Gaussian 09 GINC-KIMIK2123 CBGUSER 000092366 EM64L-G09RevD.01 20-Jun-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 344.6596031999997 0 1 AuxInfo=1/0/N:16,17,9,25,23,24,20,21,15,19,14,12,7,13,8,18,22,11,10,1,2,6,5,4,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44ClFOO1O1NCC3CC3C3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s4s7;s5s6;s3;s11;s8;s8;s12;s12;s1s14;s15;s13;s13;s2s18s19;s20;s21;s23s24;s7;s9;s9;s9;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21598.inp" -scrdir="/scratch/" chk=000092366.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 000092366 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 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 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 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 R41 R42 R43 R44 R45 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 23 23 24 24 25 18 22 10 12 10 11 7 8 11 9 10 26 14 15 27 28 29 13 16 17 30 20 21 18 31 19 32 33 34 35 36 37 38 22 22 39 23 40 24 41 25 42 25 43 44 1.7217 1.3408 1.3626 1.4314 1.2269 1.2304 1.4406 1.4655 1.4273 1.5207 1.5215 1.0972 1.3612 1.3611 1.0952 1.0958 1.0955 1.4755 1.5211 1.5211 1.0971 1.3845 1.3844 1.3948 1.0854 1.3948 1.0848 1.0941 1.0953 1.0956 1.0951 1.0939 1.096 1.395 1.3949 1.0861 1.3949 1.0863 1.395 1.0863 1.3949 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 7 7 8 6 6 6 9 9 10 6 6 14 7 7 7 27 27 28 3 3 4 5 5 6 3 3 3 16 16 17 11 11 20 8 8 18 8 8 19 12 12 12 33 33 34 12 12 12 36 36 37 1 1 14 15 15 22 13 13 23 13 13 24 2 2 18 20 20 25 21 21 25 23 23 24 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 12 8 11 11 9 10 26 10 26 26 14 15 15 27 28 29 28 29 29 4 7 7 6 13 13 16 17 30 17 30 30 20 21 21 18 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 22 22 22 39 39 23 40 40 24 41 41 18 19 19 25 42 42 25 43 43 24 44 44 115.7714 118.8597 122.2766 118.8637 110.06 112.0062 108.9009 110.363 107.3529 108.013 117.4419 117.4355 125.1225 112.4384 110.5594 111.1117 107.0869 107.5495 107.8853 125.115 112.2632 122.6204 127.6745 115.1441 117.1776 109.2161 109.2233 108.7315 111.872 107.9276 109.8116 119.2962 119.1938 121.51 117.4406 121.9098 120.6488 117.4337 122.6788 119.8867 111.4373 110.3249 110.8704 108.6566 108.7482 106.6551 110.8505 112.4997 110.8727 107.2111 108.3762 106.8238 119.8165 120.1841 119.9994 120.0099 119.9976 119.9925 119.2455 121.1941 119.5602 119.2385 121.2064 119.5548 120.7095 119.2967 119.9938 120.0048 119.9989 119.9962 120.0135 119.9942 119.9923 119.9876 120.0041 120.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 10 10 10 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 10 10 10 26 26 26 6 6 9 9 26 26 6 6 15 15 6 6 14 14 5 5 6 6 3 3 3 17 17 17 30 30 30 3 3 3 16 16 16 30 30 30 11 11 21 21 11 11 20 20 8 8 31 31 8 8 32 32 1 1 14 14 15 15 39 39 13 13 40 40 13 13 41 41 20 20 42 42 21 21 43 43 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 10 10 12 12 12 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 7 16 17 30 9 10 26 9 10 26 14 15 14 15 5 13 5 13 27 28 29 27 28 29 27 28 29 3 4 3 4 3 4 18 31 18 31 19 32 19 32 20 21 20 21 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 23 40 23 40 24 41 24 41 1 22 1 22 22 39 22 39 2 19 2 19 2 18 2 18 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 -30.002 150.4238 178.6778 -58.6829 61.1356 -90.1979 32.9723 152.3735 89.7927 -147.037 -27.6358 90.0792 -90.0091 -89.9119 89.9999 0.0002 -179.248 179.9909 0.7426 63.454 -176.916 -57.1528 -60.6731 58.9569 178.7202 -178.1606 -58.5306 61.2327 86.0436 -93.5428 -150.9573 29.4562 -33.8779 146.5356 179.9145 0.2404 0.0102 -179.6639 -179.9215 -0.2469 -0.0173 179.6574 -89.3402 90.585 90.0026 -90.0723 -178.7613 -57.969 59.9568 60.1984 -179.0093 -61.0835 -60.714 60.0784 178.0041 -173.6305 66.338 -53.2145 -52.5943 -172.6258 67.8217 67.2188 -52.8127 -172.3652 179.9195 0.0794 -0.0038 -179.844 -179.9226 -0.108 0.0009 179.8154 -179.9752 0.0047 -0.2968 179.6832 0.0094 179.9322 -179.6748 0.248 -0.0642 179.9683 179.9559 -0.0116 -179.9636 0.0044 0.1136 -179.9184 0.0005 -179.9969 179.8433 -0.154 0.0054 179.9857 -179.8123 0.168 0.0057 179.9901 -179.9969 -0.0126 -0.0087 -179.9931 -179.989 0.0266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 16042 LenP2D= 49859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.21D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00276 0.00326 0.00380 0.00524 0.00676 0.01061 0.01377 0.01878 0.01941 0.02109 0.02147 0.02155 0.02156 0.02157 0.02158 0.02159 0.02161 0.02165 0.02181 0.02220 0.02231 0.02246 0.02263 0.02329 0.02379 0.02481 0.02506 0.02842 0.04061 0.04512 0.04656 0.04855 0.05245 0.05507 0.05533 0.05621 0.05710 0.05765 0.05847 0.05987 0.07036 0.08264 0.14757 0.15720 0.15881 0.15969 0.15996 0.15999 0.16000 0.16001 0.16003 0.16005 0.16015 0.16021 0.16028 0.16040 0.16077 0.16164 0.16198 0.17373 0.19290 0.19761 0.21580 0.22001 0.22025 0.22171 0.23130 0.23553 0.24109 0.24606 0.24894 0.24957 0.24985 0.25154 0.25456 0.25653 0.26112 0.29642 0.30070 0.30172 0.30459 0.31449 0.33297 0.33977 0.34121 0.34140 0.34157 0.34178 0.34195 0.34215 0.34236 0.34339 0.34454 0.34499 0.34692 0.35092 0.35249 0.35269 0.35270 0.35277 0.35285 0.35377 0.35679 0.36370 0.37678 0.40160 0.41796 0.42395 0.42828 0.42855 0.43509 0.45547 0.46257 0.46475 0.46656 0.46878 0.47330 0.48607 0.50171 0.51409 0.52388 0.53731 0.55837 0.90381 0.93420 RFO step: Lambda=-4.48342794D-08. 1 2 3 0.00215102 0.00000119 0.00000000 0.00000070 0.00000005 0.00000005 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 R41 R42 R43 R44 R45 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.41793 2.64406 2.62555 2.86271 2.36810 2.40291 2.82282 2.72716 2.67114 2.91045 2.90658 2.10058 2.67909 2.67978 2.08355 2.08388 2.08546 2.84372 2.89062 2.90024 2.08976 2.68127 2.68189 2.65867 2.06359 2.66126 2.06459 2.08799 2.08540 2.08710 2.08887 2.08393 2.08670 2.66148 2.65642 2.06692 2.66769 2.06731 2.66495 2.06885 2.67256 2.06997 2.67413 2.07000 2.07055 2.03735 2.08062 2.02831 2.14810 1.99970 1.96525 1.79635 1.93951 1.90269 1.84734 2.10117 2.09137 2.09060 1.96013 1.90771 1.91705 1.86466 1.91717 1.89543 2.16386 1.94800 2.17005 2.10487 2.09651 2.08125 1.84140 1.89223 1.86349 1.99136 1.94585 1.92257 2.15257 2.04394 2.08262 2.09014 2.10358 2.08900 2.09946 2.07923 2.10449 1.91479 1.93636 1.93251 1.88981 1.89015 1.89909 1.91655 1.93431 1.93034 1.88606 1.89223 1.90329 2.09592 2.09522 2.09193 2.08235 2.12300 2.07779 2.09730 2.09925 2.08639 2.10145 2.07095 2.11065 2.09325 2.07827 2.11166 2.09886 2.08864 2.09569 2.09531 2.09198 2.09583 2.09031 2.09577 2.09704 -0.04401 3.04519 2.71092 -1.43230 0.63874 -1.33119 0.90788 2.88904 2.04653 -1.99758 -0.01642 1.19413 -1.93660 -2.20062 0.95183 0.06427 -3.04154 -2.83117 0.34622 1.27711 -2.93982 -0.86190 -0.97488 1.09138 -3.11389 -3.00435 -0.93809 1.13982 0.71217 -2.48203 2.98237 -0.21183 -1.23759 1.85139 -3.12578 0.04862 0.00496 -3.10383 -3.13833 0.00686 0.01406 -3.12394 -2.41223 0.63183 0.69375 -2.54538 3.13627 -1.05962 1.05097 1.06113 -3.13475 -1.02417 -1.13050 0.95679 3.06738 -3.11947 1.08122 -1.03183 -1.07342 3.12728 1.01423 1.13044 -0.95205 -3.06510 3.05852 -0.05910 0.01651 -3.10111 -3.08151 0.04270 -0.03336 3.09085 -3.14040 -0.01575 -0.03134 3.09331 -0.02201 3.13048 3.11594 -0.01476 -0.00994 3.13240 -3.13459 0.00775 -3.12967 0.01118 0.00131 -3.14102 0.01036 -3.12840 3.12816 -0.01061 0.02330 -3.12977 -3.10050 0.02960 -0.02061 3.13326 3.11814 -0.01117 0.00380 3.13311 -3.12628 0.00302 0.00001 -0.00001 0.00002 0.00005 0.00007 0.00004 0.00005 -0.00002 0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00008 -0.00008 0.00008 -0.00002 -0.00003 -0.00003 0.00010 -0.00010 0.00008 0.00002 0.00000 -0.00002 0.00005 0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00006 0.00004 -0.00006 0.00012 -0.00006 -0.00004 0.00003 -0.00001 0.00006 -0.00007 0.00003 -0.00011 0.00008 0.00003 0.00000 0.00005 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00007 0.00010 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00008 -0.00011 -0.00059 -0.00053 -0.00049 -0.00153 -0.00144 -0.00138 -0.00191 -0.00182 -0.00176 -0.00107 -0.00105 -0.00069 -0.00066 0.00041 0.00041 0.00002 0.00001 0.00018 0.00019 0.00020 0.00015 0.00017 0.00017 0.00006 0.00008 0.00008 0.00059 0.00056 0.00062 0.00059 0.00060 0.00057 -0.00002 -0.00010 -0.00005 -0.00012 0.00008 0.00014 0.00011 0.00017 -0.00016 -0.00006 -0.00016 -0.00006 0.00049 0.00041 0.00046 0.00045 0.00037 0.00042 0.00043 0.00034 0.00039 -0.00020 -0.00016 -0.00020 -0.00020 -0.00015 -0.00020 -0.00023 -0.00018 -0.00023 0.00010 0.00003 0.00000 -0.00007 -0.00008 -0.00008 0.00000 0.00001 -0.00004 -0.00005 0.00004 0.00003 -0.00007 -0.00006 -0.00013 -0.00012 0.00006 0.00008 0.00007 0.00009 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00006 0.00006 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00004 0.00002 -0.00001 0.00004 0.00006 0.00002 0.00023 -0.00011 0.00003 -0.00003 -0.00015 0.00004 0.00001 0.00005 0.00002 0.00000 -0.00002 0.00003 -0.00005 0.00003 0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00007 0.00012 -0.00013 0.00009 -0.00014 -0.00003 -0.00003 0.00015 -0.00002 0.00008 0.00008 -0.00002 -0.00005 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 0.00010 -0.00001 0.00002 -0.00001 -0.00003 0.00011 -0.00008 -0.00007 0.00014 -0.00003 0.00006 -0.00010 0.00001 -0.00008 0.00006 0.00002 0.00002 0.00005 -0.00007 0.00005 0.00000 -0.00005 -0.00002 -0.00013 0.00016 -0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00009 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00014 -0.00004 0.00003 -0.00157 -0.00151 -0.00145 -0.00193 -0.00187 -0.00181 -0.00076 -0.00074 -0.00040 -0.00038 0.00057 0.00044 0.00019 0.00006 -0.00067 -0.00069 -0.00059 -0.00064 -0.00067 -0.00057 -0.00081 -0.00083 -0.00073 0.00049 0.00046 0.00040 0.00037 0.00050 0.00047 -0.00008 -0.00010 -0.00011 -0.00013 0.00015 0.00029 0.00017 0.00031 -0.00014 -0.00007 -0.00002 0.00006 0.00159 0.00148 0.00148 0.00144 0.00133 0.00133 0.00146 0.00135 0.00135 -0.00020 -0.00015 -0.00023 -0.00017 -0.00012 -0.00019 -0.00025 -0.00020 -0.00028 0.00012 0.00007 0.00004 -0.00001 -0.00013 -0.00009 -0.00007 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00009 -0.00007 -0.00023 -0.00021 0.00007 0.00010 0.00009 0.00012 -0.00003 -0.00005 -0.00005 -0.00007 0.00000 -0.00002 0.00004 0.00002 0.00006 0.00004 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 3.41796 2.64407 2.62554 2.86275 2.36816 2.40293 2.82305 2.72705 2.67117 2.91042 2.90643 2.10062 2.67910 2.67983 2.08357 2.08387 2.08544 2.84375 2.89057 2.90028 2.08978 2.68126 2.68191 2.65868 2.06361 2.66125 2.06461 2.08801 2.08540 2.08709 2.08888 2.08392 2.08670 2.66149 2.65642 2.06692 2.66770 2.06733 2.66494 2.06885 2.67256 2.06997 2.67416 2.07000 2.07055 2.03742 2.08073 2.02819 2.14819 1.99956 1.96522 1.79632 1.93966 1.90266 1.84742 2.10125 2.09135 2.09054 1.96012 1.90772 1.91701 1.86464 1.91714 1.89553 2.16385 1.94802 2.17004 2.10485 2.09662 2.08117 1.84133 1.89237 1.86346 1.99141 1.94574 1.92257 2.15249 2.04400 2.08264 2.09016 2.10364 2.08893 2.09951 2.07923 2.10444 1.91478 1.93623 1.93267 1.88979 1.89016 1.89907 1.91653 1.93428 1.93031 1.88605 1.89224 1.90338 2.09590 2.09523 2.09194 2.08233 2.12301 2.07780 2.09730 2.09925 2.08639 2.10143 2.07095 2.11067 2.09324 2.07830 2.11165 2.09884 2.08862 2.09572 2.09532 2.09198 2.09582 2.09031 2.09578 2.09702 -0.04400 3.04517 2.71078 -1.43233 0.63877 -1.33276 0.90637 2.88759 2.04459 -1.99946 -0.01824 1.19337 -1.93733 -2.20103 0.95145 0.06484 -3.04109 -2.83098 0.34628 1.27644 -2.94051 -0.86250 -0.97552 1.09071 -3.11446 -3.00516 -0.93892 1.13909 0.71266 -2.48157 2.98278 -0.21146 -1.23709 1.85186 -3.12586 0.04852 0.00485 -3.10395 -3.13818 0.00714 0.01423 -3.12363 -2.41237 0.63177 0.69373 -2.54532 3.13786 -1.05814 1.05245 1.06257 -3.13343 -1.02284 -1.12904 0.95815 3.06873 -3.11967 1.08107 -1.03205 -1.07358 3.12716 1.01403 1.13019 -0.95225 -3.06538 3.05864 -0.05903 0.01655 -3.10112 -3.08164 0.04261 -0.03343 3.09082 -3.14042 -0.01579 -0.03133 3.09329 -0.02210 3.13041 3.11571 -0.01497 -0.00986 3.13250 -3.13449 0.00787 -3.12970 0.01113 0.00126 -3.14110 0.01036 -3.12842 3.12820 -0.01059 0.02337 -3.12973 -3.10049 0.02960 -0.02062 3.13323 3.11816 -0.01118 0.00378 3.13310 -3.12629 0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.009057 0.002151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.423944e-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 R41 R42 R43 R44 R45 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 23 23 24 24 25 18 22 10 12 10 11 7 8 11 9 10 26 14 15 27 28 29 13 16 17 30 20 21 18 31 19 32 33 34 35 36 37 38 22 22 39 23 40 24 41 25 42 25 43 44 1.8087 1.3992 1.3894 1.5149 1.2531 1.2716 1.4938 1.4432 1.4135 1.5401 1.5381 1.1116 1.4177 1.4181 1.1026 1.1027 1.1036 1.5048 1.5297 1.5347 1.1059 1.4189 1.4192 1.4069 1.092 1.4083 1.0925 1.1049 1.1035 1.1044 1.1054 1.1028 1.1042 1.4084 1.4057 1.0938 1.4117 1.094 1.4102 1.0948 1.4143 1.0954 1.4151 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 7 7 8 6 6 6 9 9 10 6 6 14 7 7 7 27 27 28 3 3 4 5 5 6 3 3 3 16 16 17 11 11 20 8 8 18 8 8 19 12 12 12 33 33 34 12 12 12 36 36 37 1 1 14 15 15 22 13 13 23 13 13 24 2 2 18 20 20 25 21 21 25 23 23 24 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 12 8 11 11 9 10 26 10 26 26 14 15 15 27 28 29 28 29 29 4 7 7 6 13 13 16 17 30 17 30 30 20 21 21 18 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 22 22 22 39 39 23 40 40 24 41 41 18 19 19 25 42 42 25 43 43 24 44 44 116.7316 119.2105 116.2138 123.077 114.5741 112.6004 102.9233 111.1259 109.016 105.8446 120.3881 119.8266 119.7824 112.3072 109.3037 109.8391 106.8371 109.8456 108.6002 123.9798 111.6122 124.3346 120.6003 120.121 119.2468 105.5047 108.4171 106.7702 114.0962 111.4887 110.1549 123.3329 117.109 119.3255 119.7561 120.5265 119.6908 120.2902 119.1311 120.5784 109.7096 110.9453 110.7248 108.278 108.2975 108.8099 109.8103 110.8279 110.6003 108.0635 108.417 109.0503 120.0873 120.0471 119.8585 119.3096 121.6389 119.0486 120.1663 120.2783 119.5412 120.4042 118.657 120.9312 119.9346 119.0762 120.9892 120.2556 119.6701 120.0741 120.0526 119.8618 120.0823 119.766 120.0789 120.1514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 12 12 10 10 10 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 10 10 10 26 26 26 6 6 9 9 26 26 6 6 15 15 6 6 14 14 5 5 6 6 3 3 3 17 17 17 30 30 30 3 3 3 16 16 16 30 30 30 11 11 21 21 11 11 20 20 8 8 31 31 8 8 32 32 1 1 14 14 15 15 39 39 13 13 40 40 13 13 41 41 20 20 42 42 21 21 43 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 10 10 12 12 12 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 7 16 17 30 9 10 26 9 10 26 14 15 14 15 5 13 5 13 27 28 29 27 28 29 27 28 29 3 4 3 4 3 4 18 31 18 31 19 32 19 32 20 21 20 21 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 23 40 23 40 24 41 24 41 1 22 1 22 22 39 22 39 2 19 2 19 2 18 2 18 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 -2.5217 174.4766 155.3243 -82.0645 36.5973 -76.2717 52.0179 165.53 117.2573 -114.4531 -0.941 68.4188 -110.9589 -126.0865 54.5358 3.6821 -174.2672 -162.214 19.8367 73.1727 -168.4393 -49.3835 -55.8565 62.5315 -178.4127 -172.1367 -53.7488 65.307 40.8046 -142.2098 170.8773 -12.137 -70.9086 106.0771 -179.0939 2.7857 0.2841 -177.8362 -179.8131 0.3929 0.8053 -178.9886 -138.2107 36.2013 39.7487 -145.8394 179.6951 -60.7116 60.216 60.7985 -179.6082 -58.6806 -64.7731 54.8203 175.7478 -178.7325 61.9495 -59.1192 -61.5023 179.1798 58.111 64.7695 -54.5485 -175.6172 175.2401 -3.3862 0.9458 -177.6806 -176.5573 2.4467 -1.9116 177.0924 -179.9316 -0.9026 -1.7954 177.2336 -1.2609 179.3635 178.53 -0.8456 -0.5694 179.4732 -179.5987 0.4438 -179.3171 0.6407 0.0748 -179.9674 0.5939 -179.2444 179.2304 -0.6079 1.3353 -179.3227 -177.6458 1.6962 -1.1811 179.5225 178.6565 -0.6399 0.2179 179.5138 -179.1227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 344.6596031999997 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1.413509 2.468747 2.511437 3.578695 3.529209 0.000000 7.507031 6.804274 1.514883 2.789378 5.057385 4.271248 3.831735 4.407779 5.011228 2.473606 4.911695 0.000000 6.443696 6.318056 4.587263 6.049131 2.408710 2.518133 3.861289 2.970073 4.828934 4.845179 1.504830 5.945942 0.000000 2.793227 3.714470 4.232909 4.365674 4.750683 2.482444 3.220341 1.417714 3.318074 3.761761 3.633181 5.377668 3.972793 0.000000 4.629004 3.702354 3.179783 4.547302 4.223302 2.475762 3.555371 1.418078 4.558921 3.604459 3.122727 4.129254 3.228423 2.453170 0.000000 7.811050 6.510797 2.423547 4.190964 5.522155 4.811431 4.811839 4.701157 6.123835 3.678668 5.246854 1.529652 5.952868 5.782788 3.958383 0.000000 8.854314 8.327530 2.473734 3.288045 5.399591 5.160770 4.444172 5.619486 5.565101 3.170229 5.603487 1.534743 6.774487 6.619183 5.489836 2.571420 0.000000 1.808688 2.430627 5.089085 5.228546 6.017362 3.765891 4.517622 2.443190 4.599105 4.773219 4.837893 5.987789 4.923779 1.406909 2.820367 6.179029 7.373862 0.000000 4.111544 2.417723 4.272520 5.400391 5.612345 3.767195 4.772471 2.451273 5.569482 4.667564 4.468020 4.920303 4.339425 2.832663 1.408278 4.540465 6.400272 2.449146 0.000000 5.663566 5.749926 5.496416 6.679558 3.619521 3.086976 4.511104 3.068947 5.147615 5.573927 2.573763 6.857559 1.418869 3.613613 3.437845 6.853857 7.845107 4.364203 4.208512 0.000000 7.717923 7.218761 5.220464 6.996487 2.888823 3.711222 4.929000 4.181383 6.052195 5.749269 2.494996 6.423290 1.419198 5.296365 4.085361 6.199246 7.117020 6.139697 5.125066 2.449443 0.000000 2.793903 1.399174 5.099641 5.685703 6.366988 4.254898 5.149057 2.811797 5.572135 5.150623 5.164664 5.784636 5.065331 2.436383 2.428470 5.634737 7.272851 1.408393 1.405716 4.611894 6.056985 0.000000 6.365320 6.179544 6.730415 8.041268 4.781237 4.473491 5.914763 4.303730 6.542713 6.925267 3.855093 8.014181 2.453380 4.738454 4.393194 7.819011 9.030542 5.208975 4.881434 1.411679 2.823459 5.264804 0.000000 8.238598 7.551382 6.499700 8.300957 4.259695 4.922365 6.237724 5.149197 7.275820 7.062049 3.804073 7.636504 2.455336 6.112873 4.904783 7.239934 8.398571 6.757025 5.676472 2.828204 1.410230 6.555121 2.447393 0.000000 7.639196 7.074697 7.163452 8.764855 5.044497 5.233060 6.656184 5.201665 7.488871 7.574859 4.338569 8.357598 2.837296 5.881298 5.037528 7.987841 9.276240 6.355039 5.568363 2.450479 2.447449 6.203738 1.414258 1.415090 0.000000 6.868433 7.489573 2.728845 3.053112 2.087706 2.051747 1.111578 3.374825 2.173314 2.129543 2.374024 4.100170 3.875685 4.208369 4.265343 5.082578 4.378874 5.537300 5.589272 4.761490 4.736920 6.107909 6.129169 6.111087 6.705722 0.000000 4.596013 6.182837 4.036408 2.830574 4.710435 2.956241 2.208352 3.188631 1.102570 2.787709 4.206853 5.141739 5.301647 2.832925 4.447470 6.213803 5.888540 3.926278 5.222231 5.414209 6.602642 4.995165 6.767699 7.749177 7.823363 3.107258 0.000000 6.360227 7.794889 4.112325 2.747064 4.379768 3.475489 2.170475 4.291388 1.102740 2.794812 4.374781 5.182012 5.730529 4.363108 5.485442 6.468432 5.465580 5.584750 6.509424 6.164521 6.863082 6.537608 7.563964 8.144007 8.452754 2.456169 1.770887 0.000000 5.580583 7.191390 4.582696 3.931128 3.753008 2.741848 2.177979 3.560870 1.103577 3.494243 3.490041 5.936733 4.583682 3.493732 4.933499 6.948612 6.480492 4.825661 5.955410 4.754687 5.842072 5.898378 6.099780 6.983268 7.096425 2.540601 1.805464 1.791716 0.000000 7.086818 6.499703 2.117665 2.440008 5.777511 4.620341 4.066551 4.550078 4.982489 2.568561 5.507189 1.105851 6.553357 5.265555 4.356862 2.191357 2.178971 5.733418 4.937144 7.303776 7.189996 5.583486 8.490096 8.382395 8.972584 4.545853 4.898561 5.111122 5.997088 0.000000 2.920563 4.593616 4.724845 4.449485 4.841104 2.719989 3.167010 2.185203 2.782315 3.969213 3.855059 5.947655 4.331218 1.092005 3.446510 6.555588 7.045405 2.166527 3.924055 3.915854 5.732226 3.423979 5.087300 6.584700 6.316476 4.116060 2.249065 3.816097 2.758068 5.804842 0.000000 5.721366 4.591340 2.851041 4.705999 3.860474 2.684288 3.708430 2.170945 4.972879 3.646357 2.946917 3.725183 3.060191 3.437636 1.092534 3.334680 4.980185 3.912696 2.177681 3.654211 3.588820 3.424411 4.546215 4.481544 4.898493 4.179482 5.056427 5.804999 5.371645 4.206436 4.343671 0.000000 8.582816 7.119458 3.401913 4.862465 6.575927 5.896189 5.811168 5.735392 7.060476 4.560460 6.346791 2.168106 7.035843 6.740187 4.942213 1.104916 2.831615 7.022572 5.344391 7.926622 7.218564 6.393999 8.850564 8.209573 8.974773 6.071297 7.099367 7.322842 7.939008 2.559773 7.522936 4.352222 0.000000 6.988300 5.464125 2.673160 4.377736 5.642511 4.580057 4.824792 4.155612 6.072559 3.815657 5.121125 2.182778 5.644854 5.149171 3.213973 1.103546 3.524062 5.356481 3.561659 6.362226 5.984884 4.666050 7.259275 6.917191 7.504168 5.283417 6.021238 6.572278 6.852580 2.514826 6.031130 2.725483 1.789828 0.000000 8.351122 7.021171 2.666006 4.771638 5.075256 4.800514 4.940309 4.877133 6.384254 4.045581 4.930271 2.180674 5.540959 6.119564 4.099583 1.104446 2.830717 6.628958 4.845819 6.581996 5.560812 6.076676 7.472113 6.578978 7.468101 5.013157 6.632589 6.754414 7.098235 3.107119 6.883335 3.238142 1.790776 1.795431 0.000000 9.566238 8.856481 3.440707 4.080483 6.473936 6.193963 5.500603 6.531591 6.564006 4.147011 6.656375 2.174215 7.767475 7.489573 6.273146 2.840098 1.105384 8.122090 7.038271 8.825421 8.049007 7.915358 9.971366 9.282837 10.176309 5.478019 6.803930 6.422526 7.517984 2.546522 7.963788 5.751268 2.652541 3.843385 3.203226 0.000000 8.842445 8.685390 2.742454 2.774465 5.428909 5.175890 4.176591 5.765097 5.073300 2.935349 5.716560 2.185199 7.032498 6.632654 5.895686 3.521333 1.102770 7.485365 6.860965 8.063581 7.509649 7.583086 9.333768 8.854094 9.686565 4.069931 5.432927 4.781123 6.017959 2.495022 6.896439 5.525263 3.836228 4.352639 3.834385 1.787154 0.000000 9.362554 8.774376 2.716272 3.984316 4.944058 5.165002 4.579622 5.793348 5.842556 3.581923 5.323250 2.183419 6.441487 6.939588 5.628926 2.825672 1.104232 7.785738 6.662237 7.638518 6.596428 7.659009 8.766687 7.869373 8.869093 4.284750 6.326856 5.781069 6.635356 3.097689 7.368664 4.954318 3.185041 3.834225 2.636347 1.792330 1.797316 0.000000 4.953518 2.630308 4.785547 6.126822 6.286945 4.662545 5.661073 3.452849 6.571192 5.405724 5.203658 5.188898 4.947614 3.926104 2.189882 4.493330 6.669650 3.430289 1.093768 4.888714 5.486863 2.159968 5.359804 5.894124 5.835031 6.403991 6.251034 7.473631 6.991298 5.250356 5.017327 2.537876 5.156324 3.436312 4.760415 7.186193 7.272255 6.899209 0.000000 4.758695 5.320193 5.481767 6.301974 3.933516 2.866657 4.190573 2.685992 4.541989 5.315965 2.815501 6.872116 2.185226 2.837625 3.397140 7.033193 7.914483 3.631025 4.072838 1.093973 3.444499 4.165696 2.170826 3.921975 3.437785 4.622022 4.669973 5.604403 4.098067 7.168741 2.975509 3.900607 8.106385 6.497543 6.921484 8.905467 8.024805 7.842606 4.922522 0.000000 8.441056 7.877917 4.956793 6.859418 2.616316 3.943452 4.927464 4.622579 6.185819 5.611459 2.657534 6.062202 2.168618 5.871538 4.482011 5.843477 6.558664 6.792127 5.631199 3.433949 1.094789 6.680454 3.917581 2.185056 3.445558 4.545252 6.841606 6.866992 6.075332 6.942080 6.302521 3.780912 6.820955 5.816126 5.077158 7.467273 6.981261 5.909263 5.935869 4.340112 0.000000 6.123953 6.104220 7.527240 8.665322 5.721376 5.169852 6.588498 4.823454 7.031899 7.620163 4.741902 8.805908 3.443528 4.961548 4.970330 8.625386 9.895478 5.236140 5.226780 2.173377 3.918697 5.354434 1.095379 3.441168 2.180045 6.905465 7.136381 8.084647 6.527743 9.187548 5.241219 5.299490 9.643293 7.981960 8.362525 10.829734 10.168025 9.703354 5.715658 2.493300 5.012573 0.000000 9.277145 8.405452 7.155644 9.088536 4.936733 5.849196 7.097771 6.118838 8.212994 7.838628 4.668441 8.184827 3.446119 7.147718 5.754389 7.670632 8.849216 7.764410 6.494078 3.923591 2.174153 7.463751 3.441161 1.095396 2.180898 6.877522 8.731445 9.031172 7.947823 9.006906 7.649254 5.196630 8.572362 7.417849 6.897657 9.678558 9.373199 8.221876 6.578697 5.017327 2.518547 4.348201 0.000000 8.314761 7.631053 8.203818 9.831274 6.111494 6.309888 7.743465 6.196278 8.546400 8.646927 5.433946 9.352140 3.932978 6.792827 5.953243 8.890956 10.288512 7.134565 6.323740 3.442683 3.440693 6.907783 2.180350 2.181878 1.095686 7.800159 8.847863 9.521909 8.124188 9.964882 7.235663 5.825624 9.839658 8.368849 8.351499 11.159901 10.736205 9.864979 6.482281 4.340661 4.353884 2.512344 2.514501 0.000000 0.1952613 0.1776191 0.1242978 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= 282 283 283 284 285 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 16075 LenP2D= 49814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 284 285 285 285 285 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1573.69622291399 -1573.58890361725 0.107319296738 -1573.96980998247 -0.380906365225 -1574.04980089320 -0.079990910727 -1574.21607014194 -0.166269248735 -1574.22559798537 -0.009527843432 -1574.22782215297 -0.002224167597 -1574.22832865984 -0.000506506873 -1574.22839474390 -0.000066084066 -1574.22839989548 -0.000005151574 -1574.22852465248 -0.000124756999 -1574.22852542835 -0.000000775879 -1574.22852539463 0.000000033726 -1574.22852588205 -0.000000487422 -1574.22852590101 -0.000000018962 -1574.22852590355 -0.000000002537 -1574.22852590409 -0.000000000541 -1574.22852590406 0.000000000030 -1574.22852590398 0.000000000082 -1574.22852590 19 1.569407890557e+03 -8.504552990569e+03 2.956581590722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471464. IVT= 285630 IEndB= 285630 NGot= 4160749568 MDV= 3194376993 LenX= 3194376993 LenY= 3194288936 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.75284401e-01 5.83703082e-02 8.08221755e-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 40 41 42 43 44 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019568281 0.026804756 -0.026606330 -0.014418286 0.040060841 0.012660702 -0.017417628 -0.025850867 0.004936663 0.015057583 0.032916320 -0.011524242 0.035181619 -0.044886116 -0.021752596 -0.035872937 -0.012696009 0.020200164 0.009819296 -0.012693520 -0.012383449 0.020572767 -0.062854311 -0.022352277 0.003780414 0.003488352 -0.014282275 -0.024956118 -0.014426413 -0.004124612 0.000990229 0.040491109 0.007871710 0.034778991 0.017283124 0.015996791 0.015189585 0.015387823 -0.002054708 -0.014611816 0.024624698 -0.017183911 0.002579454 0.017244944 0.034816688 -0.009864630 -0.006085154 0.002823027 0.006338627 -0.000931959 -0.007980164 0.007043326 -0.010402843 0.007164524 0.002666115 0.003580837 0.013455423 -0.012287743 0.003630872 -0.012544473 -0.001557976 -0.002522972 0.018056268 0.013428168 -0.031548747 -0.003101582 -0.009165881 0.001487882 -0.008326042 -0.001718474 -0.002675485 0.012058657 -0.012227902 0.002729129 0.004918634 -0.001621313 -0.006160941 0.004881737 0.000029033 0.005990321 0.001474050 0.005520810 -0.000809816 -0.003415134 -0.002818543 -0.005797937 0.000713681 -0.000160105 0.007988175 -0.001818255 -0.000470641 -0.001599023 -0.003511193 0.002612810 -0.004919190 0.000469033 0.004728749 0.002986536 -0.000062291 -0.003069646 0.002620858 0.005435129 0.001785505 -0.006377605 -0.001406224 0.004922559 0.000826252 0.002391042 -0.001532828 0.005180264 -0.003754083 0.000666499 -0.007420889 0.001827462 -0.000738057 0.004359179 0.004784708 0.002604715 0.000109980 -0.005959611 0.005793328 -0.001501389 0.002424458 -0.004902311 0.001560312 -0.004101069 -0.001122772 -0.000605758 0.006462760 -0.005986293 0.001414381 0.002421210 0.062854311 0.014704205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1574.27688671960 -1574.27696665887 -0.000079939269 -1574.27717887885 -0.000212219980 -1574.27717355713 0.000005321716 -1574.27718016026 -0.000006603128 -1574.27718011515 0.000000045116 -1574.27718027789 -0.000000162745 -1574.27718029569 -0.000000017802 -1574.27718029678 -0.000000001084 -1574.27718029689 -0.000000000112 -1574.27718029702 -0.000000000126 -1574.27718030 11 1.567573069372e+03 -8.427181435002e+03 2.919049073227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471464. IVT= 285630 IEndB= 285630 NGot= 4160749568 MDV= 3194376993 LenX= 3194376993 LenY= 3194288936 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722623 -24.294692 -18.809486 -18.766801 -18.748675 -14.054749 -10.034041 -10.016838 -10.014551 -9.991849 -9.976525 -9.970473 -9.962509 -9.943822 -9.942197 -9.937620 -9.932428 -9.922700 -9.921365 -9.919720 -9.918979 -9.918538 -9.901160 -9.899020 -9.895697 -9.201402 -7.027668 -7.013279 -7.012703 -1.125711 -1.012334 -0.962973 -0.935295 -0.880900 -0.830488 -0.790942 -0.783163 -0.737654 -0.719503 -0.710861 -0.696836 -0.688453 -0.684098 -0.635610 -0.616517 -0.598758 -0.593419 -0.578361 -0.560397 -0.548665 -0.522542 -0.509603 -0.500127 -0.493423 -0.481616 -0.466126 -0.449838 -0.437518 -0.425732 -0.420775 -0.418201 -0.416391 -0.414581 -0.410833 -0.402091 -0.397869 -0.394415 -0.386582 -0.377622 -0.372958 -0.367514 -0.363568 -0.360335 -0.355901 -0.354233 -0.349527 -0.345394 -0.334373 -0.327687 -0.326426 -0.324099 -0.322886 -0.315659 -0.313618 -0.308880 -0.295501 -0.285356 -0.262950 -0.260793 -0.247639 -0.242246 -0.241195 -0.234651 -0.216574 -0.214175 -0.084007 -0.070197 -0.064838 -0.055955 -0.048445 -0.041665 -0.011036 0.046217 0.052684 0.062563 0.068887 0.083122 0.086707 0.088862 0.090675 0.105119 0.110647 0.115506 0.119104 0.120933 0.123870 0.127897 0.131610 0.133846 0.139049 0.143067 0.152064 0.152855 0.159021 0.163485 0.169256 0.173002 0.176958 0.184801 0.189033 0.191178 0.195368 0.199570 0.204078 0.205566 0.215840 0.224911 0.237138 0.243068 0.246098 0.252895 0.258875 0.262217 0.268108 0.272501 0.274894 0.281805 0.284605 0.291801 0.294704 0.298359 0.306768 0.318610 0.319484 0.321703 0.329632 0.330968 0.337522 0.343082 0.347877 0.350491 0.355510 0.358524 0.364345 0.369214 0.374143 0.376353 0.381152 0.383767 0.389283 0.392831 0.400119 0.401972 0.411879 0.415804 0.418208 0.425910 0.436715 0.439747 0.451447 0.454001 0.460309 0.465021 0.471890 0.489337 0.492791 0.504986 0.509277 0.514952 0.524267 0.535470 0.545745 0.553681 0.571369 0.585516 0.592045 0.599696 0.609561 0.619528 0.621960 0.626729 0.631285 0.650449 0.660489 0.676849 0.690424 0.699828 0.709507 0.719365 0.736066 0.749438 0.766391 0.777641 0.793168 0.825992 0.833938 0.840049 0.860323 0.864601 0.874409 0.896192 0.904158 0.910367 0.914315 0.920903 0.928467 0.940428 0.949582 0.962677 0.967323 0.974579 0.982443 0.995416 1.000641 1.025476 1.031548 1.042569 1.057495 1.067615 1.080438 1.084667 1.095785 1.096523 1.105854 1.113035 1.116332 1.136850 1.139319 1.149508 1.172510 1.178551 1.221436 1.226554 1.250252 1.259784 1.279819 1.300466 1.338241 1.363634 1.459293 1.475253 1.492025 1.562154 1.676041 1.684800 1.795970 1.933459 5.860797 5.891855 5.893589 8.814976 22.240180 22.315295 22.415188 22.476737 22.498269 22.506973 22.540728 22.544793 22.574350 22.582878 22.598421 22.618516 22.626632 22.647981 22.658066 22.666748 22.681139 22.755086 22.767646 31.553449 41.513748 41.540349 41.572557 52.976954 217.720083 137.016889 37.167552 29.115374 29.116841 29.117238 22.045483 15.956429 15.956718 15.956320 15.955334 15.956062 15.960752 15.957127 15.953216 15.954295 15.953950 15.953709 15.954212 15.956060 15.955748 15.955411 15.954923 15.956016 15.956173 15.956179 21.398451 20.478781 20.498055 20.498419 3.663686 2.470721 2.412930 2.803233 2.043050 2.033068 1.506894 2.241837 1.576745 1.570251 1.793023 1.862542 1.626110 1.866240 1.366971 1.528761 1.860821 1.561749 1.679967 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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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74384 1.22400 0.97488 1.00986 1.09357 0.92334 1.80050 1.79248 1.79423 0.22782 0.22795 0.22786 0.89107 0.79440 0.81645 0.92771 0.75139 0.78150 1.13099 0.86130 1.02816 0.91478 1.38002 1.14771 1.38730 0.49173 0.36397 0.47078 1.13242 0.85924 0.94910 0.91790 1.14076 1.23350 1.03626 0.35722 0.44924 0.20247 1.13253 0.85915 0.97667 0.85215 1.12470 1.02210 1.22947 0.30370 0.33972 0.38979 1.13253 0.85917 0.97221 0.87276 1.19126 1.09096 1.09145 0.37794 0.27524 0.40010 1.15919 0.83098 0.81097 0.77338 1.02545 0.94661 1.10340 0.25287 0.05851 0.31645 1.17432 0.81397 0.72961 0.61061 0.77116 0.98147 0.85584 0.04500 0.14727 0.03138 1.17435 0.81402 0.75761 0.37605 0.82939 0.82290 0.92427 0.18191 -0.07643 -0.19697 1.17422 0.81432 0.72466 0.70877 0.93674 0.92923 0.85121 0.22415 0.20490 0.13029 1.17465 0.81388 0.80567 0.25879 0.87649 0.75838 0.79751 0.07755 0.14257 0.05217 1.17454 0.81391 0.79054 0.26703 0.86832 0.83455 0.78135 0.12345 0.06241 0.16366 1.17452 0.81406 0.75168 0.53570 0.73527 0.92843 0.85491 0.03236 0.11350 0.01665 1.17435 0.81389 0.75328 0.44619 0.87879 0.86669 0.86150 -0.06514 0.00906 -0.00395 1.17435 0.81396 0.75116 0.53558 0.78895 0.88745 0.95160 0.19957 0.00976 0.21119 1.17439 0.81396 0.75794 0.53072 0.77894 0.91653 0.91685 0.18944 0.09246 0.09832 1.17422 0.81431 0.72567 0.69928 0.92287 0.93150 0.86484 0.20943 0.22728 0.12785 1.17423 0.81434 0.72689 0.68534 0.88894 0.89212 0.93832 0.16173 0.16290 0.23599 1.17441 0.81397 0.73684 0.72380 0.84485 0.86069 0.85794 0.23668 0.08825 -0.02512 1.17434 0.81412 0.75090 0.55048 0.79398 0.89914 0.94092 0.23012 0.03020 0.15920 1.17439 0.81395 0.75442 0.55227 0.89867 0.84048 0.86952 0.01158 0.18719 0.22380 1.17440 0.81400 0.75479 0.56142 0.92082 0.83880 0.84528 0.14755 0.18307 0.13087 1.17447 0.81395 0.77716 0.29956 0.85096 0.73084 0.91794 0.15833 0.02467 -0.15423 1.17441 0.81414 0.75536 0.52364 0.91353 0.84158 0.85088 0.11513 0.16384 0.08281 1.17441 0.81414 0.75530 0.52801 0.89378 0.84532 0.86684 -0.01299 0.17335 0.18791 1.17444 0.81415 0.75777 0.53601 0.91689 0.82749 0.85192 0.12936 0.10457 0.11626 0.49621 0.21248 0.51081 0.25470 0.50726 0.24634 0.50899 0.26670 0.51282 0.25137 0.50997 0.20282 0.51131 0.22079 0.50761 0.27731 0.51056 0.25723 0.50810 0.26749 0.50761 0.27830 0.50888 0.23843 0.50771 0.26698 0.50811 0.22691 0.51660 0.23287 0.51216 0.22055 0.51537 0.25158 0.51541 0.25207 0.51533 0.25167 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 40 41 42 43 44 Cl F O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.002853 -0.176746 -0.278114 -0.229988 -0.263620 -0.277808 -0.160630 0.392884 -0.698487 0.242328 0.120235 0.042922 0.265337 -0.323567 -0.269554 -0.697257 -0.680791 -0.312315 -0.343403 -0.326266 -0.371007 0.406358 -0.235311 -0.226079 -0.228863 0.291307 0.234494 0.246405 0.224308 0.235808 0.287206 0.267898 0.215073 0.232203 0.224416 0.214089 0.252699 0.225310 0.264982 0.250531 0.267288 0.233055 0.232526 0.232999 0.00000 -1.42119031e-01 -2.77339378e-01 1.14796912e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3612 -0.7049 2.9178 3.0234 -141.6465 -175.5271 -142.6610 2.2913 7.3490 -3.0487 11.6317 -22.2489 10.6172 2.2913 7.3490 -3.0487 -88.0472 -101.2073 73.9514 -9.2094 -50.2480 90.0185 -34.2519 -40.1024 52.6029 27.2359 -5282.9432 -4860.1245 -2164.2026 6.6364 315.2726 121.7198 279.5878 189.2133 406.8198 -1712.3417 -1303.5983 -1053.9762 113.6838 21.6834 28.2859 0 -1574.2771803 6.514E-9 2.03E-5 8.6478809,-16.5414936,7.8936127,1.703507,5.4637826,-2.2666647 C01 [X(C19H19Cl1F1N1O3)] -0.142119 -0.2773394 1.1479691 @ -0.000003553 0.000007150 -0.000004232 -0.000001847 -0.000004101 -0.000005741 -0.000029711 0.000018943 -0.000007303 0.000043813 0.000028175 -0.000041200 0.000026915 -0.000029025 -0.000000169 -0.000064147 0.000031373 0.000066545 0.000069527 0.000050908 -0.000033953 0.000012779 -0.000020116 -0.000043943 -0.000001315 -0.000024398 -0.000002905 -0.000100340 -0.000042254 0.000012037 -0.000012548 0.000002536 -0.000038263 0.000035364 -0.000023058 0.000028643 -0.000015077 0.000005882 0.000029528 0.000005406 -0.000014520 0.000018617 -0.000006907 0.000011682 0.000020030 -0.000017773 -0.000027506 -0.000030131 0.000020019 -0.000017377 -0.000011692 -0.000002778 0.000001791 -0.000011978 0.000003446 -0.000002436 0.000003080 0.000014489 -0.000002742 -0.000006311 0.000005019 -0.000005770 -0.000002158 0.000003094 0.000004990 0.000027754 -0.000011273 0.000001159 0.000011647 0.000007354 0.000000270 0.000004883 -0.000004723 0.000003862 -0.000002331 0.000003879 -0.000031195 -0.000000824 -0.000011262 0.000007971 -0.000001939 0.000000088 0.000008102 0.000007587 -0.000003532 0.000003665 0.000003125 0.000000447 0.000015587 0.000002965 -0.000001442 0.000006448 -0.000008027 0.000010410 -0.000001228 0.000001260 0.000009149 0.000013781 0.000002660 0.000000669 0.000000438 -0.000009083 0.000010443 0.000008410 0.000008602 0.000003871 -0.000000529 -0.000002567 0.000000099 0.000009805 0.000004656 -0.000003110 0.000003597 0.000003715 -0.000001063 0.000000763 0.000002128 0.000000716 0.000004118 -0.000003589 0.000000697 -0.000002787 -0.000000714 0.000001179 0.000000609 -0.000000382 0.000001742 -0.000000974 0.000004404 0.000001786 -0.000002000 0.000005569 344.6596031999997 AuxInfo=1/0/N:16,17,9,25,23,24,20,21,15,19,14,12,7,13,8,18,22,11,10,1,2,6,5,4,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44ClFOO1O1NCC3CC3C3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s4s7;s5s6;s3;s11;s8;s8;s12;s12;s1s14;s15;s13;s13;s2s18s19;s20;s21;s23s24;s7;s9;s9;s9;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000092366 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H19ClFNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.6596031999997 0 1 AuxInfo=1/0/N:16,17,9,25,23,24,20,21,15,19,14,12,7,13,8,18,22,11,10,1,2,6,5,4,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44ClFOO1O1NCC3CC3C3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s4s7;s5s6;s3;s11;s8;s8;s12;s12;s1s14;s15;s13;s13;s2s18s19;s20;s21;s23s24;s7;s9;s9;s9;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28675.inp" -scrdir="/scratch/" chk=000092366-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 000092366 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 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 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 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| 0.000167 0.000047 0.066989 0.025856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.567038e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2366.2821234760 296 688 296 95 95 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 44 44 44 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 0 0 0 0 0 344.6596031999997 AuxInfo=1/0/N:16,17,9,25,23,24,20,21,15,19,14,12,7,13,8,18,22,11,10,1,2,6,5,4,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44ClFOO1O1NCC3CC3C3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s4s7;s5s6;s3;s11;s8;s8;s12;s12;s1s14;s15;s13;s13;s2s18s19;s20;s21;s23s24;s7;s9;s9;s9;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.032883 0.000000 6.669128 6.313942 0.000000 6.333415 6.819948 2.333870 0.000000 7.515147 7.744428 3.669731 4.907453 0.000000 5.272552 5.654039 2.785390 3.629687 2.333404 0.000000 5.821227 6.512070 2.422876 2.471920 2.732802 1.493772 0.000000 4.113419 4.210961 3.153233 3.956632 3.646130 1.443151 2.533401 0.000000 5.469186 6.859640 3.765972 2.840409 3.851054 2.552825 1.540144 3.281536 0.000000 6.127638 6.406614 1.389380 1.253146 3.751874 2.522501 1.538096 3.029992 2.538773 0.000000 6.372980 6.533976 3.451194 4.729481 1.271566 1.413509 2.468747 2.511437 3.578695 3.529209 0.000000 7.507031 6.804273 1.514882 2.789378 5.057385 4.271248 3.831735 4.407779 5.011228 2.473606 4.911695 0.000000 6.443696 6.318056 4.587263 6.049132 2.408709 2.518133 3.861289 2.970073 4.828934 4.845179 1.504831 5.945942 0.000000 2.793228 3.714469 4.232908 4.365674 4.750683 2.482444 3.220341 1.417713 3.318074 3.761761 3.633180 5.377667 3.972793 0.000000 4.629004 3.702354 3.179783 4.547301 4.223302 2.475761 3.555371 1.418078 4.558921 3.604459 3.122727 4.129254 3.228422 2.453170 0.000000 7.811050 6.510796 2.423547 4.190963 5.522154 4.811432 4.811838 4.701157 6.123835 3.678667 5.246854 1.529651 5.952868 5.782787 3.958383 0.000000 8.854315 8.327530 2.473734 3.288045 5.399591 5.160771 4.444172 5.619486 5.565102 3.170230 5.603488 1.534743 6.774487 6.619183 5.489837 2.571420 0.000000 1.808688 2.430627 5.089085 5.228545 6.017361 3.765890 4.517621 2.443190 4.599105 4.773218 4.837893 5.987789 4.923778 1.406909 2.820367 6.179029 7.373862 0.000000 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6.468432 5.465581 5.584749 6.509424 6.164521 6.863082 6.537608 7.563963 8.144007 8.452753 2.456169 1.770887 0.000000 5.580584 7.191389 4.582696 3.931128 3.753008 2.741848 2.177978 3.560870 1.103577 3.494243 3.490041 5.936733 4.583683 3.493731 4.933498 6.948611 6.480492 4.825661 5.955411 4.754687 5.842073 5.898377 6.099779 6.983268 7.096426 2.540602 1.805463 1.791716 0.000000 7.086818 6.499703 2.117665 2.440007 5.777511 4.620342 4.066552 4.550078 4.982489 2.568561 5.507189 1.105852 6.553357 5.265554 4.356863 2.191357 2.178971 5.733418 4.937145 7.303777 7.189997 5.583485 8.490096 8.382395 8.972585 4.545853 4.898562 5.111122 5.997088 0.000000 2.920563 4.593615 4.724845 4.449485 4.841103 2.719989 3.167010 2.185203 2.782315 3.969212 3.855059 5.947654 4.331219 1.092005 3.446509 6.555588 7.045405 2.166526 3.924055 3.915854 5.732227 3.423979 5.087299 6.584700 6.316476 4.116061 2.249065 3.816097 2.758068 5.804842 0.000000 5.721367 4.591340 2.851041 4.705999 3.860474 2.684288 3.708430 2.170945 4.972880 3.646358 2.946917 3.725183 3.060191 3.437635 1.092535 3.334680 4.980185 3.912696 2.177682 3.654211 3.588820 3.424411 4.546215 4.481544 4.898494 4.179482 5.056428 5.804999 5.371646 4.206437 4.343672 0.000000 8.582816 7.119457 3.401913 4.862465 6.575927 5.896189 5.811168 5.735392 7.060476 4.560460 6.346791 2.168106 7.035842 6.740186 4.942213 1.104916 2.831615 7.022571 5.344392 7.926622 7.218564 6.393999 8.850564 8.209572 8.974773 6.071297 7.099367 7.322842 7.939008 2.559774 7.522936 4.352222 0.000000 6.988300 5.464124 2.673160 4.377736 5.642511 4.580058 4.824792 4.155612 6.072560 3.815657 5.121125 2.182778 5.644853 5.149171 3.213973 1.103546 3.524063 5.356481 3.561660 6.362226 5.984885 4.666049 7.259275 6.917190 7.504169 5.283417 6.021238 6.572278 6.852580 2.514826 6.031130 2.725483 1.789827 0.000000 8.351122 7.021170 2.666007 4.771638 5.075256 4.800515 4.940310 4.877133 6.384254 4.045582 4.930271 2.180674 5.540958 6.119564 4.099582 1.104446 2.830717 6.628957 4.845819 6.581996 5.560812 6.076676 7.472113 6.578978 7.468101 5.013157 6.632590 6.754414 7.098235 3.107119 6.883335 3.238141 1.790776 1.795430 0.000000 9.566239 8.856480 3.440707 4.080482 6.473936 6.193963 5.500603 6.531590 6.564005 4.147010 6.656374 2.174215 7.767474 7.489572 6.273146 2.840098 1.105383 8.122090 7.038271 8.825421 8.049007 7.915357 9.971365 9.282837 10.176309 5.478018 6.803931 6.422526 7.517983 2.546522 7.963788 5.751268 2.652541 3.843385 3.203227 0.000000 8.842446 8.685390 2.742454 2.774465 5.428909 5.175891 4.176591 5.765098 5.073301 2.935349 5.716560 2.185199 7.032497 6.632654 5.895687 3.521333 1.102770 7.485365 6.860966 8.063582 7.509650 7.583086 9.333767 8.854094 9.686566 4.069931 5.432927 4.781123 6.017959 2.495023 6.896439 5.525264 3.836228 4.352640 3.834386 1.787154 0.000000 9.362555 8.774376 2.716272 3.984316 4.944058 5.165002 4.579622 5.793348 5.842556 3.581924 5.323250 2.183419 6.441486 6.939587 5.628926 2.825672 1.104232 7.785738 6.662238 7.638518 6.596428 7.659009 8.766687 7.869372 8.869093 4.284749 6.326856 5.781069 6.635355 3.097690 7.368664 4.954318 3.185041 3.834226 2.636348 1.792330 1.797316 0.000000 4.953517 2.630307 4.785547 6.126822 6.286945 4.662545 5.661073 3.452849 6.571192 5.405724 5.203659 5.188898 4.947614 3.926103 2.189882 4.493330 6.669650 3.430289 1.093768 4.888715 5.486864 2.159968 5.359803 5.894124 5.835031 6.403991 6.251034 7.473631 6.991298 5.250357 5.017327 2.537876 5.156324 3.436312 4.760415 7.186194 7.272255 6.899210 0.000000 4.758695 5.320192 5.481767 6.301974 3.933516 2.866656 4.190573 2.685992 4.541989 5.315965 2.815501 6.872115 2.185226 2.837624 3.397139 7.033193 7.914483 3.631025 4.072838 1.093973 3.444500 4.165695 2.170826 3.921975 3.437785 4.622022 4.669973 5.604402 4.098067 7.168741 2.975508 3.900607 8.106385 6.497543 6.921483 8.905466 8.024805 7.842605 4.922521 0.000000 8.441056 7.877917 4.956794 6.859418 2.616316 3.943452 4.927464 4.622579 6.185820 5.611460 2.657534 6.062202 2.168618 5.871538 4.482011 5.843478 6.558664 6.792126 5.631199 3.433949 1.094789 6.680454 3.917580 2.185056 3.445558 4.545252 6.841606 6.866991 6.075332 6.942081 6.302521 3.780912 6.820955 5.816127 5.077158 7.467273 6.981261 5.909263 5.935870 4.340112 0.000000 6.123953 6.104220 7.527240 8.665322 5.721376 5.169852 6.588498 4.823454 7.031899 7.620162 4.741902 8.805908 3.443528 4.961548 4.970330 8.625386 9.895478 5.236140 5.226780 2.173377 3.918697 5.354434 1.095379 3.441168 2.180045 6.905465 7.136381 8.084647 6.527743 9.187548 5.241219 5.299490 9.643293 7.981960 8.362524 10.829734 10.168025 9.703354 5.715658 2.493300 5.012573 0.000000 9.277145 8.405451 7.155645 9.088536 4.936733 5.849197 7.097771 6.118838 8.212994 7.838629 4.668441 8.184827 3.446118 7.147717 5.754389 7.670632 8.849216 7.764410 6.494078 3.923591 2.174153 7.463751 3.441161 1.095396 2.180897 6.877522 8.731445 9.031172 7.947823 9.006907 7.649254 5.196630 8.572362 7.417849 6.897657 9.678558 9.373199 8.221876 6.578697 5.017327 2.518547 4.348201 0.000000 8.314761 7.631053 8.203819 9.831274 6.111494 6.309889 7.743466 6.196279 8.546401 8.646928 5.433946 9.352140 3.932979 6.792827 5.953244 8.890957 10.288512 7.134566 6.323741 3.442684 3.440693 6.907784 2.180351 2.181879 1.095686 7.800159 8.847864 9.521909 8.124189 9.964883 7.235664 5.825625 9.839658 8.368849 8.351500 11.159902 10.736205 9.864979 6.482282 4.340662 4.353884 2.512345 2.514500 0.000000 C19H19ClFNO3 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 0 0 0 0 0 344.6596031999997 AuxInfo=1/0/N:16,17,9,25,23,24,20,21,15,19,14,12,7,13,8,18,22,11,10,1,2,6,5,4,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44ClFOO1O1NCC3CC3C3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s4s7;s5s6;s3;s11;s8;s8;s12;s12;s1s14;s15;s13;s13;s2s18s19;s20;s21;s23s24;s7;s9;s9;s9;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1952613 0.1776191 0.1242978 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= 18528 NPrTT= 94109 LenC2= 16075 LenP2D= 49814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 284 284 285 285 286 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1573.77834265334 -1572.98919349022 0.789149163117 -1573.78715236071 -0.797958870495 -1574.11131082692 -0.324158466211 -1574.22522091592 -0.113910089000 -1574.26530243200 -0.040081516074 -1574.27569874045 -0.010396308455 -1574.27706842289 -0.001369682431 -1574.27720258145 -0.000134158561 -1574.27721631174 -0.000013730292 -1574.27714844160 0.000067870136 -1574.27714411608 0.000004325524 -1574.27714954859 -0.000005432509 -1574.27714949885 0.000000049735 -1574.27714964250 -0.000000143652 -1574.27714965922 -0.000000016719 -1574.27714966005 -0.000000000824 -1574.27714966016 -0.000000000117 -1574.27714966017 -0.000000000006 -1574.27714966 19 1.567573174172e+03 -8.427181294167e+03 2.919048846859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471952. IVT= 286118 IEndB= 286118 NGot= 4160749568 MDV= 3194376505 LenX= 3194376505 LenY= 3194288448 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= 43956 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979198910. 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.86D+02 8.09D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.74D+02 2.99D+00. 132 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 5.10D-01 1.28D-01. 132 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 2.94D-04 1.62D-03. 93 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 7.25D-08 2.66D-05. 14 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 7.80D-12 3.22D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 2.61D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 638 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.268 -10.630 252.819 -13.276 -23.276 200.129 397.047 -57.328 493.812 -43.543 -57.983 381.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4382S 2017-06-20T03:07:48.000+02:00 -100.72263 -24.29470 -18.80947 -18.76680 -18.74867 -14.05473 -10.03404 -10.01684 -10.01454 -9.99186 -9.97655 -9.97047 -9.96251 -9.94384 -9.94221 -9.93764 -9.93243 -9.92270 -9.92137 -9.91972 -9.91898 -9.91854 -9.90115 -9.89902 -9.89569 -9.20141 -7.02767 -7.01328 -7.01271 -1.12572 -1.01233 -0.96297 -0.93529 -0.88090 -0.83049 -0.79094 -0.78317 -0.73765 -0.71950 -0.71087 -0.69684 -0.68845 -0.68410 -0.63561 -0.61651 -0.59876 -0.59343 -0.57836 -0.56040 -0.54866 -0.52255 -0.50960 -0.50013 -0.49342 -0.48162 -0.46613 -0.44984 -0.43752 -0.42574 -0.42077 -0.41820 -0.41640 -0.41458 -0.41084 -0.40209 -0.39787 -0.39441 -0.38658 -0.37762 -0.37296 -0.36752 -0.36357 -0.36033 -0.35590 -0.35423 -0.34953 -0.34539 -0.33438 -0.32769 -0.32643 -0.32410 -0.32289 -0.31566 -0.31362 -0.30889 -0.29550 -0.28536 -0.26295 -0.26080 -0.24764 -0.24225 -0.24119 -0.23465 -0.21657 -0.21418 -0.08401 -0.07021 -0.06484 -0.05596 -0.04845 -0.04167 -0.01104 0.04623 0.05267 0.06255 0.06888 0.08312 0.08671 0.08886 0.09067 0.10512 0.11065 0.11551 0.11911 0.12093 0.12387 0.12789 0.13160 0.13384 0.13905 0.14306 0.15206 0.15285 0.15904 0.16350 0.16926 0.17299 0.17695 0.18480 0.18903 0.19116 0.19534 0.19955 0.20406 0.20554 0.21582 0.22490 0.23708 0.24305 0.24610 0.25286 0.25888 0.26223 0.26809 0.27247 0.27489 0.28183 0.28462 0.29178 0.29469 0.29837 0.30677 0.31860 0.31946 0.32169 0.32966 0.33097 0.33757 0.34309 0.34787 0.35050 0.35550 0.35853 0.36434 0.36922 0.37415 0.37634 0.38115 0.38376 0.38929 0.39282 0.40011 0.40199 0.41188 0.41580 0.41820 0.42592 0.43669 0.43974 0.45136 0.45399 0.46028 0.46505 0.47185 0.48934 0.49279 0.50501 0.50929 0.51494 0.52428 0.53551 0.54574 0.55373 0.57139 0.58553 0.59207 0.59968 0.60957 0.61956 0.62195 0.62675 0.63127 0.65045 0.66049 0.67685 0.69042 0.69985 0.70951 0.71938 0.73609 0.74945 0.76641 0.77759 0.79314 0.82603 0.83394 0.84002 0.86031 0.86462 0.87439 0.89619 0.90415 0.91036 0.91432 0.92089 0.92845 0.94042 0.94957 0.96268 0.96734 0.97459 0.98243 0.99542 1.00063 1.02547 1.03154 1.04253 1.05746 1.06761 1.08044 1.08465 1.09579 1.09652 1.10586 1.11304 1.11633 1.13683 1.13934 1.14948 1.17250 1.17854 1.22143 1.22654 1.25023 1.25978 1.27984 1.30045 1.33824 1.36363 1.45925 1.47521 1.49204 1.56216 1.67603 1.68481 1.79598 1.93345 5.86079 5.89187 5.89360 8.81498 22.24017 22.31529 22.41518 22.47674 22.49827 22.50696 22.54071 22.54479 22.57435 22.58288 22.59841 22.61852 22.62664 22.64798 22.65806 22.66674 22.68113 22.75507 22.76765 31.55346 41.51375 41.54035 41.57256 52.97695 217.72008 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 40 41 42 43 44 Cl F O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.002860 -0.176745 -0.278183 -0.229933 -0.263628 -0.277789 -0.160437 0.392787 -0.698656 0.242245 0.120269 0.042922 0.265376 -0.323365 -0.269726 -0.697160 -0.680709 -0.312211 -0.343508 -0.326186 -0.371112 0.406427 -0.235370 -0.226028 -0.228842 0.291282 0.234554 0.246441 0.224311 0.235777 0.287149 0.267907 0.215036 0.232172 0.224384 0.214064 0.252686 0.225287 0.265018 0.250471 0.267312 0.233082 0.232502 0.232984 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 F O O O N C C C C C C C C C C C C C C C C C C C -0.002860 -0.176745 -0.278183 -0.229933 -0.263628 -0.277789 0.130845 0.392787 0.006650 0.242245 0.120269 0.278699 0.265376 -0.036216 -0.001819 -0.025567 0.011328 -0.312211 -0.078491 -0.075715 -0.103799 0.406427 -0.002287 0.006475 0.004142 0.00000 -1.58301774e-01 -6.21474278e-01 1.00182079e+00 2.35267729e+02 -1.06303672e+01 2.52819170e+02 -1.32761414e+01 -2.32760169e+01 2.00128703e+02 -7.9588 -1.9096 -0.0011 0.0005 0.0009 4.1009 6.7875 19.4551 28.8420 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1483 19.3268 28.8246 39.1668 42.5016 46.7221 68.8755 78.1408 98.3992 110.0898 122.3385 144.6362 167.8456 181.7682 193.1773 194.4073 204.2301 235.9994 237.3926 242.7095 262.2148 291.2143 309.2430 327.3362 354.6151 373.1882 387.7387 400.0383 406.0190 415.8799 441.9884 453.2506 464.4991 482.7434 522.8669 537.5445 578.6824 613.6978 616.0952 631.0124 670.6349 689.7673 699.5026 701.6307 709.7485 733.9990 773.7975 787.8620 807.4257 821.6352 827.5488 854.4161 874.7194 886.9711 911.4353 928.8693 934.5929 942.3889 946.9604 961.4547 982.2881 990.4975 1002.2341 1025.1853 1029.7976 1046.9272 1082.2708 1084.8019 1098.5228 1106.4031 1131.8158 1152.8328 1158.5127 1169.5123 1174.5532 1188.0687 1190.1250 1204.2055 1241.7214 1262.2934 1292.7615 1313.0795 1317.3764 1328.0061 1333.4232 1352.6021 1366.9925 1381.8351 1381.9374 1390.2255 1395.1819 1395.7888 1433.5105 1456.9188 1465.4505 1466.4168 1472.3829 1478.4140 1479.9803 1482.6096 1487.5036 1551.4239 1580.5339 1591.3571 1603.2200 1609.4420 1622.8031 2957.5583 2989.3526 2992.7642 3003.3115 3029.8834 3085.0361 3092.6400 3096.0624 3105.1831 3105.3213 3108.0165 3130.1757 3140.8814 3153.5771 3163.3206 3166.6153 3172.3920 3185.3044 3188.9334 5.0089 3.5945 6.1304 5.3301 6.1469 5.6819 5.1618 6.4250 4.7025 4.1269 5.2605 5.2963 4.7113 3.8090 1.0506 5.7154 3.2864 2.2705 1.7457 1.8258 2.1153 4.5684 5.2845 4.1513 8.1649 5.8038 4.7513 4.8426 2.8672 3.2916 3.3501 3.9953 4.7813 4.1452 4.9640 4.9355 4.8986 6.4058 8.0069 4.8049 5.7922 6.4183 5.0606 2.1023 2.6154 4.1492 4.0592 2.3566 2.8091 2.0523 4.7352 1.2478 1.5972 2.5765 2.9542 1.2234 1.4611 1.3590 1.3466 2.4871 1.4179 5.7252 1.3335 2.4048 3.2387 2.0947 2.0517 1.8777 2.3160 2.0055 1.3861 3.0822 2.1963 2.7933 1.0543 2.0269 1.1150 2.0515 1.9018 2.1513 4.3321 1.3371 1.3252 1.5109 1.4069 2.5953 3.3911 1.3251 6.4719 1.3396 2.1471 1.4788 2.2402 1.0518 1.0691 1.0479 1.0496 2.1348 2.1976 1.2533 1.0487 9.6975 8.4405 6.5432 7.2453 6.0520 10.6861 1.0801 1.0355 1.0360 1.0354 1.0866 1.0994 1.0987 1.1004 1.0998 1.1000 1.1016 1.0851 1.0886 1.0929 1.0960 1.0894 1.1007 1.0932 1.0965 0.0001 0.0008 0.0030 0.0048 0.0065 0.0073 0.0144 0.0231 0.0268 0.0295 0.0464 0.0653 0.0782 0.0741 0.0231 0.1273 0.0808 0.0745 0.0580 0.0634 0.0857 0.2283 0.2978 0.2621 0.6049 0.4762 0.4209 0.4566 0.2785 0.3354 0.3856 0.4836 0.6078 0.5692 0.7996 0.8403 0.9665 1.4214 1.7906 1.1272 1.5349 1.7992 1.4589 0.6098 0.7763 1.3170 1.4320 0.8618 1.0790 0.8163 1.9106 0.5367 0.7200 1.1943 1.4459 0.6219 0.7519 0.7111 0.7114 1.3545 0.8061 3.3094 0.7892 1.4891 2.0236 1.3527 1.4159 1.3019 1.6467 1.4464 1.0461 2.4134 1.7368 2.2510 0.8570 1.6856 0.9305 1.7528 1.7277 2.0196 4.2657 1.3583 1.3550 1.5699 1.4738 2.7976 3.7335 1.4908 7.2822 1.5255 2.4624 1.6974 2.7123 1.3154 1.3527 1.3277 1.3407 2.7491 2.8361 1.6231 1.3672 13.7522 12.4230 9.7628 10.9721 9.2363 16.5806 5.5665 5.4518 5.4669 5.5026 5.8773 6.1649 6.1916 6.2148 6.2479 6.2497 6.2699 6.2643 6.3272 6.4039 6.4614 6.4363 6.5266 6.5350 6.5698 0.0110 0.3185 0.4798 0.0278 1.5567 0.5026 1.5854 1.9538 0.4556 1.3085 1.5489 3.8913 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