Gaussian 09 GINC-KIMIK2132 CBGUSER 000053051 EM64L-G09RevD.01 18-May-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 409.50096099999985 0 1 AuxInfo=1/0/N:25,23,24,19,21,20,22,14,16,15,17,18,12,13,10,11,1,2,3,9,8,7,5,6,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(17,18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,25.4/rA:39ClClClP4OOOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;;s4s7;s1s2s3s10;s5;s6;s12;s13;s12;s13;s7s9;s14;s15;s16;s17;s19s21;s20s22;s18;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16697.inp" -scrdir="/scratch/" chk=000053051.chk nprocshared=8 mem=31GB #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 000053051 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 35 35 35 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 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 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 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 1 2 3 4 4 4 4 5 6 7 7 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 25 11 11 11 5 6 8 10 12 13 10 18 18 11 26 14 16 15 17 19 27 20 28 21 29 22 30 25 23 31 24 32 23 33 24 34 35 36 37 38 39 1.7875 1.7989 1.7915 1.6169 1.616 1.5019 1.8064 1.3682 1.3678 1.4464 1.362 1.2232 1.5376 1.0976 1.3913 1.3913 1.3914 1.3916 1.3948 1.0854 1.3949 1.0855 1.395 1.0863 1.3948 1.0864 1.4984 1.3948 1.086 1.3947 1.0861 1.395 1.0861 1.395 1.0862 1.086 1.086 1.0938 1.0931 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 5 5 5 6 6 8 4 4 10 4 4 4 7 7 11 1 1 1 2 2 3 5 5 14 6 6 15 12 12 19 13 13 20 12 12 21 13 13 22 7 7 9 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 18 18 18 37 37 38 4 4 4 4 4 4 5 6 7 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 6 8 10 8 10 10 12 13 18 7 11 26 11 26 26 2 3 10 3 10 10 14 16 16 15 17 17 19 27 27 20 28 28 21 29 29 22 30 30 9 25 25 23 31 31 24 32 32 23 33 33 24 34 34 21 35 35 22 36 36 37 38 39 38 39 39 102.5923 114.0534 103.4159 115.4998 104.3916 115.3008 125.272 125.9785 118.6214 102.7931 118.1108 108.1913 109.4492 108.141 109.6241 108.0624 108.6799 112.3551 107.4012 109.8381 110.3511 119.7532 119.7248 120.522 119.7672 119.7413 120.4915 119.7424 121.1279 119.1193 119.7574 121.0277 119.2089 119.73 120.5283 119.7414 119.7436 120.4976 119.7585 126.8936 109.2313 123.8749 120.0024 120.0058 119.9914 120.0014 120.0004 119.9979 120.0031 119.9913 120.0056 120.0071 119.9863 120.0065 120.0 120.0021 119.9978 119.9989 120.0052 119.9959 109.366 109.7797 109.8613 108.5006 108.6314 110.668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 8 10 5 8 10 5 5 5 6 6 6 8 8 8 4 4 4 4 18 18 18 10 10 4 4 4 7 7 7 26 26 26 5 5 16 16 5 5 14 14 6 6 17 17 6 6 15 15 12 12 27 27 13 13 28 28 12 12 29 29 13 13 30 30 7 7 7 9 9 9 14 14 31 31 15 15 32 32 16 16 33 33 17 17 34 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 12 12 13 13 10 10 10 18 18 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 12 12 12 13 13 13 7 11 26 7 11 26 7 11 26 14 16 15 17 4 11 26 9 25 1 2 3 1 2 3 1 2 3 19 27 19 27 21 29 21 29 20 28 20 28 22 30 22 30 23 31 23 31 24 32 24 32 23 33 23 33 24 34 24 34 37 38 39 37 38 39 21 35 21 35 22 36 22 36 19 35 19 35 20 36 20 36 -71.6434 54.0023 179.9896 72.3781 -52.3202 -179.9985 -65.739 54.8189 -179.9876 -172.7525 -52.1946 72.9989 59.4472 -179.9949 -54.8014 -59.9881 120.0306 60.0053 -119.9844 -54.6405 179.0182 59.6448 -29.9967 150.1776 -57.0556 63.2603 -178.5159 60.001 -179.683 -61.4593 178.456 -61.2281 56.9957 -179.9627 -1.1448 0.0183 178.8363 179.9719 0.1533 -0.0092 -179.8278 -179.9672 0.9342 0.0224 -179.0762 179.9744 -0.2083 -0.0152 179.8021 -0.0184 179.7478 -178.8602 0.906 -0.0211 -179.8225 179.0939 -0.7075 0.0001 -179.9954 179.8202 -0.1754 0.0068 -179.9965 -179.8119 0.1849 -179.4844 -60.5481 61.3704 0.6836 119.6199 -118.4617 0.0095 179.9661 -179.7568 0.1999 0.0128 -179.9668 179.8142 -0.1654 -0.0003 -179.957 179.9953 0.0386 -0.0057 179.9739 179.9976 -0.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 234 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 39 39 39 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= 18915 NPrTT= 93228 LenC2= 16006 LenP2D= 47620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.16D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00059 0.00256 0.00420 0.00682 0.01093 0.01361 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02167 0.02167 0.02171 0.02178 0.02180 0.02187 0.02192 0.02203 0.02214 0.02222 0.02258 0.02774 0.04058 0.04560 0.05137 0.07089 0.07275 0.07541 0.08321 0.08858 0.09016 0.09988 0.11283 0.13190 0.15736 0.15874 0.15979 0.15994 0.15999 0.16000 0.16000 0.16000 0.16003 0.16005 0.16016 0.16096 0.16712 0.18212 0.18490 0.20129 0.20809 0.21971 0.21992 0.22023 0.22049 0.23396 0.23494 0.23580 0.24071 0.24723 0.24957 0.25245 0.25566 0.25854 0.26386 0.26819 0.27041 0.27970 0.29460 0.31587 0.33128 0.34010 0.34409 0.34476 0.34558 0.35236 0.35244 0.35261 0.35265 0.35269 0.35278 0.35279 0.35323 0.35343 0.35370 0.36407 0.37018 0.41447 0.42364 0.42379 0.42524 0.42633 0.42985 0.46439 0.46490 0.46515 0.46595 0.46801 0.46981 0.47182 0.48484 0.50519 0.51549 0.53600 0.70513 0.94305 RFO step: Lambda=-1.02310834D-08. 1 2 0.00090928 0.00000053 0.00000022 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 R39 R40 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 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.48518 3.50572 3.55210 3.26681 3.28865 3.00871 3.64410 2.70188 2.70360 2.74660 2.71838 2.34559 2.89433 2.09524 2.66973 2.66606 2.66958 2.66454 2.67217 2.06691 2.67061 2.06876 2.66775 2.06676 2.66938 2.06711 2.83837 2.67134 2.07031 2.67261 2.07003 2.67385 2.06996 2.67355 2.06999 2.06936 2.06940 2.07719 2.08825 2.08221 1.84816 2.03764 1.83099 2.03094 1.68299 1.99064 2.22039 2.16342 2.01822 1.84052 2.07985 1.80050 1.89546 1.93425 1.90990 1.92384 1.89069 1.97213 1.88389 1.91629 1.87416 2.15496 1.99820 2.12906 2.12802 2.02498 2.12896 2.06268 2.10518 2.11533 2.06622 2.09930 2.11765 2.07460 2.08144 2.12713 2.07312 2.08394 2.12610 2.12669 1.90499 2.25143 2.11055 2.07738 2.09524 2.10633 2.08073 2.09610 2.10065 2.08397 2.09856 2.10075 2.08485 2.09757 2.08878 2.09738 2.09702 2.09091 2.09633 2.09595 1.91774 1.89717 1.93213 1.90694 1.93157 1.87741 -1.76171 0.53063 2.75314 1.32499 -0.97114 -3.08138 -1.88278 0.25052 2.37018 2.50900 -1.64089 0.47877 0.36814 2.50144 -1.66208 -0.51031 2.67756 0.77519 -2.41866 -1.62025 2.41502 0.31655 -0.09444 3.03517 -1.16575 0.98972 3.03365 0.94003 3.09550 -1.14376 3.05355 -1.07417 0.96976 -3.09827 0.04396 -0.00633 3.13589 3.09461 -0.04205 -0.00147 -3.13813 3.09271 -0.04363 0.00648 -3.12987 -3.08508 0.05040 0.00423 3.13971 0.00806 -3.13927 -3.13418 0.00168 -0.01030 3.13960 3.12598 -0.00730 0.00771 -3.13784 -3.13895 -0.00131 -0.01127 3.13602 3.13659 0.00069 2.90257 -1.29465 0.76382 -0.25212 1.83385 -2.39088 -0.00203 3.13793 -3.13783 0.00213 0.00346 -3.13611 3.13667 -0.00290 -0.00602 3.13720 3.13956 -0.00041 0.00754 -3.13607 -3.13979 -0.00021 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 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0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00007 -0.00005 -0.00002 -0.00091 -0.00096 -0.00095 0.00006 0.00013 0.00014 -0.00006 -0.00012 -0.00012 0.00014 0.00007 0.00007 0.00003 -0.00003 -0.00003 0.00143 0.00127 -0.00083 -0.00083 0.00010 0.00018 0.00017 0.00001 0.00007 0.00007 0.00014 0.00006 0.00001 0.00007 -0.00001 0.00004 0.00010 0.00002 -0.00016 -0.00020 0.00001 -0.00003 0.00017 0.00015 0.00002 0.00000 0.00002 0.00007 0.00002 0.00007 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00006 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00101 0.00112 0.00110 0.00108 0.00119 0.00117 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 3.48503 3.50577 3.55225 3.26655 3.28870 3.00872 3.64413 2.70186 2.70364 2.74658 2.71844 2.34558 2.89434 2.09523 2.66973 2.66604 2.66958 2.66454 2.67217 2.06691 2.67062 2.06876 2.66776 2.06676 2.66937 2.06711 2.83837 2.67134 2.07031 2.67261 2.07003 2.67384 2.06996 2.67356 2.06999 2.06936 2.06940 2.07718 2.08824 2.08222 1.84794 2.03769 1.83109 2.03101 1.68307 1.99057 2.22059 2.16335 2.01822 1.84051 2.07979 1.80056 1.89544 1.93429 1.90989 1.92387 1.89070 1.97217 1.88384 1.91627 1.87412 2.15493 1.99822 2.12908 2.12810 2.02490 2.12896 2.06268 2.10518 2.11533 2.06622 2.09933 2.11763 2.07458 2.08146 2.12714 2.07313 2.08393 2.12611 2.12667 1.90496 2.25148 2.11054 2.07739 2.09524 2.10634 2.08072 2.09610 2.10066 2.08395 2.09856 2.10075 2.08485 2.09756 2.08878 2.09738 2.09702 2.09090 2.09633 2.09595 1.91774 1.89722 1.93208 1.90701 1.93152 1.87739 -1.76261 0.52966 2.75219 1.32505 -0.97101 -3.08124 -1.88283 0.25040 2.37006 2.50913 -1.64082 0.47885 0.36818 2.50141 -1.66211 -0.50888 2.67883 0.77435 -2.41949 -1.62016 2.41520 0.31673 -0.09443 3.03524 -1.16567 0.98986 3.03371 0.94003 3.09557 -1.14378 3.05359 -1.07406 0.96978 -3.09843 0.04376 -0.00632 3.13586 3.09478 -0.04190 -0.00145 -3.13813 3.09273 -0.04357 0.00650 -3.12980 -3.08511 0.05040 0.00421 3.13971 0.00803 -3.13929 -3.13416 0.00171 -0.01031 3.13960 3.12593 -0.00734 0.00767 -3.13786 -3.13897 -0.00131 -0.01126 3.13603 3.13658 0.00068 2.90358 -1.29353 0.76491 -0.25104 1.83503 -2.38971 -0.00202 3.13796 -3.13783 0.00214 0.00346 -3.13611 3.13666 -0.00291 -0.00600 3.13721 3.13956 -0.00041 0.00755 -3.13607 -3.13978 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003796 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.405111e-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 R39 R40 1 2 3 4 4 4 4 5 6 7 7 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 25 11 11 11 5 6 8 10 12 13 10 18 18 11 26 14 16 15 17 19 27 20 28 21 29 22 30 25 23 31 24 32 23 33 24 34 35 36 37 38 39 1.8443 1.8551 1.8797 1.7287 1.7403 1.5921 1.9284 1.4298 1.4307 1.4534 1.4385 1.2412 1.5316 1.1088 1.4128 1.4108 1.4127 1.41 1.4141 1.0938 1.4132 1.0947 1.4117 1.0937 1.4126 1.0939 1.502 1.4136 1.0956 1.4143 1.0954 1.4149 1.0954 1.4148 1.0954 1.0951 1.0951 1.0992 1.1051 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|-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 A66 5 5 5 6 6 8 4 4 10 4 4 4 7 7 11 1 1 1 2 2 3 5 5 14 6 6 15 12 12 19 13 13 20 12 12 21 13 13 22 7 7 9 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 18 18 18 37 37 38 4 4 4 4 4 4 5 6 7 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 6 8 10 8 10 10 12 13 18 7 11 26 11 26 26 2 3 10 3 10 10 14 16 16 15 17 17 19 27 27 20 28 28 21 29 29 22 30 30 9 25 25 23 31 31 24 32 32 23 33 33 24 34 34 21 35 35 22 36 36 37 38 39 38 39 39 105.8918 116.7484 104.9081 116.3641 96.4284 114.0555 127.2191 123.9548 115.6356 105.454 119.1665 103.1609 108.6017 110.8245 109.4291 110.2278 108.3284 112.9945 107.9387 109.7953 107.3817 123.4704 114.4884 121.9864 121.9266 116.0228 121.9803 118.1827 120.618 121.1993 118.3859 120.281 121.3324 118.866 119.2577 121.8757 118.7811 119.4012 121.8167 121.8503 109.148 128.9974 120.9257 119.0252 120.0483 120.6838 119.2168 120.0977 120.3583 119.4026 120.2387 120.3644 119.4531 120.1817 119.6784 120.171 120.1505 119.8 120.1109 120.0889 109.8781 108.7 110.7029 109.2598 110.6706 107.5674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 6 8 10 5 8 10 5 5 5 6 6 6 8 8 8 4 4 4 4 18 18 18 10 10 4 4 4 7 7 7 26 26 26 5 5 16 16 5 5 14 14 6 6 17 17 6 6 15 15 12 12 27 27 13 13 28 28 12 12 29 29 13 13 30 30 7 7 7 9 9 9 14 14 31 31 15 15 32 32 16 16 33 33 17 17 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 12 12 13 13 10 10 10 18 18 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 12 12 12 13 13 13 7 11 26 7 11 26 7 11 26 14 16 15 17 4 11 26 9 25 1 2 3 1 2 3 1 2 3 19 27 19 27 21 29 21 29 20 28 20 28 22 30 22 30 23 31 23 31 24 32 24 32 23 33 23 33 24 34 24 34 37 38 39 37 38 39 21 35 21 35 22 36 22 36 19 35 19 35 20 36 20 -100.9384 30.4028 157.7432 75.9165 -55.6422 -176.5501 -107.8752 14.3538 135.8015 143.755 -94.016 27.4317 21.0931 143.3221 -95.2302 -29.2388 153.4127 44.4148 -138.579 -92.8336 138.3704 18.1371 -5.4108 173.9025 -66.7923 56.707 173.8153 53.8596 177.3589 -65.5328 174.9554 -61.5453 55.563 -177.5178 2.5186 -0.3629 179.6735 177.308 -2.4091 -0.0842 -179.8013 177.1993 -2.5 0.3712 -179.3282 -176.7621 2.888 0.2423 179.8924 0.4615 -179.867 -179.5751 0.0963 -0.5903 179.8857 179.1057 -0.4183 0.4418 -179.7847 -179.8488 -0.0753 -0.6455 179.681 179.7132 0.0397 166.3052 -74.1778 43.7634 -14.4453 105.0717 -136.9871 -0.1162 179.7904 -179.7843 0.1223 0.1983 -179.686 179.7181 -0.1662 -0.3452 179.7482 179.8833 -0.0233 0.4323 -179.6834 -179.8966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 409.50096099999985 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175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74387 1.22396 0.97500 1.01030 1.09690 0.90014 1.80144 1.79623 1.78978 0.22690 0.22742 0.22831 0.91275 0.84546 0.75977 0.86337 0.74059 0.65625 0.74387 1.22396 0.97502 1.01043 1.09679 0.90140 1.79781 1.78630 1.80322 0.22725 0.22872 0.22677 0.86592 0.71401 0.93516 0.77316 0.56740 0.92399 0.74387 1.22397 0.97497 1.01040 1.09564 0.89954 1.78242 1.80219 1.80284 0.22906 0.22686 0.22682 0.66386 0.92235 0.93014 0.46666 0.89064 0.92048 0.74221 1.22735 0.95349 1.02628 1.03429 0.19625 1.83283 1.82940 1.83300 0.16424 0.16570 0.16445 0.60513 0.55775 0.59904 0.37812 0.29275 0.17126 1.13207 0.85962 0.91235 0.94062 1.12342 1.20398 1.20288 0.34927 0.40026 0.41472 1.13208 0.85962 0.91321 0.93597 1.04706 1.16580 1.31691 0.26981 0.40488 0.50663 1.13232 0.85931 0.94723 0.87822 1.20459 1.06782 1.18500 0.40902 0.20675 0.30099 1.13256 0.85907 0.95610 1.01907 1.19314 1.15323 1.03818 0.43841 0.41869 0.32543 1.13254 0.85909 0.98170 0.85173 1.00075 1.29476 1.08527 0.33594 0.39573 0.22421 1.17429 0.81403 0.72402 0.66093 0.87667 0.81415 0.93014 0.11179 0.04362 0.07646 1.17458 0.81373 0.69529 1.03103 0.80218 0.81805 0.86934 0.20611 0.20494 0.20491 1.17436 0.81399 0.77360 0.25871 0.76673 0.85840 0.94738 -0.02000 0.06658 -0.04881 1.17436 0.81400 0.77371 0.26172 0.74283 0.85893 0.96986 -0.05099 0.19212 -0.14424 1.17432 0.81404 0.75385 0.52633 0.91308 0.83783 0.89862 0.12517 0.13132 0.17435 1.17432 0.81406 0.75397 0.52827 0.94158 0.78506 0.92222 0.07380 0.22290 0.13230 1.17433 0.81405 0.75363 0.51859 0.89229 0.86123 0.89102 0.09982 0.19887 0.17359 1.17433 0.81406 0.75360 0.51753 0.92548 0.79119 0.92775 0.07049 0.22935 0.17121 1.17455 0.81391 0.81323 0.19774 0.74360 0.90637 0.82636 0.12551 0.04833 0.07078 1.17438 0.81411 0.75709 0.51504 0.88751 0.84507 0.89116 0.02716 0.18611 0.10952 1.17438 0.81412 0.75720 0.51400 0.92074 0.76474 0.93810 -0.01749 0.22816 0.10986 1.17438 0.81414 0.75752 0.50323 0.89299 0.83515 0.89667 0.08491 0.09756 0.13791 1.17438 0.81414 0.75744 0.50266 0.92400 0.77028 0.93084 0.02926 0.23143 0.06140 1.17437 0.81415 0.75536 0.52133 0.90889 0.84247 0.87704 0.16281 0.15179 0.04037 1.17437 0.81415 0.75537 0.52058 0.94559 0.77231 0.91048 0.14841 0.22566 -0.01781 1.17414 0.81430 0.72997 0.70285 0.94361 0.86009 0.96064 0.20830 0.13764 0.21694 0.50045 0.12408 0.51304 0.21114 0.51273 0.20608 0.51637 0.22668 0.51647 0.22742 0.51951 0.24365 0.51942 0.24357 0.51975 0.24609 0.51981 0.24635 0.52003 0.24466 0.52007 0.24502 0.50724 0.24374 0.50678 0.23777 0.50696 0.24409 -2.6330 0.9685 1.9554 3.4197 -156.4561 -166.7196 -177.4694 1.7640 -0.4013 -1.2508 10.4257 0.1621 -10.5877 1.7640 -0.4013 -1.2508 -238.3089 137.5702 -60.6997 -54.7750 51.2145 -26.5502 -119.2284 21.5963 -45.9833 5.8771 -6792.8832 -3295.0477 -2208.5195 337.0317 -286.4158 245.9385 64.5109 -192.7395 200.4109 -1614.5244 -1564.2320 -915.8879 65.6821 -136.0042 93.6987 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 0 409.50096099999985 AuxInfo=1/0/N:25,23,24,19,21,20,22,14,16,15,17,18,12,13,10,11,1,2,3,9,8,7,5,6,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(17,18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,25.4/rA:39ClClClP4OOOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;;s4s7;s1s2s3s10;s5;s6;s12;s13;s12;s13;s7s9;s14;s15;s16;s17;s19s21;s20s22;s18;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.034610 0.000000 3.019083 3.020408 0.000000 3.694945 3.501920 4.610655 0.000000 3.178062 3.278982 5.031079 1.728720 0.000000 4.855054 3.415207 5.060431 1.740280 2.768502 0.000000 3.065343 4.078115 3.099298 2.706436 3.716137 3.894021 0.000000 4.689677 5.059935 5.675613 1.592140 2.828589 2.832726 3.010802 0.000000 5.246509 5.205887 4.140425 3.668647 5.238380 4.041393 2.344013 3.643283 0.000000 2.820303 2.777039 2.756660 1.928376 2.902134 2.738370 1.453437 2.959146 2.736591 0.000000 1.844277 1.855149 1.879690 2.990532 3.159442 3.652143 2.424565 4.250755 4.013075 1.531615 0.000000 4.175545 4.545743 6.395237 2.832451 1.429772 3.774434 4.891421 3.388552 6.419984 4.271065 4.525133 0.000000 6.096522 4.534996 6.467019 2.802985 3.505570 1.430686 5.218608 3.474425 5.168378 4.148705 5.025589 4.069597 0.000000 5.052478 5.777471 7.286746 3.323374 2.503626 4.429250 5.247274 3.182863 6.651409 4.938838 5.476752 1.412762 4.558006 0.000000 6.908517 5.785773 7.473799 3.312074 4.116133 2.485996 5.708519 3.320529 5.509308 4.919891 6.007234 4.354496 1.412681 4.399431 0.000000 4.678323 4.792705 7.018240 4.008681 2.388912 4.633317 6.017613 4.768050 7.615560 5.250612 5.168932 1.410817 4.782208 2.469395 5.217023 0.000000 6.771860 4.685306 7.004115 3.944697 4.286800 2.409375 6.293020 4.835414 6.239247 5.052854 5.638198 4.785564 1.410014 5.480206 2.468549 5.136031 0.000000 4.484140 5.143247 3.864043 3.475793 4.846129 4.357206 1.438503 3.343687 1.241234 2.447631 3.630339 5.968653 5.571587 6.136899 5.880883 7.191043 6.719150 0.000000 6.185524 6.969228 8.607446 4.720335 3.765397 5.690061 6.619353 4.497628 8.036415 6.338789 6.784460 2.425370 5.601596 1.414052 5.298001 2.828379 6.376560 7.502422 0.000000 8.205514 6.922138 8.806517 4.683855 5.271081 3.756072 7.121419 4.634857 6.826530 6.309062 7.331448 5.266649 2.427164 5.219625 1.413228 5.918761 2.831727 7.258130 5.833496 0.000000 5.883773 6.186337 8.381509 5.223631 3.693828 5.853536 7.238339 5.721984 8.843884 6.582443 6.539863 2.430297 5.790873 2.840959 5.995724 1.411713 6.094228 8.377926 2.445620 6.470106 0.000000 8.096477 6.044065 8.415144 5.150544 5.411727 3.708168 7.594883 5.810869 7.420138 6.413623 7.037220 5.635179 2.429284 6.160128 2.838597 5.859848 1.412574 7.945571 6.830974 2.447573 6.573617 0.000000 6.548626 7.150811 9.097613 5.518062 4.233892 6.306090 7.502386 5.616650 9.033495 7.050670 7.246028 2.807976 6.149863 2.460170 6.033394 2.452361 6.656045 8.519141 1.413613 6.432190 1.414939 7.027209 0.000000 8.736354 7.038276 9.226141 5.454818 5.831788 4.235054 7.956323 5.732744 7.679697 6.951421 7.781089 5.846422 2.806691 6.046931 2.457091 6.217296 2.453046 8.184077 6.583798 1.414286 6.749211 1.414783 6.920933 0.000000 5.165564 6.425794 4.840908 4.583432 5.799544 5.695764 2.396398 4.073059 2.478522 3.739179 4.748795 6.742816 6.834043 6.681072 6.952978 8.015357 8.062966 1.502002 7.946688 8.297971 9.085164 9.239249 9.060995 9.347629 0.000000 3.792261 2.965679 2.872471 2.433433 3.665506 2.546718 2.118398 3.401962 2.270651 1.108753 2.169089 5.040358 3.936963 5.708244 4.783816 5.988593 4.751990 2.510418 7.112744 6.133094 7.338428 6.107616 7.829176 6.698973 3.986004 0.000000 5.118637 5.972119 7.114519 3.005766 2.770179 4.268778 4.707023 2.386299 5.946179 4.614772 5.407798 2.183166 4.487353 1.093761 4.155889 3.457384 5.618288 5.416034 2.190484 5.094103 3.934665 6.341703 3.455912 6.118420 5.851602 5.346425 0.000000 6.708988 6.036214 7.357696 3.033023 4.055039 2.734937 5.201016 2.552388 4.993321 4.671839 5.918752 4.283545 2.180311 4.067358 1.094739 5.367557 3.455070 5.262826 5.031338 2.191957 6.127348 3.933183 5.985959 3.455551 6.179713 4.631520 3.572887 0.000000 4.428524 4.138134 6.599009 4.206762 2.562033 4.611916 6.097162 5.263538 7.696703 5.161698 4.820719 2.166745 4.862262 3.448043 5.563227 1.093684 4.995636 7.332371 3.921708 6.286480 2.195393 5.806059 3.454677 6.401517 8.273845 5.837315 4.343233 5.847517 0.000000 6.441332 4.001511 6.478923 4.141344 4.337503 2.596703 6.262236 5.303760 6.316828 4.899720 5.223975 5.012456 2.167729 5.930821 3.448490 5.212757 1.093867 6.791533 6.878058 3.925277 6.282628 2.195711 7.040294 3.455049 8.205477 4.559954 6.145228 4.341565 4.846232 0.000000 6.991102 7.922232 9.378932 5.381659 4.662956 6.393598 7.142889 4.850777 8.449037 7.023569 7.601099 3.417773 6.241396 2.168664 5.716709 3.923937 7.104832 7.893724 1.095561 6.158672 3.439839 7.465096 2.179338 7.032506 8.183698 7.781901 2.512298 5.313984 5.017214 7.706639 0.000000 8.939558 7.889728 9.635904 5.356389 5.976114 4.648658 7.699671 5.002911 7.337480 7.042996 8.156273 5.822632 3.420077 5.518976 2.169887 6.532959 3.927137 7.737049 5.980161 1.095412 6.927780 3.441484 6.674074 2.180351 8.637400 6.907127 5.297764 2.517279 7.032428 5.020646 6.113203 0.000000 6.510181 6.664616 9.005745 6.151200 4.558256 6.648402 8.139161 6.764437 9.776653 7.409373 7.207868 3.422739 6.538893 3.936327 6.831026 2.170515 6.647006 9.327375 3.440740 7.199094 1.095377 7.039732 2.182422 7.303756 10.070883 8.143740 5.030014 7.068103 2.527161 6.739504 4.348814 7.687232 0.000000 8.759318 6.480533 8.992017 6.068955 6.193538 4.579093 8.464693 6.844383 8.298553 7.207894 7.680629 6.404196 3.422246 7.032013 3.933984 6.435264 2.171848 8.855881 7.627353 3.441958 7.096079 1.095393 7.663909 2.181684 10.194506 6.866359 7.307171 5.028540 6.252825 2.527999 8.304532 4.349426 7.417424 0.000000 7.555679 8.203556 10.167232 6.592792 5.328589 7.347799 8.554229 6.605784 10.080622 8.139837 8.323026 3.903034 7.097966 3.450251 6.889735 3.444052 7.544661 9.552545 2.180239 7.138264 2.181214 7.779933 1.095059 7.583976 10.032510 8.919879 4.359917 6.849271 4.363451 7.960746 2.512552 7.276919 2.516594 8.361869 0.000000 9.791605 8.069504 10.309703 6.524645 6.837968 5.329896 9.035880 6.726585 8.708417 8.045683 8.864987 6.732619 3.901769 6.855482 3.447527 7.006308 3.444384 9.234177 7.231019 2.180218 7.383453 2.180428 7.490304 1.095079 10.368994 7.785274 6.960948 4.360628 7.212488 4.363130 7.604184 2.512985 7.858224 2.514496 8.035780 0.000000 6.183247 7.233167 5.484154 5.430302 6.772533 6.350650 3.340059 4.848658 2.669575 4.568573 5.614535 7.731279 7.430187 7.630886 7.487014 9.024397 8.650228 2.141729 8.889129 8.782663 10.098170 9.782716 10.043885 9.846870 1.099201 4.600385 6.751453 6.697994 9.278695 8.815739 9.072998 9.071123 11.095278 10.736518 11.007731 10.840612 0.000000 5.368311 6.790878 5.588515 4.447992 5.599197 5.716987 2.754427 3.606731 3.083360 4.058138 5.164657 6.345030 6.722892 6.070947 6.653123 7.675900 8.036178 2.131071 7.253110 7.952801 8.627523 9.131755 8.448649 9.099994 1.105056 4.446254 5.158742 5.774264 8.073759 8.300771 7.376609 8.185001 9.654079 10.137744 9.368908 10.087251 1.797420 0.000000 4.801975 6.458496 4.560408 5.042380 6.013850 6.276550 2.543907 4.716703 3.254206 3.972426 4.658253 6.961144 7.505156 6.978296 7.734512 8.149488 8.681901 2.154124 8.213478 9.110377 9.217253 9.920365 9.251904 10.115198 1.101856 4.377984 6.238172 7.003094 8.354842 8.728660 8.491976 9.497725 10.158675 10.843565 10.214999 11.159286 1.810358 1.780521 0.000000 0.2027117 0.1260753 0.1094129 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= 291 291 292 293 293 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 18915 NPrTT= 93228 LenC2= 15477 LenP2D= 45030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.40D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 290 290 290 290 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2713.28040556776 -2710.47011177246 2.810293795300 -2712.82449342024 -2.354381647779 -2713.86372721251 -1.039233792269 -2713.89091040225 -0.027183189740 -2713.95376502675 -0.062854624499 -2713.95639249534 -0.002627468591 -2713.95693100808 -0.000538512746 -2713.95727355096 -0.000342542872 -2713.95732632354 -0.000052772580 -2713.95735791080 -0.000031587262 -2713.95786413983 -0.000506229027 -2713.95786465854 -0.000000518710 -2713.95786586111 -0.000001202578 -2713.95786666151 -0.000000800396 -2713.95786672844 -0.000000066925 -2713.95786673772 -0.000000009280 -2713.95786673841 -0.000000000698 -2713.95786673864 -0.000000000227 -2713.95786673861 0.000000000034 -2713.95786674 20 2.706781480635e+03 -1.268567646874e+04 4.127245681073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236343. IVT= 311268 IEndB= 311268 NGot= 4160749568 MDV= 2998553186 LenX= 2998553186 LenY= 2998456645 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03590037e+00 3.81051054e-01 7.69312070e-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 39 17 17 17 15 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002905072 0.017917225 0.025675790 -0.011625911 -0.028097125 -0.001081139 0.033108779 -0.003601624 -0.001420522 0.001175201 -0.021811175 0.012413849 0.018766217 0.018845643 0.043598042 0.005059050 -0.047738642 0.013765190 0.006223846 -0.012177900 0.044317983 -0.018771995 0.035055326 -0.075413299 0.010830892 -0.022201598 -0.025108067 0.025296056 -0.015608693 0.005250328 -0.005521843 0.008492763 -0.013311962 -0.020785626 0.013410036 0.000106696 -0.025013671 -0.001258304 -0.006544682 0.003450747 0.012533771 -0.013838212 0.001700683 0.001599789 -0.018381155 0.001985321 -0.009004676 0.014987763 0.003095127 -0.005671178 0.016049382 0.014965637 0.047176309 -0.022674412 -0.002874525 0.005374103 -0.004389141 -0.003608691 0.000841517 -0.006593560 -0.003711884 -0.000574204 0.006725573 -0.004378738 -0.003098318 0.005584988 -0.013069162 0.006738167 0.000865188 -0.014577119 -0.000326017 -0.002205882 0.002343266 0.005031586 -0.004813593 -0.002651554 -0.008431153 -0.003651907 0.004987797 -0.001836047 -0.004593292 0.006036846 0.002256554 -0.002644090 0.003876108 -0.004331457 0.002576759 0.004547916 -0.000495544 0.004430325 -0.001055635 0.003931194 -0.004756834 -0.001513561 0.001209602 -0.005832054 -0.003018162 -0.001648113 0.005177333 -0.003004953 -0.001598557 0.005178043 -0.005779581 0.002994840 0.000629132 -0.006485043 -0.000309215 -0.000823726 0.000672824 0.001028809 -0.004173131 -0.001820057 0.002177189 0.007601550 0.004050470 0.003205119 0.007316747 0.075413299 0.015349165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2714.04128519302 -2714.04131670339 -0.000031510370 -2714.04131599861 0.000000704779 -2714.04131692717 -0.000000928558 -2714.04131694696 -0.000000019792 -2714.04131697831 -0.000000031348 -2714.04131697967 -0.000000001355 -2714.04131697971 -0.000000000045 -2714.04131697972 -0.000000000006 -2714.04131698 9 2.704355982664e+03 -1.233974053919e+04 3.956110773236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236343. IVT= 311268 IEndB= 311268 NGot= 4160749568 MDV= 2998553186 LenX= 2998553186 LenY= 2998456645 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735699 -100.732031 -100.730566 -76.522644 -18.839950 -18.819988 -18.817714 -18.792851 -18.769223 -10.098600 -10.059224 -10.028536 -9.981725 -9.980053 -9.923934 -9.918313 -9.917620 -9.917227 -9.916949 -9.916311 -9.915443 -9.915366 -9.913833 -9.913509 -9.911986 -9.214417 -9.210727 -9.209163 -7.041241 -7.037695 -7.035909 -7.025982 -7.025844 -7.022157 -7.022109 -7.020827 -7.020700 -6.492485 -4.709777 -4.709058 -4.706869 -1.042348 -0.996514 -0.970208 -0.966371 -0.903639 -0.871756 -0.786134 -0.782638 -0.776353 -0.771265 -0.740286 -0.700397 -0.688034 -0.686799 -0.681234 -0.679737 -0.617793 -0.579601 -0.571576 -0.562735 -0.557242 -0.545074 -0.523995 -0.500156 -0.484853 -0.476204 -0.460958 -0.455190 -0.451179 -0.433233 -0.430087 -0.428738 -0.425236 -0.421479 -0.411256 -0.403510 -0.398961 -0.396328 -0.386317 -0.385364 -0.380521 -0.374655 -0.368144 -0.352004 -0.344933 -0.340670 -0.334153 -0.326145 -0.325461 -0.320645 -0.315704 -0.314182 -0.308320 -0.305539 -0.303822 -0.295403 -0.293243 -0.286141 -0.281991 -0.272946 -0.262557 -0.259341 -0.256721 -0.237087 -0.234976 -0.226546 -0.213370 -0.102424 -0.089847 -0.069156 -0.066541 -0.053628 -0.047834 -0.045132 -0.037743 -0.036287 -0.016385 0.005625 0.026367 0.071972 0.081757 0.086478 0.094391 0.095071 0.103517 0.105504 0.126098 0.127295 0.129451 0.134226 0.135192 0.137958 0.143576 0.148073 0.148779 0.151339 0.153215 0.162082 0.169212 0.171850 0.178398 0.207784 0.212692 0.215463 0.224686 0.234012 0.238441 0.242403 0.253477 0.258378 0.263805 0.264531 0.268572 0.279302 0.281814 0.287351 0.298395 0.306468 0.312467 0.316529 0.318790 0.330732 0.338743 0.340970 0.342755 0.349169 0.351401 0.357008 0.358178 0.362081 0.367842 0.370773 0.374843 0.382825 0.384163 0.393546 0.397082 0.399355 0.402788 0.413020 0.418670 0.420543 0.430883 0.433243 0.438343 0.449951 0.460020 0.470451 0.474817 0.478247 0.499013 0.507163 0.525257 0.538175 0.550952 0.551688 0.556357 0.570120 0.583669 0.596726 0.601105 0.606380 0.607891 0.613660 0.617408 0.629151 0.631973 0.640714 0.649100 0.653370 0.674442 0.678359 0.680641 0.686344 0.696502 0.700879 0.712344 0.721934 0.727543 0.750539 0.759715 0.786125 0.795813 0.812349 0.820420 0.837270 0.854968 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0.75298 0.54477 0.86024 0.87508 0.88688 0.12980 0.18918 0.14829 1.17438 0.81411 0.75354 0.54364 0.89387 0.85696 0.86946 0.10717 0.15785 0.20090 1.17476 0.81397 0.82140 0.21859 0.75150 0.88981 0.76205 0.10361 0.04454 0.07397 1.17443 0.81415 0.75718 0.52652 0.85064 0.85560 0.89356 0.07675 0.17087 0.07948 1.17443 0.81415 0.75753 0.52401 0.88424 0.85409 0.86155 0.04810 0.09915 0.17842 1.17443 0.81418 0.75780 0.51576 0.85634 0.84160 0.90293 0.11338 0.07161 0.14410 1.17443 0.81418 0.75791 0.51531 0.88393 0.86638 0.85026 0.04618 0.17883 0.10279 1.17441 0.81420 0.75478 0.52855 0.87371 0.85569 0.87754 0.18168 0.15142 0.03588 1.17441 0.81420 0.75526 0.52965 0.90808 0.85019 0.84726 0.16519 0.09749 0.10316 1.17415 0.81434 0.72770 0.72014 0.92442 0.88516 0.94507 0.19340 0.16270 0.20094 0.48920 0.13131 0.50655 0.19768 0.50736 0.20565 0.51075 0.22951 0.51094 0.23248 0.51518 0.25460 0.51504 0.25316 0.51534 0.25234 0.51528 0.25234 0.51535 0.25360 0.51529 0.25296 0.50397 0.24670 0.49850 0.22941 0.50219 0.23996 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 39 Cl Cl Cl P O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.151310 0.140649 0.113806 1.239269 -0.534002 -0.528330 -0.228787 -0.585190 -0.211496 -0.230987 -0.644083 0.387641 0.373815 -0.337438 -0.333829 -0.375709 -0.371878 0.345803 -0.199182 -0.195663 -0.192124 -0.190193 -0.247848 -0.244900 -0.748026 0.379500 0.295762 0.286991 0.259744 0.256582 0.230220 0.231796 0.232317 0.232385 0.231049 0.231749 0.249334 0.272097 0.257846 0.00000 -7.35538618e-01 4.73232349e-01 6.19846896e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8696 1.2028 0.1575 2.2286 -152.8078 -165.2042 -171.8333 7.7179 -5.3651 -7.1765 10.4740 -1.9225 -8.5515 7.7179 -5.3651 -7.1765 -159.6986 -33.4330 -168.0733 -91.6975 24.4365 -95.1471 -91.5163 7.8353 -55.2523 -32.1015 -7388.6276 -3301.4350 -3344.5390 214.8368 -390.3876 36.0422 -527.4906 -346.5715 -463.1281 -1621.7975 -1730.6791 -1159.7473 -150.1441 -141.6941 48.8169 0 -2714.041317 7.118E-9 8.473E-6 7.7871269,-1.4292968,-6.3578301,5.7380469,-3.9888231,-5.3355431 C01 [X(C16H14Cl3O5P1)] -0.7355386 0.4732323 0.0619847 @ 0.000000523 0.000003321 -0.000002521 0.000003437 0.000001935 -0.000001621 -0.000001976 0.000006990 -0.000003967 0.000012625 -0.000020319 -0.000002278 0.000002018 -0.000017721 -0.000012100 -0.000006786 0.000011071 0.000043788 -0.000011051 -0.000005836 0.000024532 -0.000001887 0.000014232 -0.000004548 -0.000001327 0.000009605 0.000002234 0.000002634 0.000023632 -0.000025511 0.000005726 -0.000006034 0.000006805 -0.000011189 0.000013523 0.000006178 -0.000001839 0.000004036 -0.000026403 -0.000001250 -0.000010469 0.000000241 0.000000610 0.000001569 0.000009283 0.000004376 -0.000004237 0.000002296 0.000004969 -0.000009134 -0.000001804 0.000008374 0.000002612 -0.000025866 -0.000002440 -0.000001295 -0.000000678 -0.000001715 -0.000004347 0.000001374 -0.000003681 -0.000001764 -0.000000116 0.000007385 -0.000003129 0.000003880 -0.000001600 -0.000004123 0.000002873 0.000002266 0.000000095 -0.000003064 -0.000006598 0.000002441 0.000001099 0.000003149 0.000000678 0.000002382 -0.000000748 -0.000000666 0.000001491 -0.000001495 -0.000000595 -0.000002322 0.000000869 -0.000001320 0.000001175 0.000004967 -0.000000222 -0.000000874 -0.000004392 -0.000002918 0.000002636 -0.000000020 -0.000002685 0.000001284 -0.000000528 -0.000004608 0.000002150 0.000003898 -0.000003223 -0.000000524 -0.000003075 -0.000005155 0.000003022 0.000002258 -0.000004501 0.000001389 -0.000001726 0.000007301 -0.000002428 -0.000002743 0.000005108 -0.000001370 -0.000002018 0.000006151 -0.000002115 409.50096099999985 AuxInfo=1/0/N:25,23,24,19,21,20,22,14,16,15,17,18,12,13,10,11,1,2,3,9,8,7,5,6,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(17,18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,25.4/rA:39ClClClP4OOOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;;s4s7;s1s2s3s10;s5;s6;s12;s13;s12;s13;s7s9;s14;s15;s16;s17;s19s21;s20s22;s18;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000053051 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H14Cl3O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 409.50096099999985 0 1 AuxInfo=1/0/N:25,23,24,19,21,20,22,14,16,15,17,18,12,13,10,11,1,2,3,9,8,7,5,6,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(17,18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,25.4/rA:39ClClClP4OOOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;;s4s7;s1s2s3s10;s5;s6;s12;s13;s12;s13;s7s9;s14;s15;s16;s17;s19s21;s20s22;s18;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19610.inp" -scrdir="/scratch/" chk=000053051-Freq.chk nprocshared=8 mem=31GB #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 000053051 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 35 35 35 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 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 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 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000344 0.000078 0.085325 0.027502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.870868e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2965.2324124058 310 704 310 108 108 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 39 39 39 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 0 409.50096099999985 AuxInfo=1/0/N:25,23,24,19,21,20,22,14,16,15,17,18,12,13,10,11,1,2,3,9,8,7,5,6,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(17,18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,25.4/rA:39ClClClP4OOOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;;s4s7;s1s2s3s10;s5;s6;s12;s13;s12;s13;s7s9;s14;s15;s16;s17;s19s21;s20s22;s18;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.034611 0.000000 3.019083 3.020408 0.000000 3.694946 3.501921 4.610656 0.000000 3.178063 3.278982 5.031079 1.728719 0.000000 4.855054 3.415207 5.060431 1.740279 2.768502 0.000000 3.065343 4.078116 3.099298 2.706436 3.716138 3.894021 0.000000 4.689677 5.059936 5.675613 1.592141 2.828589 2.832726 3.010803 0.000000 5.246509 5.205887 4.140425 3.668647 5.238379 4.041392 2.344012 3.643283 0.000000 2.820303 2.777039 2.756660 1.928377 2.902134 2.738370 1.453437 2.959146 2.736591 0.000000 1.844277 1.855149 1.879690 2.990532 3.159441 3.652143 2.424566 4.250756 4.013075 1.531614 0.000000 4.175545 4.545744 6.395238 2.832451 1.429772 3.774434 4.891422 3.388552 6.419984 4.271065 4.525134 0.000000 6.096523 4.534997 6.467019 2.802985 3.505570 1.430686 5.218608 3.474425 5.168377 4.148705 5.025589 4.069597 0.000000 5.052479 5.777472 7.286746 3.323374 2.503626 4.429250 5.247275 3.182863 6.651409 4.938838 5.476752 1.412761 4.558006 0.000000 6.908517 5.785774 7.473800 3.312073 4.116133 2.485996 5.708519 3.320529 5.509307 4.919891 6.007234 4.354495 1.412680 4.399431 0.000000 4.678322 4.792705 7.018240 4.008680 2.388911 4.633316 6.017613 4.768050 7.615559 5.250611 5.168932 1.410817 4.782208 2.469395 5.217022 0.000000 6.771860 4.685306 7.004115 3.944697 4.286799 2.409375 6.293020 4.835414 6.239246 5.052854 5.638197 4.785563 1.410014 5.480206 2.468549 5.136030 0.000000 4.484140 5.143247 3.864043 3.475793 4.846129 4.357205 1.438502 3.343687 1.241234 2.447630 3.630339 5.968652 5.571586 6.136899 5.880882 7.191042 6.719149 0.000000 6.185525 6.969229 8.607447 4.720336 3.765398 5.690061 6.619354 4.497628 8.036415 6.338789 6.784460 2.425370 5.601596 1.414052 5.298001 2.828380 6.376560 7.502422 0.000000 8.205513 6.922138 8.806517 4.683855 5.271081 3.756072 7.121419 4.634857 6.826529 6.309062 7.331447 5.266648 2.427163 5.219624 1.413228 5.918760 2.831727 7.258129 5.833496 0.000000 5.883772 6.186337 8.381509 5.223631 3.693828 5.853535 7.238339 5.721984 8.843883 6.582442 6.539862 2.430297 5.790872 2.840959 5.995723 1.411713 6.094228 8.377925 2.445620 6.470105 0.000000 8.096477 6.044065 8.415145 5.150544 5.411727 3.708168 7.594884 5.810870 7.420138 6.413624 7.037220 5.635179 2.429285 6.160128 2.838597 5.859848 1.412575 7.945570 6.830974 2.447574 6.573617 0.000000 6.548626 7.150811 9.097613 5.518062 4.233892 6.306089 7.502387 5.616650 9.033494 7.050670 7.246028 2.807975 6.149862 2.460170 6.033394 2.452361 6.656044 8.519140 1.413613 6.432190 1.414939 7.027209 0.000000 8.736354 7.038276 9.226142 5.454818 5.831788 4.235054 7.956324 5.732744 7.679697 6.951422 7.781088 5.846422 2.806691 6.046931 2.457091 6.217296 2.453047 8.184076 6.583798 1.414286 6.749210 1.414783 6.920932 0.000000 5.165565 6.425795 4.840909 4.583432 5.799543 5.695763 2.396398 4.073059 2.478522 3.739180 4.748796 6.742816 6.834042 6.681071 6.952978 8.015356 8.062966 1.502003 7.946688 8.297970 9.085164 9.239249 9.060995 9.347628 0.000000 3.792261 2.965679 2.872471 2.433434 3.665506 2.546718 2.118398 3.401963 2.270651 1.108754 2.169089 5.040358 3.936963 5.708244 4.783815 5.988593 4.751990 2.510417 7.112745 6.133093 7.338428 6.107616 7.829176 6.698974 3.986004 0.000000 5.118637 5.972119 7.114520 3.005766 2.770179 4.268778 4.707024 2.386299 5.946179 4.614772 5.407798 2.183165 4.487353 1.093761 4.155889 3.457384 5.618288 5.416034 2.190484 5.094103 3.934664 6.341703 3.455912 6.118419 5.851602 5.346425 0.000000 6.708988 6.036215 7.357697 3.033023 4.055039 2.734938 5.201017 2.552388 4.993320 4.671839 5.918752 4.283545 2.180311 4.067358 1.094740 5.367557 3.455070 5.262825 5.031338 2.191957 6.127348 3.933184 5.985959 3.455551 6.179713 4.631520 3.572887 0.000000 4.428524 4.138134 6.599009 4.206762 2.562033 4.611915 6.097163 5.263538 7.696702 5.161698 4.820719 2.166745 4.862262 3.448043 5.563227 1.093684 4.995635 7.332370 3.921708 6.286480 2.195393 5.806059 3.454676 6.401517 8.273845 5.837315 4.343232 5.847517 0.000000 6.441332 4.001511 6.478923 4.141344 4.337502 2.596703 6.262236 5.303760 6.316828 4.899720 5.223974 5.012456 2.167729 5.930821 3.448489 5.212756 1.093867 6.791532 6.878058 3.925277 6.282628 2.195711 7.040293 3.455049 8.205477 4.559953 6.145228 4.341565 4.846232 0.000000 6.991102 7.922232 9.378932 5.381659 4.662956 6.393597 7.142890 4.850776 8.449036 7.023569 7.601099 3.417772 6.241395 2.168664 5.716709 3.923937 7.104832 7.893723 1.095560 6.158671 3.439839 7.465096 2.179339 7.032505 8.183698 7.781901 2.512298 5.313983 5.017214 7.706638 0.000000 8.939559 7.889729 9.635905 5.356389 5.976114 4.648659 7.699672 5.002911 7.337479 7.042996 8.156273 5.822632 3.420077 5.518976 2.169887 6.532959 3.927137 7.737048 5.980161 1.095412 6.927780 3.441484 6.674074 2.180351 8.637400 6.907127 5.297764 2.517279 7.032428 5.020645 6.113203 0.000000 6.510181 6.664616 9.005745 6.151200 4.558256 6.648402 8.139161 6.764437 9.776653 7.409373 7.207868 3.422739 6.538893 3.936327 6.831026 2.170515 6.647006 9.327375 3.440740 7.199093 1.095377 7.039731 2.182422 7.303756 10.070883 8.143740 5.030013 7.068104 2.527161 6.739504 4.348814 7.687232 0.000000 8.759319 6.480534 8.992017 6.068956 6.193538 4.579094 8.464694 6.844384 8.298553 7.207895 7.680629 6.404196 3.422247 7.032013 3.933984 6.435264 2.171849 8.855881 7.627354 3.441958 7.096079 1.095393 7.663909 2.181684 10.194506 6.866360 7.307171 5.028541 6.252825 2.527999 8.304532 4.349426 7.417424 0.000000 7.555679 8.203556 10.167232 6.592792 5.328589 7.347799 8.554230 6.605784 10.080621 8.139836 8.323026 3.903033 7.097966 3.450251 6.889735 3.444052 7.544661 9.552545 2.180238 7.138265 2.181214 7.779933 1.095059 7.583976 10.032510 8.919879 4.359916 6.849271 4.363451 7.960746 2.512552 7.276919 2.516594 8.361869 0.000000 9.791605 8.069504 10.309704 6.524644 6.837968 5.329896 9.035880 6.726586 8.708416 8.045683 8.864987 6.732619 3.901770 6.855482 3.447527 7.006308 3.444385 9.234177 7.231019 2.180218 7.383453 2.180429 7.490304 1.095079 10.368994 7.785274 6.960948 4.360629 7.212488 4.363130 7.604183 2.512985 7.858224 2.514496 8.035781 0.000000 6.183247 7.233167 5.484154 5.430303 6.772533 6.350650 3.340059 4.848658 2.669576 4.568573 5.614536 7.731279 7.430187 7.630886 7.487014 9.024396 8.650228 2.141729 8.889130 8.782663 10.098170 9.782717 10.043885 9.846870 1.099200 4.600385 6.751454 6.697994 9.278695 8.815739 9.072998 9.071123 11.095278 10.736519 11.007731 10.840612 0.000000 5.368311 6.790878 5.588516 4.447992 5.599197 5.716987 2.754428 3.606732 3.083359 4.058137 5.164657 6.345031 6.722892 6.070947 6.653123 7.675900 8.036178 2.131071 7.253111 7.952801 8.627523 9.131755 8.448649 9.099994 1.105055 4.446254 5.158743 5.774264 8.073759 8.300771 7.376610 8.185001 9.654080 10.137744 9.368909 10.087251 1.797420 0.000000 4.801975 6.458496 4.560408 5.042381 6.013850 6.276550 2.543907 4.716703 3.254206 3.972426 4.658254 6.961145 7.505156 6.978296 7.734512 8.149488 8.681901 2.154124 8.213478 9.110377 9.217253 9.920366 9.251904 10.115198 1.101857 4.377984 6.238173 7.003094 8.354842 8.728660 8.491976 9.497725 10.158675 10.843566 10.214999 11.159286 1.810357 1.780520 0.000000 C16H14Cl3O5P 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 0 409.50096099999985 AuxInfo=1/0/N:25,23,24,19,21,20,22,14,16,15,17,18,12,13,10,11,1,2,3,9,8,7,5,6,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(17,18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,25.4/rA:39ClClClP4OOOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;;s4s7;s1s2s3s10;s5;s6;s12;s13;s12;s13;s7s9;s14;s15;s16;s17;s19s21;s20s22;s18;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2027117 0.1260753 0.1094129 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= 18915 NPrTT= 93228 LenC2= 15477 LenP2D= 45030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.40D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 288 289 289 290 290 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2713.39651174986 -2710.59884329868 2.797668451180 -2712.80923133319 -2.210388034510 -2713.93395265568 -1.124721322497 -2713.93207584726 0.001876808425 -2713.98952206166 -0.057446214398 -2714.03764337580 -0.048121314141 -2714.04102639245 -0.003383016655 -2714.04116478074 -0.000138388285 -2714.04124683109 -0.000082050349 -2714.04124953659 -0.000002705500 -2714.04129607595 -0.000046539365 -2714.04129543389 0.000000642067 -2714.04129643115 -0.000000997263 -2714.04129719210 -0.000000760956 -2714.04129734642 -0.000000154319 -2714.04129735349 -0.000000007068 -2714.04129735435 -0.000000000859 -2714.04129735438 -0.000000000029 -2714.04129735437 0.000000000009 -2714.04129735 20 2.704356288483e+03 -1.233974165945e+04 3.956111661204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1177236847. IVT= 311772 IEndB= 311772 NGot= 4160749568 MDV= 2998552682 LenX= 2998552682 LenY= 2998456141 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= 48205 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1176936962. 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 4.61D+02 7.56D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.68D+02 2.25D+00. 117 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 9.50D-01 1.06D-01. 117 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.29D-03 3.50D-03. 102 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 4.70D-07 4.89D-05. 19 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 3.34D-11 6.83D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 9.78D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 592 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.572 11.139 213.892 -9.076 4.013 230.216 464.966 26.107 375.534 -2.202 9.572 499.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3777.400S 2017-05-18T02:15:37.000+02:00 -100.73569 -100.73201 -100.73056 -76.52264 -18.83994 -18.81997 -18.81770 -18.79286 -18.76924 -10.09859 -10.05922 -10.02853 -9.98172 -9.98005 -9.92394 -9.91830 -9.91761 -9.91722 -9.91695 -9.91631 -9.91545 -9.91535 -9.91383 -9.91350 -9.91199 -9.21441 -9.21071 -9.20916 -7.04123 -7.03768 -7.03590 -7.02597 -7.02583 -7.02213 -7.02209 -7.02082 -7.02070 -6.49248 -4.70977 -4.70905 -4.70686 -1.04235 -0.99650 -0.97021 -0.96636 -0.90364 -0.87175 -0.78613 -0.78264 -0.77634 -0.77126 -0.74029 -0.70040 -0.68803 -0.68679 -0.68123 -0.67973 -0.61779 -0.57960 -0.57157 -0.56273 -0.55724 -0.54507 -0.52399 -0.50015 -0.48485 -0.47620 -0.46095 -0.45519 -0.45117 -0.43323 -0.43009 -0.42874 -0.42524 -0.42147 -0.41126 -0.40351 -0.39896 -0.39633 -0.38632 -0.38536 -0.38052 -0.37465 -0.36814 -0.35201 -0.34493 -0.34067 -0.33415 -0.32614 -0.32546 -0.32064 -0.31570 -0.31418 -0.30831 -0.30554 -0.30381 -0.29540 -0.29325 -0.28613 -0.28199 -0.27293 -0.26257 -0.25935 -0.25673 -0.23708 -0.23497 -0.22654 -0.21337 -0.10242 -0.08985 -0.06916 -0.06655 -0.05363 -0.04782 -0.04513 -0.03774 -0.03629 -0.01640 0.00563 0.02631 0.07197 0.08175 0.08649 0.09440 0.09507 0.10352 0.10551 0.12609 0.12730 0.12945 0.13423 0.13520 0.13796 0.14357 0.14808 0.14878 0.15134 0.15322 0.16209 0.16921 0.17185 0.17841 0.20780 0.21269 0.21548 0.22468 0.23401 0.23845 0.24244 0.25348 0.25839 0.26380 0.26454 0.26858 0.27930 0.28183 0.28738 0.29842 0.30650 0.31250 0.31658 0.31879 0.33071 0.33879 0.34099 0.34278 0.34917 0.35143 0.35702 0.35818 0.36209 0.36785 0.37078 0.37486 0.38281 0.38419 0.39354 0.39710 0.39936 0.40279 0.41304 0.41867 0.42055 0.43089 0.43323 0.43833 0.44998 0.46005 0.47046 0.47482 0.47825 0.49904 0.50713 0.52530 0.53813 0.55096 0.55169 0.55631 0.57012 0.58368 0.59670 0.60108 0.60637 0.60789 0.61366 0.61740 0.62914 0.63200 0.64073 0.64910 0.65335 0.67445 0.67832 0.68063 0.68629 0.69645 0.70089 0.71231 0.72194 0.72754 0.75056 0.75965 0.78613 0.79580 0.81235 0.82036 0.83722 0.85495 0.86820 0.87432 0.88562 0.88940 0.90143 0.90923 0.91422 0.92025 0.92428 0.93525 0.94900 0.95586 0.97049 0.97691 0.99031 1.01662 1.02426 1.02844 1.03351 1.06184 1.07301 1.09441 1.10421 1.11214 1.14583 1.16360 1.18142 1.20372 1.22842 1.25006 1.26981 1.27779 1.30518 1.34668 1.46775 1.47647 1.50956 1.61314 1.66226 1.71391 1.76842 4.70284 4.73068 4.78334 5.84740 5.85086 5.86433 5.87601 5.88766 5.89311 5.89564 5.90190 5.90859 6.27976 8.57950 8.70589 8.72407 22.25776 22.26320 22.33803 22.39900 22.50877 22.51599 22.53866 22.54284 22.55246 22.59273 22.61817 22.62060 22.65553 22.66069 22.75814 22.76069 41.46066 41.47836 41.48923 41.52568 41.54323 166.64719 217.45356 217.58689 217.60762 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 39 Cl Cl Cl P O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.151284 0.140645 0.113823 1.238209 -0.533893 -0.528117 -0.228876 -0.584945 -0.211552 -0.230730 -0.644170 0.387979 0.373758 -0.337662 -0.333860 -0.375637 -0.371780 0.346061 -0.199263 -0.195631 -0.192110 -0.190139 -0.247840 -0.244957 -0.748027 0.379485 0.295788 0.287046 0.259746 0.256568 0.230224 0.231791 0.232326 0.232347 0.231062 0.231770 0.249342 0.272095 0.257840 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 23 24 25 Cl Cl Cl P O O O O O C C C C C C C C C C C C C C C C 0.151284 0.140645 0.113823 1.238209 -0.533893 -0.528117 -0.228876 -0.584945 -0.211552 0.148755 -0.644170 0.387979 0.373758 -0.041874 -0.046814 -0.115891 -0.115212 0.346061 0.030961 0.036160 0.040216 0.042208 -0.016778 -0.013188 0.031250 0.00000 7.29388710e-01 4.28882097e-01 2.29165205e-01 2.77571846e+02 1.11393538e+01 2.13891796e+02 -9.07613402e+00 4.01314041e+00 2.30215650e+02 -7.2032 -4.6960 -4.3997 -0.0031 -0.0025 -0.0019 5.8250 11.2738 15.2052 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.6393 10.0502 15.1762 22.0294 27.9304 35.1646 46.4920 56.4759 65.8273 71.9785 86.2454 113.0298 118.6901 131.2854 143.6610 165.7973 194.1999 202.9784 223.8189 234.3991 248.5128 256.0511 271.1844 276.7297 293.0843 315.4268 363.2899 408.7816 409.6945 416.0815 429.6590 468.5438 483.3687 484.8356 520.1604 539.1583 550.6489 559.6933 605.6436 607.8672 629.5682 638.1060 668.8789 670.8843 691.4856 692.3675 719.0332 762.1441 764.5045 772.6137 829.2348 836.0061 838.9284 842.6729 847.5453 915.7654 917.9606 968.5081 971.2643 972.2840 985.4364 986.4696 987.3038 990.6304 991.8401 1020.6945 1020.9024 1029.5667 1044.3682 1076.6877 1078.1007 1086.4973 1149.5657 1157.3280 1165.9558 1170.0634 1172.0079 1183.0223 1189.9712 1265.5380 1281.1263 1310.6418 1311.7646 1380.5427 1381.5414 1385.6414 1441.2199 1441.7377 1449.9241 1451.6436 1467.7626 1471.9181 1592.4242 1595.5400 1602.2863 1603.4450 1694.2812 3010.5405 3016.2884 3102.0839 3133.1737 3133.3785 3143.2243 3143.7555 3148.9258 3158.3987 3161.1699 3167.9139 3172.6830 3177.1143 3178.7677 6.3124 3.9292 6.8544 4.0975 8.8846 6.3981 9.6868 4.9679 3.1013 10.0718 1.2848 8.8500 9.4715 7.7534 10.3592 7.4513 15.6593 11.2463 7.0660 6.2074 7.2720 14.8597 10.5316 10.8587 8.9060 7.0400 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