Gaussian 09 GINC-KIMIK2107 CBGUSER 000006237 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 505.9890399999997 0 1 AuxInfo=1/0/N:15,10,16,17,12,14,18,19,13,7,21,20,8,9,6,11,22,2,1,4,5,3/E:(7,8)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34IIOO1OC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s8;s4s6;s7;s11;s9;s10;s12;s14s16;s13;s13;s1s19;s2s18;s5s20s21;s10;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12779.inp" -scrdir="/scratch/" chk=000006237.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000006237 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 34 127 127 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 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 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 5 5 0 0 0 0 0 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 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 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 R31 R32 R33 R34 R35 R36 1 2 3 3 4 5 5 6 6 6 7 7 8 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 20 21 8 9 11 22 34 7 8 11 9 12 10 14 15 23 24 13 16 25 18 19 17 26 27 28 29 17 30 31 21 32 20 33 22 22 2.0923 2.0922 1.3587 1.3628 1.245 1.366 0.9727 1.4198 1.3757 1.4342 1.3912 1.4059 1.4709 1.3937 1.5353 1.0973 1.095 1.4953 1.4017 1.082 1.3748 1.3749 1.3981 1.0835 1.0951 1.0944 1.0952 1.3972 1.0871 1.0872 1.3949 1.0867 1.395 1.0867 1.3948 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 22 7 7 8 6 6 9 3 3 6 3 3 7 8 8 8 15 15 23 4 4 6 7 7 16 11 11 18 9 9 17 10 10 10 27 27 28 12 12 17 14 14 16 13 13 21 13 13 20 1 1 19 2 2 18 5 5 20 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 34 8 11 11 9 12 12 6 10 10 7 14 14 15 23 24 23 24 24 6 13 13 16 25 25 18 19 19 17 26 26 27 28 29 28 29 29 17 30 30 16 31 31 21 32 32 20 33 33 19 22 22 18 22 22 20 21 21 106.8728 108.4895 106.372 128.475 125.153 105.7758 135.694 118.5302 110.7479 115.863 133.3891 110.2315 125.6561 124.1125 112.9448 109.3435 110.9486 108.2806 109.3586 105.6735 123.4691 115.452 121.0757 118.6687 123.4514 117.8799 118.4935 118.5635 122.943 116.3905 121.9404 121.6691 110.9759 110.1917 110.9468 108.3149 107.9904 108.3252 121.0511 119.4263 119.5226 121.247 119.3415 119.4115 118.5355 120.3498 121.1147 118.5308 120.3509 121.1184 118.2259 121.7827 119.9913 118.2232 121.7835 119.9932 120.0102 119.9836 120.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 8 8 34 34 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 3 3 3 6 6 6 3 3 7 7 8 8 8 23 23 23 24 24 24 4 4 6 6 7 7 25 25 11 11 19 19 11 11 18 18 9 9 26 26 12 12 30 30 13 13 32 32 13 13 33 33 1 1 19 19 2 2 18 18 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 9 9 22 22 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 6 10 7 14 20 21 9 12 9 12 3 10 3 10 4 13 4 13 3 14 3 14 16 25 16 25 15 23 24 15 23 24 17 26 17 26 27 28 29 27 28 29 27 28 29 18 19 18 19 17 30 17 30 21 32 21 32 20 33 20 33 16 31 16 31 14 31 14 31 2 22 2 22 1 22 1 22 5 21 5 21 5 20 5 20 0.0172 -179.9364 -0.0029 179.9703 -0.0146 -179.9583 0.0215 179.9981 -179.9988 -0.0221 -0.0244 179.9183 179.995 -0.0624 179.3347 0.002 -0.689 179.9783 -0.0117 -179.9854 -179.9932 0.0332 179.9847 0.0063 -0.0409 179.9807 -90.0642 30.5737 146.7398 89.9954 -149.3667 -33.2006 -179.9726 0.014 -0.003 179.9836 -60.9307 179.0976 59.1317 177.8273 57.8556 -62.1102 63.1425 -56.8293 -176.7951 -89.3822 90.6142 90.0013 -90.0023 0.0207 -179.9764 -179.9997 0.0031 -179.9955 -0.009 0.0082 179.9947 179.9895 -0.0104 -0.0142 179.9858 -0.0188 179.9907 179.9946 0.0041 0.01 -179.9995 -179.9929 -0.0024 179.9489 -0.0005 -0.0375 -179.9868 179.9812 0.0124 -0.0188 -179.9876 0.0834 -179.9729 -179.9489 -0.0052 -0.0046 -179.9484 179.9429 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 11935 NPrTT= 60499 LenC2= 10804 LenP2D= 34933. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 246 RedAO= T EigKep= 4.92D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00282 0.00547 0.01539 0.01712 0.01850 0.02006 0.02022 0.02058 0.02072 0.02094 0.02116 0.02122 0.02132 0.02146 0.02151 0.02157 0.02165 0.02172 0.02203 0.02254 0.02293 0.02350 0.02367 0.02377 0.03009 0.04337 0.04907 0.05396 0.05544 0.05699 0.09420 0.12315 0.13258 0.14382 0.15783 0.15865 0.15926 0.15989 0.15999 0.16003 0.16009 0.16100 0.16235 0.17050 0.18934 0.21984 0.22029 0.22722 0.23333 0.23573 0.24043 0.24672 0.24914 0.24943 0.24984 0.25062 0.25116 0.25568 0.27037 0.28321 0.29059 0.30648 0.33636 0.34089 0.34153 0.34284 0.34335 0.34703 0.35087 0.35145 0.35200 0.35221 0.35530 0.35809 0.36424 0.37987 0.40253 0.41400 0.41958 0.43031 0.43598 0.44432 0.45033 0.45442 0.45938 0.46271 0.46491 0.47542 0.48812 0.49510 0.51579 0.52381 0.52741 0.55878 0.81026 RFO step: Lambda=-2.61232826D-07. 1 2 3 0.00119323 0.00000106 0.00000000 0.00000110 0.00000091 0.00000091 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 R31 R32 R33 R34 R35 R36 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 4.08451 4.04140 2.66704 2.67682 2.41265 2.61103 1.88462 2.77827 2.64496 2.79789 2.69060 2.68158 2.82222 2.64494 2.93974 2.09034 2.08416 2.83958 2.66760 2.06677 2.68506 2.68015 2.67123 2.06606 2.08400 2.08693 2.08616 2.68874 2.06973 2.06910 2.64834 2.06667 2.65351 2.06479 2.69182 2.69269 1.86138 1.93708 1.86429 2.28032 2.13622 1.85020 2.37393 2.05787 1.93117 2.02074 2.33125 1.91728 2.18807 2.17776 1.95713 1.90028 1.89513 1.91607 1.89576 1.89856 2.10432 2.07739 2.10124 2.07027 2.11433 2.09855 2.05973 2.13832 2.08239 2.02783 2.12161 2.13371 1.91846 1.91690 1.93984 1.89255 1.90376 1.89148 2.12253 2.08122 2.07944 2.10981 2.08510 2.08824 2.10671 2.06212 2.11428 2.08718 2.09676 2.09894 2.08788 2.06960 2.12571 2.09751 2.07866 2.10701 2.16409 2.06192 2.05718 -0.02936 3.10629 0.02017 -3.10872 -0.01235 3.12680 -0.01356 3.07199 -3.08111 0.00444 0.02680 -3.10740 3.10187 -0.03233 2.56223 -0.60315 -0.49539 2.62241 -0.00419 3.12479 -3.10175 0.02723 -3.10259 0.03035 -0.02197 3.11098 -1.44286 0.68095 2.74547 1.69106 -2.46832 -0.40379 3.11489 -0.01796 -0.01216 3.13818 -1.09017 3.11215 1.01920 3.07828 0.99740 -1.09555 1.00432 -1.07655 3.11368 -0.39785 2.66353 2.76716 -0.45464 0.00398 -3.14080 -3.12905 0.00936 3.08417 -0.04534 0.02014 -3.10937 -3.06767 0.04726 -0.00729 3.10764 -0.00741 -3.13970 3.12537 -0.00692 0.01142 -3.13949 -3.12699 0.00528 3.12477 -0.01780 -0.02927 3.11134 3.13163 -0.00797 0.01673 -3.12287 0.00990 -3.12925 -3.13366 0.01037 0.00389 -3.14000 -3.13674 0.00256 0.00001 0.00000 -0.00002 0.00009 0.00006 -0.00001 -0.00002 0.00001 -0.00007 -0.00007 -0.00007 0.00001 0.00001 -0.00002 0.00003 0.00003 0.00001 0.00007 0.00000 0.00002 -0.00008 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00006 -0.00006 0.00003 0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00008 -0.00006 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00004 0.00000 0.00004 0.00000 0.00002 -0.00002 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00003 0.00005 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00013 0.00002 -0.00014 0.00012 0.00006 -0.00003 -0.00001 0.00005 -0.00013 -0.00003 -0.00015 0.00004 -0.00003 -0.00004 0.00018 0.00008 -0.00003 0.00029 -0.00001 0.00004 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0.00114 0.00074 0.00107 -0.00076 -0.00173 -0.00029 -0.00127 0.00001 -0.00005 -0.00015 -0.00022 -0.00103 -0.00068 -0.00008 0.00027 0.00110 0.00154 0.00010 0.00055 -0.00006 -0.00013 -0.00001 -0.00009 0.00004 0.00012 0.00011 0.00019 -0.00020 0.00002 -0.00056 -0.00034 -0.00032 -0.00007 -0.00077 -0.00051 0.00025 0.00026 -0.00001 0.00000 0.00025 0.00024 0.00003 0.00002 -0.00008 -0.00001 0.00009 0.00014 0.00002 -0.00001 -0.00005 0.00003 -0.00002 -0.00013 0.00000 0.00000 0.00002 0.00001 -0.00006 0.00005 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00005 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00005 -0.00009 0.00010 -0.00011 0.00007 -0.00007 0.00004 0.00005 -0.00007 0.00001 -0.00010 0.00003 0.00007 -0.00011 0.00010 0.00001 0.00002 0.00005 -0.00018 -0.00012 0.00019 0.00004 -0.00004 0.00005 -0.00001 -0.00003 0.00008 -0.00005 -0.00008 0.00006 0.00005 -0.00001 0.00000 0.00001 0.00017 0.00006 -0.00004 -0.00018 -0.00011 0.00010 0.00003 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0.00043 0.00011 0.00031 0.00089 0.00057 0.00077 0.00128 0.00096 0.00116 -0.00103 -0.00158 -0.00040 -0.00096 0.00026 0.00006 -0.00016 -0.00036 -0.00093 -0.00063 -0.00039 -0.00009 0.00078 0.00108 0.00020 0.00050 0.00004 0.00001 -0.00012 -0.00015 -0.00014 -0.00010 0.00006 0.00010 0.00001 0.00021 -0.00030 -0.00010 -0.00022 0.00016 -0.00052 -0.00014 0.00032 0.00004 -0.00006 -0.00034 0.00009 0.00035 -0.00011 0.00015 4.08456 4.04141 2.66698 2.67708 2.41273 2.61099 1.88456 2.77835 2.64482 2.79772 2.69045 2.68162 2.82222 2.64492 2.93985 2.09046 2.08416 2.83987 2.66761 2.06682 2.68479 2.68039 2.67123 2.06605 2.08397 2.08687 2.08618 2.68876 2.06973 2.06911 2.64841 2.06667 2.65344 2.06474 2.69198 2.69251 1.86153 1.93712 1.86438 2.28021 2.13637 1.85027 2.37395 2.05774 1.93106 2.02042 2.33168 1.91710 2.18807 2.17793 1.95717 1.90012 1.89546 1.91566 1.89639 1.89813 2.10422 2.07719 2.10152 2.07031 2.11444 2.09841 2.05955 2.13831 2.08254 2.02777 2.12157 2.13380 1.91878 1.91683 1.93938 1.89269 1.90374 1.89159 2.12255 2.08113 2.07951 2.10976 2.08513 2.08826 2.10669 2.06221 2.11423 2.08703 2.09692 2.09893 2.08791 2.06960 2.12568 2.09747 2.07872 2.10699 2.16401 2.06191 2.05727 -0.02860 3.10630 0.01962 -3.10849 -0.01282 3.12661 -0.01324 3.07124 -3.08286 0.00162 0.02612 -3.10715 3.10305 -0.03023 2.56506 -0.60095 -0.49491 2.62226 -0.00405 3.12416 -3.10078 0.02743 -3.10172 0.03165 -0.02225 3.11112 -1.44127 0.68194 2.74604 1.69168 -2.46829 -0.40420 3.11392 -0.01877 -0.01224 3.13826 -1.08973 3.11226 1.01951 3.07917 0.99798 -1.09478 1.00560 -1.07559 3.11484 -0.39888 2.66195 2.76676 -0.45560 0.00424 -3.14074 -3.12921 0.00899 3.08324 -0.04597 0.01975 -3.10946 -3.06689 0.04834 -0.00709 3.10814 -0.00737 -3.13970 3.12526 -0.00707 0.01128 -3.13960 -3.12693 0.00538 3.12477 -0.01759 -0.02957 3.11124 3.13142 -0.00781 0.01622 -3.12300 0.01022 -3.12922 -3.13372 0.01003 0.00398 -3.13964 -3.13685 0.00272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000025 0.006773 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.545172e-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 R31 R32 R33 R34 R35 R36 1 2 3 3 4 5 5 6 6 6 7 7 8 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 20 21 8 9 11 22 34 7 8 11 9 12 10 14 15 23 24 13 16 25 18 19 17 26 27 28 29 17 30 31 21 32 20 33 22 22 2.1614 2.1386 1.4113 1.4165 1.2767 1.3817 0.9973 1.4702 1.3997 1.4806 1.4238 1.419 1.4935 1.3996 1.5556 1.1062 1.1029 1.5026 1.4116 1.0937 1.4209 1.4183 1.4136 1.0933 1.1028 1.1044 1.1039 1.4228 1.0953 1.0949 1.4014 1.0936 1.4042 1.0926 1.4245 1.4249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 22 7 7 8 6 6 9 3 3 6 3 3 7 8 8 8 15 15 23 4 4 6 7 7 16 11 11 18 9 9 17 10 10 10 27 27 28 12 12 17 14 14 16 13 13 21 13 13 20 1 1 19 2 2 18 5 5 20 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 34 8 11 11 9 12 12 6 10 10 7 14 14 15 23 24 23 24 24 6 13 13 16 25 25 18 19 19 17 26 26 27 28 29 28 29 29 17 30 30 16 31 31 21 32 32 20 33 33 19 22 22 18 22 22 20 21 21 106.6492 110.9868 106.8159 130.6529 122.3961 106.0085 136.0164 117.9072 110.6479 115.7801 133.5709 109.8522 125.3671 124.7764 112.1355 108.878 108.5829 109.7828 108.6189 108.7798 120.5684 119.0256 120.3922 118.6176 121.1422 120.2383 118.0137 122.5169 119.312 116.186 121.5593 122.2528 109.9199 109.8304 111.1448 108.4352 109.0776 108.3738 121.6118 119.2451 119.1429 120.8832 119.4673 119.6474 120.7058 118.151 121.1395 119.5865 120.1354 120.2604 119.6265 118.5794 121.7939 120.1785 119.0985 120.723 123.9932 118.139 117.8676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 9 9 8 8 34 34 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 3 3 3 6 6 6 3 3 7 7 8 8 8 23 23 23 24 24 24 4 4 6 6 7 7 25 25 11 11 19 19 11 11 18 18 9 9 26 26 12 12 30 30 13 13 32 32 13 13 33 33 1 1 19 19 2 2 18 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 9 9 22 22 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 6 10 7 14 20 21 9 12 9 12 3 10 3 10 4 13 4 13 3 14 3 14 16 25 16 25 15 23 24 15 23 24 17 26 17 26 27 28 29 27 28 29 27 28 29 18 19 18 19 17 30 17 30 21 32 21 32 20 33 20 33 16 31 16 31 14 31 14 31 2 22 2 22 1 22 1 22 5 21 5 21 5 20 5 -1.6824 177.9771 1.1555 -178.1164 -0.7078 179.1522 -0.7769 176.0118 -176.5344 0.2543 1.5356 -178.0412 177.7243 -1.8525 146.8051 -34.5577 -28.3839 150.2532 -0.2401 179.0371 -177.717 1.5601 -177.7656 1.739 -1.2588 178.2457 -82.6697 39.0156 157.3041 96.8905 -141.4242 -23.1357 178.4698 -1.0293 -0.6965 179.8045 -62.4619 178.3129 58.3956 176.3723 57.1471 -62.7703 57.5434 -61.6818 178.4009 -22.7953 152.609 158.5466 -26.049 0.2281 -179.9546 -179.2811 0.5362 176.7101 -2.5976 1.154 -178.1537 -175.7646 2.7078 -0.4177 178.0548 -0.4245 -179.8917 179.0707 -0.3964 0.6541 -179.8797 -179.1634 0.3028 179.0359 -1.0201 -1.6772 178.2668 179.4293 -0.4567 0.9588 -178.9272 0.5674 -179.2929 -179.5454 0.5943 0.2229 -179.9085 -179.7217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 505.9890399999997 AuxInfo=1/0/N:15,10,16,17,12,14,18,19,13,7,21,20,8,9,6,11,22,2,1,4,5,3/E:(7,8)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34IIOO1OC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s8;s4s6;s7;s11;s9;s10;s12;s14s16;s13;s13;s1s19;s2s18;s5s20s21;s10;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.103280 0.000000 8.110425 8.107626 0.000000 6.031301 6.017819 4.236411 0.000000 3.235403 3.234876 8.527170 6.247575 0.000000 6.218948 6.216796 2.250136 2.361455 6.468047 0.000000 6.222836 6.220596 2.259132 3.694305 6.388705 1.419811 0.000000 7.435928 7.433672 1.358712 2.914222 7.835659 1.375732 2.238226 0.000000 7.456657 7.453874 1.362779 4.581039 7.752167 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5.241446 5.946924 3.981478 6.732044 1.093311 5.782174 3.470163 2.200667 8.043852 6.531172 7.688953 9.002383 8.870779 5.175770 6.141838 5.074934 0.000000 9.149746 8.383654 3.706141 2.915457 9.237535 3.449504 4.539936 2.807671 4.621785 2.192079 3.595530 5.739810 5.066840 5.825324 1.102806 6.739085 6.782967 5.673191 6.112983 7.426709 7.073481 7.876451 3.103069 2.493717 6.088798 6.196074 0.000000 10.070660 9.680619 4.177328 4.138560 10.403999 4.536776 5.647317 3.475794 5.427785 2.192082 4.813466 6.992019 6.272075 6.567018 1.104356 7.910136 7.735808 6.964360 7.172706 8.501405 8.331700 9.049237 2.510166 2.520089 7.459639 6.707182 1.790545 0.000000 9.755247 9.903968 3.011012 4.337877 10.373629 3.920004 4.648160 2.795394 4.168855 2.208550 4.645368 5.945266 6.138765 5.129465 1.103946 6.650231 6.314597 7.012624 6.914622 8.305406 8.388569 8.992167 2.565840 3.101850 6.576923 5.195925 1.797419 1.790778 0.000000 5.707247 8.592225 5.262420 6.749385 7.280764 4.817473 3.426908 5.694606 3.856845 7.186460 5.602050 2.168633 5.448831 3.449541 7.856383 1.095253 2.177567 6.397581 4.924519 5.473398 6.818911 6.418930 7.651045 7.611898 2.497535 4.366883 7.696613 8.943156 7.687138 0.000000 7.397393 10.666523 4.655732 7.641492 9.406896 5.358208 3.932010 5.650998 3.388926 7.036910 6.595094 3.457197 6.908300 2.172490 7.630066 2.182776 1.094920 8.089776 6.452407 7.286624 8.759562 8.418604 7.209979 7.751447 4.353054 2.535794 7.762083 8.668560 7.171182 2.497822 0.000000 6.061539 3.176259 6.349310 2.503869 4.583745 4.092552 4.988753 5.134570 6.260567 5.538042 2.667824 5.208297 2.163603 7.471197 5.961284 6.586687 7.588735 1.093635 3.430174 3.900360 2.178353 3.454204 6.524331 4.925327 4.556420 8.417228 5.215459 6.562370 6.733404 7.035349 8.625597 0.000000 3.164669 6.062192 4.377867 3.994959 4.644135 2.760271 2.758470 3.832642 3.839805 4.918059 2.793688 2.843920 2.182058 4.742117 6.149324 3.933826 4.751551 3.443360 1.092642 2.170692 3.923581 3.458315 5.389204 4.729814 2.670925 5.679911 6.066118 6.983832 6.590674 4.488469 5.707557 4.333017 0.000000 2.659462 4.178460 8.965988 6.983091 0.997296 6.977245 7.022779 8.228981 8.306007 9.099514 6.202284 6.440880 4.712395 9.023780 10.161207 7.303824 8.544319 4.425909 3.943330 2.547602 3.255434 1.972493 9.709578 8.570828 5.555735 10.046393 9.773827 10.882832 10.786098 7.188946 9.281794 5.393547 4.660952 0.000000 0.1645728 0.0903288 0.0645761 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= 238 238 238 239 240 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11935 NPrTT= 60499 LenC2= 10681 LenP2D= 34333. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 246 RedAO= T EigKep= 5.05D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 242 242 242 242 242 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -902.011023854248 -901.492213554471 0.518810299777 -902.014504483764 -0.522290929293 -902.338360989976 -0.323856506212 -902.354200557693 -0.015839567717 -902.362232249588 -0.008031691895 -902.362953464773 -0.000721215185 -902.363029769276 -0.000076304503 -902.363043184788 -0.000013415513 -902.363046484895 -0.000003300107 -902.363047158303 -0.000000673408 -902.363047350724 -0.000000192421 -902.363047370012 -0.000000019288 -902.363047372385 -0.000000002373 -902.363047372903 -0.000000000518 -902.363047372936 -0.000000000033 -902.363047372934 0.000000000002 -902.363047373 17 8.837645422724e+02 -5.350519404860e+03 1.936053690042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255869. IVT= 203610 IEndB= 203610 NGot= 2818572288 MDV= 2356850908 LenX= 2356850908 LenY= 2356789951 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.69384527e-01 -8.90251854e-01 5.87187014e-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 30 31 32 33 34 53 53 8 8 8 6 6 6 6 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 0.010745895 -0.005953228 0.016187207 0.009405042 -0.002490086 -0.011608144 -0.038543192 0.004094649 0.001906195 -0.010495617 0.044584077 0.005115980 0.010293604 -0.001752642 -0.025930106 0.012053155 0.008767970 -0.000238162 0.021822672 -0.020668300 -0.003551428 -0.003432903 0.033719779 0.008087707 -0.005900655 -0.041709690 -0.005414583 -0.007227468 0.010678769 0.007817833 0.013899146 -0.006507094 -0.001455239 0.006181794 -0.007155270 -0.000938823 -0.033986588 0.000612889 0.003220725 -0.005805089 0.001932183 0.000514867 0.001264270 0.000927399 -0.005611932 0.012339553 0.002355848 -0.000084858 -0.011603456 -0.011360215 -0.000854027 0.008562862 -0.001071749 -0.018555728 0.008598184 -0.005236373 0.019979051 -0.018464876 0.007440100 0.008139655 -0.005467290 0.004078418 -0.011157692 0.014186614 -0.005707550 0.001389485 -0.005840501 -0.004159193 0.002308708 0.007589608 0.001123339 -0.000056951 0.006025164 0.005134992 0.000277537 -0.006916947 -0.000602674 0.000143900 0.004968333 0.002008977 -0.002326841 -0.002486566 0.005427891 0.000833726 -0.004260467 -0.003055211 -0.003403164 0.003834077 -0.003673903 -0.000638218 -0.002222255 -0.005091114 -0.000530685 -0.001122357 0.000521727 -0.004245081 -0.001441811 -0.000246238 0.003902836 0.013448066 -0.006968476 0.016776251 0.044584077 0.011781272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.394294908255 -902.394440355611 -0.000145447356 -902.394439442416 0.000000913195 -902.394440656164 -0.000001213748 -902.394440706628 -0.000000050464 -902.394440724796 -0.000000018168 -902.394440726071 -0.000000001275 -902.394440726167 -0.000000000096 -902.394440726157 0.000000000011 -902.394440726 9 8.821565458608e+02 -5.273014571775e+03 1.898381314913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255869. IVT= 203610 IEndB= 203610 NGot= 2818572288 MDV= 2356850908 LenX= 2356850908 LenY= 2356789951 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841028 -18.824533 -18.759626 -10.014545 -10.003191 -9.988063 -9.982794 -9.974086 -9.973569 -9.945841 -9.941472 -9.937779 -9.935731 -9.931835 -9.925679 -9.922516 -9.921756 -9.918582 -9.915794 -9.889785 -1.031110 -1.009783 -0.953336 -0.818823 -0.795673 -0.758127 -0.735502 -0.726483 -0.717249 -0.690045 -0.666787 -0.664854 -0.644663 -0.620790 -0.594787 -0.575366 -0.570705 -0.561480 -0.536540 -0.521997 -0.506706 -0.474663 -0.464992 -0.457155 -0.435426 -0.424716 -0.417372 -0.410392 -0.400457 -0.400227 -0.393573 -0.392962 -0.390412 -0.376183 -0.366541 -0.362350 -0.351217 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.03908 0.96897 1.03800 0.92450 0.86426 0.79283 0.63847 0.54555 0.02284 0.01880 0.01556 1.03651 0.96241 0.89528 1.00257 0.92524 0.56762 0.74833 0.63193 0.02043 0.02887 0.02534 1.13240 0.85923 0.95695 0.90253 1.19679 0.99337 1.22784 0.35611 0.18065 0.44103 1.13254 0.85914 0.97362 0.88366 1.33826 1.03922 0.98316 0.44489 0.24402 0.33375 1.13231 0.85939 0.95143 0.90038 1.06082 1.21001 1.18506 0.30175 0.40630 0.37083 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0.222842 0.222938 0.230174 0.233675 0.294298 0.297057 0.350280 0.00000 -4.24334242e-01 -1.15398620e+00 8.52876459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0785 -2.9331 2.1678 3.8034 -151.6917 -150.2159 -155.8918 -5.6554 3.5210 -0.6271 0.9082 2.3839 -3.2920 -5.6554 3.5210 -0.6271 -397.9933 -79.7261 0.9969 -149.1206 -37.6355 33.7244 -98.3026 -9.6587 11.8493 -20.1171 -9934.1909 -3242.2441 -1800.8427 -459.0524 289.1094 -346.2889 680.7633 198.3524 609.1384 -2051.4803 -1867.4840 -857.1813 64.4520 27.9225 -142.6103 0 -902.3944407 9.24E-9 5.075E-5 0.6751879,1.7723396,-2.4475275,-4.2046793,2.6177564,-0.4662251 C01 [X(C17H12I2O3)] -0.4243342 -1.1539862 0.8528765 @ -0.000000145 -0.000004790 0.000003605 -0.000003855 0.000004609 -0.000005218 -0.000007166 0.000107257 -0.000046561 -0.000028762 0.000070932 0.000025254 -0.000021347 -0.000021673 0.000011737 -0.000146212 0.000088151 -0.000147947 -0.000017757 0.000020210 0.000132500 0.000116489 0.000014037 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505.9890399999997 AuxInfo=1/0/N:15,10,16,17,12,14,18,19,13,7,21,20,8,9,6,11,22,2,1,4,5,3/E:(7,8)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34IIOO1OC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s8;s4s6;s7;s11;s9;s10;s12;s14s16;s13;s13;s1s19;s2s18;s5s20s21;s10;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000006237 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H12I2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 505.9890399999997 0 1 AuxInfo=1/0/N:15,10,16,17,12,14,18,19,13,7,21,20,8,9,6,11,22,2,1,4,5,3/E:(7,8)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34IIOO1OC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s8;s4s6;s7;s11;s9;s10;s12;s14s16;s13;s13;s1s19;s2s18;s5s20s21;s10;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12370.inp" -scrdir="/scratch/" chk=000006237-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 000006237 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 34 127 127 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 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 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 5 5 0 0 0 0 0 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 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 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| 0.000249 0.000075 0.091249 0.023498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.038466e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.0822344039 246 566 246 76 76 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 34 34 34 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 0 0 0 0 0 505.9890399999997 AuxInfo=1/0/N:15,10,16,17,12,14,18,19,13,7,21,20,8,9,6,11,22,2,1,4,5,3/E:(7,8)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34IIOO1OC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s8;s4s6;s7;s11;s9;s10;s12;s14s16;s13;s13;s1s19;s2s18;s5s20s21;s10;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.161021 0.000000 7.414054 9.226728 0.000000 6.733713 5.633644 4.287122 0.000000 3.317432 3.183699 8.789878 6.392620 0.000000 5.897396 6.915058 2.311716 2.396828 6.670276 0.000000 5.643816 7.505393 2.324551 3.746777 6.853511 1.470198 0.000000 6.990506 8.101202 1.411335 2.934660 7.942821 1.399655 2.304588 0.000000 6.669720 8.898847 1.416512 4.640663 8.199474 2.311550 1.423803 2.268026 0.000000 8.016886 8.591474 2.460830 3.068911 8.745383 2.659128 3.787147 1.493456 3.658261 0.000000 5.656871 5.578222 3.720983 1.276718 5.734554 1.480577 2.681376 2.524221 3.768024 3.226871 0.000000 5.099793 7.268741 3.645038 4.616781 6.344895 2.679070 1.419031 3.713241 2.435599 5.182539 3.458554 0.000000 4.444437 4.436215 4.865830 2.397833 4.235728 2.588657 3.282348 3.831553 4.597001 4.624639 1.502641 3.519871 0.000000 7.193082 9.947881 2.502124 6.003885 9.018405 3.670393 2.501903 3.624661 1.399642 4.929767 5.088224 2.888360 5.761938 0.000000 9.284330 9.124198 3.237096 3.507279 9.706634 3.566983 4.600754 2.530067 4.403435 1.555640 4.003204 5.928741 5.498742 5.562245 0.000000 5.723786 8.490387 4.167756 5.966310 7.334613 3.879166 2.434180 4.649031 2.761750 6.140199 4.834845 1.411635 4.909379 2.467233 6.829769 0.000000 6.738203 9.739688 3.735931 6.552218 8.604058 4.265892 2.837292 4.620719 2.388152 6.042974 5.504019 2.474407 5.864699 1.413552 6.683602 1.422821 0.000000 4.968562 3.090472 6.144480 2.831768 3.697252 3.835026 4.561027 5.021064 5.904780 5.620952 2.506473 4.636593 1.420872 7.055553 6.287166 6.001643 7.071314 0.000000 3.105508 4.969707 5.057823 3.656187 3.754417 3.066200 3.300825 4.291724 4.567123 5.264004 2.561374 3.260644 1.418276 5.544481 6.368247 4.486433 5.481876 2.450207 0.000000 2.161427 4.425587 6.426040 4.797341 2.477687 4.461417 4.567801 5.694565 5.839055 6.628242 3.834696 4.224773 2.439217 6.681499 7.729939 5.286029 6.414346 2.807251 1.404176 0.000000 4.442210 2.138617 7.310395 4.213468 2.407586 5.022421 5.543991 6.264157 6.931299 6.919515 3.805502 5.352486 2.452858 7.973279 7.667079 6.611960 7.807644 1.401440 2.831113 2.440682 0.000000 3.105887 3.093211 7.459708 5.056637 1.381698 5.305103 5.573905 6.576544 6.930430 7.383019 4.354994 5.201845 2.855033 7.834963 8.333062 6.318316 7.539488 2.456585 2.471524 1.424453 1.424909 0.000000 8.405110 9.501801 2.592423 4.097058 9.437390 3.422524 4.347995 2.126738 3.934022 1.106158 4.147465 5.761685 5.445588 5.054085 2.192810 6.575842 6.288080 6.523963 5.888725 7.232439 7.762278 8.100081 0.000000 7.697146 7.894475 3.347337 2.528270 8.169528 2.839991 4.191704 2.120513 4.372663 1.102891 2.903046 5.505024 4.187171 5.718153 2.175301 6.618529 6.712588 5.043258 4.916801 6.200764 6.309084 6.835764 1.795953 0.000000 4.557272 6.314336 4.517527 4.501376 5.404570 3.043841 2.194326 4.305115 3.441205 5.690953 3.344585 1.093690 3.001029 3.981792 6.424500 2.178043 3.461939 3.909886 2.741435 3.493468 4.463819 4.308490 6.378524 5.830882 0.000000 8.118312 10.983198 2.800748 6.765033 10.060800 4.482103 3.487843 4.134639 2.180854 5.241446 5.946924 3.981478 6.732044 1.093311 5.782173 3.470163 2.200668 8.043853 6.531172 7.688953 9.002382 8.870779 5.175770 6.141837 5.074935 0.000000 9.149747 8.383655 3.706140 2.915458 9.237535 3.449504 4.539935 2.807671 4.621786 2.192079 3.595530 5.739810 5.066841 5.825324 1.102807 6.739085 6.782967 5.673191 6.112984 7.426708 7.073481 7.876451 3.103069 2.493717 6.088798 6.196073 0.000000 10.070660 9.680619 4.177328 4.138560 10.403999 4.536776 5.647316 3.475794 5.427786 2.192082 4.813465 6.992019 6.272075 6.567018 1.104356 7.910137 7.735809 6.964359 7.172706 8.501404 8.331699 9.049236 2.510165 2.520089 7.459638 6.707182 1.790546 0.000000 9.755247 9.903968 3.011012 4.337877 10.373629 3.920004 4.648159 2.795394 4.168855 2.208550 4.645367 5.945266 6.138765 5.129465 1.103945 6.650232 6.314597 7.012624 6.914622 8.305405 8.388569 8.992166 2.565840 3.101849 6.576923 5.195925 1.797418 1.790778 0.000000 5.707247 8.592225 5.262420 6.749385 7.280764 4.817473 3.426909 5.694606 3.856846 7.186461 5.602050 2.168634 5.448831 3.449542 7.856383 1.095253 2.177567 6.397581 4.924519 5.473398 6.818911 6.418930 7.651045 7.611898 2.497535 4.366884 7.696613 8.943157 7.687139 0.000000 7.397393 10.666523 4.655732 7.641492 9.406896 5.358208 3.932010 5.650997 3.388925 7.036910 6.595094 3.457197 6.908300 2.172490 7.630065 2.182776 1.094920 8.089776 6.452407 7.286624 8.759562 8.418603 7.209979 7.751446 4.353054 2.535794 7.762083 8.668560 7.171182 2.497822 0.000000 6.061539 3.176259 6.349310 2.503869 4.583746 4.092552 4.988753 5.134570 6.260568 5.538042 2.667824 5.208297 2.163603 7.471198 5.961285 6.586687 7.588735 1.093634 3.430173 3.900360 2.178353 3.454203 6.524331 4.925327 4.556419 8.417228 5.215460 6.562370 6.733404 7.035349 8.625596 0.000000 3.164669 6.062192 4.377868 3.994959 4.644135 2.760271 2.758470 3.832642 3.839806 4.918059 2.793688 2.843920 2.182059 4.742118 6.149324 3.933827 4.751552 3.443361 1.092643 2.170691 3.923581 3.458315 5.389204 4.729813 2.670925 5.679911 6.066118 6.983832 6.590674 4.488470 5.707557 4.333017 0.000000 2.659462 4.178460 8.965989 6.983092 0.997297 6.977246 7.022780 8.228981 8.306008 9.099514 6.202285 6.440880 4.712395 9.023781 10.161207 7.303825 8.544319 4.425910 3.943331 2.547603 3.255435 1.972494 9.709578 8.570828 5.555734 10.046394 9.773828 10.882832 10.786099 7.188947 9.281794 5.393547 4.660952 0.000000 C17H12I2O3 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 0 0 0 0 0 505.9890399999997 AuxInfo=1/0/N:15,10,16,17,12,14,18,19,13,7,21,20,8,9,6,11,22,2,1,4,5,3/E:(7,8)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34IIOO1OC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s8;s4s6;s7;s11;s9;s10;s12;s14s16;s13;s13;s1s19;s2s18;s5s20s21;s10;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1645728 0.0903288 0.0645761 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= 11935 NPrTT= 60499 LenC2= 10681 LenP2D= 34333. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 246 RedAO= T EigKep= 5.05D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 242 242 242 242 242 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -902.074151097350 -901.456387792789 0.617763304561 -902.009071530980 -0.552683738191 -899.889329140892 2.119742390089 -902.348201414319 -2.458872273427 -902.379952473041 -0.031751058723 -902.392162656442 -0.012210183401 -902.393940178504 -0.001777522062 -902.394316484908 -0.000376306404 -902.394385895975 -0.000069411068 -902.394410856892 -0.000024960917 -902.394414314579 -0.000003457687 -902.394415831786 -0.000001517206 -902.394416027809 -0.000000196023 -902.394416056703 -0.000000028894 -902.394416059265 -0.000000002562 -902.394416059479 -0.000000000214 -902.394416059490 -0.000000000010 -902.394416059464 0.000000000026 -902.394416059 19 8.821568159746e+02 -5.273015493718e+03 1.898382027280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255777. IVT= 203518 IEndB= 203518 NGot= 939524096 MDV= 477802808 LenX= 477802808 LenY= 477741851 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523506 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=469062672. 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= 30381 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 7.88D+02 1.14D+01. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.23D+02 3.08D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 9.61D-01 1.75D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.00D-03 2.96D-03. 89 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.49D-07 2.94D-05. 20 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 3.09D-11 4.40D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 5.18D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 523 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.570 -12.420 289.558 16.360 27.194 144.259 612.429 -13.553 575.884 64.203 69.244 257.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3601.100S 2017-04-14T13:37:56.000+02:00 -18.84102 -18.82452 -18.75961 -10.01454 -10.00319 -9.98806 -9.98278 -9.97408 -9.97356 -9.94584 -9.94147 -9.93777 -9.93573 -9.93183 -9.92567 -9.92251 -9.92175 -9.91858 -9.91580 -9.88978 -1.03111 -1.00977 -0.95333 -0.81882 -0.79567 -0.75812 -0.73549 -0.72648 -0.71724 -0.69004 -0.66679 -0.66483 -0.64466 -0.62078 -0.59478 -0.57536 -0.57070 -0.56148 -0.53654 -0.52199 -0.50670 -0.47466 -0.46498 -0.45715 -0.43542 -0.42471 -0.41737 -0.41039 -0.40045 -0.40022 -0.39357 -0.39295 -0.39041 -0.37617 -0.36654 -0.36234 -0.35121 -0.34696 -0.34392 -0.33580 -0.32358 -0.32141 -0.32027 -0.31647 -0.30956 -0.30629 -0.29711 -0.27309 -0.27152 -0.26143 -0.23703 -0.23183 -0.22983 -0.22174 -0.21685 -0.20811 -0.10977 -0.10293 -0.07336 -0.06786 -0.06499 -0.03971 -0.03715 0.00744 0.02133 0.02802 0.03304 0.04194 0.05125 0.05276 0.05835 0.06096 0.08059 0.08753 0.10114 0.10515 0.11113 0.11994 0.12316 0.12944 0.13475 0.13651 0.14176 0.14973 0.15981 0.16314 0.17314 0.17428 0.18523 0.19263 0.19518 0.19589 0.20284 0.20964 0.22017 0.22754 0.23823 0.24958 0.25507 0.26063 0.26365 0.27066 0.27648 0.28563 0.29198 0.29521 0.30009 0.30687 0.31189 0.31959 0.32987 0.33277 0.33776 0.34078 0.34749 0.35159 0.35629 0.36145 0.36760 0.37407 0.37755 0.38358 0.38971 0.39528 0.39794 0.40010 0.40267 0.41170 0.41931 0.42963 0.43188 0.43542 0.44982 0.45257 0.46538 0.47220 0.48583 0.48917 0.49513 0.50511 0.52290 0.52461 0.53994 0.55019 0.55408 0.56547 0.58963 0.60454 0.61184 0.61664 0.62272 0.63469 0.65068 0.66491 0.67562 0.68508 0.69910 0.71542 0.74392 0.74721 0.76418 0.77612 0.78472 0.79230 0.80261 0.83681 0.84533 0.86988 0.87444 0.89087 0.89967 0.91498 0.93217 0.94084 0.97269 0.98248 0.99292 1.00220 1.01152 1.02168 1.04321 1.05793 1.06877 1.08201 1.08920 1.09921 1.11476 1.12555 1.13970 1.14851 1.16415 1.17012 1.20217 1.22609 1.24441 1.25591 1.30064 1.31986 1.38344 1.41500 1.45704 1.69316 1.72396 1.75627 12.97647 13.71804 22.25029 22.37736 22.46926 22.52460 22.53708 22.54147 22.56780 22.58021 22.59946 22.62568 22.65191 22.66386 22.66550 22.68940 22.74105 22.76372 22.78270 41.50060 41.51982 41.55113 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 30 31 32 33 34 I I O O O C C C C 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 0.131106 0.155545 -0.246910 -0.232298 -0.378285 0.061398 0.146654 0.251483 0.143859 -0.485149 -0.012393 -0.349049 0.333077 -0.359413 -0.675367 -0.250224 -0.221473 -0.303045 -0.299128 -0.540760 -0.525182 0.564988 0.224964 0.249060 0.257217 0.256450 0.251770 0.222840 0.222931 0.230145 0.233658 0.294277 0.297003 0.350249 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 19 20 21 22 I I O O O C C C C C C C C C C C C C C C C C 0.131106 0.155545 -0.246910 -0.232298 -0.028036 0.061398 0.146654 0.251483 0.143859 -0.011125 -0.012393 -0.091832 0.333077 -0.102963 0.022175 -0.020079 0.012185 -0.008768 -0.002125 -0.540760 -0.525182 0.564988 0.00000 -7.16962047e-01 1.31091641e+00 8.15450676e-02 3.39570334e+02 -1.24198554e+01 2.89557633e+02 1.63595473e+01 2.71936626e+01 1.44259455e+02 -3.9278 -1.5181 -0.0003 0.0004 0.0005 2.0992 17.1155 30.5207 35.8170 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0249 30.5086 35.8130 52.5593 73.7449 86.5214 89.2420 101.2297 104.1033 139.6281 159.9950 196.4744 200.3716 214.5792 227.2318 242.1236 272.7370 286.9633 311.8100 321.1251 364.7169 384.4046 436.0073 442.6962 458.7669 486.8329 489.5505 509.9268 539.7257 560.7130 597.7471 619.1966 640.4151 664.2550 681.7566 692.0793 727.1433 739.2428 757.8518 777.8399 780.3044 814.2792 826.1524 860.2371 884.7896 903.1259 925.5896 930.1238 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