Gaussian 09 GINC-KIMIK2066 CBGUSER 000131755 EM64L-G09RevD.01 16-Jul-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 303.0533999999998 0 1 AuxInfo=1/0/N:19,13,16,11,10,9,18,7,20,12,15,8,14,17,2,1,4,5,6,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30ClClOOOO1C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s8;s4s10;s11s12;s3;s1s14;s14;s5s6s9;s15;s16;s2s18s19;s9;s9;s10;s11;s13;s16;s18;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29736.inp" -scrdir="/scratch/" chk=000131755.chk nprocshared=4 mem=3GB #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 000131755 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 1 2 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 18 18 19 19 15 20 8 14 12 29 17 30 17 8 9 10 11 17 21 22 12 23 13 24 13 25 15 16 18 19 26 20 27 20 28 1.7251 1.7208 1.3626 1.3841 1.3611 0.9727 1.3592 0.9809 1.2235 1.3947 1.4931 1.3949 1.3948 1.5154 1.0956 1.0972 1.395 1.0874 1.3949 1.0865 1.3948 1.0865 1.3842 1.385 1.3949 1.3947 1.0859 1.395 1.088 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 17 8 8 9 3 3 7 7 7 7 17 17 21 7 7 12 8 8 13 4 4 10 11 11 12 3 3 15 1 1 14 14 14 19 5 5 6 15 15 20 16 16 20 2 2 18 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 29 30 9 10 10 7 11 11 17 21 22 21 22 22 12 23 23 13 24 24 10 13 13 12 25 25 15 16 16 14 18 18 19 26 26 6 9 9 20 27 27 20 28 28 18 19 19 117.6446 108.9301 111.8497 120.7314 120.002 119.2666 120.7636 119.2311 120.0052 113.4369 110.8905 109.519 108.245 107.8534 106.6272 119.9951 120.077 119.9278 119.9999 121.1419 118.8551 120.0133 119.9866 120.0 119.9977 119.6639 120.3384 120.5102 117.9883 121.5015 121.7007 119.0402 119.2591 119.2369 121.7796 118.9805 122.9768 111.8164 125.2068 120.0005 120.0782 119.9213 120.0111 119.1933 120.7956 120.0385 119.9705 119.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 29 29 30 30 9 9 10 10 8 8 8 10 10 10 8 8 9 9 3 3 7 7 7 7 21 21 22 22 7 7 23 23 8 8 24 24 4 4 10 10 3 3 16 16 3 3 15 15 1 1 14 14 14 14 26 26 15 15 27 27 16 16 28 28 3 3 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 14 14 12 12 17 17 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 17 17 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 11 15 16 10 13 6 9 3 11 3 11 17 21 22 17 21 22 12 23 12 23 13 24 13 24 5 6 5 6 5 6 4 13 4 13 12 25 12 25 11 25 11 25 1 18 1 18 19 26 19 26 20 27 20 27 20 28 20 28 2 19 2 19 2 18 2 18 119.9975 -60.0673 119.9928 -59.9532 0.0366 179.9579 0.0225 179.9487 -0.0233 -179.958 179.939 0.0043 89.97 -32.0828 -149.4862 -89.9926 147.9546 30.5513 -0.0016 -179.8697 179.9613 0.0932 -179.9337 -0.5857 0.0021 179.3501 177.7978 -2.278 -58.6892 121.235 56.3168 -123.759 179.9138 -0.0075 -0.2179 179.8608 -0.0112 179.8831 -179.374 0.5202 -179.9074 0.199 0.0139 -179.8796 0.0365 -179.9519 179.9805 -0.0079 179.9519 -0.6902 0.0065 179.3644 -179.9832 -0.0068 0.0055 179.9819 -0.0029 179.8833 -179.3788 0.5073 179.9317 -0.002 -0.0447 -179.9784 -179.933 0.0007 0.1827 -179.8836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 11026 NPrTT= 55726 LenC2= 9352 LenP2D= 29856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.01D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00092 0.00110 0.00728 0.01688 0.01710 0.02002 0.02107 0.02133 0.02145 0.02154 0.02158 0.02159 0.02164 0.02168 0.02184 0.02198 0.02215 0.02230 0.02246 0.02262 0.02352 0.02537 0.02693 0.03723 0.04585 0.05387 0.10619 0.14050 0.14997 0.15412 0.15570 0.15896 0.15998 0.16019 0.16406 0.16513 0.17620 0.21624 0.22181 0.22487 0.23110 0.23633 0.24389 0.24658 0.24762 0.24824 0.24944 0.25186 0.25363 0.27341 0.27894 0.28630 0.30474 0.31013 0.32311 0.34139 0.34470 0.35117 0.35183 0.35197 0.35284 0.35335 0.35363 0.40241 0.42327 0.42601 0.43082 0.44365 0.46065 0.46318 0.46521 0.46609 0.46994 0.47778 0.48146 0.50226 0.51323 0.52528 0.52889 0.53165 0.54217 0.54806 0.90003 RFO step: Lambda=-2.71095383D-09. 1 2 0.00058786 0.00000026 0.00000010 0.00000002 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 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 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 3.42271 3.44040 2.70203 2.65130 2.65470 1.86980 2.65059 1.88190 2.36514 2.68213 2.87407 2.67432 2.66572 2.86535 2.09722 2.08832 2.67359 2.06940 2.65894 2.06802 2.66996 2.06584 2.67860 2.67618 2.65916 2.66632 2.06684 2.66199 2.06503 2.66017 2.06592 2.10850 1.93504 1.90612 2.05114 2.05468 2.17693 2.02875 2.11973 2.12932 2.07107 1.91069 1.92273 1.85836 1.87663 1.80504 2.10202 2.07155 2.10958 2.08959 2.09465 2.09888 2.13421 2.03613 2.11282 2.07769 2.12032 2.08511 2.04325 2.16254 2.07557 2.08742 2.07842 2.11734 2.10408 2.08718 2.09191 2.11449 1.90465 2.26388 2.06691 2.10033 2.11595 2.07788 2.10020 2.10508 2.07370 2.08492 2.12456 2.36918 -0.88166 2.79659 -0.41076 -0.00025 -3.13503 -0.01630 3.10704 -0.06380 -3.09550 3.04734 0.01564 -2.95454 1.19198 -0.78175 0.21986 -1.91681 2.39265 0.00385 3.13639 3.11258 -0.03807 -3.05001 0.07898 -0.02399 3.10500 2.96385 -0.19805 -1.15668 1.96460 0.76870 -2.39319 3.13361 -0.01508 0.00128 3.13576 0.01232 3.14094 -3.11664 0.01198 -3.14147 0.01282 0.00684 -3.12205 -0.05130 3.08548 -3.13054 0.00623 -3.08312 0.05149 -0.00843 3.12619 3.13725 -0.00708 0.00045 3.13931 0.00393 3.13931 -3.13067 0.00472 3.13774 -0.00515 -0.00110 3.13920 -3.13990 0.00299 0.00792 -3.13237 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00057 -0.00060 0.00047 0.00054 -0.00008 -0.00006 0.00005 0.00006 -0.00008 -0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00006 -0.00006 0.00000 0.00004 0.00005 0.00009 0.00003 0.00003 0.00001 0.00001 -0.00016 -0.00014 -0.00012 -0.00010 -0.00011 -0.00010 0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00005 0.00002 -0.00003 -0.00003 0.00008 0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00049 -0.00048 0.00035 0.00040 -0.00050 -0.00044 -0.00003 -0.00014 -0.00006 -0.00006 -0.00005 -0.00005 0.00057 0.00063 0.00061 0.00056 0.00062 0.00060 0.00006 0.00016 0.00007 0.00017 0.00000 0.00000 0.00001 0.00001 -0.00085 -0.00096 -0.00088 -0.00099 -0.00084 -0.00096 0.00002 -0.00004 -0.00008 -0.00014 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00006 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00005 0.00004 -0.00003 -0.00002 -0.00005 -0.00004 3.42273 3.44042 2.70200 2.65130 2.65471 1.86980 2.65057 1.88190 2.36515 2.68213 2.87406 2.67433 2.66572 2.86532 2.09725 2.08830 2.67358 2.06941 2.65894 2.06802 2.66996 2.06583 2.67861 2.67618 2.65915 2.66632 2.06684 2.66199 2.06503 2.66017 2.06592 2.10848 1.93503 1.90610 2.05113 2.05468 2.17693 2.02880 2.11969 2.12931 2.07102 1.91072 1.92269 1.85833 1.87671 1.80505 2.10201 2.07152 2.10962 2.08960 2.09461 2.09890 2.13421 2.03613 2.11282 2.07768 2.12032 2.08512 2.04325 2.16255 2.07556 2.08741 2.07842 2.11735 2.10408 2.08718 2.09191 2.11451 1.90469 2.26381 2.06690 2.10032 2.11596 2.07789 2.10020 2.10508 2.07370 2.08492 2.12456 2.36869 -0.88214 2.79693 -0.41036 -0.00075 -3.13547 -0.01633 3.10690 -0.06385 -3.09555 3.04729 0.01559 -2.95397 1.19261 -0.78114 0.22042 -1.91619 2.39325 0.00392 3.13655 3.11265 -0.03790 -3.05001 0.07898 -0.02398 3.10501 2.96300 -0.19901 -1.15756 1.96361 0.76786 -2.39415 3.13364 -0.01513 0.00120 3.13562 0.01233 3.14096 -3.11663 0.01200 -3.14153 0.01276 0.00684 -3.12205 -0.05128 3.08550 -3.13059 0.00620 -3.08314 0.05147 -0.00838 3.12623 3.13726 -0.00709 0.00045 3.13929 0.00391 3.13932 -3.13068 0.00473 3.13777 -0.00513 -0.00104 3.13924 -3.13993 0.00298 0.00787 -3.13241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002728 0.000588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.346296e-09 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 1 2 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 18 18 19 19 15 20 8 14 12 29 17 30 17 8 9 10 11 17 21 22 12 23 13 24 13 25 15 16 18 19 26 20 27 20 28 1.8112 1.8206 1.4299 1.403 1.4048 0.9895 1.4026 0.9959 1.2516 1.4193 1.5209 1.4152 1.4106 1.5163 1.1098 1.1051 1.4148 1.0951 1.4071 1.0943 1.4129 1.0932 1.4175 1.4162 1.4072 1.411 1.0937 1.4087 1.0928 1.4077 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 17 8 8 9 3 3 7 7 7 7 17 17 21 7 7 12 8 8 13 4 4 10 11 11 12 3 3 15 1 1 14 14 14 19 5 5 6 15 15 20 16 16 20 2 2 18 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 29 30 9 10 10 7 11 11 17 21 22 21 22 22 12 23 23 13 24 24 10 13 13 12 25 25 15 16 16 14 18 18 19 26 26 6 9 9 20 27 27 20 28 28 18 19 19 120.8081 110.8696 109.2127 117.5214 117.7243 124.7289 116.2386 121.4515 122.0012 118.6633 109.4747 110.1641 106.4763 107.523 103.421 120.4367 118.691 120.8702 119.7246 120.0144 120.2571 122.2815 116.6617 121.0557 119.0426 121.4854 119.4678 117.0699 123.9042 118.9213 119.6005 119.0845 121.3144 120.5549 119.5866 119.8574 121.1513 109.1281 129.7106 118.425 120.3398 121.235 119.054 120.3328 120.6123 118.8141 119.4574 121.7284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 29 29 30 30 9 9 10 10 8 8 8 10 10 10 8 8 9 9 3 3 7 7 7 7 21 21 22 22 7 7 23 23 8 8 24 24 4 4 10 10 3 3 16 16 3 3 15 15 1 1 14 14 14 14 26 26 15 15 27 27 16 16 28 3 3 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 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0.2703 179.779 -0.2952 -0.0628 179.8629 -179.9032 0.1715 0.4536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.0533999999998 AuxInfo=1/0/N:19,13,16,11,10,9,18,7,20,12,15,8,14,17,2,1,4,5,6,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30ClClOOOO1C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s8;s4s10;s11s12;s3;s1s14;s14;s5s6s9;s15;s16;s2s18s19;s9;s9;s10;s11;s13;s16;s18;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.386336 0.000000 3.005987 5.873502 0.000000 7.682245 9.702759 5.513329 0.000000 6.956797 9.547391 4.490393 6.771640 0.000000 5.944968 9.499154 3.713611 5.445266 2.270348 0.000000 5.267539 7.579512 2.397148 3.658748 3.709220 2.839215 0.000000 3.974582 6.606779 1.362632 4.150790 4.554251 3.462538 1.394748 0.000000 5.797564 7.919187 2.856943 4.879102 2.382130 2.435351 1.493098 2.510585 0.000000 6.353970 8.516216 3.665907 2.387039 4.505093 3.477633 1.394903 2.415934 2.492283 0.000000 4.058399 6.702568 2.378750 3.658493 5.853340 4.466502 2.415877 1.394792 3.789322 2.789750 0.000000 6.406783 8.590753 4.152253 1.361087 5.815327 4.478347 2.416045 2.789704 3.777344 1.394975 2.415992 0.000000 5.394058 7.746097 3.653926 2.386603 6.387520 4.897216 2.789744 2.415976 4.282763 2.416052 1.394938 1.394842 0.000000 2.720566 4.489711 1.384052 6.271287 5.547038 5.061512 3.434763 2.349995 3.860789 4.611024 2.951217 4.944624 4.263088 0.000000 1.725123 4.000323 2.403480 7.244834 6.628245 5.997871 4.665155 3.422179 5.143526 5.793972 3.669196 5.943260 5.026863 1.384159 0.000000 4.012646 3.999639 2.373356 6.360031 5.792934 5.700332 3.653426 2.929714 3.939518 4.707530 3.554029 5.119492 4.630899 1.384955 2.416058 0.000000 6.091793 8.984925 3.511227 5.586551 1.359180 1.223466 2.515051 3.355084 1.515358 3.336046 4.581623 4.567843 5.078955 4.722585 5.821301 5.107077 0.000000 2.694039 2.703790 3.670133 8.191176 7.762934 7.322520 5.789631 4.596622 6.235453 6.860905 4.720968 6.944858 5.986632 2.397676 1.394863 2.789813 7.043434 0.000000 4.514644 2.702847 3.650328 7.419979 7.063012 7.080733 5.010229 4.242597 5.286173 5.971709 4.631886 6.254311 5.658109 2.397981 2.789670 1.394738 6.465534 2.415997 0.000000 3.995225 1.720838 4.152702 8.269264 7.952422 7.791170 5.932141 4.926876 6.294913 6.936769 5.126811 7.080197 6.262043 2.768874 2.416061 2.416051 7.319108 1.394958 1.394922 0.000000 5.379466 7.110988 2.534148 5.702328 2.626080 3.119844 2.143886 2.673455 1.095583 3.350026 4.040374 4.516751 4.790845 3.271937 4.551994 3.234099 2.129828 5.538568 4.518132 5.524775 0.000000 6.827651 8.460733 3.844109 4.878586 2.603087 3.128789 2.127922 3.355689 1.097242 2.615856 4.506508 3.986422 4.756532 4.701377 6.042759 4.512048 2.125975 7.032848 5.770916 6.917824 1.758465 0.000000 7.342320 9.355711 4.549053 2.628928 4.367351 3.639240 2.156027 3.401861 2.694161 1.087376 3.877124 2.154505 3.400981 5.511953 6.755339 5.487132 3.391651 7.808009 6.740738 7.801775 3.668962 2.412188 0.000000 3.387952 6.215357 2.634897 4.526024 6.637855 5.222569 3.407979 2.166405 4.674372 3.876040 1.086482 3.392710 2.142222 2.858108 3.159739 3.646312 5.398408 4.125595 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0.000000 8.297965 10.247325 5.904047 0.972710 6.497274 5.359578 3.780258 4.560263 4.772214 2.391797 4.328256 1.912521 3.188140 6.732935 7.810674 6.738077 5.422134 8.782077 7.843358 8.796698 5.677659 4.582645 2.204173 5.283572 3.578999 6.121813 9.681064 8.108322 0.000000 7.355130 10.307607 5.128334 7.355100 0.980935 2.392997 4.455629 5.233491 3.256090 5.188901 6.480593 6.444795 7.005093 6.244631 7.223606 6.620621 1.949876 8.404932 7.892613 8.700645 3.534790 3.516299 5.026714 7.226653 8.040854 6.142910 9.237660 8.380673 7.067781 0.000000 0.4000929 0.1503965 0.1381018 -18.76596 -10.04140 -9.98640 -9.97729 -9.97506 -9.97096 -9.96429 -9.93447 -9.93055 -9.93015 -9.92608 -9.92531 -9.91336 -9.91201 -9.90842 -9.20059 -9.20003 -7.02634 -7.02547 -7.01252 -7.01184 -7.01151 -7.01128 -1.04055 -1.02081 -0.99939 -0.95316 -0.85507 -0.82877 -0.80127 -0.77750 -0.73732 -0.70760 -0.69794 -0.67820 -0.66179 -0.60338 -0.59464 -0.58398 -0.55875 -0.54309 -0.52013 -0.50499 -0.47374 -0.46651 -0.46082 -0.45643 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O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22403 0.97463 1.00942 1.09313 0.91704 1.80363 1.80190 1.78298 0.22665 0.22745 0.22839 0.94143 0.91192 0.67818 0.93050 0.94117 0.52499 0.74381 1.22405 0.97436 1.00991 1.08882 0.92244 1.78559 1.80179 1.80155 0.22807 0.22755 0.22695 0.71239 0.90967 0.91355 0.57110 0.94566 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0.69147 0.95907 0.85703 0.80772 0.09355 0.25445 -0.03413 1.17431 0.81402 0.75496 0.50290 0.94114 0.78888 0.92084 0.10475 0.22985 0.07242 1.17460 0.81399 0.81014 0.19495 0.77896 0.81816 0.85984 0.16960 0.08701 0.10680 1.17432 0.81402 0.75041 0.50220 0.92486 0.79477 0.92138 0.08318 0.20043 0.01286 1.17434 0.81405 0.75215 0.51089 0.90576 0.78311 0.94623 -0.05044 0.22038 0.14574 1.17434 0.81401 0.75120 0.61705 0.82134 0.84401 0.94428 -0.05030 0.24000 0.02273 0.50827 0.21939 0.51045 0.23654 0.51913 0.24989 0.51609 0.22868 0.51435 0.22843 0.51458 0.22569 0.51066 0.21200 0.51502 0.22637 0.49372 0.15104 0.47695 0.14007 -1.3323 -0.5265 -3.5419 3.8206 -121.2223 -126.8725 -126.7365 4.7932 12.8894 1.2005 3.7214 -1.9287 -1.7927 4.7932 12.8894 1.2005 -248.8944 -63.3069 -38.9982 -78.4466 -13.6140 -37.8507 -42.5390 16.3086 5.8521 12.0645 -6828.1512 -1826.0674 -1229.8189 -27.4219 303.4415 269.5645 5.0110 -12.6291 28.0317 -1395.3052 -1363.5842 -559.0027 -49.6703 3.5370 -47.5222 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 0 303.0533999999998 AuxInfo=1/0/N:19,13,16,11,10,9,18,7,20,12,15,8,14,17,2,1,4,5,6,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30ClClOOOO1C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s8;s4s10;s11s12;s3;s1s14;s14;s5s6s9;s15;s16;s2s18s19;s9;s9;s10;s11;s13;s16;s18;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555850 0.000000 2.969357 6.034594 0.000000 8.414230 10.452682 5.622373 0.000000 6.504421 9.746273 4.893834 6.784638 0.000000 7.488193 10.516385 5.160284 4.880619 2.313020 0.000000 5.202452 8.071926 2.419384 3.755461 3.786494 3.076211 0.000000 4.330411 6.940356 1.429854 4.196285 4.870582 4.480874 1.419324 0.000000 5.003838 8.293725 2.756325 5.070103 2.379136 2.508088 1.520894 2.514464 0.000000 6.522299 9.151078 3.708971 2.469443 4.446292 2.938794 1.415189 2.426134 2.601585 0.000000 5.065945 7.057835 2.477749 3.689285 6.186154 5.462388 2.475159 1.410639 3.835204 2.825874 0.000000 7.034354 9.230585 4.218403 1.404808 5.851724 4.277864 2.456221 2.792448 3.884415 1.414804 2.430270 0.000000 6.417455 8.271041 3.754567 2.398120 6.605571 5.385181 2.860658 2.436800 4.378551 2.461767 1.407053 1.412880 0.000000 2.797490 4.635111 1.403006 6.510976 5.856995 6.294906 3.602230 2.463291 3.924545 4.813622 3.062054 5.137273 4.429152 0.000000 1.811219 4.094113 2.405749 7.822628 6.570310 7.344350 4.797066 3.707993 4.869268 6.078966 4.282047 6.441110 5.684860 1.417456 0.000000 4.111260 4.107816 2.488088 6.456692 6.445838 6.679978 4.057638 2.966505 4.579985 5.051296 3.214101 5.185849 4.407170 1.416174 2.440551 0.000000 6.384304 9.560599 4.263790 5.385156 1.402632 1.251576 2.612376 3.883145 1.516277 3.071154 5.081925 4.483165 5.330254 5.368165 6.302534 5.884503 0.000000 2.781808 2.787645 3.711337 8.895358 7.688546 8.546908 6.034398 4.907872 6.119875 7.275267 5.309361 7.546557 6.688328 2.462237 1.407165 2.833938 7.501102 0.000000 4.630276 2.795861 3.763045 7.711399 7.583191 7.980211 5.460040 4.368435 5.890956 6.434477 4.482891 6.498726 5.631833 2.455182 2.819081 1.410954 7.151963 2.460006 0.000000 4.088069 1.820584 4.214497 8.823554 8.123995 8.806987 6.286814 5.148173 6.532789 7.403411 5.367139 7.547661 6.642085 2.814538 2.418998 2.429311 7.853072 1.408663 1.407703 0.000000 4.491238 8.505641 2.791294 5.640955 2.645913 3.125127 2.161071 2.861966 1.109800 3.247676 4.174212 4.446001 4.828925 4.061862 4.757146 5.003099 2.117849 6.090698 6.286729 6.728943 0.000000 4.584130 7.469269 2.530745 5.811368 2.487720 3.246517 2.166350 2.710874 1.105091 3.395554 4.089396 4.562271 4.852037 3.396668 4.266482 3.988566 2.128226 5.400911 5.182478 5.767591 1.738448 0.000000 7.303163 10.058331 4.580881 2.738192 4.107111 2.168729 2.165637 3.417810 2.822544 1.095080 3.920948 2.188783 3.455977 5.726636 6.959676 5.973909 2.712043 8.172256 7.344872 8.316640 3.485754 3.713666 0.000000 4.816467 6.403880 2.719105 4.570425 7.043145 6.503036 3.459984 2.175294 4.688785 3.919898 1.094349 3.427319 2.174662 2.876242 3.912544 2.962414 6.031943 4.776953 4.025094 4.799354 4.921365 4.790772 5.014922 0.000000 7.150525 8.627782 4.657596 2.598867 7.688468 6.376990 3.953574 3.438391 5.471556 3.444805 2.186686 2.170469 1.093193 5.165188 6.360387 5.010166 6.397118 7.250742 6.088765 7.110199 5.896390 5.926723 4.349831 2.529487 0.000000 4.972392 4.969176 2.747623 5.618061 6.241348 6.153471 3.610718 2.682376 4.342479 4.383723 2.786387 4.427774 3.740281 2.175153 3.432514 1.093725 5.521710 3.927617 2.173376 3.422450 4.961537 3.875777 5.286764 2.774720 4.342608 0.000000 2.910765 2.928317 4.579107 9.890810 8.374449 9.394496 6.954699 5.852451 6.932621 8.231645 6.273034 8.532672 7.665969 3.450749 2.174334 3.926700 8.298111 1.092768 3.452345 2.185160 6.782192 6.208406 9.112124 5.702239 8.212451 5.020371 0.000000 5.723467 2.931435 4.659513 7.948460 8.206633 8.472489 6.064174 5.047257 6.578182 6.890049 5.011921 6.847253 5.987065 3.446373 3.912295 2.178063 7.738738 3.448691 1.093237 2.178105 7.097824 5.874014 7.773728 4.570153 6.335264 2.507574 4.354243 0.000000 8.874245 11.102722 6.066868 0.989454 6.466047 4.374655 3.933845 4.666736 5.045730 2.527544 4.411461 1.985662 3.240676 7.048199 8.362557 7.042279 5.078933 9.482086 8.331674 9.445570 5.642410 5.860051 2.373341 5.374712 3.571242 6.191900 10.474479 8.579002 0.000000 7.482845 10.655177 5.860057 7.187221 0.995858 2.381432 4.553994 5.738025 3.254186 4.996037 7.002559 6.402381 7.291875 6.827518 7.560205 7.355381 1.969374 8.660124 8.482416 9.060219 3.534423 3.438842 4.460765 7.908014 8.355100 7.085498 9.343187 9.053911 6.744069 0.000000 0.4000708 0.1349571 0.1180049 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 224 224 224 225 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 55726 LenC2= 9185 LenP2D= 29083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.98D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1758.87047046625 -1758.87686101567 -0.006390549419 -1759.12360662518 -0.246745609513 -1758.91535601765 0.208250607530 -1759.23419828283 -0.318842265175 -1759.24966981751 -0.015471534681 -1759.25176390454 -0.002094087035 -1759.25188578924 -0.000121884697 -1759.25189628726 -0.000010498021 -1759.25189831596 -0.000002028698 -1759.25202617034 -0.000127854384 -1759.25202643223 -0.000000261884 -1759.25202624478 0.000000187444 -1759.25202657702 -0.000000332240 -1759.25202658650 -0.000000009481 -1759.25202658673 -0.000000000227 -1759.25202658683 -0.000000000102 -1759.25202658680 0.000000000030 -1759.25202659 18 1.754268782031e+03 -7.588691661507e+03 2.354743726349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.24171965e-01 -2.07136686e-01 -1.39348687e+00 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 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008637506 -0.005764749 0.037305033 0.041654683 0.008277976 -0.013457002 0.007287088 -0.041303295 0.017844313 -0.010020775 0.030276022 0.003822007 0.003440714 -0.019096879 -0.024757086 -0.015583928 0.006512186 0.036653810 -0.004673157 -0.012650896 -0.005942489 -0.015967919 0.025809337 -0.002610284 0.000464371 -0.004510443 -0.008545589 0.001578127 -0.002693003 0.000924226 -0.000408651 0.011012579 0.004090155 0.007247774 -0.012703668 0.000574584 0.006579960 0.011140157 0.007894187 -0.017198477 0.000764388 -0.001827813 0.016615255 0.002266911 -0.015919791 0.010909727 0.002460464 -0.016113043 0.014251185 0.015615107 -0.011572612 0.012668528 -0.000133870 0.005790147 -0.001693896 0.001636946 -0.015579466 -0.028183007 -0.005383788 0.009914970 0.004541137 -0.005311362 -0.000665679 -0.002442921 -0.002664059 -0.005539223 -0.005761217 -0.002940413 -0.004314561 0.005212764 -0.001079454 0.002738476 -0.001651976 0.005318076 0.001032531 -0.006336324 0.000324321 -0.000421349 0.002649990 0.000015630 0.003311506 0.002842605 0.000827600 -0.004595208 -0.013825964 -0.000060376 -0.008183581 -0.005558188 -0.005961443 0.008148832 0.041654683 0.012870064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1759.28116321498 -1759.28117516166 -0.000011946675 -1759.28117514759 0.000000014068 -1759.28117523332 -0.000000085730 -1759.28117525527 -0.000000021946 -1759.28117525760 -0.000000002330 -1759.28117525775 -0.000000000155 -1759.28117525781 -0.000000000059 -1759.28117525782 -0.000000000013 -1759.28117526 9 1.752790701249e+03 -7.472290844122e+03 2.297406184439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 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 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 -100.715165 -100.713110 -18.824038 -18.823005 -18.800083 -18.785504 -10.058155 -9.998765 -9.985124 -9.981567 -9.978775 -9.977123 -9.942622 -9.942055 -9.938480 -9.938475 -9.937439 -9.926049 -9.919112 -9.917218 -9.193979 -9.192088 -7.020147 -7.017991 -7.005985 -7.005261 -7.004004 -7.003740 -1.033182 -1.005546 -0.978229 -0.952553 -0.835590 -0.803475 -0.795001 -0.763940 -0.738615 -0.703991 -0.697602 -0.681856 -0.664408 -0.600543 -0.594494 -0.574866 -0.551655 -0.540638 -0.515945 -0.500462 -0.471340 -0.464115 -0.452308 -0.441538 -0.439503 -0.426071 -0.422132 -0.408532 -0.403419 -0.396874 -0.388055 -0.386770 -0.377061 -0.365358 -0.359810 -0.358389 -0.353672 -0.346854 -0.333835 -0.331080 -0.314206 -0.307790 -0.293338 -0.291851 -0.280761 -0.276255 -0.274098 -0.249229 -0.244578 -0.240219 -0.222336 -0.196510 -0.070064 -0.067076 -0.058568 -0.052124 -0.044705 -0.034839 -0.006603 0.024586 0.028535 0.054512 0.070651 0.082968 0.091743 0.098897 0.108659 0.119263 0.131656 0.140461 0.142954 0.146705 0.154856 0.166263 0.167849 0.183403 0.185584 0.194853 0.203718 0.211776 0.221860 0.235217 0.239867 0.249058 0.256845 0.268247 0.268305 0.286849 0.292765 0.296981 0.302662 0.316166 0.329353 0.329621 0.333918 0.341997 0.347781 0.353294 0.355409 0.363229 0.365531 0.372272 0.377196 0.379185 0.381695 0.392036 0.394733 0.397825 0.399917 0.410746 0.418469 0.436118 0.443247 0.456465 0.461325 0.463838 0.469963 0.484804 0.498631 0.508071 0.521924 0.542253 0.547869 0.554493 0.582521 0.587166 0.597320 0.603576 0.612141 0.623200 0.632618 0.639359 0.646672 0.658124 0.670706 0.689792 0.692906 0.693868 0.709321 0.726890 0.739960 0.741368 0.755325 0.773726 0.794576 0.805322 0.811694 0.844058 0.861581 0.863921 0.881688 0.892754 0.917603 0.941613 0.947534 0.956986 0.968589 0.982541 1.001046 1.008356 1.019607 1.044699 1.059165 1.086408 1.101698 1.121881 1.134556 1.172796 1.191470 1.216455 1.257617 1.291102 1.330217 1.392321 1.424760 1.431485 1.568640 1.690547 1.725552 1.809066 5.861416 5.871729 5.891561 5.897976 5.903153 5.907835 8.771958 8.855333 22.232299 22.280931 22.413118 22.481969 22.517900 22.549521 22.572072 22.612545 22.629227 22.657461 22.669196 22.699647 22.749243 22.774664 41.440002 41.508629 41.517118 41.565318 217.666878 217.766917 137.016888 137.016895 29.115994 29.115291 29.116900 29.117070 15.957826 15.956407 15.955235 15.956598 15.956721 15.955536 15.954877 15.954118 15.955011 15.954695 15.954545 15.954252 15.954617 15.953017 21.398410 21.398136 20.478843 20.478957 20.497838 20.498403 20.497731 20.497670 2.508676 2.541499 2.580192 2.857594 1.847065 2.090292 2.113766 2.390070 1.556861 1.970186 1.983587 1.704315 2.024466 1.718684 1.667866 1.761655 1.785284 1.754013 1.656728 1.441446 1.520224 1.487327 1.831721 1.328609 2.011921 1.424248 1.600830 1.584318 1.613763 1.526524 1.419442 1.510515 1.391884 1.953021 1.709415 1.462945 2.030179 1.812386 1.729127 1.817170 2.065311 1.929687 1.986434 2.208906 2.392101 2.175708 2.259485 2.444809 1.582466 1.267229 1.854241 1.890678 1.647566 2.061923 1.719875 1.478565 2.544203 1.941861 2.757137 1.594088 1.561905 2.270692 1.841738 1.741475 1.556451 1.627283 1.515450 2.116542 1.344799 1.845355 1.957836 1.543449 1.679520 1.852720 1.648221 1.560559 1.384272 1.264593 1.692109 1.416675 1.922547 1.239327 1.711881 1.315309 1.317185 1.369534 1.405860 1.668476 1.510737 1.518132 1.487930 1.521884 1.533344 2.098891 1.843916 1.810660 1.728273 1.794082 1.987683 1.548918 2.013691 1.769989 1.619910 1.957442 2.063385 1.880863 1.949813 1.720405 2.030833 2.482020 1.735731 1.855456 1.924963 1.968783 2.220823 2.103045 2.744880 2.134779 2.180252 2.340577 2.256418 2.769165 2.360860 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22401 0.97482 1.00985 1.09290 0.92328 1.80318 1.79734 1.78678 0.22705 0.22803 0.22868 0.93140 0.85129 0.71889 0.94615 0.86717 0.66081 0.74383 1.22402 0.97463 1.01034 1.08904 0.92831 1.78413 1.80282 1.80052 0.22872 0.22766 0.22757 0.68686 0.92046 0.89401 0.60635 0.97626 0.92066 1.13225 0.85942 0.93738 0.91306 0.98638 1.20974 1.25684 0.17718 0.38838 0.43376 1.13230 0.85944 0.94830 0.90024 0.99721 1.15997 1.29756 0.22201 0.40342 0.51309 1.13238 0.85936 0.95486 0.89261 1.17015 1.02895 1.24362 0.38495 0.25569 0.48721 1.13253 0.85917 0.97589 0.85698 1.07649 1.26108 1.04075 0.24594 0.42451 0.37485 1.17436 0.81391 0.75084 0.42259 0.90768 0.88997 0.79486 -0.15462 -0.12098 0.19592 1.17438 0.81391 0.76337 0.36976 0.81454 0.87462 0.85979 -0.02367 0.04138 0.17167 1.17416 0.81415 0.72304 0.68393 0.89355 0.88652 0.93803 0.14037 0.10001 0.21374 1.17428 0.81400 0.73942 0.60463 0.94033 0.89978 0.80712 0.25738 0.05226 0.26627 1.17434 0.81407 0.74950 0.52662 0.93861 0.90434 0.78778 0.15614 0.02602 0.25338 1.17445 0.81399 0.77302 0.32297 0.83326 0.88569 0.81044 -0.06563 -0.03580 0.18282 1.17434 0.81412 0.74855 0.55617 0.88879 0.94691 0.79426 0.04355 0.15367 0.23736 1.17441 0.81401 0.77241 0.26535 0.77636 0.87155 0.89682 -0.12800 0.10241 -0.04588 1.17442 0.81391 0.73609 0.74948 0.93621 0.83483 0.78372 0.06970 0.17646 0.04316 1.17433 0.81412 0.75191 0.51231 0.93399 0.83215 0.86603 0.11736 0.22196 0.09839 1.17471 0.81390 0.80890 0.25007 0.88708 0.79571 0.72800 0.11241 0.07258 0.17064 1.17435 0.81406 0.75265 0.51361 0.91937 0.82802 0.87809 0.08901 0.17723 0.04819 1.17438 0.81410 0.75289 0.52658 0.89386 0.81870 0.90450 -0.02920 0.18866 0.16589 1.17447 0.81403 0.74740 0.65377 0.77625 0.87057 0.89482 -0.03877 0.17629 0.04501 0.49834 0.21147 0.50089 0.21837 0.50479 0.20225 0.51236 0.21721 0.51032 0.23043 0.51011 0.20740 0.50655 0.21168 0.51039 0.22931 0.48307 0.15607 0.47212 0.14558 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 Cl Cl O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.015458 -0.046189 -0.294396 -0.433554 -0.409785 -0.248188 0.325478 0.140267 -0.567519 -0.555462 -0.330795 0.304775 -0.357713 0.500579 -0.317962 -0.322546 0.185996 -0.194583 -0.210364 -0.113839 0.290192 0.280734 0.292956 0.270425 0.259248 0.282487 0.281766 0.260293 0.360861 0.382295 0.00000 -7.25829566e-01 -2.17351945e-01 -4.93299164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8449 -0.5525 -1.2538 2.2980 -129.9575 -125.4259 -129.7346 8.7588 2.3766 0.5162 -1.5849 2.9468 -1.3620 8.7588 2.3766 0.5162 -258.5059 -5.1566 15.6969 -76.9452 -12.5505 21.2832 -55.8773 11.9378 -0.2346 -9.4950 -8299.0319 -2160.0133 -999.6415 85.0329 241.5553 488.9553 204.5427 34.3489 102.1714 -1602.3435 -1552.9115 -526.0995 9.4597 77.6843 99.5222 0 -1759.2811753 5.384E-9 5.444E-6 -1.1782979,2.1908762,-1.0125782,6.5119873,1.7669485,0.3837972 C01[X(C14H10Cl2O4)] -0.7258296 -0.2173519 -0.4932992 @ -0.000004141 0.000001800 0.000007493 0.000001072 -0.000002753 0.000003671 -0.000005244 0.000002871 0.000002670 -0.000003136 0.000002771 -0.000002092 -0.000001244 0.000006895 0.000004020 -0.000008630 0.000011802 -0.000000592 -0.000004556 -0.000006730 -0.000001735 0.000003235 -0.000006891 0.000000247 -0.000008670 0.000004840 -0.000009770 -0.000003056 0.000015581 -0.000009909 -0.000003379 0.000002883 -0.000004257 0.000004655 -0.000008521 -0.000006984 0.000001684 0.000002914 -0.000004024 -0.000001752 0.000002756 -0.000002497 0.000004034 0.000002312 -0.000001479 -0.000001162 -0.000002145 0.000006029 0.000019841 -0.000019115 0.000000759 -0.000001484 -0.000001468 0.000004649 0.000003943 -0.000004205 0.000001817 -0.000001630 0.000000213 0.000004281 0.000000899 -0.000003342 0.000007135 0.000003105 0.000004848 0.000004725 -0.000000612 -0.000006037 0.000002168 0.000001474 -0.000001006 -0.000001690 0.000000913 -0.000000416 -0.000005926 0.000002097 -0.000001445 -0.000000011 -0.000000992 0.000001284 0.000007687 0.000001998 -0.000002118 0.000002504 0.000000860 -0.000000576 -0.000010919 -0.000000121 0.000003000 0.000002031 303.0533999999998 AuxInfo=1/0/N:19,13,16,11,10,9,18,7,20,12,15,8,14,17,2,1,4,5,6,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30ClClOOOO1C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s8;s4s10;s11s12;s3;s1s14;s14;s5s6s9;s15;s16;s2s18s19;s9;s9;s10;s11;s13;s16;s18;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000131755 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.0533999999998 0 1 AuxInfo=1/0/N:19,13,16,11,10,9,18,7,20,12,15,8,14,17,2,1,4,5,6,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30ClClOOOO1C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s8;s4s10;s11s12;s3;s1s14;s14;s5s6s9;s15;s16;s2s18s19;s9;s9;s10;s11;s13;s16;s18;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32046.inp" -scrdir="/scratch/" chk=000131755-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 000131755 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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| 0.000135 0.000035 0.059136 0.021297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.666499e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1662.8128040233 236 544 236 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 30 30 30 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 0 303.0533999999998 AuxInfo=1/0/N:19,13,16,11,10,9,18,7,20,12,15,8,14,17,2,1,4,5,6,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30ClClOOOO1C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s8;s4s10;s11s12;s3;s1s14;s14;s5s6s9;s15;s16;s2s18s19;s9;s9;s10;s11;s13;s16;s18;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555849 0.000000 2.969357 6.034594 0.000000 8.414230 10.452681 5.622372 0.000000 6.504420 9.746273 4.893833 6.784638 0.000000 7.488194 10.516385 5.160284 4.880620 2.313020 0.000000 5.202451 8.071926 2.419383 3.755461 3.786495 3.076212 0.000000 4.330410 6.940355 1.429853 4.196285 4.870582 4.480875 1.419324 0.000000 5.003838 8.293725 2.756325 5.070104 2.379136 2.508088 1.520895 2.514465 0.000000 6.522298 9.151077 3.708970 2.469444 4.446292 2.938794 1.415189 2.426134 2.601584 0.000000 5.065945 7.057834 2.477749 3.689286 6.186155 5.462389 2.475158 1.410639 3.835204 2.825873 0.000000 7.034354 9.230585 4.218403 1.404808 5.851724 4.277864 2.456221 2.792448 3.884416 1.414804 2.430271 0.000000 6.417454 8.271041 3.754566 2.398120 6.605571 5.385181 2.860657 2.436800 4.378551 2.461766 1.407053 1.412880 0.000000 2.797490 4.635110 1.403006 6.510976 5.856995 6.294907 3.602230 2.463291 3.924546 4.813622 3.062054 5.137273 4.429152 0.000000 1.811218 4.094112 2.405750 7.822628 6.570310 7.344351 4.797066 3.707993 4.869268 6.078966 4.282047 6.441111 5.684860 1.417456 0.000000 4.111259 4.107816 2.488088 6.456693 6.445838 6.679978 4.057637 2.966505 4.579985 5.051296 3.214100 5.185849 4.407170 1.416173 2.440550 0.000000 6.384304 9.560599 4.263790 5.385156 1.402632 1.251576 2.612377 3.883146 1.516278 3.071154 5.081926 4.483165 5.330254 5.368165 6.302535 5.884503 0.000000 2.781807 2.787645 3.711337 8.895358 7.688546 8.546909 6.034398 4.907872 6.119875 7.275267 5.309360 7.546557 6.688328 2.462237 1.407165 2.833938 7.501102 0.000000 4.630276 2.795861 3.763045 7.711399 7.583191 7.980211 5.460039 4.368434 5.890956 6.434476 4.482890 6.498726 5.631833 2.455182 2.819081 1.410954 7.151963 2.460007 0.000000 4.088068 1.820583 4.214497 8.823554 8.123994 8.806987 6.286813 5.148173 6.532789 7.403411 5.367139 7.547662 6.642085 2.814538 2.418998 2.429311 7.853072 1.408663 1.407703 0.000000 4.491238 8.505641 2.791293 5.640956 2.645913 3.125127 2.161071 2.861966 1.109800 3.247675 4.174212 4.446001 4.828925 4.061862 4.757146 5.003098 2.117849 6.090698 6.286729 6.728942 0.000000 4.584130 7.469269 2.530745 5.811368 2.487720 3.246518 2.166350 2.710874 1.105091 3.395553 4.089397 4.562271 4.852037 3.396669 4.266483 3.988566 2.128226 5.400911 5.182477 5.767590 1.738448 0.000000 7.303163 10.058331 4.580881 2.738193 4.107111 2.168730 2.165638 3.417810 2.822545 1.095081 3.920949 2.188783 3.455977 5.726636 6.959677 5.973909 2.712044 8.172256 7.344872 8.316641 3.485755 3.713666 0.000000 4.816467 6.403879 2.719106 4.570425 7.043146 6.503037 3.459984 2.175294 4.688786 3.919899 1.094349 3.427320 2.174662 2.876242 3.912544 2.962414 6.031944 4.776953 4.025094 4.799354 4.921365 4.790773 5.014923 0.000000 7.150525 8.627782 4.657596 2.598867 7.688469 6.376990 3.953574 3.438392 5.471557 3.444805 2.186686 2.170470 1.093194 5.165189 6.360388 5.010167 6.397119 7.250742 6.088766 7.110200 5.896391 5.926724 4.349831 2.529488 0.000000 4.972391 4.969176 2.747623 5.618061 6.241348 6.153471 3.610718 2.682376 4.342479 4.383722 2.786387 4.427774 3.740282 2.175152 3.432514 1.093725 5.521710 3.927617 2.173375 3.422450 4.961537 3.875777 5.286764 2.774721 4.342609 0.000000 2.910765 2.928317 4.579107 9.890810 8.374448 9.394496 6.954698 5.852450 6.932621 8.231644 6.273034 8.532672 7.665968 3.450749 2.174333 3.926699 8.298111 1.092767 3.452345 2.185159 6.782191 6.208406 9.112124 5.702239 8.212452 5.020370 0.000000 5.723467 2.931435 4.659513 7.948460 8.206633 8.472489 6.064174 5.047257 6.578182 6.890048 5.011920 6.847254 5.987065 3.446373 3.912295 2.178063 7.738738 3.448692 1.093237 2.178106 7.097824 5.874013 7.773728 4.570153 6.335264 2.507574 4.354243 0.000000 8.874244 11.102721 6.066867 0.989454 6.466047 4.374655 3.933845 4.666736 5.045730 2.527544 4.411461 1.985661 3.240676 7.048199 8.362557 7.042279 5.078933 9.482086 8.331673 9.445570 5.642410 5.860051 2.373341 5.374712 3.571242 6.191901 10.474479 8.579002 0.000000 7.482844 10.655177 5.860056 7.187222 0.995858 2.381432 4.553995 5.738025 3.254185 4.996036 7.002559 6.402381 7.291875 6.827518 7.560205 7.355381 1.969373 8.660124 8.482415 9.060218 3.534424 3.438842 4.460765 7.908015 8.355100 7.085498 9.343186 9.053910 6.744069 0.000000 C14H10Cl2O4 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 0 303.0533999999998 AuxInfo=1/0/N:19,13,16,11,10,9,18,7,20,12,15,8,14,17,2,1,4,5,6,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30ClClOOOO1C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s8;s4s10;s11s12;s3;s1s14;s14;s5s6s9;s15;s16;s2s18s19;s9;s9;s10;s11;s13;s16;s18;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4000709 0.1349571 0.1180049 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= 11026 NPrTT= 55726 LenC2= 9185 LenP2D= 29083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.98D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1758.93596774452 -1758.91559448718 0.020373257345 -1759.14920756927 -0.233613082090 -1758.98558940838 0.163618160885 -1759.26525443732 -0.279665028934 -1759.27860719322 -0.013352755900 -1759.28078110011 -0.002173906888 -1759.28098964712 -0.000208547010 -1759.28101122135 -0.000021574238 -1759.28101311375 -0.000001892394 -1759.28118739032 -0.000174276574 -1759.28118752960 -0.000000139274 -1759.28118750143 0.000000028163 -1759.28118771077 -0.000000209339 -1759.28118772096 -0.000000010193 -1759.28118772163 -0.000000000665 -1759.28118772174 -0.000000000111 -1759.28118772177 -0.000000000029 -1759.28118772 18 1.752790725126e+03 -7.472290810519e+03 2.297406093647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 402653184 MDV= 11401710 LenX= 11401710 LenY= 11345573 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727617. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.34D-14 1.08D-09 XBig12= 5.12D+02 1.24D+01. AX will form 90 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 1 Test12= 1.34D-14 1.08D-09 XBig12= 1.40D+02 2.55D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 2 Test12= 1.34D-14 1.08D-09 XBig12= 6.52D-01 1.10D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 3 Test12= 1.34D-14 1.08D-09 XBig12= 8.62D-04 3.70D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 80 vectors produced by pass 4 Test12= 1.34D-14 1.08D-09 XBig12= 1.97D-07 3.13D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 18 vectors produced by pass 5 Test12= 1.34D-14 1.08D-09 XBig12= 2.61D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.08D-09 XBig12= 7.23D-15 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.439 -12.305 176.376 5.110 14.568 121.725 466.342 -36.563 340.041 4.029 50.437 220.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2131S 2017-07-16T04:11:37.000+02:00 -100.71517 -100.71311 -18.82404 -18.82301 -18.80008 -18.78551 -10.05816 -9.99876 -9.98512 -9.98156 -9.97877 -9.97713 -9.94263 -9.94205 -9.93848 -9.93847 -9.93743 -9.92605 -9.91911 -9.91722 -9.19398 -9.19209 -7.02015 -7.01799 -7.00598 -7.00526 -7.00401 -7.00374 -1.03318 -1.00555 -0.97823 -0.95256 -0.83559 -0.80347 -0.79500 -0.76394 -0.73862 -0.70399 -0.69760 -0.68186 -0.66441 -0.60054 -0.59450 -0.57487 -0.55165 -0.54064 -0.51594 -0.50046 -0.47134 -0.46411 -0.45231 -0.44154 -0.43951 -0.42607 -0.42213 -0.40853 -0.40342 -0.39688 -0.38806 -0.38677 -0.37706 -0.36536 -0.35981 -0.35839 -0.35367 -0.34686 -0.33384 -0.33108 -0.31421 -0.30779 -0.29334 -0.29185 -0.28076 -0.27625 -0.27410 -0.24923 -0.24458 -0.24023 -0.22234 -0.19651 -0.07006 -0.06708 -0.05857 -0.05213 -0.04470 -0.03484 -0.00660 0.02459 0.02853 0.05452 0.07065 0.08296 0.09175 0.09889 0.10866 0.11926 0.13165 0.14047 0.14295 0.14671 0.15484 0.16626 0.16785 0.18339 0.18558 0.19487 0.20373 0.21179 0.22185 0.23515 0.23987 0.24899 0.25679 0.26823 0.26830 0.28685 0.29279 0.29700 0.30269 0.31619 0.32935 0.32962 0.33392 0.34200 0.34778 0.35331 0.35545 0.36323 0.36552 0.37223 0.37720 0.37921 0.38171 0.39206 0.39473 0.39786 0.39993 0.41075 0.41847 0.43611 0.44328 0.45649 0.46132 0.46380 0.46995 0.48479 0.49863 0.50806 0.52193 0.54222 0.54786 0.55451 0.58253 0.58716 0.59733 0.60358 0.61213 0.62317 0.63261 0.63936 0.64668 0.65812 0.67071 0.68979 0.69290 0.69387 0.70933 0.72690 0.73997 0.74137 0.75533 0.77371 0.79458 0.80535 0.81166 0.84407 0.86159 0.86395 0.88168 0.89275 0.91760 0.94163 0.94753 0.95699 0.96859 0.98256 1.00105 1.00837 1.01959 1.04470 1.05916 1.08645 1.10171 1.12178 1.13457 1.17280 1.19146 1.21644 1.25759 1.29111 1.33021 1.39233 1.42473 1.43149 1.56866 1.69053 1.72555 1.80907 5.86143 5.87174 5.89159 5.89798 5.90315 5.90786 8.77197 8.85534 22.23230 22.28093 22.41311 22.48197 22.51790 22.54953 22.57207 22.61255 22.62923 22.65746 22.66919 22.69964 22.74925 22.77466 41.44000 41.50862 41.51711 41.56531 217.66688 217.76692 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 Cl Cl O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.015426 -0.046186 -0.294369 -0.433561 -0.409801 -0.248159 0.325132 0.140424 -0.567494 -0.555435 -0.330754 0.304769 -0.357603 0.500479 -0.318005 -0.322457 0.185988 -0.194538 -0.210460 -0.113835 0.290191 0.280724 0.292972 0.270489 0.259225 0.282465 0.281744 0.260325 0.360861 0.382294 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 Cl Cl O O O O C C C C C C C C C C C C C C -0.015426 -0.046186 -0.294369 -0.072700 -0.027506 -0.248159 0.325132 0.140424 0.003422 -0.262463 -0.060265 0.304769 -0.098378 0.500479 -0.318005 -0.039992 0.185988 0.087206 0.049865 -0.113835 0.00000 7.13220479e-01 1.46370473e-01 -5.36104370e-01 2.67439438e+02 -1.23045493e+01 1.76376094e+02 5.10988204e+00 1.45678355e+01 1.21724589e+02 -5.3824 -2.3444 -0.0016 -0.0013 0.0001 5.2763 10.3320 18.9659 23.3609 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9387 18.9581 23.3360 36.3204 45.0696 93.6983 122.6476 138.6419 158.8884 165.6721 192.5495 212.7276 230.0272 292.1208 309.2806 328.0010 364.8550 372.0151 373.7334 403.9129 422.6927 432.1392 440.2039 476.0569 489.1445 539.5625 555.2226 570.3177 579.8361 632.0346 639.8827 642.6154 671.7124 696.8638 726.4819 732.2475 772.4561 809.2925 827.1633 854.4425 862.2794 873.4907 881.1240 938.6083 949.2464 955.5853 957.7962 1027.6080 1048.1960 1079.7840 1082.4341 1132.9390 1143.3375 1160.1746 1188.8796 1209.6723 1223.7558 1241.9143 1247.9464 1267.3140 1306.4382 1356.5054 1366.3802 1385.7052 1395.1166 1412.2079 1439.6080 1455.3196 1493.5021 1571.1386 1590.9048 1613.4765 1616.7653 1666.9525 2985.6390 3048.5128 3143.9152 3154.3770 3159.7074 3179.2992 3180.3766 3182.3173 3514.7181 3581.5135 8.9651 7.5353 10.8025 3.7069 8.2772 7.4575 8.2461 6.7320 9.8523 5.7780 3.7098 8.4391 10.0231 7.3421 8.3391 7.4875 6.9239 5.0475 1.2485 7.6110 7.9561 2.6623 3.1892 5.0341 2.3233 4.8432 4.7973 5.0401 3.3391 3.3990 5.6349 1.7883 5.7990 4.3895 6.9641 5.0574 6.8295 1.3978 1.4269 6.7604 1.3859 3.5386 1.6886 1.3996 1.6668 2.0625 2.4432 4.1861 2.3370 2.7960 2.2409 1.6019 1.3232 1.4107 1.8280 1.1300 2.5151 1.8359 1.4209 1.8840 2.1904 4.7590 3.0391 5.3290 3.8429 1.4686 1.9484 2.6402 3.0695 7.9481 7.6257 7.5065 6.3618 8.0354 1.0680 1.0887 1.0922 1.0892 1.0884 1.0962 1.0967 1.0942 1.0640 1.0661 0.0005 0.0016 0.0035 0.0029 0.0099 0.0386 0.0731 0.0762 0.1465 0.0934 0.0810 0.2250 0.3125 0.3691 0.4700 0.4746 0.5431 0.4116 0.1027 0.7316 0.8375 0.2929 0.3641 0.6722 0.3275 0.8307 0.8713 0.9659 0.6614 0.8000 1.3594 0.4351 1.5416 1.2559 2.1655 1.5977 2.4010 0.5394 0.5752 2.9080 0.6071 1.5907 0.7724 0.7265 0.8849 1.1096 1.3205 2.6044 1.5129 1.9207 1.5470 1.2114 1.0191 1.1188 1.5223 0.9743 2.2192 1.6683 1.3038 1.7828 2.2027 5.1595 3.3430 6.0288 4.4069 1.7256 2.3791 3.2946 4.0340 11.5595 11.3716 11.5136 9.7977 13.1554 5.6092 5.9611 6.3607 6.3856 6.4024 6.5281 6.5359 6.5290 7.7444 8.0568 0.1231 0.2177 0.7667 2.1601 0.2535 0.1861 1.9433 0.8142 1.7356 0.4344 2.4246 1.2464 2.7406 5.4147 3.0332 2.9865 11.8813 21.2325 118.7530 5.4522 7.8443 33.0407 6.7050 14.6120 1.8115 11.0975 12.0613 39.1673 32.8179 28.1331 14.8195 97.1973 14.5242 10.1512 44.6529 18.7574 31.7021 55.6157 22.1175 15.6826 20.8806 8.4633 14.3581 1.6540 10.4910 7.4693 7.6638 76.1890 380.6769 68.8000 25.9961 218.5890 16.5738 118.9849 8.2764 10.4482 244.2464 48.6583 51.1477 3.8392 15.5992 18.2270 54.9548 3.9825 68.0108 3.6828 172.0735 290.2068 121.7030 23.3328 5.6866 10.6300 39.2573 159.2602 6.6063 1.3761 18.0908 7.6636 0.9720 0.4254 3.1928 0.8296 32.1067 53.1557 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.06 0.09 -0.15 -0.10 -0.11 0.17 -0.01 0.03 -0.18 -0.02 -0.01 0.02 0.22 0.11 0.28 0.13 0.03 0.20 0.00 0.00 -0.08 -0.02 0.01 -0.12 0.01 0.00 -0.10 0.00 -0.01 -0.04 -0.04 0.02 -0.11 -0.02 0.00 -0.03 -0.04 0.01 -0.06 -0.03 0.00 -0.09 0.00 0.02 -0.07 -0.08 -0.05 -0.04 0.13 0.04 0.14 -0.03 -0.01 0.01 -0.10 -0.09 0.04 -0.07 -0.07 0.07 -0.22 0.01 -0.15 0.12 -0.05 -0.30 0.01 -0.02 -0.01 -0.05 0.03 -0.13 -0.05 0.02 -0.05 -0.10 -0.07 -0.05 -0.01 0.00 0.02 -0.14 -0.13 0.09 -0.01 -0.02 0.05 0.29 0.13 0.41 0.02 0.13 -0.10 0.04 0.05 -0.07 0.00 -0.10 0.14 0.04 0.00 -0.12 -0.05 0.12 0.32 -0.16 -0.02 -0.19 -0.04 -0.05 -0.02 0.01 -0.07 0.08 -0.11 -0.06 -0.06 -0.02 -0.03 -0.09 0.07 -0.07 0.12 0.03 -0.02 -0.05 0.08 -0.04 0.06 0.01 -0.06 0.08 0.02 0.04 -0.02 0.01 -0.13 0.14 -0.11 0.01 0.01 0.03 0.07 -0.06 0.02 -0.09 0.10 0.03 0.00 -0.01 -0.23 -0.04 -0.08 -0.08 -0.13 -0.13 -0.06 -0.02 -0.18 0.10 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