Gaussian 09 GINC-KIMIK2065 CBGUSER 000216978 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 626.8675100000003 0 1 AuxInfo=1/0/N:16,22,10,21,12,15,18,14,19,11,20,13,9,17,2,3,1,8,5,6,7,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIOO1OO1NC3CC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s8;s11;s1s9;s2s9;s12;s10;s4s13;s14;s3s17s18;s6s7s15;s4;s21;s10;s10;s12;s12;s15;s15;s16;s16;s16;s18;s21;s21;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-732.inp" -scrdir="/scratch/" chk=000216978.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216978 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 38 127 127 127 16 16 16 16 14 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 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 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 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 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 R37 R38 1 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 18 18 21 21 21 22 22 22 13 14 19 17 21 11 20 38 20 9 10 11 13 14 16 23 24 12 15 25 26 17 18 20 27 28 29 30 31 19 19 32 22 33 34 35 36 37 2.0991 2.1013 2.0946 1.3535 1.4652 1.2171 1.3792 0.9938 1.208 1.4369 1.499 1.4141 1.3937 1.4156 1.5229 1.1138 1.1184 1.5133 1.5267 1.1162 1.1147 1.4236 1.3906 1.4963 1.1184 1.1155 1.0966 1.0996 1.096 1.4009 1.4015 1.101 1.5114 1.1103 1.1027 1.0973 1.0996 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 17 20 9 9 10 8 8 13 8 8 8 16 16 23 5 5 8 11 11 11 15 15 25 1 1 9 2 2 9 12 12 12 20 20 27 10 10 10 29 29 30 4 4 13 14 14 19 3 3 17 6 6 7 4 4 4 22 22 33 21 21 21 35 35 36 4 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 38 10 11 11 13 14 14 16 23 24 23 24 24 8 12 12 15 25 26 25 26 26 9 17 17 9 18 18 20 27 28 27 28 28 29 30 31 30 31 31 13 19 19 19 32 32 17 18 18 7 15 15 22 33 34 33 34 34 35 36 37 36 37 37 124.1608 112.7316 116.7873 123.3759 119.7836 120.356 121.6109 118.0323 112.04 108.6855 107.3219 110.9553 110.2757 107.3824 119.0728 124.2337 116.5964 110.1551 110.1938 110.9382 110.2937 110.0565 105.1013 125.012 113.3452 121.6042 123.5786 115.841 120.5764 111.1973 110.6929 110.9024 109.74 110.6474 103.4015 112.369 111.4313 110.8089 106.9219 107.727 107.3373 108.7547 131.8755 119.3338 121.3997 119.3876 119.2125 127.7381 113.1751 119.0094 119.4776 109.4979 131.0233 110.0629 98.3948 110.1656 112.6362 114.5401 109.8726 111.2761 112.3644 111.2542 107.132 107.5386 107.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 17 38 38 10 10 11 11 9 9 9 11 11 11 9 9 10 10 8 8 14 14 8 8 13 13 8 8 8 23 23 23 24 24 24 5 5 5 8 8 8 11 11 11 25 25 25 26 26 26 1 1 9 9 2 2 9 9 12 12 27 27 28 28 4 4 13 13 14 14 32 32 4 4 4 33 33 33 34 34 34 4 4 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 17 17 21 21 21 20 20 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 13 19 22 33 34 7 15 13 14 13 14 16 23 24 16 23 24 5 12 5 12 1 17 1 17 2 18 2 18 29 30 31 29 30 31 29 30 31 15 25 26 15 25 26 20 27 28 20 27 28 20 27 28 4 19 4 19 19 32 19 32 6 7 6 7 6 7 3 18 3 18 3 17 3 17 35 36 37 35 36 37 35 36 37 -167.0926 15.1643 73.1857 -168.9047 -54.0546 0.5379 -179.0969 76.2096 -103.4717 -106.4544 73.8643 77.1285 -45.843 -161.6812 -100.3084 136.7201 20.8819 -175.0483 8.3828 2.2117 -174.3573 4.83 -177.5822 -175.4775 2.1103 -1.8015 178.9573 178.51 -0.7311 -61.556 58.4222 177.871 60.1225 -179.8993 -60.4505 178.9725 -61.0493 58.3995 1.1782 -120.7362 123.2908 177.5508 55.6363 -60.3366 -170.4218 -48.1637 66.0078 -48.5666 73.6915 -172.137 66.9457 -170.7962 -56.6247 -2.833 175.2395 179.3187 -2.6088 -179.4459 0.3793 -0.1484 179.6768 -167.1536 13.2678 70.0381 -109.5404 -43.4379 136.9836 2.6399 179.2063 -174.9086 1.6578 176.7183 -0.3284 -3.1072 179.8461 167.9549 -71.9095 48.0571 59.2501 179.3857 -60.6477 -67.2813 52.8542 172.8208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 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 38 38 38 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= 13041 NPrTT= 64368 LenC2= 11531 LenP2D= 36253. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 3.77D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00143 0.00155 0.00254 0.00324 0.00486 0.00549 0.00789 0.01448 0.01697 0.01851 0.01912 0.01965 0.01994 0.02086 0.02144 0.02219 0.02296 0.03145 0.03412 0.03699 0.04095 0.04263 0.04302 0.04430 0.05323 0.05343 0.05457 0.05513 0.05573 0.05784 0.05865 0.06020 0.06129 0.07335 0.09199 0.09449 0.09740 0.12087 0.12557 0.12929 0.13104 0.13519 0.14064 0.14162 0.14357 0.15232 0.15381 0.15787 0.15986 0.16008 0.16049 0.16143 0.16418 0.19854 0.21277 0.21767 0.21992 0.23292 0.23647 0.23844 0.24738 0.24763 0.24917 0.24967 0.25188 0.25219 0.25817 0.27216 0.27665 0.28756 0.29792 0.30235 0.31143 0.31322 0.31717 0.31920 0.31949 0.32102 0.32159 0.32357 0.32448 0.32771 0.32794 0.33210 0.33591 0.33766 0.33802 0.33863 0.34015 0.34102 0.34288 0.35217 0.38034 0.39419 0.40177 0.42469 0.42948 0.45437 0.45603 0.46661 0.48723 0.48867 0.50352 0.52401 0.58527 0.85193 0.99246 RFO step: Lambda=-3.61355963D-08. 1 2 3 0.00127678 0.00000129 0.00000000 0.00000093 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 R31 R32 R33 R34 R35 R36 R37 R38 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 A60 A61 A62 A63 A64 A65 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 4.04957 4.05661 4.05647 2.63299 2.83788 2.39588 2.65222 1.88206 2.36559 2.71076 2.83276 2.65240 2.69759 2.69077 2.91089 2.08706 2.08649 2.89327 2.90516 2.09561 2.08510 2.69500 2.66524 2.85772 2.09514 2.08550 2.08475 2.08308 2.09049 2.68949 2.66394 2.06293 2.89255 2.08151 2.08964 2.09067 2.08774 2.08233 2.06572 1.90223 2.06848 2.15122 2.05580 2.10546 2.12855 2.04879 1.99436 1.87224 1.86371 1.93345 1.90681 1.88943 2.09774 2.13613 2.04814 1.93657 1.88628 1.94381 1.90569 1.93597 1.85261 2.07991 2.06391 2.13772 2.11214 2.05227 2.11808 1.96117 1.89923 1.95633 1.89258 1.90675 1.84301 1.95757 1.92620 1.90252 1.90085 1.88861 1.88641 2.08481 2.14000 2.05263 2.09238 2.09625 2.09445 2.11306 2.05229 2.11495 2.12371 1.93958 2.21963 1.96916 1.78753 1.90828 1.95179 1.94151 1.89879 1.90283 1.94681 1.94248 1.87948 1.89628 1.89429 -1.94785 1.31169 1.19692 -2.98520 -0.97339 0.02393 -3.09428 1.32923 -1.78190 -1.67637 1.49567 1.79936 -0.35106 -2.37348 -1.47073 2.66204 0.63962 3.10196 0.01117 0.09542 -2.99537 0.11922 -3.08504 -3.05148 0.02745 -0.05079 3.13178 3.12031 0.01969 -1.11626 1.00659 3.07580 1.00070 3.12355 -1.09043 3.08064 -1.07969 0.98951 0.33841 -1.75048 2.50424 -2.85518 1.33911 -0.68936 -2.72767 -0.63152 1.40029 -0.65041 1.44574 -2.80564 1.38524 -2.80180 -0.76999 -0.01383 3.01568 -3.09330 -0.06380 -3.13023 -0.00474 -0.02825 3.09723 -2.84414 0.32243 1.33905 -1.77757 -0.66145 2.50512 0.02245 3.08032 -3.00326 0.05462 3.05038 -0.01031 -0.07512 -3.13581 3.10887 -1.10102 1.01744 1.10473 -3.10516 -0.98670 -1.02234 1.05096 -3.11376 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00002 0.00003 0.00000 0.00025 -0.00031 0.00013 -0.00005 0.00003 -0.00008 -0.00007 0.00005 0.00007 -0.00014 -0.00001 0.00009 0.00016 0.00010 -0.00210 -0.00222 -0.00242 0.00005 0.00008 -0.00004 -0.00003 0.00008 0.00009 0.00071 0.00072 0.00070 0.00060 0.00061 0.00058 -0.00015 -0.00021 -0.00003 -0.00009 -0.00004 0.00002 -0.00004 0.00002 0.00034 0.00013 0.00035 0.00013 -0.00042 -0.00036 -0.00043 -0.00048 -0.00042 -0.00049 -0.00050 -0.00044 -0.00051 -0.00072 -0.00083 -0.00084 -0.00066 -0.00077 -0.00078 -0.00014 -0.00015 -0.00021 0.00000 -0.00001 -0.00007 -0.00002 -0.00003 -0.00010 -0.00018 -0.00012 -0.00024 -0.00018 -0.00032 -0.00036 -0.00010 -0.00015 0.00075 0.00078 0.00074 0.00077 0.00078 0.00081 0.00037 0.00025 0.00031 0.00020 -0.00017 -0.00007 -0.00012 -0.00002 0.00006 -0.00012 0.00007 0.00032 0.00014 0.00033 0.00044 0.00026 0.00046 4.04954 4.05658 4.05646 2.63309 2.83784 2.39587 2.65219 1.88206 2.36558 2.71074 2.83279 2.65237 2.69755 2.69078 2.91090 2.08704 2.08652 2.89325 2.90515 2.09560 2.08513 2.69497 2.66524 2.85769 2.09515 2.08549 2.08473 2.08306 2.09048 2.68942 2.66397 2.06293 2.89254 2.08153 2.08964 2.09068 2.08775 2.08231 2.06553 1.90223 2.06850 2.15121 2.05577 2.10549 2.12855 2.04876 1.99436 1.87218 1.86381 1.93349 1.90674 1.88943 2.09772 2.13618 2.04812 1.93656 1.88638 1.94375 1.90572 1.93591 1.85260 2.07992 2.06389 2.13773 2.11212 2.05229 2.11809 1.96114 1.89925 1.95633 1.89258 1.90682 1.84295 1.95763 1.92613 1.90249 1.90090 1.88861 1.88640 2.08470 2.14008 2.05265 2.09236 2.09627 2.09444 2.11314 2.05221 2.11493 2.12368 1.93960 2.21963 1.96941 1.78722 1.90842 1.95174 1.94154 1.89871 1.90276 1.94686 1.94254 1.87934 1.89627 1.89438 -1.94768 1.31179 1.19482 -2.98742 -0.97581 0.02398 -3.09420 1.32920 -1.78194 -1.67629 1.49576 1.80007 -0.35034 -2.37278 -1.47013 2.66264 0.64020 3.10181 0.01096 0.09540 -2.99546 0.11918 -3.08502 -3.05152 0.02747 -0.05045 3.13190 3.12066 0.01982 -1.11668 1.00623 3.07537 1.00022 3.12313 -1.09092 3.08014 -1.08014 0.98900 0.33769 -1.75131 2.50340 -2.85584 1.33834 -0.69014 -2.72781 -0.63166 1.40008 -0.65041 1.44574 -2.80571 1.38521 -2.80183 -0.77009 -0.01401 3.01556 -3.09354 -0.06397 -3.13054 -0.00510 -0.02836 3.09708 -2.84339 0.32321 1.33979 -1.77680 -0.66067 2.50593 0.02282 3.08058 -3.00294 0.05482 3.05021 -0.01037 -0.07524 -3.13583 3.10893 -1.10114 1.01752 1.10504 -3.10503 -0.98637 -1.02189 1.05122 -3.11330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.007404 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.046586e-08 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 R37 R38 1 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 18 18 21 21 21 22 22 22 13 14 19 17 21 11 20 38 20 9 10 11 13 14 16 23 24 12 15 25 26 17 18 20 27 28 29 30 31 19 19 32 22 33 34 35 36 37 2.1429 2.1467 2.1466 1.3933 1.5017 1.2678 1.4035 0.9959 1.2518 1.4345 1.499 1.4036 1.4275 1.4239 1.5404 1.1044 1.1041 1.5311 1.5373 1.1089 1.1034 1.4261 1.4104 1.5122 1.1087 1.1036 1.1032 1.1023 1.1062 1.4232 1.4097 1.0917 1.5307 1.1015 1.1058 1.1063 1.1048 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 17 20 9 9 10 8 8 13 8 8 8 16 16 23 5 5 8 11 11 11 15 15 25 1 1 9 2 2 9 12 12 12 20 20 27 10 10 10 29 29 30 4 4 13 14 14 19 3 3 17 6 6 7 4 4 4 22 22 33 21 21 21 35 35 36 4 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 38 10 11 11 13 14 14 16 23 24 23 24 24 8 12 12 15 25 26 25 26 26 9 17 17 9 18 18 20 27 28 27 28 28 29 30 31 30 31 31 13 19 19 19 32 32 17 18 18 7 15 15 22 33 34 33 34 34 35 36 37 36 37 37 118.3568 108.99 118.5153 123.2558 117.7887 120.6342 121.957 117.387 114.2682 107.2717 106.7828 110.7787 109.2524 108.2562 120.1917 122.3911 117.3499 110.9572 108.0761 111.372 109.1877 110.923 106.1465 119.1703 118.2532 122.4824 121.0169 117.5865 121.3569 112.3665 108.8177 112.0897 108.4367 109.2486 105.5968 112.1604 110.363 109.0065 108.9106 108.2096 108.0833 119.4506 122.6127 117.6068 119.8844 120.1062 120.0029 121.0691 117.5873 121.1775 121.6794 111.1295 127.1755 112.8245 102.4178 109.3365 111.8292 111.2406 108.7929 109.0241 111.5441 111.2957 107.6862 108.6486 108.5349 -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 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 21 21 17 17 17 38 38 10 10 11 11 9 9 9 11 11 11 9 9 10 10 8 8 14 14 8 8 13 13 8 8 8 23 23 23 24 24 24 5 5 5 8 8 8 11 11 11 25 25 25 26 26 26 1 1 9 9 2 2 9 9 12 12 27 27 28 28 4 4 13 13 14 14 32 32 4 4 4 33 33 33 34 34 4 4 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 17 17 21 21 21 20 20 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 13 19 22 33 34 7 15 13 14 13 14 16 23 24 16 23 24 5 12 5 12 1 17 1 17 2 18 2 18 29 30 31 29 30 31 29 30 31 15 25 26 15 25 26 20 27 28 20 27 28 20 27 28 4 19 4 19 19 32 19 32 6 7 6 7 6 7 3 18 3 18 3 17 3 17 35 36 37 35 36 37 35 36 -111.6036 75.1541 68.5787 -171.0392 -55.7713 1.3712 -177.2889 76.1595 -102.0956 -96.049 85.6958 103.0955 -20.1142 -135.9902 -84.2669 152.5235 36.6474 177.729 0.6398 5.4674 -171.6218 6.8306 -176.7597 -174.8367 1.573 -2.9103 179.4375 178.7806 1.1283 -63.957 57.6735 176.2304 57.3358 178.9663 -62.4769 176.5077 -61.8618 56.695 19.3896 -100.2952 143.4822 -163.5899 76.7253 -39.4973 -156.2838 -36.1833 80.2306 -37.2655 82.835 -160.7511 79.3682 -160.5313 -44.1174 -0.7922 172.7857 -177.2332 -3.6553 -179.3487 -0.2716 -1.6188 177.4583 -162.957 18.4741 76.722 -101.847 -37.8983 143.5327 1.2862 176.4894 -172.0739 3.1294 174.774 -0.5906 -4.304 -179.6687 178.125 -63.0838 58.2952 63.2961 -177.9127 -56.5337 -58.5756 60.2156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 626.8675100000003 AuxInfo=1/0/N:16,22,10,21,12,15,18,14,19,11,20,13,9,17,2,3,1,8,5,6,7,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIOO1OO1NC3CC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s8;s11;s1s9;s2s9;s12;s10;s4s13;s14;s3s17s18;s6s7s15;s4;s21;s10;s10;s12;s12;s15;s15;s16;s16;s16;s18;s21;s21;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.221340 0.000000 6.082107 5.819908 0.000000 2.767987 6.239885 3.645100 0.000000 4.866130 4.374845 8.402510 6.723148 0.000000 7.622686 6.571605 9.572814 8.719917 4.991049 0.000000 6.161296 5.906351 7.641878 6.815558 5.015079 2.236334 0.000000 3.360854 3.372712 6.358559 4.705642 2.270117 6.114998 5.288052 0.000000 3.115363 3.116087 4.922890 3.577365 3.596116 6.542575 5.280184 1.436919 0.000000 3.695153 4.178441 7.176040 5.291878 2.760635 7.357190 6.709281 1.498953 2.500603 0.000000 4.126080 3.636809 7.217258 5.668410 1.217058 4.840942 4.366462 1.414086 2.509984 2.520370 0.000000 4.480442 3.779051 6.830538 5.609540 2.417358 3.690344 2.898925 2.491161 2.892166 3.882165 1.513314 0.000000 2.099053 4.397205 4.450391 2.257761 4.544792 7.181013 5.622547 2.455888 1.393724 3.225539 3.488133 3.689722 0.000000 4.410145 2.101331 4.287762 4.138776 4.367454 6.751801 5.491513 2.490191 1.415611 3.484745 3.286256 3.367861 2.408504 0.000000 5.683273 4.807264 8.193953 7.006979 2.757423 2.349216 2.463882 3.796865 4.404343 5.008121 2.492620 1.526721 5.171561 4.809779 0.000000 5.024626 3.761827 7.399371 6.141194 3.573503 8.147250 7.632153 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5.013848 2.437321 2.440838 6.437195 5.989215 1.423217 1.409695 0.000000 6.092291 5.928750 8.457996 7.442414 4.197252 1.403494 1.251818 5.021978 5.349384 6.308464 3.839141 2.533698 5.863127 5.738821 1.512238 7.052827 6.687590 6.519182 6.943228 0.000000 4.107291 7.274107 3.631152 1.501740 7.971558 10.277274 8.349877 5.909498 4.777328 6.259029 6.936671 7.004127 3.518630 5.171752 8.502754 7.403718 2.486799 4.564567 3.260305 8.911262 0.000000 3.873178 7.443070 4.866915 2.526171 7.742408 10.753828 8.925833 5.720709 4.838146 5.699238 6.866359 7.254231 3.668480 5.441700 8.772296 6.803998 3.135729 5.137803 4.072805 9.370806 1.530674 0.000000 3.284850 4.578398 6.798483 4.939686 3.768377 8.229029 7.225602 2.109489 2.552137 1.104423 3.336861 4.560531 2.924836 3.551764 5.844603 2.190789 4.064860 4.547123 4.750826 7.041478 5.432383 4.725944 0.000000 3.569379 5.065205 8.107841 6.047630 2.438536 7.342382 6.593781 2.102854 3.299403 1.104121 2.581639 4.032555 3.842893 4.444191 4.993603 2.171041 5.216558 5.670476 5.982307 6.260469 6.775567 6.138582 1.789647 0.000000 3.527976 4.848287 6.685583 5.087026 3.030754 3.999221 2.512590 2.900403 3.075796 4.217883 2.151165 1.108948 3.348547 3.892705 2.171135 5.323042 4.338490 4.725056 4.903597 2.618818 6.493981 6.807219 4.722737 4.250860 0.000000 4.521832 3.291496 6.068985 5.343075 3.285476 4.087893 3.254993 2.697982 2.612245 4.178404 2.189260 1.103390 3.442952 2.779610 2.189163 4.899869 4.251305 3.669066 4.300764 2.961468 6.693851 7.095982 4.741289 4.590836 1.768556 0.000000 5.613375 5.445595 9.038105 7.648047 2.365698 2.792636 3.064737 3.985202 4.853727 4.937623 2.586429 2.166153 5.603777 5.486296 1.108702 5.520038 6.766631 6.621034 7.175498 2.139292 8.988718 9.101282 5.853124 4.697273 2.651249 3.072873 0.000000 6.343562 4.406774 8.459277 7.743592 3.188707 2.514079 3.268316 4.156827 4.733174 5.316783 2.973824 2.203952 5.716621 4.893364 1.103599 5.639522 6.684847 5.934794 6.736377 2.145964 9.098971 9.376323 6.215390 5.428103 3.087489 2.469864 1.762130 0.000000 5.574731 3.267710 7.522188 6.701076 4.063234 8.334167 7.950247 2.881620 3.438887 2.207213 3.812210 5.040676 4.545041 3.565965 6.010092 1.103201 5.500044 4.719826 5.560731 7.419041 7.225358 6.706871 2.546737 3.105076 5.698700 4.977258 6.094863 5.918694 0.000000 5.699039 3.854096 8.662733 7.500401 2.804463 7.369318 7.287632 2.806602 3.956840 2.183930 3.087907 4.475930 5.124000 4.386530 5.094840 1.102320 6.339913 5.745054 6.581988 6.589446 8.241891 7.742763 3.103353 2.524573 5.226467 4.739266 4.913235 4.994514 1.794550 0.000000 5.636846 4.924822 8.828709 7.416051 4.029825 8.915153 8.531265 3.485404 4.421016 2.169430 4.225416 5.700750 5.272780 4.992717 6.559980 1.106237 6.408474 6.184959 6.797626 7.999161 7.860359 7.065292 2.533255 2.472270 6.228871 5.956851 6.346606 6.619530 1.789846 1.787705 0.000000 6.043167 3.103690 3.102704 4.638322 6.622802 8.023481 7.057150 4.670642 3.456707 5.591492 5.453130 5.231325 3.906587 2.173821 6.409923 5.922408 3.453616 1.091656 2.172094 7.042441 5.333864 5.985359 5.455910 6.574961 5.542739 4.265825 7.259991 6.344125 5.227177 6.322955 6.838297 0.000000 4.588239 8.247268 4.132616 2.044482 8.718117 10.737369 8.682120 6.772674 5.674853 7.163760 7.696563 7.653167 4.337028 6.120042 9.105312 8.384697 3.320858 5.475933 4.107833 9.368692 1.101487 2.193194 6.358583 7.585212 7.021289 7.385374 9.585761 9.772335 8.265176 9.198946 8.830228 6.215311 0.000000 4.980283 7.151981 2.922229 2.139558 8.479507 10.685944 8.849145 6.297740 5.045796 6.676591 7.388199 7.425051 3.976161 5.140860 8.926296 7.662948 2.748088 4.297111 3.017161 9.359956 1.105792 2.189098 5.851006 7.330304 7.029641 6.966790 9.497453 9.416217 7.326536 8.514070 8.150136 4.883899 1.794662 0.000000 4.921119 8.302574 5.380531 3.467494 8.760797 11.856232 10.021899 6.725125 5.852484 6.585240 7.914447 8.344285 4.743595 6.361284 9.866184 7.587885 4.132644 5.965788 4.899850 10.474721 2.161236 1.106334 5.554890 7.029358 7.912798 8.163677 10.188436 10.450805 7.438222 8.578851 7.749751 6.717912 2.544074 2.506991 0.000000 3.770439 6.612021 4.845276 2.833544 7.118707 10.437809 8.780248 5.013646 4.178232 4.871141 6.267376 6.806521 3.239674 4.730529 8.333836 5.848823 2.921094 4.559988 3.731535 9.083344 2.192143 1.104786 3.857030 5.421094 6.513948 6.624772 8.649193 8.849609 5.686592 6.825614 6.095324 5.405639 3.115287 2.554902 1.785267 0.000000 3.303416 7.824205 5.663251 2.791683 7.462567 10.549156 8.669369 5.655163 4.970599 5.573466 6.688252 7.113865 3.727183 5.820608 8.585318 6.813539 3.502597 5.714786 4.683360 9.151331 2.186856 1.101924 4.640373 5.818435 6.565524 7.118019 8.808369 9.285537 6.894338 7.712767 7.021820 6.657737 2.533673 3.109294 1.793838 1.791301 0.000000 7.950548 7.498050 9.920912 9.150908 5.952773 0.995941 2.388307 6.966192 7.267048 8.232915 5.749480 4.481017 7.758751 7.521568 3.270405 8.882386 8.469171 8.189535 8.626560 1.967585 10.644591 11.211714 8.998649 8.146861 4.544143 4.770457 3.651215 3.474236 9.234133 8.314500 9.821846 8.576612 11.019154 11.068143 12.311656 10.978399 10.986761 0.000000 0.1185524 0.0838592 0.0676112 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= 245 245 246 246 246 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13041 NPrTT= 64368 LenC2= 11554 LenP2D= 36201. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 3.89D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 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= 250 250 250 250 250 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -931.427306515528 -930.949194861422 0.478111654107 -931.445529190025 -0.496334328604 -931.730753998859 -0.285224808833 -931.802032341965 -0.071278343106 -931.835277714410 -0.033245372445 -931.839847260625 -0.004569546215 -931.840605242378 -0.000757981752 -931.840654891061 -0.000049648684 -931.840658708779 -0.000003817718 -931.840659756847 -0.000001048068 -931.840659876218 -0.000000119371 -931.840659888196 -0.000000011978 -931.840659889987 -0.000000001791 -931.840659890566 -0.000000000578 -931.840659890597 -0.000000000031 -931.840659890658 -0.000000000062 -931.840659891 17 9.045955273149e+02 -5.585400090971e+03 2.037065550326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 216761 IEndB= 216761 NGot= 402653184 MDV= 402518344 LenX= 402518344 LenY= 402452878 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. Fock matrices will be formed incrementally for 20 cycles. -1.83004117e+00 1.77687196e-01 -1.48219363e-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 35 36 37 38 53 53 53 8 8 8 8 7 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 1 1 1 1 0.015109718 -0.002576285 0.015929938 0.009989195 -0.010122668 -0.007453267 -0.015564399 0.007859954 -0.014228488 -0.016552701 0.015657104 -0.003787641 0.059464021 -0.030222055 0.027436928 0.030544695 -0.004704012 -0.004236587 -0.056835344 0.042215519 -0.006595429 -0.006948185 -0.000156572 0.000286498 0.022334715 -0.007643440 0.005443571 0.006622420 0.006332330 0.008056135 -0.058139752 0.018900813 -0.015824984 -0.007738281 0.009472634 -0.005672500 -0.005311025 0.000069349 -0.007196567 -0.002264506 -0.000073396 -0.000312963 0.002773370 -0.012500831 0.006347437 0.001941390 -0.006868420 -0.004496192 0.009807147 -0.005967048 0.006301348 -0.002225610 -0.003738869 -0.015082997 0.002872595 -0.002325348 -0.000306507 0.041481429 -0.030170719 0.004274816 0.002026785 0.013508927 0.013642682 -0.007566115 -0.007981442 0.000054743 0.003680448 -0.000240897 -0.003799847 -0.006560207 0.002640038 -0.006821537 0.002775311 -0.004728460 -0.001182788 0.002656589 0.000610045 0.005528756 -0.003848683 0.002166297 -0.006030759 -0.003058069 0.007158566 0.001559408 -0.005200387 0.001077931 -0.002037424 0.003002817 0.000642256 -0.000465173 -0.001396936 -0.003909946 0.005317219 0.001112566 0.001558052 0.005782654 -0.008652690 -0.000630477 -0.005084273 -0.003284351 0.000837937 0.002922683 -0.004546596 0.003296390 -0.000085013 0.000231559 -0.000792148 -0.003153435 0.001681268 0.000875646 0.003909114 -0.004414200 0.000473247 0.001060442 0.059464021 0.014063522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.868739631529 -931.868771490044 -0.000031858515 -931.868771378932 0.000000111112 -931.868771545096 -0.000000166164 -931.868771558034 -0.000000012938 -931.868771562450 -0.000000004416 -931.868771562886 -0.000000000436 -931.868771562921 -0.000000000036 -931.868771562966 -0.000000000044 -931.868771563 9 9.036109769576e+02 -5.554143587961e+03 2.022004491643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 216761 IEndB= 216761 NGot= 402653184 MDV= 402518344 LenX= 402518344 LenY= 402452878 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 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 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 V V V V V -18.808840 -18.801844 -18.766017 -18.741156 -14.047442 -10.037273 -10.007838 -10.006331 -9.992109 -9.985591 -9.984768 -9.984118 -9.968364 -9.952427 -9.938773 -9.914720 -9.913120 -9.904034 -9.886013 -1.014908 -0.980743 -0.956504 -0.934479 -0.879430 -0.816887 -0.739519 -0.734310 -0.731245 -0.702805 -0.691006 -0.660680 -0.656564 -0.648784 -0.634289 -0.592131 -0.580216 -0.576492 -0.559438 -0.535027 -0.511809 -0.484240 -0.470685 -0.464991 -0.446047 -0.440240 -0.438672 -0.425449 -0.415594 -0.407315 -0.401404 -0.398468 -0.391341 -0.382178 -0.377889 -0.365231 -0.358712 -0.357532 -0.350166 -0.343962 -0.342845 -0.338777 -0.331605 -0.329264 -0.322010 -0.318225 -0.311520 -0.299662 -0.297433 -0.285493 -0.274764 -0.259686 -0.254706 -0.251862 -0.249113 -0.240207 -0.236645 -0.233184 -0.224555 -0.218883 -0.209749 -0.112821 -0.086447 -0.079327 -0.072438 -0.068016 -0.049547 -0.031591 0.014279 0.019953 0.023918 0.032297 0.035413 0.036092 0.038352 0.042070 0.042631 0.047074 0.053430 0.057598 0.095920 0.109631 0.110275 0.113494 0.116120 0.123105 0.132925 0.138152 0.139848 0.144542 0.150494 0.154967 0.157603 0.167637 0.169597 0.172235 0.174020 0.178404 0.181313 0.185746 0.187297 0.194537 0.199138 0.205540 0.207108 0.215536 0.232426 0.242192 0.245484 0.254239 0.258288 0.269247 0.273001 0.278341 0.281392 0.288632 0.292624 0.294896 0.305219 0.310001 0.316463 0.320430 0.323179 0.333801 0.341411 0.353751 0.360746 0.371459 0.374190 0.382559 0.393727 0.397399 0.398496 0.399799 0.409208 0.421293 0.424127 0.432062 0.436704 0.438790 0.451604 0.460624 0.473561 0.478055 0.490421 0.497977 0.507753 0.512173 0.522211 0.527133 0.539088 0.560160 0.562861 0.581620 0.604755 0.611245 0.619527 0.654283 0.667676 0.679416 0.707657 0.743215 0.752787 0.756897 0.767488 0.781478 0.785716 0.798953 0.817276 0.829472 0.840490 0.843196 0.852540 0.861964 0.870723 0.879119 0.886797 0.915904 0.917752 0.941838 0.953896 0.965552 0.975584 0.982140 0.996904 0.998003 1.014953 1.038409 1.055137 1.058306 1.072609 1.085300 1.102825 1.105741 1.119827 1.130275 1.132619 1.156581 1.174761 1.184729 1.217904 1.238715 1.258545 1.277532 1.292918 1.322024 1.353917 1.380333 1.432643 1.549822 1.568946 1.687830 1.717321 1.747718 12.862868 13.900037 14.128736 22.253254 22.380488 22.455856 22.481450 22.515205 22.534027 22.552936 22.601079 22.610342 22.631022 22.647451 22.660828 22.676517 22.769212 31.559859 41.451865 41.528150 41.546662 41.567506 29.116159 29.116684 29.117266 29.117295 22.045276 15.958067 15.957932 15.956179 15.955893 15.956556 15.956043 15.955650 15.959826 15.954000 15.958901 15.955442 15.955170 15.956557 15.956836 2.509984 2.499471 2.408479 2.855958 2.006410 1.617278 1.426430 1.426702 1.510700 1.379161 1.404110 0.528964 1.202922 1.071835 1.526194 1.458546 1.603883 1.408901 1.423814 1.766198 1.592922 1.332909 1.389147 1.410752 1.368861 1.160671 1.209695 1.198723 1.967909 1.704535 1.173505 1.264879 1.380020 1.359064 1.088030 1.533013 1.490561 1.240922 1.284481 1.280349 1.532210 1.159758 1.786165 1.384241 1.504318 1.376184 1.178899 1.365821 1.056403 1.223226 2.401506 1.353968 0.741693 0.752689 0.616994 1.231369 1.099600 2.300876 1.252564 1.834022 2.280366 1.250942 1.483976 1.512117 1.377747 1.288789 2.257027 2.129919 0.578584 0.462178 0.940308 0.495729 0.477026 0.516211 0.466457 1.173672 0.647518 0.818154 0.554688 1.596726 1.854454 1.226762 1.318257 1.097612 1.179339 1.283524 1.434271 1.244875 1.637237 1.628124 1.713925 1.208317 1.115193 1.095961 1.246986 1.669738 1.298078 1.644237 1.157122 1.388087 1.264503 1.301721 1.277741 1.380137 1.405663 1.399909 1.611740 1.343823 1.512606 1.805728 1.290573 1.367656 1.471880 1.421744 1.480354 1.478430 1.579953 1.567244 1.653152 1.920268 1.967517 1.763738 1.573771 1.631297 1.509309 1.568856 2.352145 2.300629 1.543289 1.960485 2.330337 1.935290 2.261028 2.015189 1.941740 2.111192 1.892684 1.727612 2.208599 2.309603 1.701458 2.096903 2.211244 2.070405 2.121250 2.241181 1.985186 2.685424 2.848280 2.370910 2.351681 2.368463 1.924477 2.323039 2.916271 2.466771 2.007664 2.440895 2.313301 2.333847 2.191348 2.394874 2.257112 1.729270 2.101822 2.379922 2.340337 1.675944 2.246874 2.535798 2.210271 2.573528 2.572261 2.766973 2.643187 2.562815 2.718600 2.801042 2.710176 2.558067 2.843108 2.843736 2.738147 2.661075 2.717484 2.817193 2.744576 2.787036 2.819963 2.705600 2.515823 2.695664 2.578121 2.613306 2.688754 2.615137 2.710437 2.605505 2.726888 2.788616 2.598582 2.141610 2.241781 2.383380 2.730296 2.500072 2.956295 2.762317 2.791549 4.204836 4.723482 5.166912 5.205086 5.404557 2.858067 2.991009 3.035593 57.386464 57.403694 57.402626 57.402461 57.377618 57.401479 57.366328 57.393517 57.381045 57.359608 57.381219 57.353771 57.377624 57.381263 80.070876 105.855079 105.842773 105.841285 105.843238 9.036109769576D+02 PT25018.600S 2017-11-21T18:51:11.000+01:00 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 35 36 37 38 I I I O O O O N 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 H H H H 0.188622 0.151856 0.165844 -0.281149 -0.229585 -0.418478 -0.209595 -0.278890 0.669434 -0.350085 0.199383 -0.505456 -0.761066 -0.571095 -0.488215 -0.677682 0.730344 -0.025165 -0.590795 0.167294 -0.287970 -0.670150 0.223108 0.254180 0.274774 0.252212 0.280054 0.270535 0.228958 0.248899 0.224863 0.272215 0.234971 0.220240 0.231690 0.236009 0.246605 0.373286 0.00000 -10.03727 -10.00784 -10.00633 -9.99211 -9.98559 -9.98477 -9.98412 -9.96836 -9.95243 -9.93877 -9.91472 -9.91312 -9.90403 -9.88601 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 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0.50792 0.84433 0.82675 0.94833 -0.01948 0.04791 0.19763 1.17452 0.81391 0.73809 0.74786 0.81180 0.84772 0.86785 0.22424 0.23761 0.09267 1.17472 0.81396 0.81105 0.24469 0.76938 0.92662 0.71469 0.07807 0.11675 0.16493 1.17448 0.81414 0.75107 0.61306 0.68016 0.94947 0.93178 0.07072 0.16023 0.12296 1.17423 0.81438 0.72741 0.67959 0.92623 0.89574 0.89808 0.21861 0.16450 0.16191 0.51541 0.26203 0.51002 0.22832 0.50097 0.21358 0.51079 0.23105 0.49660 0.20826 0.50667 0.23323 0.51045 0.26893 0.50820 0.23327 0.50898 0.27425 0.51065 0.21197 0.51480 0.24995 0.51323 0.27363 0.50657 0.26711 0.50972 0.26140 0.50823 0.24407 0.47342 0.15081 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 35 36 37 38 I I I O O O O N 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 H H H H 0.168586 0.148594 0.159492 -0.273951 -0.267317 -0.415167 -0.240160 -0.245382 0.626871 -0.345509 0.204318 -0.509179 -0.640652 -0.535035 -0.482693 -0.666126 0.629820 -0.100064 -0.556273 0.185138 -0.268073 -0.660667 0.222558 0.261663 0.285451 0.258157 0.295139 0.260101 0.220622 0.258525 0.216761 0.277384 0.235247 0.213146 0.226320 0.228880 0.247703 0.375777 0.00000 -1.69752328e+00 -5.06088736e-01 -2.82401528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3147 -1.2863 -0.7178 4.5592 -159.2728 -178.4592 -165.7146 3.6737 -10.0930 -0.1187 8.5427 -10.6436 2.1009 3.6737 -10.0930 -0.1187 41.5203 -175.0550 137.2538 53.7357 42.6789 24.0515 23.0368 -36.0171 35.9964 -0.0758 -7459.9207 -3373.9328 -3433.6019 663.5791 -303.5261 479.2586 -18.7475 -100.4753 63.1255 -1656.6712 -1862.2747 -1068.4626 -70.4901 -132.1871 124.0270 0 -931.8687716 7.654E-9 1.628E-5 6.351302,-7.9132893,1.5619874,2.7313207,-7.5038759,-0.0882419 C01 [X(C14H16I3N1O4)] -1.6975233 -0.5060887 -0.2824015 @ 0.000008371 0.000005659 -0.000007568 -0.000012309 -0.000008671 0.000005935 0.000000123 -0.000008354 -0.000009211 -0.000034041 0.000043767 0.000047181 -0.000014262 0.000008494 -0.000022740 -0.000022672 0.000004363 -0.000015087 0.000016073 -0.000020531 -0.000025785 0.000016456 0.000023707 -0.000016100 -0.000005542 -0.000003050 0.000009357 -0.000003013 -0.000000425 0.000005966 0.000014968 -0.000001575 0.000009476 0.000000830 -0.000002021 0.000009217 -0.000004890 0.000007005 -0.000002204 0.000003826 0.000003925 0.000007859 -0.000004147 0.000023369 -0.000015687 0.000008579 -0.000000981 -0.000007757 0.000003157 -0.000030916 -0.000014423 -0.000014515 -0.000012415 -0.000004749 -0.000014422 -0.000004412 0.000029839 -0.000018613 0.000015265 -0.000008733 0.000043126 -0.000076537 -0.000033621 0.000013980 0.000013624 0.000029621 0.000012233 0.000007297 -0.000000359 0.000011815 -0.000002714 0.000016668 -0.000005960 0.000005229 -0.000016343 -0.000003847 -0.000004038 -0.000014538 0.000005379 -0.000000114 -0.000017039 -0.000002093 -0.000004817 -0.000008733 0.000005096 -0.000003250 0.000016033 0.000000505 0.000009813 0.000007215 0.000011910 0.000005147 0.000008777 -0.000006709 -0.000005770 0.000004700 0.000016606 0.000012375 0.000007806 -0.000020756 0.000010141 0.000026917 0.000004600 -0.000011697 0.000010504 -0.000003734 -0.000005152 0.000009670 0.000000964 0.000005261 0.000001414 -0.000007074 0.000002999 -0.000023474 626.8675100000003 AuxInfo=1/0/N:16,22,10,21,12,15,18,14,19,11,20,13,9,17,2,3,1,8,5,6,7,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIOO1OO1NC3CC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s8;s11;s1s9;s2s9;s12;s10;s4s13;s14;s3s17s18;s6s7s15;s4;s21;s10;s10;s12;s12;s15;s15;s16;s16;s16;s18;s21;s21;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000216978 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H16I3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 626.8675100000003 0 1 AuxInfo=1/0/N:16,22,10,21,12,15,18,14,19,11,20,13,9,17,2,3,1,8,5,6,7,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIOO1OO1NC3CC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s8;s11;s1s9;s2s9;s12;s10;s4s13;s14;s3s17s18;s6s7s15;s4;s21;s10;s10;s12;s12;s15;s15;s16;s16;s16;s18;s21;s21;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2741.inp" -scrdir="/scratch/" chk=000216978-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216978 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 38 127 127 127 16 16 16 16 14 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 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 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 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 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| 0.000852 0.000140 0.093857 0.027879 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.340657e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1696.6593634772 255 577 255 80 80 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 38 38 38 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 0 0 0 0 626.8675100000003 AuxInfo=1/0/N:16,22,10,21,12,15,18,14,19,11,20,13,9,17,2,3,1,8,5,6,7,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIOO1OO1NC3CC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s8;s11;s1s9;s2s9;s12;s10;s4s13;s14;s3s17s18;s6s7s15;s4;s21;s10;s10;s12;s12;s15;s15;s16;s16;s16;s18;s21;s21;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.199373 0.000000 6.166625 6.065424 0.000000 3.197583 6.386229 3.348811 0.000000 4.525785 4.590148 8.522419 6.869705 0.000000 7.473753 6.686030 9.600200 8.804942 5.081257 0.000000 5.714641 6.472642 8.009804 6.857078 4.840017 2.319955 0.000000 3.270653 3.348570 6.428471 4.920606 2.316750 6.181283 5.315424 0.000000 3.100319 3.128218 4.994227 3.757990 3.641893 6.584802 5.415671 1.434473 0.000000 3.625527 4.142577 7.282756 5.561119 2.752113 7.411388 6.645752 1.499035 2.521492 0.000000 3.820272 3.779510 7.276938 5.773493 1.267846 4.928245 4.307706 1.403589 2.497198 2.485761 0.000000 4.176966 3.999903 6.880769 5.650864 2.455865 3.751056 2.910248 2.507739 2.898100 3.879340 1.531053 0.000000 2.142943 4.450718 4.446204 2.434985 4.530874 7.207552 5.628472 2.486426 1.427502 3.278652 3.432810 3.627984 0.000000 4.426053 2.146665 4.404439 4.240732 4.519331 6.838635 5.886130 2.499470 1.423895 3.506152 3.372380 3.492573 2.436233 0.000000 5.514720 4.811937 8.197551 7.114722 2.815270 2.405583 2.478243 3.805111 4.387060 5.008025 2.528100 1.537344 5.162490 4.821877 0.000000 5.155538 3.893397 8.054712 6.803624 3.299525 7.977390 7.597029 2.553029 3.506845 1.540374 3.306064 4.719932 4.534392 4.010425 5.615069 0.000000 3.085355 4.994813 3.128364 1.393317 5.897943 8.015437 6.299151 3.806235 2.501649 4.570435 4.738286 4.677848 1.426135 2.849243 6.181328 5.689859 0.000000 4.953538 3.066182 3.065584 3.753754 5.858042 7.622658 6.473847 3.791113 2.471175 4.732668 4.658257 4.520967 2.815274 1.410385 5.843374 5.277344 2.467808 0.000000 4.414493 4.406483 2.146590 2.470704 6.429480 8.161870 6.653857 4.288131 2.853933 5.157673 5.205917 5.013848 2.437321 2.440838 6.437194 5.989216 1.423217 1.409695 0.000000 6.092291 5.928751 8.457995 7.442414 4.197251 1.403494 1.251818 5.021978 5.349384 6.308464 3.839141 2.533698 5.863127 5.738822 1.512238 7.052827 6.687590 6.519181 6.943228 0.000000 4.107291 7.274108 3.631151 1.501740 7.971558 10.277274 8.349877 5.909497 4.777328 6.259029 6.936671 7.004127 3.518630 5.171752 8.502754 7.403718 2.486799 4.564567 3.260305 8.911262 0.000000 3.873178 7.443070 4.866915 2.526171 7.742408 10.753828 8.925834 5.720708 4.838146 5.699238 6.866359 7.254231 3.668480 5.441700 8.772296 6.803998 3.135729 5.137803 4.072806 9.370807 1.530674 0.000000 3.284850 4.578398 6.798483 4.939685 3.768376 8.229028 7.225601 2.109488 2.552137 1.104423 3.336861 4.560530 2.924836 3.551764 5.844602 2.190789 4.064860 4.547122 4.750827 7.041477 5.432383 4.725944 0.000000 3.569378 5.065205 8.107841 6.047629 2.438536 7.342383 6.593781 2.102855 3.299404 1.104121 2.581639 4.032555 3.842893 4.444191 4.993604 2.171041 5.216558 5.670476 5.982308 6.260469 6.775567 6.138582 1.789647 0.000000 3.527976 4.848287 6.685583 5.087026 3.030753 3.999222 2.512590 2.900402 3.075796 4.217883 2.151165 1.108948 3.348547 3.892705 2.171135 5.323042 4.338490 4.725055 4.903597 2.618817 6.493981 6.807220 4.722736 4.250860 0.000000 4.521832 3.291496 6.068985 5.343074 3.285476 4.087893 3.254992 2.697982 2.612245 4.178404 2.189260 1.103390 3.442952 2.779611 2.189162 4.899869 4.251305 3.669065 4.300764 2.961468 6.693851 7.095982 4.741288 4.590836 1.768555 0.000000 5.613375 5.445595 9.038105 7.648046 2.365698 2.792636 3.064736 3.985203 4.853727 4.937624 2.586429 2.166153 5.603777 5.486296 1.108703 5.520039 6.766632 6.621034 7.175498 2.139292 8.988718 9.101282 5.853124 4.697273 2.651249 3.072874 0.000000 6.343563 4.406774 8.459278 7.743593 3.188708 2.514080 3.268315 4.156828 4.733174 5.316783 2.973824 2.203953 5.716622 4.893365 1.103599 5.639523 6.684847 5.934795 6.736377 2.145965 9.098971 9.376324 6.215390 5.428104 3.087489 2.469864 1.762130 0.000000 5.574731 3.267710 7.522188 6.701076 4.063235 8.334168 7.950247 2.881621 3.438887 2.207213 3.812211 5.040677 4.545042 3.565965 6.010093 1.103202 5.500045 4.719826 5.560732 7.419042 7.225359 6.706871 2.546737 3.105077 5.698700 4.977259 6.094864 5.918695 0.000000 5.699039 3.854096 8.662733 7.500401 2.804464 7.369319 7.287632 2.806603 3.956840 2.183930 3.087907 4.475930 5.124000 4.386531 5.094840 1.102320 6.339914 5.745053 6.581988 6.589446 8.241891 7.742763 3.103352 2.524574 5.226467 4.739266 4.913236 4.994514 1.794550 0.000000 5.636846 4.924822 8.828709 7.416050 4.029825 8.915154 8.531265 3.485405 4.421016 2.169430 4.225416 5.700750 5.272780 4.992717 6.559980 1.106237 6.408474 6.184958 6.797626 7.999161 7.860359 7.065291 2.533255 2.472270 6.228871 5.956851 6.346606 6.619530 1.789846 1.787705 0.000000 6.043167 3.103690 3.102705 4.638321 6.622801 8.023481 7.057149 4.670642 3.456707 5.591492 5.453130 5.231325 3.906587 2.173820 6.409923 5.922408 3.453615 1.091656 2.172093 7.042441 5.333864 5.985358 5.455909 6.574961 5.542738 4.265825 7.259991 6.344125 5.227177 6.322955 6.838296 0.000000 4.588238 8.247268 4.132616 2.044482 8.718116 10.737369 8.682120 6.772674 5.674853 7.163760 7.696564 7.653166 4.337027 6.120042 9.105312 8.384697 3.320857 5.475932 4.107833 9.368692 1.101487 2.193194 6.358583 7.585212 7.021289 7.385374 9.585761 9.772335 8.265176 9.198946 8.830228 6.215311 0.000000 4.980283 7.151981 2.922228 2.139559 8.479507 10.685944 8.849144 6.297739 5.045795 6.676592 7.388199 7.425051 3.976161 5.140859 8.926295 7.662948 2.748088 4.297111 3.017160 9.359956 1.105793 2.189098 5.851006 7.330303 7.029641 6.966790 9.497452 9.416218 7.326536 8.514070 8.150135 4.883899 1.794663 0.000000 4.921119 8.302574 5.380531 3.467494 8.760797 11.856232 10.021899 6.725124 5.852485 6.585240 7.914447 8.344285 4.743595 6.361284 9.866184 7.587885 4.132644 5.965788 4.899850 10.474721 2.161236 1.106333 5.554890 7.029358 7.912798 8.163677 10.188436 10.450805 7.438222 8.578851 7.749751 6.717912 2.544074 2.506992 0.000000 3.770438 6.612022 4.845276 2.833544 7.118707 10.437809 8.780247 5.013645 4.178232 4.871141 6.267376 6.806520 3.239674 4.730529 8.333836 5.848823 2.921095 4.559989 3.731536 9.083344 2.192144 1.104786 3.857030 5.421093 6.513948 6.624772 8.649194 8.849610 5.686592 6.825614 6.095323 5.405639 3.115288 2.554903 1.785267 0.000000 3.303416 7.824206 5.663251 2.791684 7.462567 10.549156 8.669369 5.655163 4.970599 5.573467 6.688252 7.113865 3.727184 5.820608 8.585318 6.813539 3.502597 5.714786 4.683361 9.151332 2.186857 1.101924 4.640373 5.818435 6.565525 7.118020 8.808370 9.285538 6.894339 7.712767 7.021820 6.657737 2.533673 3.109294 1.793837 1.791301 0.000000 7.950548 7.498049 9.920912 9.150907 5.952773 0.995940 2.388307 6.966191 7.267047 8.232915 5.749480 4.481017 7.758751 7.521568 3.270404 8.882386 8.469170 8.189535 8.626559 1.967584 10.644590 11.211714 8.998649 8.146860 4.544143 4.770457 3.651214 3.474235 9.234133 8.314501 9.821846 8.576612 11.019154 11.068143 12.311656 10.978399 10.986762 0.000000 C14H16I3NO4 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 0 0 0 0 626.8675100000003 AuxInfo=1/0/N:16,22,10,21,12,15,18,14,19,11,20,13,9,17,2,3,1,8,5,6,7,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIOO1OO1NC3CC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s8;s11;s1s9;s2s9;s12;s10;s4s13;s14;s3s17s18;s6s7s15;s4;s21;s10;s10;s12;s12;s15;s15;s16;s16;s16;s18;s21;s21;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1185524 0.0838592 0.0676112 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= 13041 NPrTT= 64368 LenC2= 11554 LenP2D= 36201. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 3.89D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 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= 246 246 246 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -931.458287207827 -930.883855026133 0.574432181694 -931.497717753883 -0.613862727751 -931.728104705677 -0.230386951794 -931.827147202835 -0.099042497158 -931.861492848278 -0.034345645443 -931.867222360080 -0.005729511802 -931.868455332020 -0.001232971941 -931.868531983394 -0.000076651374 -931.868540424621 -0.000008441227 -931.868542980164 -0.000002555543 -931.868543257739 -0.000000277576 -931.868543289487 -0.000000031747 -931.868543293236 -0.000000003749 -931.868543294362 -0.000000001127 -931.868543294401 -0.000000000039 -931.868543294421 -0.000000000020 -931.868543294 17 9.036114989137e+02 -5.554144449583e+03 2.022005043898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 217177 IEndB= 217177 NGot= 402653184 MDV= 402517928 LenX= 402517928 LenY= 402452462 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652545 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.47D+02 9.79D+00. AX will form 117 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.79D+02 3.62D+00. 114 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 8.67D-01 1.00D-01. 114 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 5.31D-04 1.62D-03. 92 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 9.30D-08 2.54D-05. 13 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.35D-11 3.54D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.42D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 566 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.299 6.381 266.325 33.764 -3.606 182.773 535.958 7.603 502.157 96.622 7.530 277.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5809.600S 2017-11-21T19:15:37.000+01:00 -18.80884 -18.80184 -18.76602 -18.74116 -14.04744 -10.03727 -10.00783 -10.00632 -9.99210 -9.98559 -9.98475 -9.98410 -9.96837 -9.95241 -9.93879 -9.91472 -9.91311 -9.90404 -9.88603 -1.01490 -0.98074 -0.95651 -0.93448 -0.87943 -0.81688 -0.73951 -0.73431 -0.73124 -0.70280 -0.69102 -0.66066 -0.65656 -0.64877 -0.63429 -0.59213 -0.58022 -0.57649 -0.55943 -0.53502 -0.51181 -0.48423 -0.47069 -0.46499 -0.44605 -0.44024 -0.43867 -0.42544 -0.41559 -0.40732 -0.40139 -0.39847 -0.39134 -0.38219 -0.37789 -0.36523 -0.35871 -0.35753 -0.35016 -0.34396 -0.34284 -0.33877 -0.33161 -0.32927 -0.32201 -0.31822 -0.31153 -0.29967 -0.29743 -0.28548 -0.27476 -0.25966 -0.25467 -0.25182 -0.24909 -0.24018 -0.23664 -0.23318 -0.22454 -0.21888 -0.20975 -0.11281 -0.08644 -0.07932 -0.07243 -0.06800 -0.04954 -0.03159 0.01424 0.01994 0.02389 0.03230 0.03538 0.03607 0.03834 0.04205 0.04259 0.04704 0.05342 0.05759 0.09592 0.10963 0.11028 0.11349 0.11612 0.12310 0.13293 0.13815 0.13987 0.14455 0.15049 0.15499 0.15760 0.16767 0.16960 0.17226 0.17402 0.17840 0.18131 0.18575 0.18729 0.19453 0.19914 0.20553 0.20711 0.21554 0.23245 0.24222 0.24553 0.25425 0.25829 0.26928 0.27303 0.27838 0.28143 0.28863 0.29263 0.29490 0.30524 0.31000 0.31649 0.32045 0.32322 0.33380 0.34140 0.35377 0.36075 0.37146 0.37420 0.38256 0.39375 0.39740 0.39852 0.39980 0.40923 0.42129 0.42410 0.43207 0.43674 0.43880 0.45165 0.46065 0.47357 0.47807 0.49042 0.49798 0.50776 0.51216 0.52224 0.52716 0.53914 0.56018 0.56286 0.58162 0.60476 0.61124 0.61953 0.65429 0.66771 0.67946 0.70769 0.74324 0.75282 0.75690 0.76748 0.78148 0.78572 0.79897 0.81729 0.82950 0.84049 0.84321 0.85260 0.86197 0.87072 0.87912 0.88680 0.91590 0.91776 0.94185 0.95391 0.96557 0.97557 0.98214 0.99690 0.99801 1.01497 1.03843 1.05515 1.05834 1.07260 1.08529 1.10282 1.10576 1.11982 1.13027 1.13260 1.15657 1.17479 1.18473 1.21791 1.23872 1.25853 1.27754 1.29292 1.32205 1.35392 1.38032 1.43267 1.54986 1.56895 1.68783 1.71733 1.74773 12.86291 13.90008 14.12875 22.25326 22.38049 22.45586 22.48145 22.51521 22.53402 22.55294 22.60108 22.61034 22.63102 22.64744 22.66084 22.67652 22.76922 31.55986 41.45187 41.52815 41.54667 41.56751 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 35 36 37 38 I I I O O O O N 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 H H H H 0.168391 0.148643 0.159526 -0.273981 -0.267368 -0.415190 -0.240155 -0.245724 0.627197 -0.345360 0.204688 -0.509094 -0.640532 -0.535333 -0.482649 -0.665926 0.629969 -0.100128 -0.556527 0.185139 -0.268114 -0.660633 0.222524 0.261638 0.285414 0.258120 0.295125 0.260076 0.220565 0.258473 0.216774 0.277378 0.235266 0.213152 0.226324 0.228853 0.247696 0.375784 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 I O O O O N C C C C C C C C C C C C C C 0.168391 0.148643 0.159526 -0.273981 -0.267368 -0.039406 -0.240155 -0.245724 0.627197 0.138803 0.204688 0.034440 -0.640532 -0.535333 0.072552 0.029886 0.629969 0.177250 -0.556527 0.185139 0.180304 0.042240 0.00000 1.51866576e+00 -3.90144658e-01 -8.71059393e-01 3.08299246e+02 6.38121746e+00 2.66325416e+02 3.37640513e+01 -3.60556722e+00 1.82773180e+02 -18.6365 -5.5959 -2.3093 -0.0006 0.0002 0.0002 10.5444 13.8531 16.9583 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 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|A|A|A|A|A|A|A|A|A|A|A|A -10.0286 13.3560 14.9646 21.4102 28.7541 35.3750 46.3071 64.5965 80.2344 82.7991 87.4413 91.1789 95.9135 119.6100 123.0220 153.5161 160.6784 164.7739 180.8237 196.7044 225.0470 226.1867 249.9405 262.3996 290.4181 303.8874 335.2239 345.5199 397.1809 425.6936 451.0914 475.9489 482.7154 515.3159 522.5068 558.6555 576.9092 590.3169 609.8867 646.9069 669.6802 679.6606 711.4941 748.9764 773.3853 782.8216 797.6706 805.3912 867.3582 873.9770 895.7309 918.9906 987.6721 1010.7805 1014.3178 1023.0685 1045.6364 1071.2561 1085.7156 1087.1153 1105.8968 1145.4129 1147.9741 1161.0636 1205.2011 1232.0654 1239.0743 1250.0694 1261.0576 1272.2626 1295.1996 1304.6626 1326.3575 1347.1320 1363.6127 1366.8512 1381.8081 1386.9500 1393.3056 1404.7783 1441.5217 1446.2119 1451.6319 1461.5354 1464.8803 1467.1313 1480.7951 1482.1286 1500.9164 1528.0412 1594.7757 1663.3502 2988.5010 2990.0068 2991.2884 2997.5336 3012.6681 3012.8531 3057.1424 3073.2608 3075.3243 3076.5906 3086.1928 3096.6854 3113.4013 3117.2539 3181.8285 3512.7305 3.0804 10.0683 2.4202 6.8411 8.8491 4.9528 6.5704 6.7667 4.7379 12.5984 4.5426 7.4253 6.3724 4.2143 3.3234 3.2410 5.3180 21.4069 3.1351 3.3335 2.7055 1.8128 2.1851 2.7529 4.4038 4.9295 3.6450 3.8002 6.3905 3.9702 4.3082 5.3642 3.7041 2.3925 3.2510 3.9461 6.8337 4.6906 5.0842 1.4923 4.5875 6.3438 5.7508 4.4016 1.7150 2.2320 1.7492 1.4738 3.7190 1.3882 3.6252 2.9164 2.7711 2.8791 4.3786 3.2760 3.1061 2.8142 2.1866 2.0222 2.5296 1.9801 1.6128 1.2139 2.2809 1.5380 2.9594 1.7620 1.5224 1.1536 2.4974 7.7896 1.6127 1.4108 1.3703 1.9142 2.0890 1.2566 1.2257 3.2564 1.0863 1.1139 1.0969 1.0403 1.0483 1.1009 1.0557 1.1168 6.5721 8.2569 7.6130 8.0725 1.0369 1.0645 1.0366 1.0648 1.0635 1.0598 1.0931 1.1036 1.0993 1.0963 1.0974 1.0983 1.1025 1.1031 1.0930 1.0639 0.0002 0.0011 0.0003 0.0018 0.0043 0.0037 0.0083 0.0166 0.0180 0.0509 0.0205 0.0364 0.0345 0.0355 0.0296 0.0450 0.0809 0.3424 0.0604 0.0760 0.0807 0.0546 0.0804 0.1117 0.2188 0.2682 0.2413 0.2673 0.5940 0.4239 0.5165 0.7159 0.5085 0.3743 0.5229 0.7256 1.3401 0.9631 1.1142 0.3680 1.2122 1.7266 1.7152 1.4548 0.6044 0.8059 0.6558 0.5633 1.6484 0.6247 1.7137 1.4512 1.5927 1.7331 2.6542 2.0202 2.0009 1.9028 1.5186 1.4080 1.8227 1.5306 1.2523 0.9642 1.9519 1.3756 2.6770 1.6222 1.4264 1.1002 2.4684 7.8120 1.6716 1.5085 1.5012 2.1070 2.3501 1.4242 1.4019 3.7862 1.3300 1.3726 1.3619 1.3092 1.3254 1.3962 1.3640 1.4454 8.7230 11.3589 11.4079 13.1591 5.4564 5.6071 5.4649 5.6371 5.6870 5.6677 6.0192 6.1412 6.1254 6.1139 6.1585 6.2053 6.2967 6.3157 6.5197 7.7345 0.1539 0.1219 0.0827 0.0788 0.9930 0.8019 0.4056 1.4454 0.2571 0.7872 0.1753 1.2990 0.2851 3.4526 0.9264 2.3732 4.1668 0.5608 0.3197 1.6191 1.2009 1.2203 1.7315 1.5407 1.1179 8.0099 0.3708 10.3393 1.4725 8.9739 31.8979 11.3384 6.0038 63.0194 4.5830 30.4129 16.6109 31.0654 32.8315 103.1297 6.9201 7.7226 30.9646 6.5571 26.3856 11.1355 9.2467 4.0736 7.4338 10.6861 8.3919 3.8404 16.4664 39.0823 117.1806 64.2629 74.9212 170.9337 17.7429 8.6992 28.3223 21.9150 12.5862 1.4663 96.7750 4.6397 23.3087 213.3655 0.8683 7.7316 71.3386 10.7391 124.9256 45.1071 33.8582 80.9475 49.6344 13.1286 26.9068 207.9120 8.8538 25.6140 48.3471 14.1020 9.3635 4.2307 14.5062 18.4133 7.0749 5.7574 259.6331 168.0892 12.9008 2.6887 29.7185 40.1646 39.9654 14.3311 7.3206 1.6998 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