Gaussian 09 GINC-KIMIK2067 CBGUSER 000266117 EM64L-G09RevD.01 4-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 287.1532095999998 0 1 AuxInfo=1/0/N:15,16,11,10,20,21,12,13,14,18,19,9,17,1,2,3,7,8,6,4,5/E:(5,6)(8,9)(10,11)(14,15,16)(17,18)(20,21)/CRV:5.2,6.2,10.3,11.3,17.1,18.1,20.1,21.1/rA:33FFFO1O1NN1N1CCCCCCCCCC3C3C2C2HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s9;s11;s12s15;s1s2s3s12;s4s6s13;s5s6s14;s7s13;s8s14;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26628.inp" -scrdir="/scratch/" chk=000266117.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 000266117 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 19 19 19 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 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 1 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 18 19 33 20 21 10 11 13 14 12 22 23 15 24 25 16 17 26 18 20 27 19 21 28 16 29 30 31 32 1.3443 1.3422 1.3443 1.2059 1.2054 1.4184 1.4251 1.0363 1.1543 1.1541 1.5463 1.544 1.5625 1.5671 1.5389 1.109 1.113 1.5326 1.112 1.1067 1.5391 1.5417 1.1242 1.5335 1.4556 1.1358 1.5321 1.4573 1.1363 1.5325 1.11 1.1083 1.1086 1.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 10 10 10 11 11 13 9 9 9 12 12 22 9 9 9 15 15 24 10 10 10 16 16 17 9 9 9 18 18 20 9 9 9 19 19 21 11 11 11 16 16 29 12 12 12 15 15 31 1 1 1 2 2 3 4 4 6 5 5 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 33 33 11 13 14 13 14 14 12 22 23 22 23 23 15 24 25 24 25 25 16 17 26 17 26 26 18 20 27 20 27 27 19 21 28 21 28 28 16 29 30 29 30 30 15 31 32 31 32 32 2 3 12 3 12 12 6 13 13 6 14 14 126.5261 116.9776 116.4613 109.6963 110.5838 108.9323 109.8328 110.6637 107.0988 111.9338 110.6358 109.0276 110.5252 109.4076 105.0668 112.2042 109.3581 111.4464 108.8601 109.7852 104.9005 110.8252 110.5061 108.9604 110.7333 108.6446 107.0613 112.3327 112.8802 107.9011 108.7525 106.5369 108.1596 113.6718 111.6538 108.2682 109.4184 105.8956 107.5918 111.5855 109.3542 110.597 109.4584 110.4154 105.2264 110.5973 110.6998 110.5332 109.6158 109.6287 105.6473 103.67 103.3394 114.1972 103.6615 116.0242 114.4175 119.9906 123.9905 116.0189 118.6049 124.9665 116.4077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 A66 A67 7 8 7 8 20 21 20 21 13 14 13 14 1 1 1 1 -1 -1 -2 -2 179.5995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4506 179.7295 179.3949 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 19 19 33 33 18 18 33 33 11 11 11 13 13 13 14 14 14 10 10 10 13 13 13 14 14 14 10 10 10 11 11 11 14 14 14 10 10 10 11 11 11 13 13 13 9 9 9 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 17 17 17 26 26 26 10 10 10 16 16 16 26 26 26 9 9 20 20 27 27 9 9 21 21 28 28 11 11 11 29 29 29 30 30 30 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 4 13 4 13 5 14 5 14 12 22 23 12 22 23 12 22 23 15 24 25 15 24 25 15 24 25 18 20 27 18 20 27 18 20 27 19 21 28 19 21 28 19 21 28 16 17 26 16 17 26 16 17 26 16 29 30 16 29 30 16 29 30 15 31 32 15 31 32 15 31 32 1 2 3 1 2 3 1 2 3 4 6 4 6 4 6 5 6 5 6 5 6 12 31 32 12 31 32 12 31 32 -173.7217 6.2348 4.0403 -176.0032 179.1846 -2.395 1.4124 179.8328 -55.1198 -178.8676 66.0644 66.1706 -57.5772 -172.6452 -176.3874 59.8648 -55.2032 54.4364 -66.4594 178.0197 -67.3049 171.7994 56.2785 174.656 53.7603 -61.7606 176.0629 52.6554 -66.8039 -62.7275 173.865 54.4057 57.4996 -65.908 174.6327 -173.6002 62.0244 -56.237 65.7246 -58.6508 -176.9122 -53.9708 -178.3462 63.3924 56.7415 179.8787 -62.7532 -179.4486 -56.3114 61.0567 -64.2229 58.9143 176.2825 -55.6831 -176.9264 67.6452 65.4994 -55.7439 -171.1723 179.8086 58.5653 -56.8631 -56.1861 -177.881 65.4128 -179.1921 59.113 -57.5932 63.4979 -58.197 -174.9032 178.1047 -61.3825 59.3022 -58.7047 61.8081 -177.5072 59.5728 -179.9145 -59.2297 144.9223 -35.0322 -89.3902 90.6553 26.9782 -152.9763 -154.0513 27.641 -28.4787 153.2136 87.2169 -91.0908 55.7875 178.1189 -66.3434 176.9703 -60.6983 54.8394 -67.6438 54.6876 170.2252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10199 LenP2D= 33905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.18D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00388 0.00464 0.00495 0.00538 0.00643 0.00745 0.00821 0.01332 0.01411 0.01772 0.02108 0.02463 0.03366 0.03741 0.04069 0.04184 0.04305 0.04454 0.04614 0.04803 0.04810 0.04832 0.05114 0.05385 0.05538 0.05591 0.05843 0.06180 0.06625 0.06969 0.07469 0.07891 0.07963 0.08022 0.08061 0.08160 0.08221 0.08282 0.08365 0.09315 0.09467 0.10715 0.11641 0.12122 0.13973 0.14804 0.15562 0.15953 0.16699 0.18055 0.19840 0.20811 0.21869 0.24400 0.24817 0.24996 0.25077 0.25455 0.26115 0.26278 0.26968 0.26972 0.27414 0.28447 0.28535 0.28605 0.28967 0.29589 0.30076 0.30621 0.31416 0.32301 0.32449 0.32536 0.32598 0.32651 0.32731 0.32799 0.32925 0.34439 0.36309 0.37359 0.38165 0.41763 0.41930 0.49446 0.53349 0.56275 0.93540 1.02023 1.12496 1.31667 RFO step: Lambda=-2.74806511D-07. 1 2 0.00066060 0.00000095 0.00000096 0.00000028 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 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 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 2.67605 2.68063 2.67736 2.36552 2.36271 2.65589 2.67034 1.94440 2.25449 2.25131 2.93948 2.94541 2.97566 2.98033 2.93213 2.09025 2.09122 2.92269 2.09299 2.09165 2.93107 2.88120 2.09438 2.92612 2.79016 2.08677 2.92791 2.78384 2.10421 2.91723 2.08830 2.09493 2.08672 2.09218 2.23885 2.02810 2.01358 1.91295 1.93886 1.90025 1.92215 1.93931 1.84968 1.96545 1.92420 1.88900 1.92041 1.89201 1.86971 1.96997 1.87764 1.93938 1.89774 1.91618 1.85871 1.94565 1.91998 1.91994 1.93614 1.90708 1.83171 1.95838 1.96156 1.92518 1.89430 1.83618 1.88252 1.98539 1.96119 1.87735 1.91427 1.84641 1.87170 1.95028 1.89971 1.93383 1.90867 1.92070 1.84757 1.92888 1.92036 1.90345 1.92482 1.91226 1.87312 1.85744 1.85684 1.95645 1.85654 1.96704 1.96153 2.12540 2.14878 2.00890 2.10418 2.16296 2.01578 3.14890 3.11251 3.14909 3.13881 -3.00507 0.15116 0.05410 -3.07286 3.08734 -0.07769 0.02759 -3.13743 -0.93497 -3.08711 1.15629 1.19316 -0.95898 -2.99877 -3.05954 1.07150 -0.96828 0.93143 -1.16213 3.09278 -1.20667 2.98296 0.95468 3.03240 0.93884 -1.08944 3.07992 0.93926 -1.16221 -1.08051 3.06201 0.96055 1.01858 -1.12209 3.05963 -3.03805 1.05687 -0.99917 1.13667 -1.05159 -3.10764 -0.95120 -3.13946 1.08768 0.97238 3.12776 -1.14599 3.12664 -1.00117 1.00826 -1.11713 1.03824 3.04768 -0.96513 -3.07485 1.18359 1.11683 -0.99288 -3.01763 -3.13921 1.03426 -0.99049 -0.96578 -3.09564 1.13738 -3.11195 1.04138 -1.00879 1.16005 -0.96981 -3.01998 3.11285 -1.07522 1.02239 -1.00941 1.08570 -3.09987 1.04819 -3.13988 -1.04226 2.51092 -0.64552 -1.59400 1.53275 0.41725 -2.73919 -2.66143 0.50449 -0.44842 2.71749 1.56494 -1.55233 0.96235 3.08958 -1.13554 3.06684 -1.08911 0.96895 -1.19382 0.93342 2.99148 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00006 0.00006 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00021 0.00007 0.00007 -0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00014 0.00003 -0.00005 -0.00005 -0.00003 -0.00004 0.00002 -0.00009 -0.00008 0.00009 0.00005 -0.00004 -0.00007 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00007 0.00004 -0.00003 0.00000 0.00008 0.00002 0.00000 0.00008 0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00009 -0.00001 -0.00009 -0.00002 0.00001 0.00004 0.00007 0.00007 -0.00007 0.00003 0.00001 0.00001 -0.00005 0.00002 0.00006 0.00000 -0.00002 -0.00003 -0.00004 0.00007 0.00010 -0.00012 0.00004 -0.00009 0.00000 0.00004 0.00008 -0.00002 -0.00008 0.00001 -0.00004 0.00012 0.00000 0.00013 -0.00011 -0.00009 -0.00006 0.00004 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00005 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00009 -0.00003 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-0.00045 -0.00024 -0.00019 -0.00022 0.00023 0.00036 0.00025 0.00050 0.00063 0.00052 0.00028 0.00040 0.00029 -0.00101 -0.00096 -0.00102 -0.00099 -0.00093 -0.00100 -0.00092 -0.00086 -0.00093 0.00036 -0.00008 -0.00010 0.00040 -0.00004 -0.00005 0.00052 0.00007 0.00006 0.00012 0.00025 0.00018 -0.00001 0.00012 0.00005 0.00012 0.00024 0.00017 -0.00046 -0.00046 -0.00051 0.00004 0.00005 -0.00001 0.00002 0.00003 -0.00003 0.00030 0.00026 0.00025 -0.00010 -0.00014 -0.00015 0.00009 0.00005 0.00004 -0.00084 -0.00041 -0.00107 -0.00063 -0.00088 -0.00045 0.00122 0.00164 0.00104 0.00145 0.00145 0.00187 0.00020 0.00013 0.00031 0.00007 0.00000 0.00018 0.00013 0.00007 0.00024 -0.00004 0.00021 0.00001 0.00007 0.00007 -0.00004 -0.00002 0.00002 0.00012 0.00011 -0.00006 0.00000 0.00006 0.00002 -0.00005 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00004 -0.00014 0.00001 0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00008 0.00006 0.00009 -0.00005 0.00010 -0.00011 -0.00010 -0.00004 0.00004 -0.00002 -0.00002 -0.00004 0.00008 0.00004 -0.00006 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00016 0.00017 -0.00012 0.00016 -0.00003 -0.00010 -0.00005 0.00005 -0.00002 0.00006 0.00008 -0.00013 -0.00009 -0.00006 0.00006 0.00012 0.00013 -0.00003 -0.00003 0.00003 -0.00003 0.00002 0.00004 -0.00007 -0.00001 -0.00003 0.00002 0.00003 0.00006 0.00005 0.00004 -0.00002 0.00004 -0.00009 -0.00001 -0.00001 0.00004 -0.00002 -0.00004 0.00011 -0.00007 -0.00331 0.00123 0.00124 -0.00061 0.00094 0.00046 0.00011 -0.00037 -0.00118 -0.00070 -0.00035 0.00013 0.00008 0.00011 0.00000 0.00031 0.00034 0.00023 0.00021 0.00024 0.00013 -0.00018 -0.00015 -0.00017 -0.00040 -0.00037 -0.00039 -0.00028 -0.00025 -0.00027 0.00013 0.00027 0.00017 0.00033 0.00048 0.00037 0.00020 0.00035 0.00024 -0.00047 -0.00037 -0.00044 -0.00044 -0.00034 -0.00041 -0.00045 -0.00035 -0.00042 0.00015 -0.00013 -0.00015 0.00016 -0.00012 -0.00014 0.00022 -0.00005 -0.00008 0.00010 0.00018 0.00013 0.00005 0.00012 0.00008 0.00010 0.00017 0.00013 -0.00026 -0.00023 -0.00028 0.00004 0.00007 0.00002 0.00005 0.00008 0.00003 0.00019 0.00018 0.00017 -0.00003 -0.00005 -0.00006 0.00008 0.00007 0.00005 -0.00066 -0.00018 -0.00082 -0.00033 -0.00071 -0.00022 0.00115 0.00065 0.00097 0.00047 0.00121 0.00072 0.00012 0.00007 0.00017 0.00004 -0.00001 0.00010 0.00008 0.00004 0.00014 2.67601 2.68084 2.67738 2.36559 2.36278 2.65585 2.67031 1.94442 2.25461 2.25142 2.93942 2.94541 2.97571 2.98035 2.93208 2.09025 2.09122 2.92270 2.09301 2.09166 2.93103 2.88106 2.09439 2.92615 2.79018 2.08677 2.92788 2.78384 2.10420 2.91721 2.08829 2.09494 2.08671 2.09220 2.23887 2.02810 2.01351 1.91301 1.93895 1.90020 1.92226 1.93920 1.84958 1.96540 1.92425 1.88898 1.92039 1.89198 1.86979 1.97001 1.87758 1.93936 1.89773 1.91617 1.85876 1.94563 1.91982 1.92011 1.93602 1.90724 1.83168 1.95828 1.96151 1.92524 1.89428 1.83624 1.88260 1.98526 1.96109 1.87730 1.91432 1.84652 1.87184 1.95025 1.89968 1.93386 1.90864 1.92072 1.84761 1.92882 1.92034 1.90342 1.92484 1.91229 1.87318 1.85748 1.85688 1.95643 1.85658 1.96696 1.96152 2.12539 2.14883 2.00888 2.10415 2.16307 2.01572 3.14559 3.11374 3.15033 3.13820 -3.00412 0.15162 0.05421 -3.07323 3.08616 -0.07839 0.02724 -3.13731 -0.93489 -3.08700 1.15629 1.19347 -0.95865 -2.99854 -3.05933 1.07174 -0.96815 0.93125 -1.16228 3.09261 -1.20706 2.98259 0.95429 3.03212 0.93859 -1.08970 3.08005 0.93953 -1.16204 -1.08017 3.06249 0.96092 1.01877 -1.12175 3.05987 -3.03852 1.05651 -0.99962 1.13623 -1.05193 -3.10805 -0.95165 -3.13981 1.08725 0.97253 3.12763 -1.14614 3.12679 -1.00129 1.00812 -1.11691 1.03819 3.04760 -0.96503 -3.07467 1.18372 1.11688 -0.99276 -3.01755 -3.13911 1.03443 -0.99036 -0.96604 -3.09588 1.13709 -3.11191 1.04144 -1.00877 1.16010 -0.96974 -3.01995 3.11304 -1.07504 1.02256 -1.00945 1.08566 -3.09993 1.04827 -3.13981 -1.04221 2.51026 -0.64570 -1.59481 1.53242 0.41654 -2.73941 -2.66028 0.50514 -0.44746 2.71797 1.56615 -1.55161 0.96246 3.08965 -1.13536 3.06688 -1.08912 0.96906 -1.19373 0.93345 2.99163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000020 0.005081 0.000661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.509910e-07 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 1 2 3 4 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 18 19 33 20 21 10 11 13 14 12 22 23 15 24 25 16 17 26 18 20 27 19 21 28 16 29 30 31 32 1.4161 1.4185 1.4168 1.2518 1.2503 1.4054 1.4131 1.0289 1.193 1.1913 1.5555 1.5586 1.5746 1.5771 1.5516 1.1061 1.1066 1.5466 1.1076 1.1069 1.5511 1.5247 1.1083 1.5484 1.4765 1.1043 1.5494 1.4731 1.1135 1.5437 1.1051 1.1086 1.1042 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 18 18 19 10 10 10 11 11 13 9 9 9 12 12 22 9 9 9 15 15 24 10 10 10 16 16 17 9 9 9 18 18 20 9 9 9 19 19 21 11 11 11 16 16 29 12 12 12 15 15 31 1 1 1 2 2 3 4 4 6 5 5 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 33 33 11 13 14 13 14 14 12 22 23 22 23 23 15 24 25 24 25 25 16 17 26 17 26 26 18 20 27 20 27 27 19 21 28 21 28 28 16 29 30 29 30 30 15 31 32 31 32 32 2 3 12 3 12 12 6 13 13 6 14 14 128.2768 116.2016 115.3698 109.6038 111.0886 108.8764 110.1312 111.1143 105.9788 112.6118 110.2487 108.2318 110.0316 108.4044 107.1264 112.8707 107.5806 111.1182 108.7323 109.7892 106.4962 111.4777 110.0068 110.0042 110.9327 109.2679 104.9491 112.2071 112.3891 110.3049 108.5353 105.2055 107.8606 113.7548 112.3676 107.5644 109.6794 105.7912 107.2407 111.7429 108.8453 110.8004 109.3588 110.0478 105.8581 110.5169 110.0283 109.0595 110.284 109.5642 107.3216 106.4232 106.3894 112.0963 106.3718 112.7032 112.3875 121.7766 123.1162 115.1016 120.5608 123.9285 115.4959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 7 8 7 20 21 20 13 14 13 1 1 1 -1 -1 -2 180.4189 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 178.3337 180.4296 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 19 19 33 33 18 18 33 33 11 11 11 13 13 13 14 14 14 10 10 10 13 13 13 14 14 14 10 10 10 11 11 11 14 14 14 10 10 10 11 11 11 13 13 13 9 9 9 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 17 17 17 26 26 26 10 10 10 16 16 16 26 26 26 9 9 20 20 27 27 9 9 21 21 28 28 11 11 11 29 29 29 30 30 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 16 16 4 13 4 13 5 14 5 14 12 22 23 12 22 23 12 22 23 15 24 25 15 24 25 15 24 25 18 20 27 18 20 27 18 20 27 19 21 28 19 21 28 19 21 28 16 17 26 16 17 26 16 17 26 16 29 30 16 29 30 16 29 30 15 31 32 15 31 32 15 31 32 1 2 3 1 2 3 1 2 3 4 6 4 6 4 6 5 6 5 6 5 6 12 31 32 12 31 32 12 31 -172.1776 8.6608 3.1 -176.0617 176.8917 -4.4512 1.5811 -179.7618 -53.5698 -176.8784 66.2507 68.3628 -54.9458 -171.8167 -175.299 61.3924 -55.4785 53.3671 -66.5851 177.2033 -69.1369 170.9109 54.6993 173.7437 53.7915 -62.42 176.4666 53.8154 -66.5896 -61.9084 175.4404 55.0354 58.3601 -64.2911 175.3039 -174.0673 60.5544 -57.2484 65.1266 -60.2517 -178.0545 -54.4997 -179.878 62.3192 55.7135 179.2076 -65.6603 179.143 -57.3629 57.7693 -64.007 59.487 174.6192 -55.298 -176.1757 67.8149 63.9898 -56.8878 -172.8972 -179.8636 59.2587 -56.7507 -55.3351 -177.3671 65.1669 -178.3016 59.6664 -57.7995 66.4659 -55.5661 -173.0321 178.3531 -61.6056 58.5788 -57.8352 62.2061 -177.6095 60.0571 -179.9016 -59.7172 143.8652 -36.9857 -91.3292 87.8199 23.9066 -156.9443 -152.4887 28.9049 -25.6928 155.7008 89.6645 -88.9419 55.1384 177.02 -65.0615 175.7169 -62.4015 55.517 -68.4007 53.4809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.81421 0.71889 0.64201 0.85392 0.91011 0.90839 0.04813 0.19334 0.17697 1.17424 0.81424 0.71870 0.64502 0.89727 0.92835 0.85137 0.12702 0.21067 0.09370 1.17467 0.81374 0.82366 0.24287 0.89553 0.71290 0.75457 0.10031 0.08639 0.08838 1.17449 0.81392 0.79222 0.24790 0.88813 0.83613 0.77758 0.15713 0.07909 0.13741 1.17450 0.81396 0.79369 0.24258 0.91139 0.82922 0.75817 0.12834 0.06595 0.14039 1.17451 0.81358 0.77623 0.30366 0.80870 0.83111 0.93148 0.23002 0.21200 0.13960 1.17451 0.81367 0.77525 0.31112 0.81461 0.94821 0.80368 0.22476 0.12289 0.22608 0.50944 0.22478 0.50670 0.21377 0.50845 0.23420 0.51485 0.25043 0.50755 0.22188 0.49123 0.21479 0.48869 0.18795 0.51049 0.25665 0.51582 0.26695 0.51102 0.24236 0.50940 0.25408 0.47460 0.15860 -0.4866 -1.3716 -4.1903 4.4358 -137.2544 -148.5546 -122.5520 3.7029 -3.9723 0.6596 -1.1341 -12.4343 13.5684 3.7029 -3.9723 0.6596 -63.4446 -38.6199 -10.0582 48.6403 -24.7954 -14.5770 4.3867 29.6848 -11.4713 10.5372 -4459.1404 -2034.4275 -1109.1267 152.5110 14.4967 4.2566 -45.9023 -22.4857 40.5035 -1099.0208 -877.1562 -524.5744 -37.7089 -17.7106 -23.8121 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 0 287.1532095999998 AuxInfo=1/0/N:15,16,11,10,20,21,12,13,14,18,19,9,17,1,2,3,7,8,6,4,5/E:(5,6)(8,9)(10,11)(14,15,16)(17,18)(20,21)/CRV:5.2,6.2,10.3,11.3,17.1,18.1,20.1,21.1/rA:33FFFO1O1NN1N1CCCCCCCCCC3C3C2C2HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s9;s11;s12s15;s1s2s3s12;s4s6s13;s5s6s14;s7s13;s8s14;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270123 0.000000 2.268240 2.269917 0.000000 7.468109 7.704821 7.103390 0.000000 8.719031 7.656964 7.780203 4.631139 0.000000 7.736890 7.277099 7.008209 2.322741 2.314448 0.000000 6.198956 6.161885 4.685733 4.136596 5.365917 4.084857 0.000000 7.007813 5.241892 6.138721 6.692973 3.568611 4.814084 6.127391 0.000000 5.022599 4.402309 4.384436 3.699741 3.758369 2.878795 3.577114 3.563067 0.000000 3.790854 2.966353 2.930040 4.986314 4.997397 4.364877 3.729102 3.750759 1.555506 0.000000 5.247877 4.704235 5.241977 3.943282 4.118394 3.313162 5.020936 3.804768 1.558642 2.544770 0.000000 2.440144 2.450774 2.444869 5.352506 6.307570 5.328973 4.460141 5.048613 2.585162 1.551616 2.977489 0.000000 5.442849 5.388666 4.773179 2.466280 4.207559 2.493855 2.669479 4.989031 1.574650 2.581036 2.568715 3.170068 0.000000 6.320759 5.290846 5.309861 4.215873 2.475142 2.506435 3.774883 2.664207 1.577122 2.548388 2.586057 3.953119 2.516767 0.000000 4.374681 4.394476 4.987134 4.403986 5.634726 4.510122 5.588218 5.082686 2.587510 2.979457 1.546622 2.543084 3.164652 3.975512 0.000000 2.935371 2.990093 3.803062 5.538941 6.516387 5.576088 5.693916 5.207730 3.032389 2.564296 2.558137 1.551054 3.782732 4.449038 1.543731 0.000000 1.416106 1.418526 1.416800 6.794667 7.506360 6.722423 5.227063 5.717125 3.919741 2.520093 4.383325 1.524663 4.537127 5.064760 3.897058 2.533801 0.000000 6.886822 6.814973 6.321110 1.251780 3.643010 1.405436 3.482958 5.485501 2.592347 3.963693 3.080775 4.598356 1.548435 2.966918 3.868162 4.901475 6.031707 0.000000 7.629083 6.762732 6.734872 3.653141 1.250295 1.413081 4.330038 3.517469 2.618500 3.955229 3.165945 5.198815 2.958235 1.549381 4.625947 5.488626 6.458932 2.536246 0.000000 5.716583 5.673572 4.531048 3.228960 4.704385 3.205778 1.193025 5.492682 2.535875 2.983771 3.890482 3.702453 1.476489 2.996290 4.468979 4.747605 4.745103 2.455853 3.543810 0.000000 6.595643 5.113673 5.646555 5.563277 2.816507 3.717270 5.042114 1.191341 2.534908 3.004256 3.047941 4.412854 3.857864 1.473147 4.437991 4.715833 5.289732 4.337228 2.471440 4.357338 0.000000 4.062897 3.299434 2.576926 5.244094 5.238590 4.621903 3.016722 4.162946 2.198646 1.106112 3.511926 2.192434 2.785428 2.795779 3.988931 3.522033 2.745819 4.219453 4.212118 2.595302 3.379425 0.000000 4.064215 2.609407 3.262553 5.843755 5.054316 4.899676 4.628859 3.009131 2.172860 1.106627 2.810091 2.171720 3.523179 2.715053 3.370806 2.820086 2.737999 4.750856 4.204643 3.954599 2.577753 1.780177 0.000000 5.488376 4.532560 5.484862 4.952902 4.147093 3.953213 5.743038 3.066417 2.167695 2.804451 1.107561 3.372597 3.509019 2.738997 2.172319 2.821116 4.555511 4.015610 3.437086 4.689964 2.616526 3.815807 2.615242 0.000000 6.255680 5.810882 6.255907 3.408276 3.707175 2.753552 5.353199 4.245461 2.213063 3.518916 1.106856 3.990560 2.781109 2.863996 2.185480 3.513364 5.444966 2.686669 2.855961 4.190146 3.448909 4.375226 3.826318 1.774266 0.000000 2.637510 3.349919 2.640328 4.868546 6.607458 5.273928 3.993916 5.873643 2.882493 2.193716 3.401907 1.108299 2.870810 4.331436 2.831588 2.183714 2.103502 4.303343 5.411653 3.273081 5.085356 2.518838 3.092506 4.066426 4.243473 0.000000 4.927373 5.305043 4.635981 2.559742 5.200935 3.343173 3.190417 5.776101 2.214892 2.884880 2.774629 2.889939 1.104272 3.496144 2.787667 3.371617 4.276846 2.124620 3.959270 2.097512 4.715075 3.200480 3.903792 3.819443 3.041854 2.310494 0.000000 6.446710 5.430946 5.074202 4.547233 2.952136 2.962977 3.067160 3.176976 2.187946 2.727944 3.528475 4.207582 2.726196 1.113497 4.764098 5.031887 5.134029 3.325455 2.139964 2.605850 2.093416 2.510675 2.994011 3.745941 3.870729 4.476375 3.759673 0.000000 5.015981 5.017739 5.907829 5.027472 6.112703 5.131210 6.658911 5.513051 3.528491 3.968704 2.171960 3.498343 4.151632 4.750076 1.105083 2.176075 4.700174 4.610696 5.239422 5.518283 5.023780 5.022646 4.172035 2.469768 2.501134 3.842181 3.773584 5.648583 0.000000 4.575701 5.037616 5.205660 3.755931 5.953277 4.419627 5.313173 5.922804 2.914600 3.437553 2.199712 2.858139 2.897617 4.379733 1.108587 2.187554 4.256780 3.490974 4.856623 4.193220 5.130265 4.277062 4.092592 3.098876 2.516845 2.699479 2.207704 5.058943 1.766266 0.000000 2.609050 3.358375 4.087795 6.087676 7.550149 6.448575 6.356110 6.290589 4.032497 3.520031 3.515097 2.190502 4.536714 5.507963 2.187323 1.104245 2.780724 5.628396 6.495404 5.453645 5.820012 4.358526 3.828034 3.831685 4.350194 2.492038 3.902919 6.050767 2.533075 2.488739 0.000000 3.251014 2.638063 4.086046 6.346989 6.614509 6.047712 6.370610 4.757046 3.435447 2.839814 2.841733 2.180143 4.515922 4.604318 2.180249 1.107131 2.751927 5.592215 5.723614 5.457114 4.515027 3.840199 2.645405 2.654626 3.838389 3.090912 4.296854 5.244196 2.479055 3.096119 1.781316 0.000000 8.710938 8.284305 8.026528 2.523450 2.494136 1.028932 4.858498 5.527993 3.884346 5.387830 4.132749 6.314167 3.425606 3.431506 5.286148 6.468507 7.730537 2.076282 2.073988 4.071452 4.507978 5.644676 5.894489 4.729784 3.382023 6.221833 4.168993 3.860594 5.783915 5.133414 7.303652 6.937726 0.000000 0.4764464 0.2148245 0.1937218 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10184 LenP2D= 33738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.24D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1115.04007510996 -1114.73890536453 0.301169745439 -1115.35066231082 -0.611756946298 -1115.45982836938 -0.109166058556 -1115.47307506660 -0.013246697216 -1115.47603753190 -0.002962465304 -1115.47633160189 -0.000294069993 -1115.47637631203 -0.000044710132 -1115.47637842065 -0.000002108619 -1115.47631926381 0.000059156832 -1115.47631924550 0.000000018318 -1115.47631965284 -0.000000407346 -1115.47631993798 -0.000000285142 -1115.47631995823 -0.000000020249 -1115.47631996101 -0.000000002780 -1115.47631996121 -0.000000000199 -1115.47631996128 -0.000000000065 -1115.47631996126 0.000000000016 -1115.47631996 18 1.111600626536e+03 -6.171296180115e+03 2.165409718717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91427274e-01 -5.39634472e-01 -1.64857420e+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 9 9 9 8 8 7 7 7 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 0.040669419 -0.038207566 -0.047159369 0.001949885 0.073865335 -0.005556861 -0.015032352 -0.028499412 0.065926231 -0.014667790 -0.061234544 -0.034654876 -0.049417717 0.050453850 0.010093839 0.013729061 0.000535083 0.005497544 0.005579677 -0.032786358 0.081106176 0.016990201 0.083344447 -0.001914053 -0.000992988 0.003542586 0.005233415 0.002531273 0.006965761 0.008936233 -0.004943487 0.006585149 -0.006598284 0.005370621 -0.005139235 0.002003220 0.014199588 -0.002999986 -0.014804141 0.005076033 -0.010674121 0.013208907 -0.000352921 -0.000490172 -0.010092295 0.009111522 0.000698928 -0.008242068 -0.034349094 -0.012820025 -0.015306088 -0.000107617 0.052202029 0.023147831 0.027860232 -0.048857792 -0.012755699 -0.003901556 0.027992301 -0.070184921 -0.015709595 -0.072968664 0.004176047 -0.000623043 -0.001893524 -0.001708168 -0.000702085 -0.003031497 -0.002974499 0.001183915 -0.002825438 0.002677999 -0.000623029 -0.001424799 0.000390101 0.006939872 0.008928452 0.001901817 -0.014319733 0.006079029 0.010543003 -0.000335466 0.003347138 -0.012205883 -0.000246853 -0.000669590 0.002835578 0.000893828 -0.000455588 -0.000391214 -0.001120719 -0.000443950 0.002299887 -0.001476430 -0.000705051 0.002581586 0.006837348 0.001587221 0.001989002 0.083344447 0.025266564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1115.50917423144 -1115.50919112027 -0.000016888825 -1115.50919128769 -0.000000167420 -1115.50919133575 -0.000000048061 -1115.50919146420 -0.000000128453 -1115.50919146743 -0.000000003227 -1115.50919146763 -0.000000000201 -1115.50919146773 -0.000000000103 -1115.50919146771 0.000000000019 -1115.50919147 9 1.110331456164e+03 -6.128234949017e+03 2.144734699943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13103 0.86122 1.03160 0.90848 1.22871 1.34472 1.33645 0.38779 0.46718 0.46037 1.13103 0.86123 1.03123 0.90927 1.39686 1.10528 1.40708 0.48699 0.32878 0.50143 1.13103 0.86122 1.03178 0.90858 1.41512 1.36903 1.12509 0.49615 0.48123 0.33701 1.13256 0.85910 0.98153 0.85717 1.29007 1.07027 1.00455 0.40484 0.25806 0.30975 1.13257 0.85909 0.98269 0.85611 1.16438 1.16137 1.03806 0.28835 0.32141 0.35572 1.15922 0.83098 0.83574 0.71898 1.00669 0.99685 1.10877 0.20489 0.08577 0.39591 1.16049 0.82953 0.95927 0.76428 0.81388 0.84109 1.03704 0.20519 0.19792 0.15569 1.16048 0.82954 0.95832 0.76334 0.82152 1.05464 0.81833 0.21166 0.14802 0.21023 1.17442 0.81388 0.71740 0.59465 0.85873 0.80685 0.88242 -0.01756 -0.03335 -0.07097 1.17423 0.81408 0.71278 0.72651 0.83475 0.93461 0.91028 0.06309 0.21552 0.18211 1.17425 0.81412 0.71572 0.69464 0.90821 0.92020 0.84409 0.14942 0.18851 0.06790 1.17426 0.81406 0.72448 0.58768 0.83561 0.92825 0.88328 0.00444 0.19934 0.03506 1.17425 0.81393 0.72431 0.64964 0.89539 0.91276 0.85911 0.12675 0.03577 0.06435 1.17425 0.81391 0.72248 0.65994 0.87224 0.84940 0.94392 0.00994 0.05205 0.14573 1.17426 0.81422 0.71951 0.64440 0.84719 0.91155 0.90611 0.04888 0.19514 0.17016 1.17426 0.81424 0.71974 0.65013 0.89648 0.92996 0.84300 0.12712 0.20277 0.09609 1.17493 0.81365 0.81688 0.32921 0.86168 0.68156 0.72377 0.09200 0.08006 0.08070 1.17455 0.81397 0.79167 0.26711 0.87926 0.82454 0.76776 0.16565 0.07757 0.13860 1.17457 0.81399 0.79310 0.26303 0.89932 0.82055 0.74809 0.12914 0.06480 0.15017 1.17459 0.81364 0.78048 0.34044 0.79156 0.81143 0.91903 0.23401 0.21801 0.12388 1.17458 0.81372 0.77993 0.33528 0.79998 0.93321 0.78819 0.22599 0.11161 0.23078 0.51003 0.22674 0.50850 0.21327 0.51014 0.23835 0.51467 0.25669 0.51271 0.20675 0.50325 0.18837 0.49723 0.17396 0.51209 0.25583 0.51494 0.26786 0.51223 0.24093 0.51029 0.25563 0.47786 0.15133 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 F F F O O N N N 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 -0.157546 -0.159178 -0.156240 -0.167898 -0.159734 -0.343811 0.035630 0.023915 0.273539 -0.567964 -0.477057 -0.186453 -0.256253 -0.243876 -0.431436 -0.453785 0.345580 0.099304 0.143230 -0.207067 -0.193265 0.263237 0.278232 0.251506 0.228643 0.280537 0.308386 0.328812 0.232085 0.217191 0.246843 0.234082 0.370811 0.00000 -1.47640268e-01 -6.38419960e-01 -1.68986175e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3753 -1.6227 -4.2952 4.6068 -137.6671 -149.3816 -123.6520 3.0373 -3.6791 -0.0715 -0.7669 -12.4814 13.2482 3.0373 -3.6791 -0.0715 -58.3824 -41.5357 -14.0978 51.7915 -27.0163 -14.4814 7.3822 28.9186 -12.5748 10.7354 -4515.8462 -2069.0589 -1161.7387 132.0261 33.8118 -21.4823 -60.5968 -2.9895 35.7744 -1124.8348 -897.6886 -541.9205 -41.0700 -12.3628 -33.6977 0 -1115.5091915 4.769E-9 3.61E-5 -0.5701447,-9.2796014,9.8497461,2.2581427,-2.7353235,-0.0531564 C01 [X(C13H12F3N3O2)] -0.1476403 -0.63842 -1.6898617 @ -0.000017417 0.000020486 -0.000014066 0.000006398 0.000052004 -0.000011666 0.000001781 0.000014621 -0.000023027 0.000013084 0.000026262 -0.000015194 0.000005994 -0.000007733 -0.000023473 0.000038790 0.000007617 -0.000009910 0.000109019 0.000019652 0.000069876 -0.000017897 0.000060109 0.000029177 -0.000001073 0.000003828 -0.000029163 0.000001762 0.000001524 0.000008144 -0.000014606 0.000012904 -0.000002009 -0.000019281 0.000020873 -0.000017409 0.000091093 0.000051446 0.000024114 -0.000028259 0.000008644 0.000004240 -0.000010802 0.000001533 -0.000013771 0.000006465 0.000002702 -0.000005977 0.000040295 -0.000056908 -0.000012884 -0.000043139 -0.000053900 0.000099156 -0.000001088 -0.000019603 0.000089601 -0.000178214 -0.000065124 -0.000075229 0.000042800 -0.000075855 -0.000054707 0.000003713 -0.000002055 -0.000004456 0.000003095 -0.000004070 -0.000005465 -0.000007414 0.000000336 -0.000004866 0.000000351 -0.000002977 0.000007393 0.000011142 -0.000003354 -0.000002959 0.000022257 -0.000006430 -0.000012245 0.000001449 -0.000020013 0.000024574 -0.000013050 0.000002300 -0.000004705 -0.000005814 0.000011776 -0.000002692 -0.000013072 0.000007286 -0.000014700 -0.000010609 0.000003198 -0.000007118 -0.000017755 -0.000011079 0.000011416 287.1532095999998 AuxInfo=1/0/N:15,16,11,10,20,21,12,13,14,18,19,9,17,1,2,3,7,8,6,4,5/E:(5,6)(8,9)(10,11)(14,15,16)(17,18)(20,21)/CRV:5.2,6.2,10.3,11.3,17.1,18.1,20.1,21.1/rA:33FFFO1O1NN1N1CCCCCCCCCC3C3C2C2HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s9;s11;s12s15;s1s2s3s12;s4s6s13;s5s6s14;s7s13;s8s14;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000266117 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H12F3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.1532095999998 0 1 AuxInfo=1/0/N:15,16,11,10,20,21,12,13,14,18,19,9,17,1,2,3,7,8,6,4,5/E:(5,6)(8,9)(10,11)(14,15,16)(17,18)(20,21)/CRV:5.2,6.2,10.3,11.3,17.1,18.1,20.1,21.1/rA:33FFFO1O1NN1N1CCCCCCCCCC3C3C2C2HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s9;s11;s12s15;s1s2s3s12;s4s6s13;s5s6s14;s7s13;s8s14;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6087.inp" -scrdir="/scratch/" chk=000266117-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266117 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 19 19 19 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 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 1 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000539 0.000101 0.041028 0.011120 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.708721e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1757.6595847748 234 552 234 77 77 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 33 33 33 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 0 287.1532095999998 AuxInfo=1/0/N:15,16,11,10,20,21,12,13,14,18,19,9,17,1,2,3,7,8,6,4,5/E:(5,6)(8,9)(10,11)(14,15,16)(17,18)(20,21)/CRV:5.2,6.2,10.3,11.3,17.1,18.1,20.1,21.1/rA:33FFFO1O1NN1N1CCCCCCCCCC3C3C2C2HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s9;s11;s12s15;s1s2s3s12;s4s6s13;s5s6s14;s7s13;s8s14;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270123 0.000000 2.268240 2.269916 0.000000 7.468108 7.704821 7.103390 0.000000 8.719031 7.656964 7.780203 4.631140 0.000000 7.736889 7.277099 7.008209 2.322741 2.314449 0.000000 6.198956 6.161885 4.685733 4.136596 5.365918 4.084857 0.000000 7.007813 5.241891 6.138721 6.692974 3.568611 4.814085 6.127391 0.000000 5.022599 4.402309 4.384436 3.699741 3.758370 2.878795 3.577114 3.563067 0.000000 3.790854 2.966353 2.930040 4.986314 4.997397 4.364876 3.729102 3.750759 1.555506 0.000000 5.247877 4.704235 5.241978 3.943282 4.118394 3.313161 5.020935 3.804768 1.558642 2.544770 0.000000 2.440143 2.450774 2.444869 5.352506 6.307570 5.328973 4.460140 5.048614 2.585162 1.551617 2.977489 0.000000 5.442849 5.388666 4.773180 2.466280 4.207559 2.493855 2.669478 4.989031 1.574649 2.581036 2.568714 3.170068 0.000000 6.320759 5.290846 5.309861 4.215873 2.475142 2.506435 3.774883 2.664207 1.577122 2.548388 2.586056 3.953119 2.516767 0.000000 4.374680 4.394476 4.987133 4.403986 5.634727 4.510122 5.588217 5.082686 2.587510 2.979456 1.546623 2.543084 3.164652 3.975511 0.000000 2.935371 2.990092 3.803062 5.538941 6.516387 5.576087 5.693915 5.207730 3.032388 2.564295 2.558137 1.551054 3.782732 4.449038 1.543731 0.000000 1.416106 1.418527 1.416800 6.794667 7.506361 6.722423 5.227063 5.717125 3.919741 2.520093 4.383325 1.524663 4.537127 5.064760 3.897058 2.533801 0.000000 6.886822 6.814973 6.321110 1.251780 3.643010 1.405436 3.482958 5.485501 2.592348 3.963693 3.080775 4.598356 1.548435 2.966918 3.868162 4.901475 6.031708 0.000000 7.629083 6.762733 6.734872 3.653142 1.250295 1.413081 4.330038 3.517469 2.618501 3.955229 3.165944 5.198816 2.958235 1.549381 4.625947 5.488626 6.458933 2.536246 0.000000 5.716582 5.673573 4.531048 3.228961 4.704385 3.205778 1.193024 5.492683 2.535875 2.983771 3.890482 3.702454 1.476489 2.996291 4.468979 4.747606 4.745103 2.455854 3.543811 0.000000 6.595643 5.113672 5.646554 5.563277 2.816508 3.717270 5.042114 1.191341 2.534908 3.004256 3.047941 4.412854 3.857864 1.473147 4.437991 4.715833 5.289732 4.337229 2.471440 4.357339 0.000000 4.062897 3.299434 2.576927 5.244094 5.238589 4.621902 3.016722 4.162946 2.198645 1.106112 3.511925 2.192434 2.785427 2.795779 3.988930 3.522033 2.745820 4.219452 4.212118 2.595302 3.379425 0.000000 4.064215 2.609407 3.262553 5.843756 5.054316 4.899676 4.628859 3.009131 2.172860 1.106627 2.810091 2.171720 3.523179 2.715053 3.370806 2.820085 2.738000 4.750857 4.204644 3.954600 2.577752 1.780177 0.000000 5.488375 4.532559 5.484862 4.952903 4.147094 3.953213 5.743038 3.066417 2.167696 2.804450 1.107561 3.372598 3.509020 2.738997 2.172320 2.821116 4.555511 4.015612 3.437086 4.689965 2.616526 3.815807 2.615241 0.000000 6.255680 5.810882 6.255907 3.408276 3.707176 2.753551 5.353199 4.245462 2.213064 3.518916 1.106856 3.990561 2.781109 2.863996 2.185481 3.513364 5.444966 2.686670 2.855961 4.190146 3.448909 4.375225 3.826318 1.774267 0.000000 2.637509 3.349919 2.640328 4.868547 6.607459 5.273928 3.993915 5.873643 2.882493 2.193716 3.401908 1.108298 2.870811 4.331436 2.831588 2.183714 2.103501 4.303343 5.411654 3.273082 5.085355 2.518838 3.092507 4.066426 4.243474 0.000000 4.927373 5.305042 4.635981 2.559743 5.200935 3.343173 3.190416 5.776101 2.214892 2.884880 2.774629 2.889938 1.104272 3.496143 2.787667 3.371617 4.276846 2.124621 3.959271 2.097512 4.715075 3.200479 3.903791 3.819443 3.041854 2.310494 0.000000 6.446709 5.430946 5.074202 4.547234 2.952136 2.962977 3.067160 3.176976 2.187946 2.727944 3.528474 4.207582 2.726195 1.113498 4.764098 5.031887 5.134029 3.325455 2.139964 2.605850 2.093416 2.510675 2.994011 3.745941 3.870729 4.476375 3.759672 0.000000 5.015981 5.017740 5.907829 5.027472 6.112704 5.131210 6.658911 5.513052 3.528491 3.968704 2.171960 3.498344 4.151633 4.750076 1.105084 2.176076 4.700175 4.610697 5.239423 5.518284 5.023780 5.022647 4.172035 2.469768 2.501133 3.842181 3.773584 5.648583 0.000000 4.575700 5.037616 5.205660 3.755931 5.953278 4.419626 5.313173 5.922804 2.914600 3.437553 2.199712 2.858138 2.897617 4.379732 1.108586 2.187554 4.256780 3.490975 4.856623 4.193220 5.130264 4.277061 4.092592 3.098876 2.516845 2.699479 2.207704 5.058942 1.766266 0.000000 2.609050 3.358376 4.087795 6.087676 7.550150 6.448575 6.356110 6.290590 4.032497 3.520031 3.515098 2.190503 4.536715 5.507963 2.187323 1.104246 2.780724 5.628396 6.495405 5.453645 5.820012 4.358526 3.828034 3.831685 4.350194 2.492038 3.902919 6.050767 2.533076 2.488739 0.000000 3.251014 2.638063 4.086046 6.346989 6.614509 6.047711 6.370610 4.757046 3.435447 2.839814 2.841734 2.180144 4.515923 4.604318 2.180249 1.107131 2.751927 5.592215 5.723614 5.457114 4.515027 3.840199 2.645404 2.654625 3.838389 3.090913 4.296853 5.244196 2.479056 3.096119 1.781317 0.000000 8.710937 8.284305 8.026528 2.523450 2.494137 1.028932 4.858498 5.527993 3.884346 5.387830 4.132748 6.314167 3.425605 3.431506 5.286149 6.468507 7.730537 2.076281 2.073988 4.071452 4.507978 5.644676 5.894489 4.729785 3.382023 6.221833 4.168993 3.860594 5.783915 5.133414 7.303652 6.937726 0.000000 C13H12F3N3O2 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 0 287.1532095999998 AuxInfo=1/0/N:15,16,11,10,20,21,12,13,14,18,19,9,17,1,2,3,7,8,6,4,5/E:(5,6)(8,9)(10,11)(14,15,16)(17,18)(20,21)/CRV:5.2,6.2,10.3,11.3,17.1,18.1,20.1,21.1/rA:33FFFO1O1NN1N1CCCCCCCCCC3C3C2C2HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s9;s11;s12s15;s1s2s3s12;s4s6s13;s5s6s14;s7s13;s8s14;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4764464 0.2148245 0.1937218 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= 11325 NPrTT= 59130 LenC2= 10184 LenP2D= 33738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.24D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1115.05580024424 -1114.61082325817 0.444976986073 -1115.20403757819 -0.593214320019 -1115.49840348881 -0.294365910619 -1115.50541650318 -0.007013014368 -1115.50838866030 -0.002972157120 -1115.50880760392 -0.000418943626 -1115.50889951418 -0.000091910253 -1115.50890982694 -0.000010312764 -1115.50920946205 -0.000299635107 -1115.50920314099 0.000006321061 -1115.50921033027 -0.000007189284 -1115.50921035186 -0.000000021592 -1115.50921043199 -0.000000080130 -1115.50921043821 -0.000000006220 -1115.50921043854 -0.000000000326 -1115.50921043868 -0.000000000147 -1115.50921043877 -0.000000000081 -1115.50921044 18 1.110331438256e+03 -6.128234845965e+03 2.144734612496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499999. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 2.81D+02 9.85D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.86D+02 2.70D+00. 99 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 9.54D-01 8.17D-02. 99 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.50D-03 3.74D-03. 85 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 2.80D-07 4.43D-05. 16 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.17D-11 3.98D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 4.97D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 500 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.648 2.841 163.424 -0.045 -1.690 135.446 230.208 11.507 344.410 1.985 -10.258 254.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3054.700S Sun Mar 4 10:34:01 2018 -24.32023 -24.32021 -24.31960 -18.81127 -18.80779 -14.10291 -14.05990 -14.04806 -10.16657 -10.07943 -10.07735 -10.00984 -10.00774 -10.00149 -9.99265 -9.98166 -9.97346 -9.95179 -9.94631 -9.94014 -9.93955 -1.20483 -1.12842 -1.12799 -1.03366 -1.01734 -0.91440 -0.88300 -0.87159 -0.84226 -0.79517 -0.76402 -0.74353 -0.70641 -0.66233 -0.65104 -0.61365 -0.60373 -0.59368 -0.56159 -0.54338 -0.53352 -0.52910 -0.52526 -0.49854 -0.49620 -0.47451 -0.47102 -0.45137 -0.44177 -0.44077 -0.43213 -0.41561 -0.41202 -0.40640 -0.40351 -0.39608 -0.39108 -0.38511 -0.37593 -0.37197 -0.36836 -0.36605 -0.36065 -0.35765 -0.34410 -0.34260 -0.33880 -0.33341 -0.33076 -0.32525 -0.32499 -0.32032 -0.31397 -0.29875 -0.28142 -0.26349 -0.12955 -0.07982 -0.06164 -0.05050 -0.04379 -0.03969 0.00750 0.01272 0.01944 0.02606 0.03799 0.04144 0.05199 0.06394 0.06961 0.07052 0.08191 0.08588 0.09282 0.10518 0.10803 0.11577 0.12176 0.12599 0.13861 0.14290 0.14682 0.14893 0.16389 0.16779 0.17436 0.17781 0.19312 0.19919 0.20530 0.20980 0.22416 0.23132 0.23816 0.24732 0.25221 0.25569 0.27436 0.27899 0.28531 0.29058 0.30405 0.30753 0.32374 0.32961 0.33361 0.34248 0.35286 0.36104 0.36194 0.37949 0.38746 0.39193 0.40059 0.41071 0.42042 0.42742 0.43488 0.44179 0.44715 0.45168 0.46489 0.46634 0.47805 0.48108 0.49723 0.51840 0.52184 0.54085 0.54282 0.55035 0.56865 0.58394 0.59793 0.63876 0.65562 0.66281 0.68253 0.70113 0.71150 0.72245 0.73111 0.74803 0.75470 0.76147 0.78348 0.78671 0.79592 0.79911 0.81234 0.82260 0.83814 0.85608 0.86563 0.87527 0.91107 0.92496 0.93672 0.94844 0.96661 0.97363 0.98624 0.99855 1.01240 1.02837 1.04144 1.05445 1.07087 1.08479 1.10485 1.11207 1.11620 1.13729 1.16740 1.18702 1.18905 1.22730 1.26193 1.28965 1.32480 1.35686 1.36239 1.38451 1.41476 1.42545 1.49591 1.64275 1.65440 1.85122 1.89505 2.15668 22.27716 22.35285 22.40292 22.46196 22.51501 22.54696 22.57416 22.58562 22.61704 22.63037 22.63353 22.63718 22.67115 31.41589 31.45636 31.46673 41.49078 41.49260 52.92149 52.94539 53.03817 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 F F F O O N N N 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 -0.157525 -0.159171 -0.156253 -0.167898 -0.159692 -0.343817 0.035700 0.023897 0.273667 -0.568089 -0.476754 -0.186406 -0.255985 -0.244034 -0.431753 -0.453736 0.345563 0.099271 0.143156 -0.207301 -0.193215 0.263226 0.278290 0.251463 0.228569 0.280514 0.308366 0.328805 0.232113 0.217254 0.246852 0.234109 0.370816 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 F F F O O N N N C C C C C C C C C C C C C -0.157525 -0.159171 -0.156253 -0.167898 -0.159692 0.026999 0.035700 0.023897 0.273667 -0.026573 0.003278 0.094108 0.052380 0.084771 0.017614 0.027225 0.345563 0.099271 0.143156 -0.207301 -0.193215 0.00000 1.83896618e-01 -7.72238114e-01 1.62929202e+00 1.52647655e+02 2.84142437e+00 1.63424351e+02 -4.50465909e-02 -1.68989739e+00 1.35446253e+02 -10.3602 -0.0005 -0.0002 0.0005 0.7003 14.8977 43.5288 46.1050 48.5453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.4852 46.0388 48.3300 57.6155 95.7637 99.6469 119.2883 137.5697 142.0757 160.1796 169.9553 216.2259 232.2210 263.7216 279.0096 296.3807 328.6267 348.0010 354.6131 373.0464 394.9427 428.7495 430.2330 438.4995 470.3753 486.8367 508.2932 511.7752 524.5689 543.7824 585.8755 614.2620 663.1059 678.0138 687.0698 763.3352 778.1212 808.1752 834.0632 853.7951 871.8466 883.2628 911.0571 941.9115 953.4321 960.0895 996.5278 1002.1323 1024.1852 1039.0997 1068.0777 1079.7637 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