Gaussian 09 GINC-KIMIK2080 CBGUSER 000262073 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 419.06406999999984 0 1 AuxInfo=1/0/N:17,18,20,21,11,12,23,15,19,10,22,16,14,13,1,9,8,7,5,6,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1,23.1/rA:38IOO1O1OO1O1NNCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s2s3s10;s4s8;s14;s5s6s12;s15;s15;s9;s17s19;s18s19;s7s9;s1s22;s10;s11;s11;s12;s12;s8;s17;s18;s20;s21;s9;s2;s5;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2164.inp" -scrdir="/scratch/" chk=000262073.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 127 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 17 17 18 18 19 19 20 21 22 23 23 23 13 35 13 14 16 36 16 22 10 14 29 19 22 34 11 13 24 12 25 26 16 27 28 15 17 18 20 30 21 31 20 21 32 33 23 37 38 2.1318 1.3662 0.9975 1.2087 1.2169 1.3779 0.9948 1.2072 1.2117 1.4709 1.409 1.0165 1.4273 1.4162 1.0256 1.5384 1.5335 1.138 1.5295 1.1155 1.1121 1.4987 1.12 1.1128 1.4893 1.4024 1.404 1.3918 1.0921 1.3924 1.0941 1.4141 1.4069 1.0878 1.097 1.507 1.103 1.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 10 10 14 19 19 22 8 8 8 11 11 13 10 10 10 12 12 25 11 11 11 16 16 27 2 2 3 4 4 8 14 14 17 5 5 6 15 15 20 15 15 21 9 9 20 17 17 19 18 18 19 7 7 9 1 1 1 22 22 37 2 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 23 23 23 35 36 14 29 29 22 34 34 11 13 24 13 24 24 12 25 26 25 26 26 16 27 28 27 28 28 3 10 10 8 15 15 17 18 18 6 12 12 20 30 30 21 31 31 20 21 21 19 32 32 19 33 33 9 23 23 22 37 38 37 38 38 113.2584 112.7986 120.7055 117.091 122.137 125.7561 115.78 118.1601 113.2276 107.5452 108.7428 109.5193 108.7325 108.9971 114.0242 109.0502 108.5997 109.9761 109.8039 104.9861 110.9419 111.3791 111.2521 108.4297 109.9817 104.6455 121.0451 109.5912 129.359 120.1387 125.3987 114.4576 121.5451 118.4556 119.9599 119.8476 109.4373 130.7122 120.2668 120.214 119.5158 120.4489 119.6837 119.8667 117.0811 122.6283 120.2823 119.5551 119.6015 120.843 119.4759 119.9616 120.5623 122.8866 122.6543 114.3865 112.5931 108.1452 106.6414 113.4312 109.1422 106.4977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 36 36 14 14 14 29 29 29 10 10 29 29 22 22 34 34 19 19 34 34 8 8 8 13 13 13 24 24 24 8 8 11 11 24 24 10 10 10 25 25 25 26 26 26 11 11 27 27 28 28 4 4 8 8 14 14 18 18 14 14 17 17 15 15 30 30 15 15 31 31 9 9 21 21 9 9 20 20 7 7 7 9 9 9 2 2 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 13 13 16 16 10 10 10 10 10 10 14 14 14 14 19 19 19 19 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 3 10 6 12 11 13 24 11 13 24 4 15 4 15 20 21 20 21 7 23 7 23 12 25 26 12 25 26 12 25 26 2 3 2 3 2 3 16 27 28 16 27 28 16 27 28 5 6 5 6 5 6 17 18 17 18 20 30 20 30 21 31 21 31 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 33 1 37 38 1 37 38 0.0583 179.3433 -0.7911 178.6461 115.3876 -123.4794 -5.5879 -61.7112 59.4218 177.3134 -1.6729 179.0941 175.2766 -3.9563 175.3148 -5.7266 1.7935 -179.2478 0.7479 177.7218 174.1301 -8.896 58.1211 -178.5383 -64.6566 -61.8916 61.449 175.3307 179.1024 -57.557 56.3247 132.3237 -48.4686 -104.2455 74.9622 14.5969 -166.1954 161.6559 40.7699 -75.5631 38.8188 -82.0672 161.5998 -76.2261 162.8879 46.5549 157.7093 -22.9346 -79.6786 99.6775 34.1964 -146.4475 129.7319 -47.9818 -51.0819 131.2044 -178.6353 0.6925 -0.9555 178.3724 179.0601 -0.6374 1.309 -178.3885 0.1852 179.9449 -179.1474 0.6123 -0.8787 179.2767 178.8182 -1.0264 179.2271 -0.5296 0.2427 -179.514 -178.8228 1.0208 0.1035 179.9472 -107.0652 129.7071 11.1494 75.953 -47.2746 -165.8323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14028 NPrTT= 71766 LenC2= 11164 LenP2D= 34779. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 5.63D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00084 0.00261 0.00304 0.00404 0.00680 0.00708 0.01035 0.01183 0.01398 0.01512 0.01682 0.01784 0.01860 0.01945 0.01982 0.02061 0.02096 0.02103 0.02114 0.02119 0.02155 0.02204 0.03527 0.03529 0.03637 0.03812 0.04486 0.04632 0.04740 0.04867 0.05214 0.05502 0.06397 0.06691 0.07203 0.08375 0.09565 0.12165 0.12789 0.13043 0.15519 0.15564 0.15761 0.15940 0.15962 0.15997 0.16002 0.16040 0.16073 0.16234 0.17701 0.18003 0.21630 0.21835 0.21994 0.22114 0.22792 0.22874 0.23061 0.23364 0.24073 0.24506 0.25005 0.25093 0.25254 0.26121 0.26717 0.27966 0.28555 0.29085 0.29849 0.30308 0.31060 0.31606 0.32127 0.32340 0.32402 0.32429 0.32607 0.33343 0.33524 0.34217 0.34351 0.34554 0.34866 0.35061 0.36833 0.36952 0.40698 0.41176 0.41710 0.43464 0.44047 0.44500 0.45025 0.45357 0.46018 0.47435 0.48331 0.48579 0.49298 0.51300 0.54188 0.83644 0.93809 0.98022 1.00970 RFO step: Lambda=-2.90411856D-08. 1 2 3 0.00139656 0.00000100 0.00000000 0.00000098 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 4.21382 2.62481 1.88132 2.36972 2.40878 2.65467 1.88191 2.36102 2.39830 2.77179 2.61858 1.93317 2.68970 2.60474 1.94120 2.94973 2.88060 2.09266 2.90647 2.08572 2.08379 2.86504 2.09376 2.09178 2.84241 2.68413 2.67918 2.65590 2.07125 2.65774 2.06884 2.68557 2.68543 2.07332 2.06194 2.89805 2.07944 2.07938 1.91960 1.90466 2.10726 2.03219 2.13845 2.23894 2.02658 2.01767 1.98168 1.87265 1.90144 1.94591 1.85952 1.90135 1.97062 1.89418 1.86753 1.92914 1.92567 1.87310 1.95803 1.95878 1.93609 1.87546 1.88282 1.84729 2.14438 1.94920 2.18945 2.10827 2.12888 2.04600 2.16740 2.04767 2.06804 2.12888 1.93274 2.22156 2.10349 2.12213 2.05731 2.12476 2.05400 2.10442 2.04411 2.15018 2.08888 2.10095 2.08991 2.09232 2.08016 2.11266 2.09036 2.19424 2.01741 2.07154 2.07770 1.83183 1.83194 1.90284 1.90277 1.91122 0.00823 3.13178 0.00644 -3.13760 1.34292 -2.78203 -0.72615 -1.90619 0.25204 2.30792 -0.06986 3.08043 -3.09723 0.05306 3.13953 -0.00657 -0.00095 3.13613 0.00074 -3.14127 3.14123 -0.00078 1.03025 -3.10789 -1.09170 -1.08748 1.05756 3.07375 3.12329 -1.01486 1.00134 3.00632 -0.15388 -1.09688 2.02611 0.95038 -2.20982 -3.10077 1.06869 -0.99371 1.05696 -1.05676 -3.11917 -1.01200 -3.12572 1.09505 3.13983 -0.00437 -0.98235 2.15663 1.00227 -2.14193 2.94999 -0.17816 -0.20041 2.95463 -3.13742 -0.02054 -0.00942 3.10746 -3.14110 0.00434 0.01314 -3.12460 -0.00135 3.13521 -3.11913 0.01743 -0.00588 3.13676 3.13176 -0.00879 -3.13717 0.00947 0.00877 -3.12778 3.14103 -0.00159 -0.00518 3.13538 -3.13793 1.04656 -1.03913 0.00404 -2.09466 2.10284 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 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-0.00003 0.00008 0.00004 -0.00005 -0.00006 -0.00003 0.00002 0.00009 0.00004 0.00005 0.00067 0.00061 0.00063 -0.00024 -0.00017 -0.00085 -0.00078 -0.00007 -0.00032 -0.00031 -0.00055 0.00014 0.00034 0.00038 0.00057 -0.00001 0.00001 -0.00002 0.00005 0.00008 0.00004 0.00006 0.00008 0.00005 -0.00021 -0.00021 -0.00026 -0.00027 -0.00026 -0.00027 0.00005 0.00001 0.00004 0.00006 0.00003 0.00006 0.00000 -0.00003 0.00000 0.00009 0.00015 0.00013 0.00019 0.00006 0.00012 -0.00166 -0.00151 -0.00173 -0.00158 0.00003 -0.00010 -0.00012 -0.00025 -0.00001 0.00003 0.00013 0.00017 0.00004 -0.00007 0.00016 0.00005 -0.00004 -0.00011 -0.00008 -0.00015 -0.00018 -0.00008 0.00005 0.00016 0.00020 0.00027 -0.00005 0.00001 -0.00082 -0.00080 -0.00089 -0.00100 -0.00098 -0.00106 4.21387 2.62484 1.88133 2.36973 2.40879 2.65467 1.88191 2.36102 2.39829 2.77173 2.61853 1.93321 2.68969 2.60478 1.94119 2.94979 2.88058 2.09265 2.90643 2.08572 2.08378 2.86506 2.09376 2.09178 2.84240 2.68411 2.67918 2.65590 2.07126 2.65774 2.06884 2.68558 2.68544 2.07332 2.06193 2.89805 2.07941 2.07941 1.91957 1.90468 2.10729 2.03218 2.13849 2.23895 2.02654 2.01770 1.98166 1.87263 1.90150 1.94589 1.85953 1.90135 1.97060 1.89416 1.86748 1.92917 1.92572 1.87310 1.95806 1.95880 1.93611 1.87546 1.88278 1.84724 2.14439 1.94918 2.18946 2.10834 2.12892 2.04590 2.16734 2.04771 2.06805 2.12889 1.93270 2.22159 2.10349 2.12210 2.05735 2.12475 2.05402 2.10441 2.04411 2.15020 2.08887 2.10095 2.08988 2.09234 2.08017 2.11268 2.09034 2.19415 2.01749 2.07154 2.07771 1.83182 1.83184 1.90281 1.90285 1.91126 0.00818 3.13172 0.00640 -3.13758 1.34301 -2.78199 -0.72610 -1.90553 0.25265 2.30855 -0.07009 3.08026 -3.09808 0.05228 3.13946 -0.00689 -0.00126 3.13558 0.00088 -3.14093 -3.14158 -0.00021 1.03025 -3.10788 -1.09172 -1.08742 1.05763 3.07380 3.12336 -1.01477 1.00139 3.00611 -0.15410 -1.09714 2.02584 0.95012 -2.21009 -3.10072 1.06871 -0.99367 1.05703 -1.05673 -3.11911 -1.01199 -3.12576 1.09505 3.13992 -0.00422 -0.98221 2.15683 1.00233 -2.14181 2.94833 -0.17968 -0.20214 2.95304 -3.13740 -0.02064 -0.00954 3.10722 -3.14111 0.00436 0.01327 -3.12444 -0.00132 3.13514 -3.11898 0.01748 -0.00592 3.13665 3.13168 -0.00894 -3.13735 0.00939 0.00883 -3.12762 3.14123 -0.00132 -0.00524 3.13540 -3.13875 1.04575 -1.04002 0.00304 -2.09564 2.10177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.006637 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.973569e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 17 17 18 18 19 19 20 21 22 23 23 23 13 35 13 14 16 36 16 22 10 14 29 19 22 34 11 13 24 12 25 26 16 27 28 15 17 18 20 30 21 31 20 21 32 33 23 37 38 2.2299 1.389 0.9955 1.254 1.2747 1.4048 0.9959 1.2494 1.2691 1.4668 1.3857 1.023 1.4233 1.3784 1.0272 1.5609 1.5243 1.1074 1.538 1.1037 1.1027 1.5161 1.108 1.1069 1.5041 1.4204 1.4178 1.4054 1.0961 1.4064 1.0948 1.4211 1.4211 1.0972 1.0911 1.5336 1.1004 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 16 10 10 14 19 19 22 8 8 8 11 11 13 10 10 10 12 12 25 11 11 11 16 16 27 2 2 3 4 4 8 14 14 17 5 5 6 15 15 20 15 15 21 9 9 20 17 17 19 18 18 19 7 7 9 1 1 1 22 22 37 2 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 23 23 23 35 36 14 29 29 22 34 34 11 13 24 13 24 24 12 25 26 25 26 26 16 27 28 27 28 28 3 10 10 8 15 15 17 18 18 6 12 12 20 30 30 21 31 31 20 21 21 19 32 32 19 33 33 9 23 23 22 37 38 37 38 38 109.9852 109.1287 120.7372 116.436 122.5242 128.282 116.1143 115.6037 113.5421 107.295 108.9445 111.4925 106.5426 108.9396 112.9083 108.5287 107.0013 110.5313 110.3328 107.3206 112.1866 112.2296 110.9298 107.4561 107.8774 105.842 122.8639 111.681 125.4462 120.7952 121.9759 117.227 124.1829 117.323 118.4897 121.9759 110.7377 127.2862 120.5213 121.5889 117.8752 121.7397 117.6853 120.5746 117.1189 123.1964 119.6843 120.3755 119.743 119.881 119.1846 121.0465 119.7689 125.7204 115.5892 118.6904 119.0435 104.9558 104.9623 109.0249 109.0206 109.5048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 36 36 14 14 14 29 29 29 10 10 29 29 22 22 34 34 19 19 34 34 8 8 8 13 13 13 24 24 24 8 8 11 11 24 24 10 10 10 25 25 25 26 26 26 11 11 27 27 28 28 4 4 8 8 14 14 18 18 14 14 17 17 15 15 30 30 15 15 31 31 9 9 21 21 9 9 20 20 7 7 7 9 9 2 2 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 13 13 16 16 10 10 10 10 10 10 14 14 14 14 19 19 19 19 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 3 10 6 12 11 13 24 11 13 24 4 15 4 15 20 21 20 21 7 23 7 23 12 25 26 12 25 26 12 25 26 2 3 2 3 2 3 16 27 28 16 27 28 16 27 28 5 6 5 6 5 6 17 18 17 18 20 30 20 30 21 31 21 31 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 33 1 37 38 1 37 0.4715 179.4375 0.3688 -179.7715 76.9437 -159.3988 -41.6054 -109.2169 14.4406 132.234 -4.0024 176.4957 -177.4583 3.0398 179.8819 -0.3766 -0.0545 179.687 0.0426 -179.9813 -180.0208 -0.0447 59.0292 -178.0693 -62.5497 -62.3079 60.5936 176.1132 178.9516 -58.1469 57.3726 172.2493 -8.8168 -62.8466 116.0874 54.4527 -126.6133 -177.6608 61.2317 -56.9356 60.5596 -60.5479 -178.7151 -57.9833 -179.0908 62.742 179.8991 -0.2505 -56.2844 123.566 57.4259 -122.7237 169.0218 -10.208 -11.4826 169.2876 -179.761 -1.1768 -0.5396 178.0446 -179.9718 0.2484 0.7531 -179.0266 -0.0774 179.6342 -178.7131 0.9985 -0.3368 179.7228 179.4366 -0.5037 -179.7463 0.5425 0.5027 -179.2085 179.9679 -0.091 -0.297 179.6441 -179.7899 59.9632 -59.538 0.2316 -120.0152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 419.06406999999984 AuxInfo=1/0/N:17,18,20,21,11,12,23,15,19,10,22,16,14,13,1,9,8,7,5,6,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1,23.1/rA:38IOO1O1OO1O1NNCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s2s3s10;s4s8;s14;s5s6s12;s15;s15;s9;s17s19;s18s19;s7s9;s1s22;s10;s11;s11;s12;s12;s8;s17;s18;s20;s21;s9;s2;s5;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.628995 0.000000 11.278982 2.242878 0.000000 9.856361 4.303886 4.789514 0.000000 11.866313 6.278657 5.088172 7.095264 0.000000 13.330548 5.311781 4.926766 6.707641 2.238729 0.000000 3.869397 10.752929 9.982600 7.101261 10.709422 11.659827 0.000000 9.481604 3.461813 2.937508 2.277749 5.262519 5.272407 7.483012 0.000000 3.574585 9.508766 8.525103 6.474594 10.002790 11.009355 2.310274 6.446726 0.000000 10.939718 2.371350 2.482646 2.779463 4.915758 4.358770 8.876177 1.470933 7.910295 0.000000 11.476250 3.309970 3.192419 3.835249 3.665189 2.914659 9.453222 2.512998 8.696730 1.538388 0.000000 11.100719 4.141794 3.151935 4.911535 2.349333 2.462504 9.537345 3.049316 8.669956 2.573306 1.529502 0.000000 11.518797 1.366201 1.208652 3.911269 5.253744 4.700972 9.816963 2.423930 8.548653 1.533547 2.508971 3.047233 0.000000 8.987570 4.290101 4.180105 1.216925 6.450312 6.413234 6.570151 1.409030 5.711153 2.503127 3.571946 4.314304 3.549235 0.000000 7.527360 5.551849 5.040306 2.408046 7.085392 7.445675 5.202862 2.437434 4.222267 3.817891 4.766980 5.181001 4.686450 1.489321 0.000000 12.194941 5.126619 4.311481 6.194268 1.377929 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12.575534 4.807350 5.106348 5.147941 1.404792 1.249399 10.640349 4.455349 9.719702 3.931946 2.534815 1.516116 4.493226 5.065972 6.090330 0.000000 6.583323 6.358461 4.684823 3.729326 7.133471 7.456565 5.396921 2.946547 3.725473 4.404199 5.333842 5.440179 5.005168 2.584683 1.420378 6.670879 0.000000 7.118055 7.300718 6.261164 2.843126 7.541320 7.307459 4.283348 3.732634 3.765774 4.972245 5.546159 5.951805 6.118454 2.496028 1.417760 6.867802 2.438984 0.000000 4.708236 8.729165 7.137251 5.098518 8.824610 9.122384 3.002380 5.174681 1.423327 6.613906 7.358969 7.445978 7.402025 4.347490 2.845417 8.449510 2.452525 2.438563 0.000000 5.179818 7.734505 5.948915 4.881700 8.173498 8.640303 4.399404 4.347641 2.426849 5.808257 6.686321 6.692342 6.372667 3.860416 2.453647 7.839171 1.405444 2.810665 1.421142 0.000000 5.854416 8.536675 7.270034 4.247398 8.536514 8.513746 2.925487 4.926130 2.502024 6.259382 6.863088 7.121503 7.291674 3.811088 2.466971 8.011559 2.835672 1.406417 1.421067 2.457501 0.000000 3.262582 11.243186 9.642577 7.294170 10.930584 11.263455 1.269124 7.667080 1.378372 9.089315 9.746553 9.790259 9.921900 6.736311 5.267460 10.651375 4.962131 4.458305 2.521241 3.750198 3.057209 0.000000 2.229857 12.577337 10.853956 8.804342 12.185100 12.663199 2.375673 9.047607 2.506270 10.491243 11.175824 11.140723 11.234271 8.193002 6.703674 12.001002 6.230911 5.976284 3.878489 4.905377 4.581846 1.533580 0.000000 11.373545 2.633693 3.199148 2.578673 5.871497 4.953034 9.323022 2.105319 8.310137 1.107389 2.155726 3.502378 2.155394 2.659659 4.092404 4.687139 4.834611 5.074206 6.901867 6.215430 6.411632 9.322427 10.759048 0.000000 12.855539 2.657337 3.912059 4.026721 4.096353 2.856969 10.765489 3.457433 9.810276 2.179371 1.103716 2.185059 2.784060 4.194192 5.620983 2.801968 6.350243 6.537788 8.409639 7.723746 7.884301 10.803166 12.242179 2.451310 0.000000 11.637939 3.937344 4.432512 2.637802 4.078243 2.822179 9.207728 2.776662 8.473210 2.158469 1.102692 2.181767 3.474294 2.989457 4.351944 2.778384 5.318224 5.042591 7.077146 6.608747 6.392555 9.352895 10.825035 2.421951 1.777301 0.000000 11.921484 3.264525 3.147618 5.023285 2.608615 3.170959 10.558065 3.454061 9.236390 2.877160 2.209649 1.107972 2.792890 4.551856 5.557013 2.129323 5.798579 6.681764 7.962151 7.048885 7.800585 10.357271 11.650799 3.866803 2.563884 3.117530 0.000000 10.579018 4.336803 3.731930 3.973719 2.623690 3.171259 8.952164 2.730929 7.782743 2.823327 2.192527 1.106921 3.440600 3.442215 4.241036 2.134068 4.614069 5.208396 6.518165 5.778987 6.271483 8.818986 10.136770 3.813363 3.107885 2.554509 1.767053 0.000000 9.069709 3.831073 2.257663 3.244884 5.426805 5.657461 7.859810 1.022992 6.323078 2.129308 3.198476 3.349594 2.453084 2.119192 2.667126 4.808473 2.613402 4.061339 5.020471 3.970574 5.057284 7.536467 8.825403 2.903823 4.095263 3.626122 3.480513 2.869792 0.000000 7.119764 5.705982 3.808774 4.110278 6.877996 7.353393 6.420840 2.680970 4.575233 4.046837 5.099273 5.119496 4.333042 2.856626 2.202228 6.465298 1.096059 3.447170 3.430516 2.148741 3.931004 5.883200 7.048803 4.598329 6.059227 5.310676 5.278146 4.361761 2.013624 0.000000 8.029649 7.389394 6.679569 2.465277 7.554929 7.011532 4.740175 4.007789 4.671783 5.020241 5.415857 5.984086 6.333941 2.642421 2.156592 6.756583 3.420358 1.094784 3.438317 3.905123 2.177832 5.160644 6.694158 4.969947 6.332444 4.729923 6.831371 5.364347 4.565393 4.342859 0.000000 4.671581 8.162950 6.178687 5.852828 8.664213 9.344073 4.903563 5.012594 2.635529 6.444693 7.379527 7.264749 6.791439 4.750792 3.445366 8.449180 2.170027 3.907784 2.185634 1.097156 3.451765 4.011368 4.879806 6.922606 8.399969 7.423442 7.482433 6.339023 4.446105 2.462325 5.002179 0.000000 5.915213 9.471373 8.310405 4.895390 9.257083 9.130337 2.214145 5.880894 2.752928 7.150570 7.657316 7.949408 8.265622 4.675762 3.457318 8.725028 3.926784 2.179780 2.179385 3.445409 1.091129 2.777568 4.284678 7.230289 8.656355 7.075669 8.698964 7.114184 6.090940 5.021991 2.526047 4.352236 0.000000 2.679972 10.269573 8.404576 7.130829 10.271888 10.880113 3.224753 6.881055 1.027239 8.344360 9.153875 9.067082 8.904256 6.267596 4.776718 10.088342 3.949110 4.528559 2.090024 2.546432 3.391123 2.044233 2.592594 8.715521 10.212970 8.987691 9.439697 8.077661 6.500020 4.606995 5.511516 2.302818 3.763321 0.000000 13.196561 0.995550 2.412615 5.998810 6.205414 5.981656 12.103289 4.368920 10.600726 3.284414 3.872558 4.326578 1.966125 5.616584 6.768267 5.441709 6.880817 8.054223 9.303005 8.213470 9.230633 11.822624 13.102463 3.559941 3.542595 4.879843 3.706936 4.967005 4.356096 6.112014 8.225583 8.528390 10.203725 10.713987 0.000000 13.348875 6.520537 6.641786 6.906653 0.995865 2.395727 11.607536 6.186948 10.720260 5.828680 4.497851 3.272224 6.230831 6.754979 7.560011 1.970294 8.005680 8.239903 9.578752 9.010662 9.222549 11.594972 12.845170 6.642443 4.702576 4.677115 3.526059 3.537291 6.378156 7.809769 8.173305 9.528015 9.873948 11.038054 7.003241 0.000000 2.729396 13.154340 11.488677 9.276547 13.063385 13.418758 2.675081 9.656133 3.213349 11.077884 11.828472 11.905314 11.837859 8.741285 7.273725 12.800500 6.867578 6.475825 4.510124 5.575235 5.087800 2.159382 1.100390 11.253366 12.870881 11.448633 12.432399 10.936578 9.479022 7.700288 7.122897 5.579210 4.681748 3.347403 13.687941 13.732620 0.000000 2.729476 13.190983 11.484741 9.314805 12.336145 12.873167 2.672146 9.611061 3.216042 11.048039 11.606983 11.483002 11.842018 8.740769 7.273126 12.230878 6.868544 6.478055 4.512257 5.577927 5.090775 2.159305 1.100361 11.361968 12.688217 11.212914 12.028917 10.451120 9.408984 7.706821 7.127848 5.585373 4.686356 3.351445 13.739509 12.934236 1.797278 0.000000 0.3625962 0.0452164 0.0445585 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 14028 NPrTT= 71766 LenC2= 11135 LenP2D= 34695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 5.39D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1112.92532908748 -1112.19206145707 0.733267630414 -1113.03052916344 -0.838467706375 -1113.38556100545 -0.355031842005 -1113.41518734616 -0.029626340710 -1113.44824407636 -0.033056730202 -1113.45049003844 -0.002245962080 -1113.45096545957 -0.000475421134 -1113.45101819007 -0.000052730493 -1113.45102477686 -0.000006586799 -1113.45102604685 -0.000001269985 -1113.45102617367 -0.000000126816 -1113.45102618772 -0.000000014059 -1113.45102619088 -0.000000003157 -1113.45102619171 -0.000000000832 -1113.45102619175 -0.000000000036 -1113.45102619181 -0.000000000062 -1113.45102619 17 1.101508330698e+03 -6.132104965173e+03 2.151248499282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 226121 IEndB= 226121 NGot= 402653184 MDV= 402512086 LenX= 402512086 LenY= 402443524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -6.38470612e-01 1.51926571e-01 -1.81380172e+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 31 32 33 34 35 36 37 38 53 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002078778 -0.015062063 -0.016608115 0.016065941 0.022894533 0.013757411 -0.013306446 -0.026514701 -0.064415281 0.011083976 0.036176511 0.062470265 -0.015227138 -0.021411340 -0.016413976 0.057614065 0.016115107 0.036828336 0.003322820 -0.025202395 0.070037277 0.001664493 0.002087865 0.005942197 -0.002833191 -0.004543689 0.003811629 -0.001879667 0.011650286 0.007086633 0.007743326 0.000556204 0.012503150 -0.009775738 0.007290621 -0.006779203 0.004820629 0.016838289 0.054674097 0.001072198 -0.034294685 -0.057645461 0.006902685 0.000796000 0.006061190 -0.042075578 -0.012952642 -0.026924739 0.007428225 0.000703818 -0.007852918 0.003685052 0.001236772 0.006007727 -0.014525700 -0.000720306 -0.011442819 -0.004415519 -0.000754966 -0.000062523 -0.009213252 -0.005978922 0.014759084 0.008614257 0.030820256 -0.064724125 -0.020264714 0.014032463 0.014285567 -0.005676911 -0.012202016 -0.017922588 -0.004491405 -0.000588693 -0.003245923 -0.000243692 0.002217303 -0.003418630 0.002335223 -0.003240183 0.006296466 0.006506515 -0.001056292 0.000896549 -0.004876817 -0.001294625 -0.003411231 0.001932254 0.001042547 -0.001452512 0.000697248 0.000362289 0.000176799 -0.003176682 0.001092972 -0.005351833 0.002826106 0.001837896 -0.004929345 -0.001519202 -0.000130513 0.002473822 -0.002101251 -0.003803560 -0.000474832 0.001806272 0.003731485 0.001878743 0.003619774 -0.000453228 -0.003062641 0.007940618 -0.001278397 -0.003808251 0.070037277 0.019270521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.48332862052 -1113.48391771915 -0.000589098634 -1113.48391844931 -0.000000730160 -1113.48391859961 -0.000000150295 -1113.48392086687 -0.000002267261 -1113.48392138538 -0.000000518515 -1113.48392138921 -0.000000003830 -1113.48392138994 -0.000000000727 -1113.48392139014 -0.000000000203 -1113.48392139017 -0.000000000023 -1113.48392139 10 1.100470374904e+03 -6.112879802563e+03 2.142133483466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 226121 IEndB= 226121 NGot= 402653184 MDV= 402512086 LenX= 402512086 LenY= 402443524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.839965 -18.815763 -18.797696 -18.774129 -18.769834 -18.738733 -14.070235 -14.038299 -10.066209 -10.045569 -10.039712 -10.011244 -9.978978 -9.977528 -9.973803 -9.934697 -9.932677 -9.932392 -9.928146 -9.920423 -9.918886 -9.916429 -1.048283 -1.022325 -0.982686 -0.968523 -0.953529 -0.942751 -0.892457 -0.860610 -0.797177 -0.750565 -0.731824 -0.706918 -0.699758 -0.690140 -0.636217 -0.620587 -0.612828 -0.593103 -0.571851 -0.559112 -0.541541 -0.526968 -0.511359 -0.505592 -0.470644 -0.457213 -0.454463 -0.450938 -0.446698 -0.436177 -0.431733 -0.420643 -0.414850 -0.413099 -0.404407 -0.394856 -0.392069 -0.387026 -0.383882 -0.372696 -0.367671 -0.363096 -0.353563 -0.351844 -0.343984 -0.339295 -0.332378 -0.327607 -0.321706 -0.319574 -0.304442 -0.287611 -0.282309 -0.264562 -0.263713 -0.250443 -0.248436 -0.240387 -0.233348 -0.229500 -0.220460 -0.211844 -0.097674 -0.090638 -0.080427 -0.057503 -0.056723 -0.045484 0.011109 0.013045 0.014099 0.030577 0.031235 0.033154 0.045105 0.066102 0.083351 0.087678 0.097545 0.099530 0.103239 0.118129 0.120473 0.126358 0.130731 0.139963 0.146184 0.149358 0.154898 0.156613 0.156817 0.165270 0.173986 0.175114 0.184933 0.189473 0.197726 0.206634 0.215248 0.218123 0.227860 0.240311 0.246430 0.246555 0.250708 0.258003 0.266295 0.275033 0.278518 0.283689 0.288362 0.297777 0.298410 0.303319 0.312819 0.314938 0.324792 0.332046 0.334839 0.340035 0.343274 0.353938 0.365115 0.370287 0.372375 0.375995 0.383385 0.393047 0.397080 0.401411 0.407467 0.410861 0.424968 0.429443 0.432879 0.440730 0.452185 0.466410 0.469945 0.472641 0.487143 0.491158 0.498480 0.504384 0.531336 0.536770 0.557697 0.573231 0.578539 0.593669 0.606612 0.608872 0.612934 0.614713 0.626234 0.635655 0.646665 0.649541 0.662722 0.674454 0.689460 0.697211 0.718602 0.732639 0.739864 0.755814 0.758574 0.762326 0.781605 0.783948 0.793669 0.801680 0.805649 0.822289 0.837243 0.848096 0.854903 0.865104 0.874717 0.888698 0.895691 0.916750 0.929065 0.931022 0.945397 0.963276 0.966979 0.982509 0.997449 1.031872 1.040190 1.049344 1.054777 1.066512 1.073991 1.098411 1.114811 1.116981 1.151942 1.170598 1.194719 1.223352 1.240713 1.275119 1.297870 1.369456 1.394043 1.409522 1.452382 1.491003 1.561375 1.610072 1.659181 1.672616 1.695440 1.719623 12.743003 22.278118 22.349995 22.375680 22.412746 22.497162 22.549841 22.554450 22.562020 22.576721 22.610012 22.653155 22.656414 22.712412 22.769489 31.471047 31.506684 41.437901 41.449626 41.502195 41.514043 41.521287 41.566630 29.115804 29.116121 29.117083 29.117154 29.117312 29.117573 22.044251 22.044753 15.956542 15.957974 15.958121 15.956853 15.956929 15.957803 15.956962 15.954478 15.953554 15.954301 15.955621 15.953971 15.953897 15.957013 2.508712 2.511246 2.454624 2.811273 2.434808 2.857147 2.121351 2.122510 1.557004 1.544087 1.396916 1.515859 1.605240 1.628569 1.077487 1.716610 1.518168 1.571418 1.698207 1.656565 1.646770 1.619794 1.268501 1.614492 1.334697 1.399649 1.753162 1.958175 1.043491 1.488556 1.819918 1.581843 2.033771 1.692798 1.503797 1.258041 1.339624 1.940483 1.355901 1.911510 1.759218 1.895458 1.825930 1.243954 1.725600 1.811794 1.662351 1.545211 1.333138 1.502246 2.357909 1.669236 2.408034 2.274183 0.861080 0.588310 1.158787 2.417094 2.129606 2.018751 1.644110 2.356345 1.305594 1.794887 2.315565 1.406546 2.261171 2.113871 1.733962 1.677095 0.547515 0.305926 0.502880 1.566174 1.521538 1.180129 1.360451 1.226303 1.489829 1.671426 1.586701 2.248723 1.840606 1.039694 1.642402 1.635958 1.733230 1.884339 1.380160 1.758920 1.295454 1.589897 1.510650 1.743480 1.542989 1.863278 1.776585 1.425911 1.936649 1.725581 1.598641 1.726413 1.332025 1.450027 1.269281 1.354243 1.726002 1.669116 1.409055 1.568714 1.756325 1.589209 1.587023 1.593423 1.597156 1.558944 1.539662 1.716540 1.822563 1.815906 1.904959 1.798627 1.824093 2.140840 1.822273 2.357028 1.738524 1.636005 1.878120 2.027553 2.148769 1.844558 1.710488 2.046688 2.064558 2.681353 2.545802 2.683872 2.152124 2.581944 3.162234 2.813518 2.290089 1.997733 2.351967 2.585064 2.215345 2.141390 2.609436 2.505557 2.450353 2.704819 2.352601 2.460708 2.606247 2.305869 2.331433 2.228483 2.622482 2.369577 2.432234 2.184129 2.266821 2.620712 1.742971 2.607800 2.189313 2.278877 2.654057 2.288439 2.507506 2.624520 2.609070 2.816183 2.673061 2.403267 2.319485 2.780196 2.687665 2.822263 2.934469 2.751822 2.806096 2.870550 2.852948 2.878602 2.803803 2.842672 2.788741 3.008866 2.840632 2.578204 2.952407 2.749861 2.830447 2.814970 2.654265 2.855727 2.841012 2.659732 2.782606 2.835430 2.739317 3.133899 2.792841 2.873091 3.278795 3.328092 3.169000 3.790943 4.815958 4.896866 4.998620 5.129098 5.180332 5.142667 2.799675 57.407479 57.406882 57.405516 57.402026 57.409119 57.380817 57.405887 57.406348 57.400562 57.394181 57.378290 57.391031 57.396629 57.382886 80.071383 80.073454 105.853113 105.854316 105.842394 105.845953 105.842146 105.843758 1.100470374904D+03 PT11677.600S Thu Mar 8 00:16:13 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 I O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.116670 -0.396212 -0.214776 -0.218179 -0.419458 -0.203124 -0.196016 -0.435127 -0.455679 -0.166566 -0.403209 -0.523070 0.154535 0.127103 0.305867 0.173778 -0.383832 -0.401894 0.503265 -0.451969 -0.332217 0.312828 -0.967594 0.311412 0.252089 0.248940 0.290620 0.255362 0.335528 0.259695 0.262695 0.232990 0.311199 0.318134 0.379355 0.377979 0.305088 0.333792 0.00000 -18.73873 -14.07023 -14.03830 -10.06621 -10.04557 -10.03971 -10.01124 -9.97898 -9.97753 -9.97380 -9.93470 -9.93268 -9.93239 -9.92815 -9.92042 -9.91889 -9.91643 -1.04828 -1.02233 -0.98269 -0.96852 -0.95353 -0.94275 -0.89246 -0.86061 -0.79718 -0.75056 -0.73182 -0.70692 -0.69976 -0.69014 -0.63622 -0.62059 -0.61283 -0.59310 -0.57185 -0.55911 -0.54154 -0.52697 -0.51136 -0.50559 -0.47064 -0.45721 -0.45446 -0.45094 -0.44670 -0.43618 -0.43173 -0.42064 -0.41485 -0.41310 -0.40441 -0.39486 -0.39207 -0.38703 -0.38388 -0.37270 -0.36767 -0.36310 -0.35356 -0.35184 -0.34398 -0.33930 -0.33238 -0.32761 -0.32171 -0.31957 -0.30444 -0.28761 -0.28231 -0.26456 -0.26371 -0.25044 -0.24844 -0.24039 -0.23335 -0.22950 -0.22046 -0.21184 -0.09767 -0.09064 -0.08043 -0.05750 -0.05672 -0.04548 0.01111 0.01304 0.01410 0.03058 0.03124 0.03315 0.04510 0.06610 0.08335 0.08768 0.09754 0.09953 0.10324 0.11813 0.12047 0.12636 0.13073 0.13996 0.14618 0.14936 0.15490 0.15661 0.15682 0.16527 0.17399 0.17511 0.18493 0.18947 0.19773 0.20663 0.21525 0.21812 0.22786 0.24031 0.24643 0.24655 0.25071 0.25800 0.26630 0.27503 0.27852 0.28369 0.28836 0.29778 0.29841 0.30332 0.31282 0.31494 0.32479 0.33205 0.33484 0.34003 0.34327 0.35394 0.36512 0.37029 0.37238 0.37600 0.38338 0.39305 0.39708 0.40141 0.40747 0.41086 0.42497 0.42944 0.43288 0.44073 0.45219 0.46641 0.46994 0.47264 0.48714 0.49116 0.49848 0.50438 0.53134 0.53677 0.55770 0.57323 0.57854 0.59367 0.60661 0.60887 0.61293 0.61471 0.62623 0.63566 0.64666 0.64954 0.66272 0.67445 0.68946 0.69721 0.71860 0.73264 0.73986 0.75581 0.75857 0.76233 0.78161 0.78395 0.79367 0.80168 0.80565 0.82229 0.83724 0.84810 0.85490 0.86510 0.87472 0.88870 0.89569 0.91675 0.92906 0.93102 0.94540 0.96328 0.96698 0.98251 0.99745 1.03187 1.04019 1.04934 1.05478 1.06651 1.07399 1.09841 1.11481 1.11698 1.15194 1.17060 1.19472 1.22335 1.24071 1.27512 1.29787 1.36946 1.39404 1.40952 1.45238 1.49100 1.56138 1.61007 1.65918 1.67262 1.69544 1.71962 12.74300 22.27812 22.34999 22.37568 22.41275 22.49716 22.54984 22.55445 22.56202 22.57672 22.61001 22.65316 22.65641 22.71241 22.76949 31.47105 31.50668 41.43790 41.44963 41.50219 41.51404 41.52129 41.56663 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83996 -18.81576 -18.79770 -18.77413 -18.76983 -18.73873 -14.07023 -14.03830 -10.06621 -10.04557 -10.03971 -10.01124 -9.97898 -9.97753 -9.97380 -9.93470 -9.93268 -9.93239 -9.92815 -9.92042 -9.91889 -9.91643 -1.04828 -1.02233 -0.98269 -0.96852 -0.95353 -0.94275 -0.89246 -0.86061 -0.79718 -0.75056 -0.73182 -0.70692 -0.69976 -0.69014 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.03826 0.95801 1.04909 1.05817 0.72354 0.85512 0.84904 0.35658 0.02116 0.03054 0.01874 1.13236 0.85937 0.95514 0.88643 1.05775 1.21791 1.17276 0.27771 0.45384 0.38304 1.13254 0.85915 0.97640 0.85548 1.22070 1.06824 1.08566 0.41341 0.39435 0.23676 1.13251 0.85920 0.97074 0.86633 1.29494 1.03675 1.04570 0.43967 0.39410 0.24043 1.13238 0.85936 0.95484 0.89098 1.23644 1.01772 1.18792 0.47796 0.23582 0.42445 1.13255 0.85915 0.97897 0.85247 1.03619 1.27629 1.06021 0.34306 0.43689 0.24823 1.13255 0.85915 0.97694 0.86829 1.28983 1.04855 1.02870 0.43348 0.38115 0.21644 1.15913 0.83113 0.81875 0.73494 0.94673 1.17754 0.99496 0.14583 0.48707 0.15411 1.15914 0.83111 0.82664 0.73173 0.97507 1.13501 1.01384 0.13455 0.44791 0.16527 1.17431 0.81408 0.73153 0.61472 0.78109 0.92269 0.90907 0.00291 0.11772 0.07037 1.17427 0.81421 0.72420 0.64173 0.93052 0.83031 0.90588 0.18304 0.04364 0.14409 1.17421 0.81420 0.72523 0.64355 0.92678 0.85970 0.91182 0.19833 0.07834 0.15360 1.17467 0.81386 0.80742 0.26910 0.78962 0.73466 0.89950 0.10245 0.18089 0.11056 1.17452 0.81398 0.78919 0.24438 0.90344 0.74259 0.84792 0.08549 0.17480 0.07003 1.17434 0.81388 0.75080 0.48043 0.89454 0.80308 0.91365 -0.05450 0.20252 -0.27967 1.17472 0.81396 0.81172 0.23597 0.75529 0.84711 0.80962 0.17135 0.11194 0.08703 1.17438 0.81401 0.75014 0.56195 0.92120 0.77162 0.92039 0.10869 0.23517 0.06742 1.17440 0.81395 0.75373 0.59273 0.91542 0.73649 0.95293 0.04630 0.20970 0.16931 1.17441 0.81409 0.76784 0.31069 0.80957 0.80887 0.94725 -0.09869 0.17535 -0.21101 1.17433 0.81407 0.74573 0.56548 0.91440 0.79781 0.91782 0.13668 0.24619 0.15544 1.17434 0.81403 0.74999 0.57091 0.94067 0.77456 0.91276 0.08029 0.23170 0.10156 1.17453 0.81420 0.79265 0.22650 0.88193 0.75055 0.85323 0.08014 0.14608 0.00859 1.17447 0.81409 0.72641 0.88399 0.91080 0.97002 0.71984 0.20020 0.28965 0.15049 0.50354 0.18537 0.50961 0.23778 0.50709 0.20753 0.50673 0.23614 0.50417 0.22716 0.48700 0.16856 0.51769 0.26676 0.50813 0.21200 0.51429 0.25504 0.50545 0.18547 0.48518 0.21569 0.47031 0.13862 0.47272 0.14791 0.50274 0.17753 0.50275 0.17764 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 I O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.041746 -0.396298 -0.242700 -0.280366 -0.417872 -0.224011 -0.235078 -0.450188 -0.420265 -0.138497 -0.391894 -0.485745 0.117276 0.153656 0.300936 0.181293 -0.324974 -0.364960 0.501641 -0.467957 -0.350802 0.271610 -0.839957 0.311088 0.252609 0.285377 0.257134 0.268667 0.344444 0.215554 0.279873 0.230671 0.309089 0.299123 0.391065 0.379368 0.319733 0.319610 0.00000 1.28961592e-01 2.37656430e-01 -2.15391054e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3278 0.6041 -5.4747 5.5177 -133.2915 -142.2419 -160.9520 3.9216 -6.3807 -1.0673 12.2036 3.2532 -15.4568 3.9216 -6.3807 -1.0673 362.2250 -63.6395 116.7051 167.5223 32.3036 -63.8903 91.7480 7.6019 35.9433 2.2532 -17991.1564 -1382.6825 -1881.4751 539.8607 -1608.7812 84.2992 136.2085 -935.1659 124.3122 -3070.8773 -3684.7004 -663.0185 65.8596 -452.1361 131.7389 0 -1113.4839214 7.465E-9 1.319E-5 9.0730877,2.4186798,-11.4917676,2.915596,-4.7438975,-0.7935047 C01[X(C14H15I1N2O6)] 0.1289616 0.2376564 -2.1539105 @ -0.000003588 0.000001883 -0.000012773 0.000004688 -0.000001946 0.000016514 -0.000004842 0.000002828 -0.000014104 -0.000001334 -0.000004927 0.000015913 -0.000006883 -0.000000779 0.000005542 0.000005106 -0.000002924 0.000000283 0.000019933 0.000014782 -0.000026294 -0.000002254 0.000004789 0.000045830 0.000024986 0.000002585 -0.000010244 -0.000038706 0.000002670 -0.000008265 0.000013918 -0.000027875 0.000002472 -0.000015810 0.000012984 0.000011558 -0.000011389 -0.000003591 0.000013924 0.000033117 0.000012171 -0.000034060 -0.000004368 -0.000006982 -0.000009293 0.000003801 -0.000000632 0.000000598 -0.000009984 0.000006023 0.000007445 -0.000001201 -0.000001574 -0.000005709 -0.000017355 -0.000019865 -0.000002434 0.000014495 -0.000002883 -0.000005067 0.000011605 0.000015643 0.000008837 -0.000052334 -0.000011982 0.000038782 0.000007217 0.000003851 0.000019522 0.000007190 0.000001995 0.000001575 -0.000001674 0.000002707 0.000003633 -0.000001205 0.000006883 0.000000807 0.000002559 0.000001442 0.000001065 0.000006293 -0.000001606 -0.000010443 0.000016307 -0.000012835 -0.000011146 -0.000010570 0.000006317 -0.000004985 -0.000000055 0.000001197 0.000000967 0.000003937 0.000002184 -0.000000688 -0.000001366 -0.000008862 -0.000006078 0.000006472 0.000014737 0.000002769 0.000001707 0.000002958 -0.000005292 0.000000428 0.000000140 -0.000003093 0.000006475 -0.000000593 -0.000010116 -0.000005313 -0.000010915 -0.000017948 419.06406999999984 AuxInfo=1/0/N:17,18,20,21,11,12,23,15,19,10,22,16,14,13,1,9,8,7,5,6,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1,23.1/rA:38IOO1O1OO1O1NNCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s2s3s10;s4s8;s14;s5s6s12;s15;s15;s9;s17s19;s18s19;s7s9;s1s22;s10;s11;s11;s12;s12;s8;s17;s18;s20;s21;s9;s2;s5;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000262073 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H15IN2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.06406999999984 0 1 AuxInfo=1/0/N:17,18,20,21,11,12,23,15,19,10,22,16,14,13,1,9,8,7,5,6,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1,23.1/rA:38IOO1O1OO1O1NNCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s2s3s10;s4s8;s14;s5s6s12;s15;s15;s9;s17s19;s18s19;s7s9;s1s22;s10;s11;s11;s12;s12;s8;s17;s18;s20;s21;s9;s2;s5;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4209.inp" -scrdir="/scratch/" chk=000262073-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 127 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000223 0.000045 0.116383 0.028039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.830233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1756.7920045724 261 607 261 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.06406999999984 AuxInfo=1/0/N:17,18,20,21,11,12,23,15,19,10,22,16,14,13,1,9,8,7,5,6,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1,23.1/rA:38IOO1O1OO1O1NNCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s2s3s10;s4s8;s14;s5s6s12;s15;s15;s9;s17s19;s18s19;s7s9;s1s22;s10;s11;s11;s12;s12;s8;s17;s18;s20;s21;s9;s2;s5;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.822921 0.000000 10.841274 2.322107 0.000000 9.794267 5.094586 4.894424 0.000000 12.618425 5.728665 5.682436 6.223767 0.000000 13.404920 5.267824 5.973310 5.341449 2.322361 0.000000 4.425608 11.441457 10.045011 7.080144 11.005600 11.123612 0.000000 9.522674 3.650736 2.720442 2.313771 5.295911 5.122893 7.827113 0.000000 3.360406 10.072229 8.368137 6.503011 9.989301 10.420351 2.356524 6.557433 0.000000 10.984817 2.411920 2.472509 2.794086 4.986586 4.436851 9.181578 1.466768 8.008122 0.000000 11.790292 2.978799 3.525631 3.239444 3.771855 2.886034 9.733873 2.533158 8.750292 1.560932 0.000000 11.604585 3.666919 3.648157 4.219564 2.404236 2.480857 9.878708 3.064686 8.754920 2.582848 1.538038 0.000000 11.452432 1.388992 1.254003 4.233934 5.333621 5.164018 10.171890 2.409243 8.728027 1.524347 2.550229 3.088585 0.000000 8.947466 4.822579 4.071282 1.274673 5.956402 5.549640 6.735779 1.385694 5.770146 2.479753 3.244644 3.906644 3.699911 0.000000 7.456043 6.077054 4.869941 2.432669 6.757377 6.683124 5.368155 2.467747 4.267160 3.836231 4.609905 4.969566 4.825394 1.504141 0.000000 12.575533 4.807350 5.106348 5.147940 1.404792 1.249399 10.640349 4.455348 9.719703 3.931946 2.534815 1.516116 4.493226 5.065971 6.090329 0.000000 6.583322 6.358462 4.684823 3.729326 7.133472 7.456566 5.396921 2.946547 3.725473 4.404199 5.333842 5.440180 5.005168 2.584684 1.420379 6.670880 0.000000 7.118055 7.300718 6.261164 2.843126 7.541319 7.307459 4.283348 3.732633 3.765774 4.972245 5.546159 5.951805 6.118454 2.496028 1.417760 6.867802 2.438984 0.000000 4.708235 8.729166 7.137251 5.098518 8.824610 9.122385 3.002380 5.174681 1.423327 6.613906 7.358969 7.445978 7.402025 4.347490 2.845418 8.449510 2.452525 2.438563 0.000000 5.179817 7.734505 5.948915 4.881700 8.173498 8.640304 4.399404 4.347641 2.426849 5.808257 6.686321 6.692342 6.372667 3.860416 2.453648 7.839171 1.405443 2.810665 1.421142 0.000000 5.854415 8.536675 7.270033 4.247398 8.536514 8.513746 2.925488 4.926129 2.502025 6.259381 6.863087 7.121503 7.291674 3.811088 2.466971 8.011559 2.835672 1.406416 1.421068 2.457501 0.000000 3.262582 11.243186 9.642577 7.294170 10.930584 11.263455 1.269124 7.667079 1.378372 9.089315 9.746553 9.790259 9.921900 6.736311 5.267460 10.651375 4.962131 4.458305 2.521240 3.750198 3.057209 0.000000 2.229857 12.577336 10.853956 8.804341 12.185100 12.663199 2.375672 9.047606 2.506270 10.491243 11.175823 11.140722 11.234271 8.193001 6.703674 12.001001 6.230910 5.976283 3.878489 4.905377 4.581846 1.533580 0.000000 11.373545 2.633693 3.199148 2.578674 5.871497 4.953035 9.323023 2.105320 8.310138 1.107389 2.155725 3.502379 2.155395 2.659659 4.092404 4.687139 4.834612 5.074207 6.901868 6.215431 6.411632 9.322428 10.759048 0.000000 12.855539 2.657338 3.912059 4.026720 4.096353 2.856970 10.765490 3.457434 9.810277 2.179371 1.103716 2.185060 2.784060 4.194192 5.620983 2.801968 6.350243 6.537788 8.409640 7.723746 7.884301 10.803166 12.242178 2.451310 0.000000 11.637939 3.937344 4.432511 2.637802 4.078242 2.822179 9.207728 2.776662 8.473210 2.158469 1.102692 2.181767 3.474294 2.989456 4.351944 2.778383 5.318224 5.042591 7.077146 6.608747 6.392555 9.352895 10.825035 2.421951 1.777301 0.000000 11.921484 3.264525 3.147618 5.023285 2.608615 3.170960 10.558066 3.454062 9.236390 2.877160 2.209649 1.107972 2.792890 4.551855 5.557013 2.129322 5.798580 6.681764 7.962152 7.048886 7.800585 10.357272 11.650799 3.866803 2.563884 3.117530 0.000000 10.579017 4.336803 3.731929 3.973719 2.623690 3.171260 8.952164 2.730928 7.782743 2.823327 2.192526 1.106921 3.440599 3.442215 4.241036 2.134069 4.614069 5.208395 6.518166 5.778986 6.271482 8.818986 10.136769 3.813363 3.107886 2.554508 1.767053 0.000000 9.069708 3.831074 2.257663 3.244885 5.426805 5.657462 7.859810 1.022992 6.323078 2.129309 3.198476 3.349595 2.453084 2.119192 2.667126 4.808474 2.613402 4.061339 5.020471 3.970574 5.057283 7.536467 8.825403 2.903824 4.095264 3.626122 3.480514 2.869792 0.000000 7.119764 5.705982 3.808774 4.110278 6.877996 7.353393 6.420840 2.680969 4.575233 4.046837 5.099272 5.119496 4.333042 2.856626 2.202228 6.465298 1.096059 3.447169 3.430516 2.148741 3.931004 5.883200 7.048802 4.598329 6.059227 5.310675 5.278147 4.361761 2.013623 0.000000 8.029648 7.389395 6.679569 2.465278 7.554929 7.011533 4.740175 4.007789 4.671783 5.020242 5.415857 5.984087 6.333941 2.642422 2.156592 6.756583 3.420359 1.094784 3.438318 3.905123 2.177831 5.160643 6.694157 4.969948 6.332444 4.729923 6.831371 5.364347 4.565393 4.342859 0.000000 4.671580 8.162951 6.178688 5.852829 8.664213 9.344074 4.903563 5.012594 2.635529 6.444693 7.379527 7.264749 6.791440 4.750792 3.445367 8.449180 2.170027 3.907784 2.185633 1.097156 3.451765 4.011368 4.879805 6.922606 8.399970 7.423442 7.482434 6.339022 4.446104 2.462325 5.002179 0.000000 5.915213 9.471373 8.310405 4.895390 9.257082 9.130337 2.214146 5.880893 2.752929 7.150570 7.657315 7.949408 8.265622 4.675762 3.457318 8.725027 3.926784 2.179780 2.179385 3.445410 1.091129 2.777569 4.284678 7.230289 8.656355 7.075669 8.698964 7.114183 6.090939 5.021991 2.526046 4.352236 0.000000 2.679971 10.269573 8.404576 7.130829 10.271888 10.880113 3.224753 6.881054 1.027239 8.344360 9.153874 9.067082 8.904256 6.267596 4.776719 10.088342 3.949110 4.528559 2.090024 2.546432 3.391123 2.044234 2.592594 8.715521 10.212971 8.987691 9.439697 8.077661 6.500020 4.606995 5.511516 2.302817 3.763321 0.000000 13.196560 0.995550 2.412614 5.998810 6.205414 5.981656 12.103289 4.368920 10.600726 3.284414 3.872558 4.326579 1.966124 5.616583 6.768266 5.441709 6.880817 8.054223 9.303005 8.213470 9.230632 11.822623 13.102462 3.559941 3.542595 4.879843 3.706936 4.967005 4.356096 6.112014 8.225584 8.528390 10.203725 10.713986 0.000000 13.348874 6.520537 6.641786 6.906653 0.995865 2.395728 11.607536 6.186948 10.720260 5.828680 4.497852 3.272224 6.230831 6.754979 7.560011 1.970294 8.005680 8.239903 9.578753 9.010663 9.222549 11.594972 12.845170 6.642443 4.702576 4.677115 3.526058 3.537292 6.378157 7.809769 8.173306 9.528015 9.873947 11.038054 7.003241 0.000000 2.729396 13.154340 11.488677 9.276547 13.063386 13.418758 2.675080 9.656133 3.213349 11.077885 11.828472 11.905315 11.837860 8.741285 7.273726 12.800500 6.867578 6.475825 4.510124 5.575235 5.087800 2.159382 1.100391 11.253366 12.870881 11.448634 12.432400 10.936578 9.479022 7.700288 7.122897 5.579210 4.681749 3.347404 13.687941 13.732621 0.000000 2.729475 13.190983 11.484741 9.314805 12.336145 12.873167 2.672145 9.611061 3.216042 11.048039 11.606983 11.483002 11.842018 8.740769 7.273126 12.230878 6.868544 6.478055 4.512257 5.577928 5.090775 2.159305 1.100361 11.361969 12.688218 11.212914 12.028917 10.451120 9.408983 7.706821 7.127847 5.585372 4.686357 3.351446 13.739509 12.934236 1.797278 0.000000 C14H15IN2O6 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 0 419.06406999999984 AuxInfo=1/0/N:17,18,20,21,11,12,23,15,19,10,22,16,14,13,1,9,8,7,5,6,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1,23.1/rA:38IOO1O1OO1O1NNCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s2s3s10;s4s8;s14;s5s6s12;s15;s15;s9;s17s19;s18s19;s7s9;s1s22;s10;s11;s11;s12;s12;s8;s17;s18;s20;s21;s9;s2;s5;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3625962 0.0452164 0.0445585 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= 14028 NPrTT= 71766 LenC2= 11135 LenP2D= 34695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 5.39D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1112.94376404876 -1111.98950504533 0.954259003431 -1112.77954405056 -0.790039005225 -1110.80471622022 1.974827830336 -1113.44813385868 -2.643417638460 -1113.45414078456 -0.006006925876 -1113.48088539458 -0.026744610024 -1113.48333446068 -0.002449066096 -1113.48374496437 -0.000410503689 -1113.48382832837 -0.000083364006 -1113.48386605787 -0.000037729501 -1113.48387140973 -0.000005351857 -1113.48387315741 -0.000001747681 -1113.48387331943 -0.000000162022 -1113.48387336517 -0.000000045740 -1113.48387337056 -0.000000005384 -1113.48387337078 -0.000000000221 -1113.48387337086 -0.000000000080 -1113.48387337087 -0.000000000013 -1113.48387337 19 1.100470750034e+03 -6.112880312650e+03 2.142133684673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=593748118. IVT= 226549 IEndB= 226549 NGot= 939524096 MDV= 354768212 LenX= 354768212 LenY= 354699650 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= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523451 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=593533167. 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= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 5.78D+02 1.73D+01. AX will form 117 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.77D+02 3.19D+00. 114 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 6.25D-01 1.15D-01. 114 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 5.23D-04 2.11D-03. 97 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.07D-07 2.37D-05. 18 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 5.91D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.03D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 576 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.252 -1.983 195.400 24.429 39.263 145.346 488.705 18.068 423.479 72.784 150.246 276.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3425.900S Thu Mar 8 00:30:45 2018 -18.83997 -18.81576 -18.79769 -18.77413 -18.76982 -18.73873 -14.07024 -14.03830 -10.06620 -10.04557 -10.03970 -10.01124 -9.97897 -9.97752 -9.97380 -9.93469 -9.93266 -9.93239 -9.92815 -9.92042 -9.91888 -9.91642 -1.04828 -1.02233 -0.98268 -0.96852 -0.95353 -0.94275 -0.89245 -0.86061 -0.79717 -0.75056 -0.73182 -0.70692 -0.69975 -0.69014 -0.63622 -0.62059 -0.61283 -0.59310 -0.57185 -0.55911 -0.54154 -0.52697 -0.51136 -0.50559 -0.47064 -0.45721 -0.45446 -0.45094 -0.44670 -0.43618 -0.43174 -0.42064 -0.41485 -0.41310 -0.40440 -0.39485 -0.39207 -0.38702 -0.38388 -0.37270 -0.36767 -0.36310 -0.35356 -0.35184 -0.34398 -0.33929 -0.33238 -0.32761 -0.32171 -0.31957 -0.30444 -0.28761 -0.28231 -0.26456 -0.26371 -0.25045 -0.24843 -0.24039 -0.23334 -0.22950 -0.22046 -0.21184 -0.09767 -0.09063 -0.08043 -0.05749 -0.05673 -0.04548 0.01111 0.01304 0.01411 0.03060 0.03123 0.03315 0.04511 0.06610 0.08336 0.08769 0.09754 0.09953 0.10325 0.11814 0.12047 0.12636 0.13073 0.13997 0.14619 0.14936 0.15494 0.15661 0.15680 0.16528 0.17400 0.17512 0.18494 0.18949 0.19774 0.20663 0.21525 0.21814 0.22785 0.24033 0.24644 0.24655 0.25070 0.25800 0.26628 0.27504 0.27858 0.28370 0.28835 0.29778 0.29840 0.30334 0.31283 0.31497 0.32479 0.33205 0.33486 0.34004 0.34326 0.35395 0.36512 0.37029 0.37242 0.37602 0.38340 0.39305 0.39708 0.40141 0.40751 0.41089 0.42498 0.42944 0.43289 0.44073 0.45219 0.46640 0.46996 0.47266 0.48716 0.49117 0.49849 0.50439 0.53134 0.53680 0.55771 0.57325 0.57854 0.59368 0.60662 0.60888 0.61293 0.61471 0.62623 0.63565 0.64670 0.64955 0.66273 0.67446 0.68946 0.69721 0.71859 0.73266 0.73994 0.75582 0.75862 0.76234 0.78159 0.78395 0.79368 0.80167 0.80562 0.82227 0.83723 0.84810 0.85491 0.86511 0.87471 0.88871 0.89569 0.91675 0.92908 0.93102 0.94540 0.96329 0.96697 0.98251 0.99747 1.03191 1.04020 1.04933 1.05478 1.06651 1.07400 1.09842 1.11481 1.11699 1.15195 1.17064 1.19472 1.22335 1.24069 1.27511 1.29785 1.36946 1.39405 1.40953 1.45238 1.49102 1.56138 1.61007 1.65919 1.67262 1.69544 1.71963 12.74304 22.27812 22.34999 22.37568 22.41275 22.49717 22.54984 22.55445 22.56202 22.57673 22.61001 22.65316 22.65642 22.71242 22.76950 31.47105 31.50669 41.43790 41.44962 41.50219 41.51405 41.52129 41.56664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 I O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.041750 -0.396298 -0.242709 -0.280373 -0.417863 -0.223981 -0.235160 -0.450274 -0.420421 -0.138134 -0.391829 -0.485724 0.117154 0.153596 0.301087 0.181240 -0.325161 -0.364873 0.501798 -0.467945 -0.350947 0.271825 -0.839997 0.311004 0.252575 0.285358 0.257090 0.268655 0.344431 0.215572 0.279873 0.230649 0.309079 0.299140 0.391078 0.379374 0.319738 0.319627 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 I O O O O O O N N C C C C C C C C C C C C C C 0.041750 -0.005221 -0.242709 -0.280373 -0.038490 -0.223981 -0.235160 -0.105843 -0.121282 0.172870 0.146104 0.040020 0.117154 0.153596 0.301087 0.181240 -0.109590 -0.085000 0.501798 -0.237296 -0.041868 0.271825 -0.200632 0.00000 2.24268090e-01 1.78006566e+00 1.22221493e+00 3.28251749e+02 -1.98335160e+00 1.95400031e+02 2.44287839e+01 3.92630789e+01 1.45345962e+02 -6.0780 -3.2897 -0.0007 -0.0003 -0.0002 3.2838 9.7036 16.1469 17.5647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0714 16.0383 17.5459 26.1128 35.7680 38.3082 51.8184 66.8851 69.5658 74.3738 75.7923 94.6562 118.3945 136.3029 159.0674 194.4908 204.6264 227.2526 274.7172 303.7460 323.4501 334.1091 343.3309 402.5244 409.5285 425.9149 457.8162 498.3365 503.3074 511.5128 541.2449 559.9829 565.6324 582.2933 594.1472 611.0582 634.5907 635.7924 639.5970 676.2702 685.9776 718.4611 727.1864 763.2017 771.6903 802.4022 826.5231 836.0727 844.9402 876.0761 890.4919 899.0115 932.9763 939.8092 947.5367 1006.6934 1016.4245 1025.8716 1045.2379 1060.0649 1096.2274 1102.5562 1130.4717 1141.9122 1154.8669 1182.7090 1192.9831 1201.9256 1219.5769 1222.3636 1240.9945 1261.3728 1269.4769 1278.4177 1288.7446 1315.7916 1334.4383 1355.6417 1375.1592 1380.0021 1409.9630 1419.5174 1440.6989 1469.7331 1476.8058 1507.2266 1524.2762 1564.9504 1597.8601 1603.8234 1625.0305 1644.6614 1670.5578 2990.6709 3009.9325 3036.1871 3041.9188 3067.6298 3101.9290 3117.9605 3141.4079 3148.2605 3160.6305 3196.3985 3442.5643 3513.9784 3517.6411 3526.3160 7.9904 8.2673 12.3531 5.5234 9.7821 5.7405 9.1143 3.8302 5.2246 8.1240 6.6212 2.8444 9.5641 4.8910 6.1115 5.9724 3.7378 7.5531 7.6869 4.9320 6.6569 6.6100 6.9490 4.0347 3.5637 4.8790 3.9566 3.2215 1.8304 4.9711 3.7198 2.6366 2.4632 1.8987 2.1619 5.4556 6.4521 1.6222 1.3664 5.9872 3.7994 1.1867 4.6749 2.8922 2.1810 3.3795 1.4920 1.7207 5.4228 4.0805 1.4827 4.3417 2.7843 5.9781 1.4605 2.9723 1.3584 2.7796 2.6959 2.1658 2.6175 2.4976 1.3746 1.1457 1.9212 1.5157 1.9332 1.1809 1.6279 1.4367 1.4218 1.7929 2.0112 1.6633 1.2430 1.3830 1.4967 2.5045 4.9380 1.8160 1.1487 3.6427 1.0974 1.1333 2.0001 2.1836 2.9130 5.9534 5.7308 5.5108 6.4660 8.4109 8.2857 1.0612 1.0816 1.0639 1.0956 1.0565 1.1037 1.0874 1.0966 1.1078 1.0908 1.0951 1.0769 1.0640 1.0643 1.0771 0.0004 0.0013 0.0022 0.0022 0.0074 0.0050 0.0144 0.0101 0.0149 0.0265 0.0224 0.0150 0.0790 0.0535 0.0911 0.1331 0.0922 0.2298 0.3418 0.2681 0.4103 0.4347 0.4826 0.3852 0.3521 0.5215 0.4886 0.4714 0.2732 0.7663 0.6420 0.4871 0.4643 0.3793 0.4497 1.2002 1.5309 0.3864 0.3293 1.6133 1.0534 0.3609 1.4565 0.9926 0.7652 1.2820 0.6005 0.7087 2.2810 1.8452 0.6927 2.0675 1.4279 3.1109 0.7726 1.7747 0.8268 1.7235 1.7354 1.4339 1.8533 1.7889 1.0350 0.8802 1.5097 1.2492 1.6210 1.0051 1.4266 1.2648 1.2901 1.6807 1.9097 1.6016 1.2163 1.4108 1.5703 2.7118 5.5019 2.0376 1.3455 4.3247 1.3420 1.4423 2.5701 2.9227 3.9877 8.5904 8.6207 8.3518 10.0603 13.4044 13.6239 5.5922 5.7733 5.7786 5.9733 5.8578 6.2568 6.2283 6.3757 6.4690 6.4204 6.5923 7.5192 7.7407 7.7594 7.8911 0.0150 0.2582 0.9499 1.2105 1.4071 3.8751 0.2393 2.9482 3.5375 4.0879 6.1439 0.7842 1.6207 0.1983 4.4239 9.3788 2.1180 13.1615 1.7885 1.9856 4.7953 19.3655 6.7663 1.2667 1.1423 25.9883 12.3140 20.4120 32.8731 4.8846 51.7632 33.0183 97.2414 39.3922 20.8093 90.8498 28.1248 98.5403 120.9211 18.0765 59.8458 22.0741 10.2882 29.1096 29.2522 23.8379 24.2766 43.5800 1.4340 12.8744 41.0588 21.9751 8.1792 1.2123 0.4205 3.0211 1.5489 125.7918 233.1359 155.3444 24.0960 68.5088 20.2324 0.0031 5.2562 5.2226 7.0278 38.3601 51.6772 16.5314 24.4689 65.3935 4.2916 15.4973 9.9105 47.3956 53.2846 221.7124 125.8038 101.4014 30.7902 5.4946 38.7429 42.8900 626.5926 312.7047 166.1002 305.6531 206.8106 74.6830 57.6912 143.0091 219.0199 9.4530 13.7542 8.7969 6.7572 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