Gaussian 09 GINC-KIMIK2073 CBGUSER 000214145 EM64L-G09RevD.01 11-Dec-2017 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 241.17570319999987 0 1 AuxInfo=1/0/N:11,19,9,13,14,7,18,17,15,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,10.3,13.3,14.3,16.3/rA:45FONCCCCC3CC3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25320.inp" -scrdir="/scratch/" chk=000214145.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 000214145 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 19 16 14 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 1 1 1 1 1 1 1 18.9984033 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 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 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 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 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 18 19 19 19 16 10 18 6 13 14 5 6 8 20 7 9 21 22 23 11 24 25 10 12 26 27 28 15 29 30 31 16 32 33 34 35 36 37 38 17 39 17 40 19 41 42 43 44 45 1.4137 1.3962 1.4727 1.487 1.4775 1.477 1.5726 1.5667 1.5291 1.1079 1.5583 1.5481 1.1082 1.1046 1.1178 1.5453 1.1099 1.1068 1.4315 1.4081 1.1043 1.1065 1.1066 1.4022 1.1059 1.1052 1.1048 1.401 1.095 1.1039 1.1206 1.105 1.1053 1.1205 1.1049 1.4079 1.0961 1.4032 1.0935 1.5262 1.1101 1.11 1.1051 1.1035 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 10 6 6 13 5 5 5 6 6 8 4 4 4 7 7 9 3 3 3 4 4 22 5 5 5 11 11 24 4 4 10 5 5 5 26 26 27 2 2 8 7 7 7 29 29 30 8 8 16 3 3 3 33 33 34 3 3 3 36 36 37 10 10 17 1 1 12 15 15 16 2 2 2 19 19 41 18 18 18 43 43 44 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 13 14 14 6 8 20 8 20 20 7 9 21 9 21 21 4 22 23 22 23 23 11 24 25 24 25 25 10 12 12 26 27 28 27 28 28 8 15 15 29 30 31 30 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 12 17 17 16 40 40 19 41 42 41 42 42 43 44 45 44 45 45 116.6382 112.4599 112.4023 111.4156 111.9155 112.8782 106.1366 112.0487 106.6591 106.6737 111.7661 111.9234 106.6754 111.2709 107.2336 107.6603 112.2652 107.986 111.0232 109.241 109.8932 106.2176 115.7764 107.6058 109.3532 109.0162 108.0734 106.651 122.8166 119.8352 117.3481 111.4427 111.725 110.4817 107.3898 107.9499 107.6744 116.165 122.1067 121.7283 110.3052 111.9547 111.0769 107.6542 107.1117 108.554 120.2297 120.2285 119.5413 110.3705 112.8675 109.7745 107.5316 107.9361 108.2043 109.6253 113.5578 109.7031 107.7675 108.0325 107.9909 120.2496 120.9015 118.8488 118.4625 119.0302 122.5072 117.9369 121.4582 120.6049 106.7729 109.5069 109.5182 111.2153 111.2765 108.5244 109.9855 110.6827 110.7522 108.4843 108.4651 108.4019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 18 18 10 10 10 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 6 6 6 8 8 8 20 20 20 5 5 5 8 8 8 20 20 20 5 5 6 6 20 20 4 4 4 9 9 9 21 21 21 4 4 4 7 7 7 21 21 21 5 5 5 24 24 24 25 25 25 4 4 12 12 4 4 10 10 2 2 8 8 8 8 32 32 10 10 39 39 1 1 12 12 2 2 2 41 41 41 42 42 42 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 10 10 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 8 15 19 41 42 4 22 23 4 22 23 33 34 35 33 34 35 36 37 38 36 37 38 7 9 21 7 9 21 7 9 21 3 22 23 3 22 23 3 22 23 10 12 10 12 10 12 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 15 2 15 16 32 16 32 17 39 17 39 1 17 1 17 16 40 16 40 15 40 15 40 43 44 45 43 44 45 43 44 45 -179.7539 0.2294 -179.7466 -59.2332 59.6601 -75.5473 163.9681 47.9059 157.7431 37.2585 -78.8038 55.6443 -64.7094 174.4982 -177.1189 62.5274 -58.265 -175.4187 63.9904 -56.9432 57.3133 -63.2777 175.7887 60.8277 -173.5965 -56.0843 -171.6589 -46.0831 71.4291 -55.1537 70.4221 -172.0657 -102.9407 16.8153 132.9757 129.1028 -111.1413 5.0191 12.7231 132.4791 -111.3605 -67.5186 112.6025 59.9246 -119.9542 176.2955 -3.5834 69.6473 -168.1536 -52.6807 -56.2873 65.9118 -178.6153 -173.7784 -51.5794 63.8936 66.8305 -53.3113 -173.1597 -167.3221 72.5361 -47.3123 -50.0901 -170.2318 69.9197 -179.7904 60.3547 -61.1814 58.7627 -61.0922 177.3717 -56.7862 -176.6411 61.8228 0.2521 -179.7312 -179.8662 0.1504 179.8196 -0.4374 -0.0658 179.6772 179.8806 -0.009 -0.137 179.9734 -179.9852 -0.0322 0.27 -179.777 0.0351 -179.9744 179.927 -0.0825 -179.9983 0.0111 0.049 -179.9416 -179.3043 -59.4432 60.8142 61.2821 -178.8568 -58.5995 -59.8423 60.0188 -179.7238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12649 LenP2D= 40068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.56D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00197 0.00243 0.00363 0.00385 0.00420 0.00634 0.00667 0.00668 0.00740 0.00763 0.01347 0.01765 0.01854 0.02010 0.02017 0.02027 0.02031 0.02048 0.02063 0.02347 0.02673 0.03260 0.03484 0.03943 0.04270 0.04511 0.04783 0.04824 0.05121 0.05310 0.05339 0.05366 0.05409 0.05453 0.05614 0.05638 0.05690 0.05723 0.05932 0.06951 0.07006 0.07342 0.07412 0.08794 0.09304 0.11002 0.12526 0.12801 0.13495 0.15445 0.15953 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16021 0.16035 0.16055 0.16119 0.17451 0.17582 0.17684 0.18616 0.19547 0.21909 0.21991 0.22313 0.22750 0.23363 0.23639 0.24612 0.24974 0.25185 0.25758 0.26054 0.26872 0.27590 0.28024 0.28495 0.29176 0.29789 0.31497 0.31507 0.31716 0.31873 0.32592 0.32595 0.32636 0.32843 0.32964 0.32974 0.32985 0.33065 0.33105 0.33118 0.33140 0.33143 0.33165 0.33193 0.33205 0.33262 0.33298 0.33304 0.33383 0.33676 0.33796 0.34241 0.34400 0.34409 0.34859 0.34985 0.36480 0.41135 0.41371 0.43422 0.43957 0.44714 0.45021 0.48126 0.50077 RFO step: Lambda=-9.68662682D-08. 1 2 0.00151632 0.00000096 0.00000062 0.00000004 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 A77 A78 A79 A80 A81 A82 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 D105 D106 D107 2.67264 2.66505 2.78800 2.81015 2.79258 2.79185 2.97128 2.95861 2.88977 2.09358 2.94359 2.92664 2.09566 2.08756 2.11356 2.92004 2.09800 2.09111 2.70335 2.67042 2.08672 2.09095 2.09092 2.67648 2.08995 2.08882 2.08697 2.65630 2.06886 2.08625 2.11768 2.08797 2.08861 2.11742 2.08789 2.67231 2.06550 2.64455 2.06648 2.88476 2.09731 2.09726 2.08851 2.08520 2.08517 2.06013 1.96273 1.95964 1.94341 1.95776 1.96165 1.85893 1.95101 1.86818 1.85840 1.96126 1.94990 1.85829 1.93968 1.86948 1.87958 1.96451 1.88917 1.93277 1.90261 1.91593 1.85516 2.02061 1.87441 1.90949 1.90384 1.88672 1.86272 2.13924 2.09268 2.05127 1.94693 1.94889 1.92701 1.87448 1.88467 1.87897 2.02001 2.14770 2.11548 1.92567 1.95411 1.93227 1.87747 1.87201 1.89959 2.10173 2.09686 2.08458 1.92664 1.97016 1.91583 1.87710 1.88291 1.88862 1.91333 1.98114 1.91554 1.88069 1.88539 1.88509 2.10153 2.11071 2.07094 2.06849 2.07667 2.13803 2.05833 2.12118 2.10367 1.86603 1.91060 1.91061 1.94019 1.94151 1.89462 1.92018 1.93257 1.93254 1.89294 1.89267 1.89190 -3.13894 0.00172 -3.13836 -1.03496 1.03983 -1.33107 2.84808 0.82094 2.74400 0.63996 -1.38718 0.97275 -1.12861 3.04613 -3.09362 1.08821 -1.02024 -3.07994 1.09934 -1.01180 0.98475 -1.11916 3.05289 1.02248 -3.06663 -1.01904 -3.04472 -0.85064 1.19694 -1.01598 1.17810 -3.05750 -1.69552 0.40077 2.42628 2.36597 -1.82092 0.20459 0.33738 2.43367 -1.82400 -1.18692 1.95349 1.03267 -2.11011 3.06720 -0.07557 1.16601 -2.98576 -0.97034 -1.03362 1.09780 3.11322 -3.08234 -0.95093 1.06450 1.14439 -0.95326 -3.04308 -2.93289 1.25264 -0.83718 -0.89032 -2.98798 1.20539 3.08467 0.99423 -1.12893 0.96898 -1.12146 3.03857 -1.05014 -3.14059 1.01944 -0.00148 3.14104 3.14127 0.00060 -3.14020 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0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00002 0.00008 -0.00001 -0.00007 -0.00005 0.00007 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00038 0.00039 0.00083 0.00085 0.00082 0.00164 0.00144 0.00144 0.00146 0.00127 0.00126 -0.00017 -0.00017 -0.00019 0.00002 0.00003 0.00001 0.00028 0.00026 0.00029 0.00011 0.00009 0.00012 -0.00112 -0.00131 -0.00121 -0.00093 -0.00113 -0.00102 -0.00104 -0.00123 -0.00113 0.00072 0.00082 0.00088 0.00061 0.00071 0.00077 0.00072 0.00082 0.00088 -0.00018 -0.00015 0.00012 0.00016 -0.00007 -0.00004 0.00089 0.00051 0.00087 0.00107 0.00069 0.00105 0.00093 0.00054 0.00091 -0.00052 -0.00057 -0.00047 -0.00067 -0.00072 -0.00063 -0.00055 -0.00060 -0.00050 0.00112 0.00086 0.00100 0.00130 0.00104 0.00118 0.00113 0.00087 0.00101 0.00002 0.00000 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00005 0.00010 0.00007 0.00012 -0.00005 0.00003 -0.00008 0.00000 -0.00005 0.00002 -0.00010 -0.00003 0.00009 0.00001 0.00001 -0.00007 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00011 0.00012 0.00008 -0.00004 -0.00021 0.00000 -0.00001 -0.00004 0.00001 0.00007 0.00005 0.00003 0.00000 0.00003 -0.00006 -0.00001 0.00001 -0.00006 -0.00003 -0.00007 -0.00007 0.00006 -0.00010 0.00000 0.00001 0.00000 -0.00008 -0.00002 0.00002 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00003 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00007 0.00004 0.00011 0.00005 0.00019 -0.00001 -0.00012 0.00007 -0.00022 0.00006 -0.00011 -0.00004 0.00004 -0.00008 0.00011 0.00010 -0.00019 -0.00004 0.00006 0.00029 -0.00004 -0.00006 -0.00013 0.00012 0.00010 -0.00037 0.00014 0.00016 -0.00012 0.00009 0.00003 -0.00009 -0.00007 0.00009 0.00011 0.00001 -0.00005 0.00010 -0.00009 -0.00001 -0.00005 0.00002 0.00052 0.00023 -0.00036 -0.00038 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 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0.00003 -0.00005 0.00011 0.00012 0.00007 0.00008 0.00010 0.00004 0.00021 0.00023 0.00017 2.67260 2.66484 2.78800 2.81014 2.79254 2.79187 2.97135 2.95866 2.88980 2.09358 2.94362 2.92659 2.09565 2.08757 2.11350 2.92001 2.09793 2.09104 2.70341 2.67032 2.08673 2.09096 2.09092 2.67639 2.08993 2.08884 2.08700 2.65626 2.06888 2.08625 2.11768 2.08797 2.08861 2.11742 2.08789 2.67223 2.06553 2.64457 2.06648 2.88479 2.09731 2.09726 2.08852 2.08519 2.08516 2.06020 1.96277 1.95975 1.94347 1.95795 1.96164 1.85881 1.95108 1.86796 1.85846 1.96115 1.94987 1.85833 1.93960 1.86959 1.87968 1.96432 1.88913 1.93283 1.90290 1.91589 1.85510 2.02048 1.87453 1.90959 1.90348 1.88686 1.86288 2.13912 2.09277 2.05130 1.94685 1.94882 1.92710 1.87459 1.88468 1.87892 2.02011 2.14761 2.11547 1.92562 1.95413 1.93279 1.87770 1.87165 1.89921 2.10169 2.09687 2.08461 1.92663 1.97018 1.91584 1.87708 1.88291 1.88861 1.91335 1.98116 1.91554 1.88069 1.88538 1.88505 2.10153 2.11070 2.07096 2.06847 2.07667 2.13804 2.05834 2.12115 2.10369 1.86611 1.91058 1.91069 1.94018 1.94145 1.89455 1.92025 1.93251 1.93252 1.89294 1.89267 1.89190 -3.13854 0.00214 -3.13756 -1.03414 1.04062 -1.32932 2.84961 0.82254 2.74556 0.64130 -1.38577 0.97252 -1.12882 3.04591 -3.09363 1.08821 -1.02025 -3.07955 1.09970 -1.01140 0.98496 -1.11898 3.05311 1.02172 -3.06761 -1.01991 -3.04524 -0.85138 1.19632 -1.01650 1.17736 -3.05813 -1.69587 0.40045 2.42603 2.36543 -1.82144 0.20414 0.33685 2.43317 -1.82444 -1.18678 1.95369 1.03311 -2.10960 3.06745 -0.07526 1.16651 -2.98573 -0.97000 -1.03292 1.09803 3.11375 -3.08178 -0.95084 1.06489 1.14352 -0.95417 -3.04393 -2.93399 1.25150 -0.83826 -0.89128 -2.98897 1.20445 3.08528 0.99457 -1.12847 0.96980 -1.12091 3.03924 -1.04939 -3.14010 1.02004 -0.00134 3.14115 3.14135 0.00065 -3.14034 -0.00366 0.00019 3.13687 3.14143 0.00116 -0.00113 -3.14140 3.14145 -0.00058 0.00474 -3.13730 0.00073 -3.14123 3.14103 -0.00093 3.14127 0.00003 0.00012 -3.14112 -3.13932 -1.04705 1.05192 1.05945 -3.13147 -1.03250 -1.05405 1.03823 3.13719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000013 0.006094 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.931998e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 18 19 19 19 16 10 18 6 13 14 5 6 8 20 7 9 21 22 23 11 24 25 10 12 26 27 28 15 29 30 31 16 32 33 34 35 36 37 38 17 39 17 40 19 41 42 43 44 45 1.4143 1.4103 1.4753 1.4871 1.4778 1.4774 1.5723 1.5656 1.5292 1.1079 1.5577 1.5487 1.109 1.1047 1.1184 1.5452 1.1102 1.1066 1.4305 1.4131 1.1042 1.1065 1.1065 1.4163 1.106 1.1054 1.1044 1.4057 1.0948 1.104 1.1206 1.1049 1.1052 1.1205 1.1049 1.4141 1.093 1.3994 1.0935 1.5266 1.1098 1.1098 1.1052 1.1034 1.1034 -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|-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 A77 A78 A79 A80 A81 A82 10 6 6 13 5 5 5 6 6 8 4 4 4 7 7 9 3 3 3 4 4 22 5 5 5 11 11 24 4 4 10 5 5 5 26 26 27 2 2 8 7 7 7 29 29 30 8 8 16 3 3 3 33 33 34 3 3 3 36 36 37 10 10 17 1 1 12 15 15 16 2 2 2 19 19 41 18 18 18 43 43 44 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 13 14 14 6 8 20 8 20 20 7 9 21 9 21 21 4 22 23 22 23 23 11 24 25 24 25 25 10 12 12 26 27 28 27 28 28 8 15 15 29 30 31 30 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 12 17 17 16 40 40 19 41 42 41 42 42 43 44 45 44 45 45 118.0369 112.4564 112.2793 111.3494 112.1711 112.3943 106.509 111.7845 107.039 106.4783 112.3718 111.7213 106.4725 111.1357 107.1133 107.6921 112.5583 108.2417 110.7398 109.0116 109.775 106.2928 115.7726 107.3959 109.4059 109.0822 108.101 106.7259 122.5694 119.9017 117.5289 111.551 111.6632 110.4097 107.3998 107.9837 107.6573 115.7381 123.054 121.2078 110.3329 111.9625 110.711 107.571 107.2584 108.8387 120.4204 120.1412 119.4378 110.3885 112.8819 109.7687 107.5497 107.8827 108.2099 109.6258 113.5112 109.7526 107.7557 108.0246 108.0077 120.409 120.9346 118.6564 118.5157 118.9842 122.5001 117.9338 121.5347 120.5315 106.9159 109.4691 109.4701 111.1645 111.2403 108.5534 110.0183 110.7279 110.7264 108.4573 108.4419 108.3978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 18 18 10 10 10 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 6 6 6 8 8 8 20 20 20 5 5 5 8 8 8 20 20 20 5 5 6 6 20 20 4 4 4 9 9 9 21 21 21 4 4 4 7 7 7 21 21 21 5 5 5 24 24 24 25 25 25 4 4 12 12 4 4 10 10 2 2 8 8 8 8 32 32 10 10 39 39 1 1 12 12 2 2 2 41 41 41 42 42 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 10 10 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 8 15 19 41 42 4 22 23 4 22 23 33 34 35 33 34 35 36 37 38 36 37 38 7 9 21 7 9 21 7 9 21 3 22 23 3 22 23 3 22 23 10 12 10 12 10 12 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 15 2 15 16 32 16 32 17 39 17 39 1 17 1 17 16 40 16 40 15 40 15 40 43 44 45 43 44 45 43 44 -179.8477 0.0983 -179.8147 -59.299 59.5781 -76.2646 163.1828 47.0367 157.2194 36.6669 -79.4793 55.7347 -64.6646 174.5304 -177.2511 62.3496 -58.4554 -176.4675 62.9876 -57.9717 56.4218 -64.123 174.9177 58.5839 -175.7049 -58.387 -174.4495 -48.7383 68.5796 -58.2112 67.5 -175.1821 -97.1464 22.9626 139.0157 135.5602 -104.3308 11.7223 19.3302 139.4392 -104.5077 -68.0056 111.9267 59.1675 -120.9002 175.7376 -4.3301 66.8073 -171.0717 -55.5964 -59.2218 62.8993 178.3745 -176.6051 -54.484 60.9912 65.5689 -54.6179 -174.3557 -168.0422 71.771 -47.9668 -51.0118 -171.1986 69.0636 176.7388 56.9651 -64.6827 55.5186 -64.2551 174.097 -60.1686 -179.9423 58.4098 -0.0846 179.9683 179.9816 0.0345 -179.9202 -0.2046 0.0154 179.731 179.9909 0.0629 -0.0659 -179.9939 179.9939 -0.0357 0.2763 -179.7533 0.0453 -179.9803 179.9749 -0.0507 179.9751 0.0004 0.0049 -179.9698 -179.8758 -59.9983 60.2667 60.697 -179.4255 -59.1604 -60.4045 59.473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.17570319999987 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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|45 H 1S|2S 1.13098 0.86134 1.02461 0.91770 1.30119 1.26063 1.35557 0.44415 0.43224 0.48720 1.13231 0.85934 0.94112 0.92129 1.16068 1.03993 1.23555 0.36794 0.21270 0.39962 1.15941 0.83090 0.83341 0.73418 0.97736 0.89931 1.12701 0.14261 0.05850 0.33161 1.17432 0.81387 0.72101 0.66120 0.84218 0.91339 0.86573 -0.03446 0.14202 0.06610 1.17438 0.81408 0.72356 0.59228 0.84907 0.88874 0.85773 0.01132 0.12599 0.04116 1.17437 0.81410 0.73051 0.67724 0.89375 0.83599 0.88555 0.18482 0.09219 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AuxInfo=1/0/N:11,19,9,13,14,7,18,17,15,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,10.3,13.3,14.3,16.3/rA:45FONCCCCC3CC3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.609486 0.000000 6.771081 4.465877 0.000000 4.969915 2.866238 2.539460 0.000000 5.917993 3.152807 3.457392 1.572333 0.000000 5.989077 2.981254 1.487066 1.565629 2.604108 0.000000 7.212925 4.436735 3.341257 2.600577 1.557680 3.097664 0.000000 3.725278 2.405741 3.741187 1.529201 2.577352 2.562552 3.959599 0.000000 5.496758 3.912849 4.800494 2.583246 1.548713 3.977419 2.562147 2.971263 0.000000 4.200850 1.410284 4.583738 2.596187 3.264095 3.172803 4.731724 1.430550 3.665793 0.000000 7.301461 5.660323 3.625786 3.233318 2.628148 3.860193 1.545219 4.589456 3.120671 5.665991 0.000000 2.423687 3.692843 4.534769 2.547530 3.601140 3.655947 4.886193 1.413126 3.547250 2.431481 5.148463 0.000000 6.302797 5.257046 1.477770 3.170468 4.418768 2.464549 4.468772 4.022022 5.516638 5.025136 4.383468 4.389617 0.000000 8.122981 5.156023 1.477385 3.822958 4.498746 2.461681 4.127602 4.984840 5.968494 5.574992 4.546366 5.901295 2.440512 0.000000 3.705393 2.484714 5.854308 3.895679 4.563073 4.494444 6.077932 2.480346 4.657540 1.416330 6.937312 2.817863 6.092648 6.847664 0.000000 1.414298 4.195674 5.800437 3.843983 4.790380 4.827923 6.181614 2.446292 4.548508 2.786632 6.508744 1.405654 5.569134 7.099320 2.410863 0.000000 2.424207 3.766366 6.390207 4.402300 5.214277 5.200902 6.717212 2.873349 5.049333 2.456280 7.314426 2.459298 6.340217 7.539953 1.414124 1.399433 0.000000 6.482844 1.475345 5.751302 4.340527 4.480863 4.297586 5.697182 3.760043 5.116805 2.474172 7.022179 4.905241 6.558051 6.225934 2.878566 5.096051 4.292672 0.000000 7.894305 2.411976 5.944831 4.963398 4.837561 4.625826 5.731490 4.806872 5.688831 3.739971 7.196078 6.102033 6.987296 6.101289 4.377818 6.487535 5.787884 1.526551 0.000000 4.833645 3.939407 2.513532 1.107875 2.165554 2.166815 2.782387 2.127663 2.842847 3.459357 2.834888 2.554554 2.765129 3.960184 4.606733 3.958380 4.820615 5.413914 6.068516 0.000000 6.368959 2.491251 3.887580 2.165852 1.108976 2.784816 2.161672 2.851241 2.161535 3.027062 3.540706 4.095037 5.001372 4.686071 4.327305 5.109167 5.238295 3.637393 3.824509 3.059009 0.000000 6.808597 2.762750 2.111906 2.190515 2.599052 1.104689 2.937792 3.171195 4.103428 3.426722 4.043901 4.450757 3.384723 2.528840 4.795837 5.552167 5.728125 3.904693 3.896000 2.992801 2.395836 0.000000 5.678193 2.801762 2.154125 2.210653 3.461209 1.118446 4.178156 2.550537 4.692760 2.878110 4.928111 3.553571 2.646302 2.900044 4.014792 4.503643 4.725009 3.964966 4.462954 2.816935 3.492796 1.778907 0.000000 7.965440 4.882052 4.367279 3.531347 2.166335 4.040685 1.110216 4.737978 2.794208 5.326286 2.177608 5.698961 5.559553 4.978800 6.628804 6.913990 7.345255 5.977495 5.845075 3.812771 2.418984 3.667168 5.086825 0.000000 7.712211 4.437599 2.729279 2.803230 2.190038 2.688390 1.106566 4.257386 3.515570 4.927792 2.162104 5.310433 4.055026 3.201867 6.334230 6.617908 7.083635 5.640285 5.490686 3.082990 2.491948 2.338455 3.783886 1.778818 0.000000 4.903383 3.522711 5.357272 2.894825 2.207772 4.310327 3.523580 2.695699 1.104247 3.096831 4.187053 3.188392 5.986503 6.543411 3.851805 3.908195 4.222319 4.584246 5.368308 3.322020 2.460889 4.451711 4.801634 3.736441 4.362087 0.000000 5.148003 4.695019 4.885530 2.810431 2.210878 4.299619 2.928851 3.201393 1.106481 4.197308 2.916122 3.374923 5.356443 6.181170 5.096915 4.432553 5.209723 5.985065 6.658934 2.630752 3.095859 4.655827 5.014139 3.329022 3.918580 1.781687 0.000000 6.483550 4.606543 5.541677 3.543512 2.194984 4.791563 2.720272 4.031841 1.106468 4.567921 3.295936 4.637722 6.387473 6.580633 5.529073 5.571235 5.988312 5.659312 6.036014 3.804937 2.562959 4.730428 5.589092 2.502676 3.748113 1.788321 1.786416 0.000000 8.383991 6.544806 4.145120 4.228855 3.569755 4.611641 2.190541 5.644600 4.100002 6.675682 1.105956 6.236314 4.945805 4.785015 7.981750 7.605649 8.404180 7.855550 7.865367 3.849415 4.343093 4.669911 5.708547 2.489921 2.502899 5.189835 3.933900 4.078643 0.000000 7.049749 6.019636 4.521538 3.626463 2.898053 4.588600 2.210682 4.746651 2.797502 5.859170 1.105357 5.099543 5.117897 5.571563 7.012479 6.380833 7.251268 7.373758 7.678089 3.148094 3.874410 4.837586 5.592072 2.570427 3.100783 3.862880 2.338731 2.851491 1.784111 0.000000 6.847500 5.674831 2.963440 2.962959 2.936593 3.461208 2.194167 4.318633 3.565707 5.533528 1.104376 4.736661 3.448239 4.025585 6.776802 6.132275 7.045500 7.105247 7.394004 2.285360 3.920728 3.907321 4.449564 3.099734 2.496316 4.520186 3.197476 4.020709 1.779750 1.797170 0.000000 2.634842 4.580911 4.450580 2.751399 3.796611 3.903298 4.835338 2.179263 3.670065 3.434152 4.761413 1.094796 4.103987 5.898764 3.912280 2.164976 3.437905 5.885525 6.985904 2.292021 4.530979 4.811205 3.970169 5.712991 5.310518 3.567010 3.180240 4.737704 5.820420 4.638683 4.224841 0.000000 5.384586 5.186477 2.130577 2.823723 4.152966 2.695377 4.399567 3.495739 4.991345 4.688290 4.156569 3.576136 1.103997 3.401466 5.662435 4.773860 5.711707 6.563930 7.189142 2.149114 4.884703 3.749240 2.892918 5.508950 4.260365 5.409499 4.671389 5.931436 4.876152 4.682557 3.175632 3.121834 0.000000 6.299180 5.291585 2.174269 3.716787 5.106753 2.810397 5.349642 4.247948 6.225155 5.043062 5.431775 4.583982 1.120627 2.765843 5.963940 5.570372 6.209061 6.455163 6.934881 3.507624 5.538537 3.700640 2.528324 6.422018 4.876594 6.543525 6.137632 7.154793 6.022893 6.151814 4.534505 4.455277 1.794634 0.000000 7.143186 6.306812 2.123469 4.089395 5.174547 3.415967 4.941294 5.050319 6.242646 6.107632 4.590876 5.330782 1.104905 2.680742 7.182918 6.526359 7.378909 7.609188 7.949757 3.535081 5.826557 4.215589 3.700211 6.003874 4.479055 6.826312 5.984429 7.036803 4.949168 5.359982 3.586460 4.894461 1.785710 1.802910 0.000000 8.782674 6.224795 2.121581 4.618376 5.257465 3.414159 4.657436 5.845207 6.659639 6.565929 4.768571 6.627141 2.662523 1.105242 7.829008 7.865978 8.425360 7.326037 7.188392 4.535136 5.572805 3.571893 3.877005 5.496180 3.748446 7.330618 6.745500 7.231148 4.814883 5.815037 4.161085 6.469849 3.668291 3.080172 2.424494 0.000000 8.247306 5.168526 2.181497 4.323799 5.172031 2.802830 5.037414 5.229035 6.650915 5.622054 5.572723 6.146433 2.789071 1.120490 6.781052 7.204937 7.512174 6.072796 5.944638 4.580299 5.218787 2.857031 2.808936 5.874957 4.127220 7.085569 6.918444 7.330825 5.880211 6.561280 5.024515 6.264418 3.806127 2.646561 3.134725 1.797885 0.000000 8.643666 5.027723 2.122897 3.986348 4.291501 2.699484 3.754312 5.230938 5.814870 5.682455 4.419103 6.314014 3.396036 1.104861 7.021369 7.523166 7.860667 6.002071 5.643875 4.301251 4.307449 2.308515 3.308603 4.418495 2.695495 6.429631 6.178683 6.274399 4.551630 5.480295 4.162674 6.395721 4.233658 3.792437 3.668049 1.788290 1.800458 0.000000 4.582376 2.758273 6.629772 4.782873 5.311734 5.215514 6.810546 3.473556 5.436158 2.189126 7.802549 3.910838 6.956065 7.480725 1.093015 3.398288 2.162611 2.548978 4.064342 5.589837 4.882532 5.348521 4.670211 7.264537 7.009683 4.577856 5.995931 6.198690 8.816038 7.906623 7.706726 5.005145 6.622819 6.749024 8.058304 8.510750 7.317948 7.574010 0.000000 2.656742 4.672120 7.441774 5.495472 6.274302 6.261933 7.789527 3.966710 6.014029 3.455970 8.374333 3.445471 7.322509 8.567409 2.193888 2.170042 1.093536 4.956428 6.481657 5.885960 6.260808 6.773750 5.720454 8.385601 8.170039 5.117688 6.152136 6.903964 9.469284 8.262901 8.105022 4.329756 6.681124 7.116907 8.349494 9.452078 8.479195 8.905000 2.510367 0.000000 6.425524 2.121297 6.577720 4.840767 4.792491 5.097328 6.105499 4.092253 5.106072 2.757749 7.410852 5.087345 7.358810 7.170948 2.816886 5.095472 4.160527 1.109848 2.187583 5.879075 3.953780 4.751511 4.846117 6.270979 6.223111 4.398060 6.000156 5.555796 8.281045 7.614465 7.583889 6.104036 7.237955 7.318824 8.419919 8.259106 7.097497 6.925692 2.300369 4.694137 0.000000 6.428460 2.121289 6.036527 4.838794 5.272767 4.632553 6.502915 4.092024 5.945580 2.759733 7.750953 5.088039 6.666543 6.460205 2.822063 5.098316 4.165357 1.109821 2.188518 5.852578 4.539015 4.380166 4.038139 6.897634 6.370061 5.378765 6.714869 6.594942 8.606059 8.137949 7.701284 6.105172 6.702114 6.378234 7.735847 7.554902 6.129355 6.372131 2.308895 4.700044 1.802031 0.000000 8.648877 3.383853 6.997826 6.047440 5.906338 5.695945 6.793505 5.787821 6.671411 4.607846 8.275270 7.023225 8.014936 7.070498 5.004728 7.265358 6.412470 2.169537 1.105194 7.152823 4.872400 4.965435 5.454712 6.837041 6.548355 6.274059 7.662907 6.961535 8.924441 8.739327 8.495659 7.956808 8.235072 7.891604 8.978730 8.150951 6.827911 6.592565 4.471531 6.973003 2.532435 2.531671 0.000000 8.157255 2.665725 5.361131 4.857787 4.905340 4.180913 5.619723 4.903946 5.998752 4.010381 7.049042 6.239679 6.422614 5.309623 4.805324 6.753382 6.177229 2.177222 1.103440 5.924941 3.975085 3.385998 3.970300 5.841371 5.177983 5.831466 6.902629 6.411092 7.649520 7.670185 7.152329 7.048340 6.776750 6.307754 7.332719 6.383693 5.049140 4.852923 4.617422 6.933998 3.105573 2.535564 1.791989 0.000000 8.155489 2.667915 5.964260 4.863373 4.393075 4.691363 5.162993 4.906390 5.177361 4.010313 6.680594 6.240817 7.137548 6.153762 4.802122 6.751924 6.173795 2.177191 1.103424 5.954513 3.300928 3.856074 4.787735 5.096862 5.002725 4.950509 6.217767 5.347832 7.289459 7.120625 7.031130 7.049489 7.306984 7.254538 8.050261 7.202522 6.185479 5.560242 4.612029 6.929178 2.532424 3.106204 1.791803 1.789883 0.000000 0.3776272 0.2612035 0.2175170 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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12658 LenP2D= 40063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.72D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -853.590448369887 -853.707321324050 -0.116872954163 -853.957084439516 -0.249763115466 -853.959129165862 -0.002044726346 -853.971176617727 -0.012047451864 -853.972514213537 -0.001337595811 -853.972558265625 -0.000044052087 -853.972562645097 -0.000004379472 -853.972621404496 -0.000058759399 -853.972623870327 -0.000002465831 -853.972623328867 0.000000541460 -853.972624033446 -0.000000704579 -853.972624040968 -0.000000007522 -853.972624041293 -0.000000000325 -853.972624041366 -0.000000000074 -853.972624041333 0.000000000033 -853.972624041 16 8.496439050670e+02 -5.073305917203e+03 1.828545657936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.89623496e-01 -1.19023337e+00 -1.00013778e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 9 8 7 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 1 1 1 1 1 1 1 -0.000598373 0.000209212 0.000133405 0.005255346 -0.005272009 -0.002920490 0.000196380 -0.000227634 0.000068374 -0.000237787 -0.000514162 -0.000137591 -0.000017403 0.000401656 0.000148731 -0.000028449 0.000074684 0.000252572 0.000044283 -0.000041069 -0.000162537 0.002162404 -0.001959143 -0.001063288 0.000104204 -0.000089496 0.000020196 0.006964125 0.006314161 0.003015450 -0.000061683 0.000108097 -0.000100846 0.001338450 0.002664753 0.001355200 -0.000023197 0.000038030 0.000043574 0.000007710 0.000009115 -0.000123362 -0.009641878 -0.003356670 -0.001370904 -0.005468437 -0.002840017 -0.001254331 -0.003208949 0.005741773 0.003116033 0.003399486 -0.002704891 -0.001464906 -0.000236412 -0.000590801 -0.000344594 -0.000478875 -0.000141579 -0.000077036 -0.000025350 -0.000397292 -0.000330673 -0.000017364 -0.000230603 -0.000112709 -0.000112451 0.000223400 -0.000064996 0.000041931 0.000142075 0.000143020 -0.000047235 -0.000209491 -0.000039150 -0.000052973 0.000059245 0.000003204 0.000059274 -0.000052622 -0.000001101 -0.000033473 -0.000046013 -0.000041885 -0.000029599 -0.000097677 0.000118557 -0.000078573 0.000076792 -0.000080090 0.000157252 0.000001516 -0.000063441 -0.000164719 -0.000092097 -0.000039172 0.000000067 0.000009771 -0.000022137 0.000018568 0.000006225 0.000004557 -0.000011154 -0.000028581 0.000019870 -0.000029809 0.000016367 -0.000038645 0.000012900 -0.000046874 0.000032087 0.000028889 0.000037551 0.000013067 -0.000011310 0.002803084 0.001426417 -0.000067689 0.000504143 0.000267607 0.000394892 -0.000191731 -0.000225151 0.000349985 -0.000137776 -0.000025867 0.000187112 -0.000128845 -0.000047167 -0.000040101 -0.000073216 0.000034842 -0.000000017 0.000028642 -0.000064691 0.009641878 0.001752692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.973537806082 -853.973567099816 -0.000029293735 -853.973566972796 0.000000127020 -853.973567209261 -0.000000236465 -853.973567216090 -0.000000006829 -853.973567219939 -0.000000003849 -853.973567220036 -0.000000000097 -853.973567220015 0.000000000021 -853.973567220 8 8.495434062049e+02 -5.071137586770e+03 1.827544302395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.262606 -18.792560 -13.983871 -9.978386 -9.965333 -9.962305 -9.918334 -9.915003 -9.914544 -9.909964 -9.907833 -9.906151 -9.904828 -9.899898 -9.898714 -9.888055 -9.874863 -9.867715 -9.863890 -1.089272 -0.968011 -0.829190 -0.787449 -0.733104 -0.710197 -0.691662 -0.666263 -0.648654 -0.632374 -0.630821 -0.588756 -0.585587 -0.561285 -0.541681 -0.531097 -0.512899 -0.488570 -0.473682 -0.456320 -0.441060 -0.435462 -0.418487 -0.414327 -0.403036 -0.396373 -0.392228 -0.385391 -0.379675 -0.376396 -0.365641 -0.358136 -0.354726 -0.349739 -0.344568 -0.342768 -0.338886 -0.328331 -0.321594 -0.318771 -0.316414 -0.313526 -0.312277 -0.303466 -0.295490 -0.287277 -0.284144 -0.270100 -0.264467 -0.256188 -0.253449 -0.227192 -0.189891 -0.154836 -0.043628 -0.025813 0.047030 0.050487 0.072203 0.076393 0.085864 0.094017 0.096095 0.102653 0.104111 0.109631 0.118491 0.124400 0.129705 0.133647 0.139094 0.142196 0.148021 0.150186 0.159255 0.161059 0.162336 0.163521 0.168945 0.169772 0.172239 0.175154 0.177899 0.181891 0.183233 0.190512 0.197455 0.204681 0.207146 0.209862 0.217617 0.220637 0.229469 0.235774 0.242025 0.245920 0.259186 0.259329 0.265121 0.268566 0.275508 0.276435 0.282879 0.289779 0.301248 0.305481 0.307207 0.311897 0.317998 0.325639 0.335921 0.343541 0.350477 0.354664 0.356522 0.367856 0.370815 0.375630 0.378117 0.383983 0.385592 0.395593 0.403839 0.408270 0.415192 0.419638 0.428551 0.445922 0.451096 0.458632 0.467615 0.475433 0.479341 0.490986 0.503676 0.510094 0.524342 0.544625 0.551068 0.561519 0.572146 0.586553 0.599565 0.607463 0.640496 0.650591 0.655320 0.672035 0.698769 0.708830 0.725316 0.773928 0.815309 0.841465 0.844248 0.871369 0.877314 0.889899 0.909150 0.911783 0.922707 0.930361 0.938874 0.950649 0.958355 0.968641 0.988245 0.991429 0.994821 1.019831 1.036706 1.041394 1.055275 1.063016 1.063714 1.071080 1.074195 1.095950 1.108108 1.118596 1.127087 1.132843 1.141148 1.153581 1.172028 1.185267 1.195989 1.201836 1.202961 1.231826 1.258837 1.264311 1.282379 1.290482 1.308510 1.363476 1.376737 1.386146 1.418146 1.457856 1.541156 1.579219 1.807888 1.955022 22.318452 22.495305 22.501475 22.537746 22.562202 22.582026 22.603830 22.620795 22.621515 22.651965 22.675429 22.682102 22.697277 22.704912 22.749047 22.786090 31.543683 41.576376 53.002434 37.168083 29.115838 22.049951 15.957043 15.955175 15.959481 15.954222 15.954041 15.954540 15.953331 15.957943 15.957725 15.957550 15.956324 15.956757 15.959274 15.958317 15.956560 15.957525 3.675167 2.515123 1.736147 1.579469 1.417909 1.554452 1.511757 1.739508 1.617763 1.377728 1.415977 1.489746 1.526960 1.378866 1.458641 1.770586 1.494805 1.371751 1.432877 2.047080 1.470753 1.040559 1.228649 1.083840 1.251496 1.089191 1.060639 1.272525 1.854205 1.474204 1.548354 1.209174 1.242459 1.228927 1.225421 1.389695 1.085555 1.431641 1.238780 1.178912 1.412553 1.482502 1.302142 1.980400 1.535988 1.477302 1.555858 1.851614 1.233722 1.446031 1.341201 1.245809 1.881163 1.668446 1.445449 1.787288 2.028000 2.263506 1.204790 1.070600 1.159163 1.229179 1.653225 1.523470 1.065793 1.261813 1.273143 1.190117 1.446671 1.286906 1.082724 1.256083 1.191213 1.164793 1.075456 1.288305 1.028778 1.407553 1.182480 1.182889 1.461146 1.103354 1.075734 1.236744 1.166359 1.237435 1.202818 1.283983 1.363528 1.277249 1.204868 1.678029 1.516490 1.567448 1.620136 1.269842 1.491582 1.387980 1.408522 1.339031 1.369188 1.433337 1.329095 1.413433 1.303735 1.548372 1.291744 1.677319 1.273944 1.792200 1.723851 1.423432 1.506320 1.605202 1.821270 1.492119 2.004548 2.074788 2.310164 1.936361 2.070855 1.989606 2.237679 2.202536 2.082683 2.157005 1.875192 2.276438 2.020161 1.983838 2.235007 1.894606 2.198236 2.050266 2.081729 1.927296 2.036661 1.910608 1.962953 2.143885 2.087554 2.738807 2.434478 2.453980 1.983310 2.202271 2.139091 1.774302 2.144383 2.477246 2.436467 2.280482 2.652301 2.671383 2.818069 2.718092 2.878008 2.900653 3.218375 2.943499 3.006479 2.981645 2.943595 2.987483 2.911979 2.858834 2.935566 2.944023 2.864283 2.876855 2.685163 2.828214 2.792010 2.649919 2.593637 2.595635 2.677639 2.823245 2.765088 2.655507 2.928151 2.596687 2.809787 2.827306 2.776750 2.733943 2.783434 2.790324 2.730187 2.874252 2.744660 2.631006 2.772553 2.830948 2.866580 3.102473 2.815177 2.983885 2.893975 2.926293 3.793805 3.400692 5.538754 6.364335 57.406053 57.404687 57.408722 57.389600 57.409820 57.406914 57.397851 57.384806 57.398655 57.398613 57.397978 57.394639 57.398152 57.385229 57.389328 57.387581 80.071570 105.841311 135.434537 8.495434062049D+02 PT4762.400S 2017-12-11T16:58:02.000+01:00 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 45 F O N 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 H H H H H H H -0.215600 -0.270465 -0.094324 -0.165356 -0.078311 -0.445622 -0.381477 0.406900 -0.768867 0.217528 -0.720409 -0.610591 -0.620485 -0.618805 -0.333885 0.336371 -0.417691 -0.251971 -0.690716 0.210880 0.235816 0.222195 0.206531 0.189015 0.224320 0.228723 0.216946 0.210122 0.208210 0.219741 0.230753 0.261971 0.229988 0.188723 0.220846 0.220062 0.187389 0.223013 0.248698 0.250458 0.209466 0.209295 0.209333 0.230487 0.230793 0.00000 -9.96231 -9.91833 -9.91500 -9.91454 -9.90996 -9.90783 -9.90615 -9.90483 -9.89990 -9.89871 -9.88805 -9.87486 -9.86772 -9.86389 -1.08927 -0.96801 -0.82919 -0.78745 -0.73310 -0.71020 -0.69166 -0.66626 -0.64865 -0.63237 -0.63082 -0.58876 -0.58559 -0.56129 -0.54168 -0.53110 -0.51290 -0.48857 -0.47368 -0.45632 -0.44106 -0.43546 -0.41849 -0.41433 -0.40304 -0.39637 -0.39223 -0.38539 -0.37968 -0.37640 -0.36564 -0.35814 -0.35473 -0.34974 -0.34457 -0.34277 -0.33889 -0.32833 -0.32159 -0.31877 -0.31641 -0.31353 -0.31228 -0.30347 -0.29549 -0.28728 -0.28414 -0.27010 -0.26447 -0.25619 -0.25345 -0.22719 -0.18989 -0.15484 -0.04363 -0.02581 0.04703 0.05049 0.07220 0.07639 0.08586 0.09402 0.09610 0.10265 0.10411 0.10963 0.11849 0.12440 0.12970 0.13365 0.13909 0.14220 0.14802 0.15019 0.15926 0.16106 0.16234 0.16352 0.16895 0.16977 0.17224 0.17515 0.17790 0.18189 0.18323 0.19051 0.19745 0.20468 0.20715 0.20986 0.21762 0.22064 0.22947 0.23577 0.24202 0.24592 0.25919 0.25933 0.26512 0.26857 0.27551 0.27644 0.28288 0.28978 0.30125 0.30548 0.30721 0.31190 0.31800 0.32564 0.33592 0.34354 0.35048 0.35466 0.35652 0.36786 0.37082 0.37563 0.37812 0.38398 0.38559 0.39559 0.40384 0.40827 0.41519 0.41964 0.42855 0.44592 0.45110 0.45863 0.46762 0.47543 0.47934 0.49099 0.50368 0.51009 0.52434 0.54462 0.55107 0.56152 0.57215 0.58655 0.59957 0.60746 0.64050 0.65059 0.65532 0.67203 0.69877 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 45 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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|45 H 1S|2S 1.13098 0.86134 1.02471 0.91774 1.29763 1.26689 1.35243 0.44281 0.43536 0.48562 1.13233 0.85934 0.94114 0.92342 1.15568 1.04231 1.23184 0.37395 0.22029 0.39968 1.15941 0.83090 0.83269 0.73779 0.98337 0.89404 1.12676 0.15392 0.04849 0.32839 1.17432 0.81387 0.72073 0.66230 0.84220 0.91146 0.86737 -0.02993 0.14518 0.06173 1.17437 0.81408 0.72347 0.59270 0.84998 0.88968 0.85623 0.00871 0.12706 0.03728 1.17437 0.81410 0.73044 0.67672 0.88004 0.85086 0.88469 0.16842 0.10612 0.15277 1.17432 0.81419 0.72378 0.63909 0.86331 0.87347 0.91024 0.12291 0.09249 0.15665 1.17438 0.81383 0.75079 0.43380 0.91656 0.86704 0.79918 -0.13719 -0.15084 0.13460 1.17425 0.81427 0.72260 0.72166 0.91321 0.91452 0.87744 0.21945 0.24263 0.16490 1.17442 0.81378 0.76668 0.37207 0.87458 0.83864 0.82616 -0.00861 -0.00938 0.14621 1.17425 0.81437 0.72419 0.68811 0.91217 0.88432 0.90788 0.22853 0.17036 0.22305 1.17433 0.81401 0.74782 0.56299 0.90456 0.91056 0.82347 0.16813 0.24800 0.25016 1.17430 0.81431 0.73378 0.68967 0.91004 0.82981 0.93361 0.19563 0.12024 0.22008 1.17431 0.81432 0.73452 0.68314 0.87076 0.94285 0.85745 0.15529 0.23119 0.15533 1.17430 0.81407 0.74442 0.53967 0.90063 0.90822 0.83085 0.00735 0.16184 0.24889 1.17450 0.81397 0.77596 0.32416 0.85595 0.80684 0.83235 -0.05724 -0.00912 0.14455 1.17433 0.81411 0.74584 0.57318 0.94569 0.87484 0.81394 0.15335 0.10051 0.21183 1.17442 0.81420 0.74707 0.61011 0.91385 0.75822 0.90862 0.11710 0.05954 0.14251 1.17422 0.81432 0.72503 0.69265 0.88265 0.90953 0.92691 0.15394 0.18864 0.21938 0.51637 0.27305 0.51639 0.24899 0.51628 0.25741 0.51250 0.28617 0.51470 0.29972 0.51611 0.26171 0.51192 0.25900 0.51172 0.27560 0.51144 0.27873 0.51150 0.28177 0.51306 0.26971 0.51108 0.24895 0.51113 0.22752 0.51544 0.25883 0.50832 0.30222 0.51338 0.26517 0.51325 0.26726 0.50916 0.30302 0.51400 0.26242 0.51634 0.23809 0.51011 0.23890 0.51454 0.27716 0.51454 0.27751 0.50756 0.28233 0.50846 0.26130 0.50841 0.26054 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 45 F O N 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 H H H H H H H -0.215511 -0.279985 -0.095772 -0.169227 -0.073563 -0.438531 -0.370453 0.397849 -0.764941 0.205472 -0.727236 -0.604027 -0.621464 -0.619147 -0.330237 0.338090 -0.407619 -0.245624 -0.687270 0.210579 0.234620 0.226312 0.201333 0.185581 0.222179 0.229085 0.212679 0.209830 0.206727 0.217231 0.239968 0.261343 0.225738 0.189464 0.221451 0.219488 0.187817 0.223579 0.245566 0.250987 0.208298 0.207956 0.210104 0.230235 0.231044 0.00000 3.00303816e-01 -1.16536099e+00 -1.03800429e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7633 -2.9621 -2.6383 4.0395 -122.0508 -106.9805 -116.7898 9.2027 2.5567 2.5282 -6.7771 8.2932 -1.5161 9.2027 2.5567 2.5282 -38.4286 6.6508 -26.4758 -14.3708 -26.1026 -35.1482 -4.4878 6.1136 -28.5440 -5.9257 -3732.7579 -2162.1419 -1743.4367 -140.7699 126.3352 -210.7685 -105.3883 91.7110 -150.2647 -1028.4598 -940.5718 -646.1132 -95.4070 46.7819 -77.8854 0 -853.9735672 7.575E-9 1.817E-5 -5.0386047,6.1658045,-1.1271999,6.8419858,1.9008689,1.8796526 C01 [X(C16H26F1N1O1)] 0.3003038 -1.165361 -1.0380043 @ 0.000010413 -0.000009996 -0.000007332 -0.000055571 0.000015945 0.000025753 -0.000011135 0.000000846 0.000001611 -0.000016362 0.000002799 -0.000028909 -0.000026431 -0.000019217 0.000037011 -0.000002792 0.000010444 -0.000008210 0.000027862 -0.000028295 -0.000031374 -0.000049592 0.000061802 0.000035896 0.000005427 0.000006169 -0.000003023 0.000050251 -0.000032939 -0.000021459 -0.000008025 -0.000087977 -0.000000272 0.000004344 -0.000022522 -0.000006212 0.000008470 -0.000011006 0.000017505 0.000002481 0.000015486 0.000000780 -0.000012425 0.000000846 -0.000000174 0.000004919 -0.000001449 -0.000007725 0.000019651 -0.000005663 -0.000012878 0.000015944 0.000019051 0.000000141 0.000002676 -0.000016547 -0.000007314 0.000017332 0.000001842 -0.000005182 -0.000001076 -0.000000415 -0.000003775 0.000005510 0.000005103 -0.000015546 0.000020123 -0.000008825 0.000011199 -0.000001558 0.000038216 0.000020258 -0.000013204 -0.000002329 0.000019740 0.000000191 -0.000002916 -0.000011976 0.000011555 0.000005299 0.000003482 -0.000008062 0.000001357 0.000005038 -0.000003977 0.000017080 -0.000025347 -0.000032976 0.000020579 -0.000003436 0.000012152 0.000048142 0.000038633 -0.000000126 0.000001927 -0.000000532 -0.000003304 -0.000002985 0.000000993 0.000000306 0.000003080 0.000000424 0.000000095 0.000003429 0.000001877 0.000003980 0.000000081 0.000003164 0.000005039 -0.000000020 0.000000087 0.000002942 -0.000001839 0.000000555 0.000005950 -0.000010507 -0.000004428 0.000002206 -0.000007894 -0.000008470 -0.000005577 0.000002251 -0.000003681 0.000002872 -0.000010373 -0.000006034 0.000008703 -0.000002716 -0.000003136 0.000000526 0.000002944 0.000002923 0.000000273 0.000001714 -0.000000647 241.17570319999987 AuxInfo=1/0/N:11,19,9,13,14,7,18,17,15,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,10.3,13.3,14.3,16.3/rA:45FONCCCCC3CC3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000214145 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H26FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.17570319999987 0 1 AuxInfo=1/0/N:11,19,9,13,14,7,18,17,15,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,10.3,13.3,14.3,16.3/rA:45FONCCCCC3CC3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3636.inp" -scrdir="/scratch/" chk=000214145-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 000214145 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 19 16 14 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 1 1 1 1 1 1 1 18.9984033 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 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 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 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| 0.000216 0.000063 0.098487 0.025740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.070970e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.0763449078 242 560 242 73 73 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 45 45 45 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 0 241.17570319999987 AuxInfo=1/0/N:11,19,9,13,14,7,18,17,15,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,10.3,13.3,14.3,16.3/rA:45FONCCCCC3CC3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.609486 0.000000 6.771080 4.465876 0.000000 4.969914 2.866237 2.539460 0.000000 5.917992 3.152806 3.457391 1.572333 0.000000 5.989076 2.981253 1.487066 1.565629 2.604108 0.000000 7.212925 4.436735 3.341256 2.600577 1.557680 3.097665 0.000000 3.725277 2.405741 3.741186 1.529200 2.577352 2.562552 3.959599 0.000000 5.496758 3.912849 4.800493 2.583247 1.548714 3.977420 2.562146 2.971264 0.000000 4.200850 1.410284 4.583738 2.596186 3.264095 3.172803 4.731724 1.430550 3.665793 0.000000 7.301460 5.660323 3.625786 3.233319 2.628148 3.860193 1.545219 4.589456 3.120671 5.665991 0.000000 2.423686 3.692844 4.534770 2.547531 3.601140 3.655947 4.886194 1.413127 3.547251 2.431482 5.148463 0.000000 6.302797 5.257045 1.477770 3.170468 4.418767 2.464548 4.468772 4.022022 5.516638 5.025136 4.383468 4.389617 0.000000 8.122980 5.156023 1.477385 3.822958 4.498746 2.461680 4.127602 4.984840 5.968494 5.574992 4.546366 5.901296 2.440512 0.000000 3.705393 2.484714 5.854308 3.895679 4.563073 4.494444 6.077932 2.480347 4.657542 1.416330 6.937312 2.817863 6.092648 6.847664 0.000000 1.414297 4.195674 5.800436 3.843982 4.790379 4.827923 6.181613 2.446292 4.548508 2.786632 6.508744 1.405653 5.569134 7.099319 2.410863 0.000000 2.424206 3.766366 6.390207 4.402299 5.214276 5.200902 6.717211 2.873350 5.049333 2.456281 7.314426 2.459297 6.340217 7.539952 1.414124 1.399433 0.000000 6.482844 1.475346 5.751301 4.340527 4.480863 4.297586 5.697182 3.760043 5.116806 2.474172 7.022179 4.905242 6.558051 6.225933 2.878567 5.096051 4.292673 0.000000 7.894304 2.411976 5.944831 4.963398 4.837560 4.625826 5.731490 4.806871 5.688831 3.739970 7.196078 6.102033 6.987296 6.101288 4.377818 6.487535 5.787884 1.526550 0.000000 4.833644 3.939407 2.513532 1.107875 2.165554 2.166815 2.782387 2.127662 2.842848 3.459357 2.834889 2.554555 2.765128 3.960183 4.606733 3.958380 4.820615 5.413914 6.068516 0.000000 6.368958 2.491251 3.887580 2.165852 1.108976 2.784817 2.161673 2.851241 2.161536 3.027061 3.540707 4.095038 5.001372 4.686071 4.327306 5.109166 5.238295 3.637393 3.824508 3.059010 0.000000 6.808597 2.762750 2.111906 2.190516 2.599052 1.104690 2.937793 3.171195 4.103428 3.426721 4.043901 4.450757 3.384722 2.528839 4.795838 5.552167 5.728125 3.904693 3.896000 2.992801 2.395836 0.000000 5.678193 2.801761 2.154125 2.210653 3.461209 1.118446 4.178156 2.550536 4.692761 2.878110 4.928112 3.553572 2.646302 2.900044 4.014793 4.503644 4.725009 3.964966 4.462953 2.816934 3.492796 1.778906 0.000000 7.965439 4.882052 4.367279 3.531347 2.166335 4.040685 1.110216 4.737977 2.794207 5.326286 2.177608 5.698961 5.559553 4.978800 6.628804 6.913989 7.345254 5.977495 5.845075 3.812771 2.418984 3.667169 5.086825 0.000000 7.712210 4.437599 2.729279 2.803230 2.190038 2.688391 1.106567 4.257385 3.515569 4.927791 2.162104 5.310433 4.055026 3.201867 6.334230 6.617907 7.083635 5.640285 5.490686 3.082991 2.491949 2.338455 3.783885 1.778818 0.000000 4.903383 3.522711 5.357272 2.894825 2.207773 4.310327 3.523580 2.695699 1.104248 3.096831 4.187053 3.188392 5.986503 6.543411 3.851806 3.908194 4.222319 4.584246 5.368307 3.322021 2.460889 4.451711 4.801634 3.736441 4.362087 0.000000 5.148003 4.695019 4.885530 2.810430 2.210878 4.299619 2.928850 3.201393 1.106481 4.197308 2.916122 3.374924 5.356442 6.181169 5.096916 4.432553 5.209723 5.985066 6.658934 2.630752 3.095859 4.655827 5.014139 3.329021 3.918579 1.781688 0.000000 6.483549 4.606543 5.541676 3.543512 2.194985 4.791563 2.720272 4.031840 1.106467 4.567921 3.295936 4.637722 6.387473 6.580634 5.529073 5.571234 5.988311 5.659312 6.036014 3.804938 2.562959 4.730429 5.589092 2.502676 3.748113 1.788321 1.786415 0.000000 8.383990 6.544805 4.145120 4.228855 3.569755 4.611641 2.190540 5.644600 4.100001 6.675681 1.105955 6.236314 4.945805 4.785015 7.981750 7.605648 8.404179 7.855550 7.865366 3.849415 4.343093 4.669910 5.708547 2.489921 2.502898 5.189835 3.933899 4.078643 0.000000 7.049749 6.019635 4.521537 3.626463 2.898053 4.588600 2.210681 4.746650 2.797501 5.859170 1.105357 5.099544 5.117897 5.571563 7.012479 6.380832 7.251268 7.373758 7.678089 3.148094 3.874411 4.837586 5.592072 2.570426 3.100782 3.862881 2.338730 2.851491 1.784111 0.000000 6.847499 5.674831 2.963440 2.962960 2.936593 3.461208 2.194167 4.318633 3.565706 5.533528 1.104376 4.736661 3.448239 4.025586 6.776802 6.132274 7.045499 7.105247 7.394004 2.285360 3.920728 3.907321 4.449564 3.099734 2.496316 4.520186 3.197476 4.020709 1.779750 1.797170 0.000000 2.634842 4.580911 4.450580 2.751399 3.796612 3.903298 4.835338 2.179263 3.670065 3.434153 4.761413 1.094796 4.103987 5.898764 3.912280 2.164975 3.437905 5.885525 6.985904 2.292021 4.530980 4.811206 3.970169 5.712992 5.310519 3.567010 3.180240 4.737704 5.820420 4.638683 4.224841 0.000000 5.384586 5.186478 2.130577 2.823724 4.152966 2.695377 4.399567 3.495739 4.991346 4.688290 4.156569 3.576137 1.103997 3.401466 5.662436 4.773860 5.711707 6.563930 7.189142 2.149114 4.884703 3.749240 2.892919 5.508950 4.260365 5.409500 4.671389 5.931436 4.876152 4.682558 3.175632 3.121835 0.000000 6.299180 5.291585 2.174269 3.716787 5.106752 2.810397 5.349642 4.247948 6.225155 5.043062 5.431775 4.583983 1.120627 2.765843 5.963941 5.570372 6.209061 6.455163 6.934881 3.507623 5.538537 3.700640 2.528325 6.422018 4.876594 6.543525 6.137632 7.154793 6.022893 6.151814 4.534504 4.455277 1.794633 0.000000 7.143186 6.306811 2.123470 4.089395 5.174547 3.415966 4.941294 5.050319 6.242646 6.107632 4.590876 5.330783 1.104906 2.680742 7.182918 6.526359 7.378908 7.609188 7.949757 3.535081 5.826557 4.215588 3.700211 6.003874 4.479055 6.826313 5.984429 7.036803 4.949168 5.359982 3.586460 4.894461 1.785710 1.802910 0.000000 8.782673 6.224794 2.121581 4.618376 5.257465 3.414159 4.657436 5.845207 6.659639 6.565928 4.768571 6.627141 2.662523 1.105242 7.829008 7.865977 8.425359 7.326037 7.188392 4.535136 5.572805 3.571893 3.877004 5.496180 3.748446 7.330619 6.745500 7.231148 4.814883 5.815037 4.161085 6.469849 3.668290 3.080172 2.424493 0.000000 8.247305 5.168525 2.181497 4.323798 5.172031 2.802830 5.037414 5.229034 6.650915 5.622053 5.572723 6.146433 2.789071 1.120490 6.781052 7.204937 7.512173 6.072795 5.944638 4.580298 5.218787 2.857030 2.808935 5.874958 4.127220 7.085569 6.918443 7.330825 5.880211 6.561280 5.024515 6.264417 3.806126 2.646560 3.134724 1.797884 0.000000 8.643665 5.027722 2.122896 3.986348 4.291501 2.699484 3.754312 5.230938 5.814870 5.682454 4.419103 6.314015 3.396036 1.104861 7.021369 7.523165 7.860666 6.002070 5.643875 4.301251 4.307449 2.308515 3.308603 4.418495 2.695495 6.429632 6.178682 6.274399 4.551630 5.480295 4.162674 6.395721 4.233658 3.792437 3.668048 1.788290 1.800458 0.000000 4.582375 2.758273 6.629772 4.782872 5.311733 5.215513 6.810546 3.473556 5.436159 2.189126 7.802548 3.910838 6.956064 7.480724 1.093015 3.398288 2.162612 2.548978 4.064341 5.589836 4.882531 5.348521 4.670211 7.264537 7.009683 4.577855 5.995931 6.198690 8.816037 7.906623 7.706726 5.005146 6.622819 6.749023 8.058304 8.510749 7.317947 7.574009 0.000000 2.656742 4.672120 7.441774 5.495472 6.274302 6.261933 7.789527 3.966711 6.014029 3.455970 8.374333 3.445471 7.322510 8.567409 2.193887 2.170043 1.093536 4.956429 6.481657 5.885960 6.260808 6.773750 5.720455 8.385601 8.170040 5.117688 6.152137 6.903964 9.469284 8.262902 8.105022 4.329756 6.681125 7.116907 8.349494 9.452078 8.479195 8.905000 2.510368 0.000000 6.425524 2.121297 6.577721 4.840767 4.792491 5.097328 6.105499 4.092254 5.106073 2.757749 7.410852 5.087345 7.358810 7.170948 2.816886 5.095472 4.160527 1.109849 2.187584 5.879075 3.953780 4.751512 4.846117 6.270979 6.223112 4.398059 6.000156 5.555796 8.281044 7.614465 7.583889 6.104037 7.237955 7.318824 8.419920 8.259106 7.097497 6.925692 2.300369 4.694137 0.000000 6.428459 2.121289 6.036527 4.838794 5.272766 4.632554 6.502915 4.092025 5.945581 2.759733 7.750953 5.088039 6.666543 6.460205 2.822063 5.098316 4.165357 1.109821 2.188518 5.852578 4.539014 4.380166 4.038139 6.897634 6.370061 5.378765 6.714869 6.594942 8.606059 8.137949 7.701284 6.105173 6.702115 6.378234 7.735847 7.554901 6.129355 6.372130 2.308895 4.700044 1.802031 0.000000 8.648876 3.383853 6.997825 6.047439 5.906337 5.695945 6.793505 5.787821 6.671412 4.607845 8.275270 7.023225 8.014936 7.070497 5.004728 7.265358 6.412470 2.169537 1.105194 7.152823 4.872400 4.965435 5.454711 6.837041 6.548355 6.274059 7.662907 6.961536 8.924440 8.739327 8.495659 7.956808 8.235072 7.891603 8.978730 8.150950 6.827910 6.592565 4.471531 6.973002 2.532435 2.531671 0.000000 8.157254 2.665725 5.361130 4.857787 4.905339 4.180914 5.619723 4.903946 5.998752 4.010380 7.049042 6.239680 6.422614 5.309622 4.805324 6.753381 6.177228 2.177222 1.103439 5.924941 3.975084 3.385998 3.970300 5.841371 5.177983 5.831466 6.902628 6.411092 7.649519 7.670184 7.152329 7.048341 6.776751 6.307754 7.332719 6.383693 5.049140 4.852922 4.617422 6.933998 3.105573 2.535564 1.791988 0.000000 8.155489 2.667915 5.964260 4.863373 4.393075 4.691364 5.162993 4.906390 5.177362 4.010313 6.680594 6.240817 7.137548 6.153761 4.802122 6.751924 6.173795 2.177191 1.103424 5.954514 3.300928 3.856075 4.787735 5.096862 5.002725 4.950508 6.217768 5.347833 7.289458 7.120625 7.031130 7.049489 7.306985 7.254539 8.050261 7.202522 6.185479 5.560242 4.612029 6.929178 2.532424 3.106204 1.791803 1.789883 0.000000 C16H26FNO 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 0 241.17570319999987 AuxInfo=1/0/N:11,19,9,13,14,7,18,17,15,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,10.3,13.3,14.3,16.3/rA:45FONCCCCC3CC3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3776272 0.2612035 0.2175170 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= 13861 NPrTT= 69112 LenC2= 12658 LenP2D= 40063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.72D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -853.592484043772 -853.708138143471 -0.115654099699 -853.958611606475 -0.250473463005 -853.961507062178 -0.002895455703 -853.972431493362 -0.010924431183 -853.973847547489 -0.001416054127 -853.973893116677 -0.000045569188 -853.973897121668 -0.000004004991 -853.973686707413 0.000210414255 -853.973688957554 -0.000002250141 -853.973688777344 0.000000180210 -853.973689031680 -0.000000254336 -853.973689036230 -0.000000004550 -853.973689036501 -0.000000000271 -853.973689036530 -0.000000000029 -853.973689036512 0.000000000018 -853.973689037 16 8.495427475741e+02 -5.071136596550e+03 1.827543815031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197644 IEndB= 197644 NGot= 402653184 MDV= 402530987 LenX= 402530987 LenY= 402471982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.91D+02 9.55D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 9.12D+01 2.27D+00. 135 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 3.40D-01 5.71D-02. 135 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 7.77D-05 8.12D-04. 63 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 9.10D-09 9.36D-06. 5 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 7.36D-13 6.30D-08. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 6.73D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 610 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.574 -5.365 195.325 -4.806 1.204 146.994 349.808 -15.222 357.028 -16.049 5.884 222.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6635.800S 2017-12-11T17:25:58.000+01:00 -24.26261 -18.79259 -13.98386 -9.97840 -9.96536 -9.96230 -9.91834 -9.91502 -9.91455 -9.90997 -9.90783 -9.90615 -9.90483 -9.89989 -9.89872 -9.88808 -9.87488 -9.86773 -9.86389 -1.08928 -0.96802 -0.82919 -0.78746 -0.73311 -0.71020 -0.69167 -0.66627 -0.64866 -0.63238 -0.63082 -0.58876 -0.58559 -0.56129 -0.54168 -0.53110 -0.51290 -0.48858 -0.47369 -0.45633 -0.44106 -0.43546 -0.41849 -0.41433 -0.40304 -0.39638 -0.39224 -0.38540 -0.37968 -0.37640 -0.36564 -0.35814 -0.35473 -0.34974 -0.34457 -0.34277 -0.33888 -0.32833 -0.32159 -0.31877 -0.31642 -0.31353 -0.31228 -0.30347 -0.29549 -0.28729 -0.28415 -0.27011 -0.26447 -0.25619 -0.25345 -0.22720 -0.18990 -0.15482 -0.04363 -0.02581 0.04701 0.05047 0.07219 0.07639 0.08586 0.09403 0.09610 0.10266 0.10410 0.10963 0.11849 0.12441 0.12970 0.13364 0.13906 0.14219 0.14803 0.15019 0.15926 0.16106 0.16235 0.16352 0.16894 0.16977 0.17225 0.17517 0.17790 0.18189 0.18322 0.19051 0.19746 0.20468 0.20713 0.20986 0.21762 0.22063 0.22946 0.23577 0.24201 0.24591 0.25918 0.25933 0.26508 0.26858 0.27552 0.27642 0.28286 0.28975 0.30125 0.30551 0.30719 0.31187 0.31800 0.32565 0.33592 0.34354 0.35048 0.35466 0.35648 0.36783 0.37081 0.37561 0.37810 0.38395 0.38557 0.39559 0.40381 0.40827 0.41518 0.41960 0.42852 0.44592 0.45110 0.45864 0.46760 0.47544 0.47933 0.49097 0.50367 0.51005 0.52430 0.54462 0.55099 0.56145 0.57213 0.58654 0.59955 0.60743 0.64044 0.65056 0.65534 0.67198 0.69873 0.70879 0.72532 0.77387 0.81528 0.84145 0.84424 0.87136 0.87732 0.88989 0.90915 0.91176 0.92270 0.93035 0.93885 0.95063 0.95835 0.96864 0.98821 0.99142 0.99481 1.01982 1.03669 1.04138 1.05528 1.06301 1.06372 1.07107 1.07419 1.09596 1.10810 1.11859 1.12706 1.13284 1.14115 1.15358 1.17202 1.18525 1.19597 1.20184 1.20296 1.23180 1.25884 1.26432 1.28236 1.29047 1.30850 1.36347 1.37675 1.38614 1.41814 1.45784 1.54117 1.57921 1.80784 1.95500 22.31844 22.49530 22.50147 22.53775 22.56219 22.58202 22.60383 22.62080 22.62151 22.65196 22.67541 22.68209 22.69726 22.70489 22.74904 22.78608 31.54370 41.57635 53.00243 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 45 F O N 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 H H H H H H H -0.215506 -0.279965 -0.095868 -0.169482 -0.074133 -0.438563 -0.370278 0.398000 -0.764879 0.205447 -0.727207 -0.603989 -0.621289 -0.619171 -0.330149 0.338083 -0.407590 -0.245442 -0.687400 0.210634 0.234731 0.226326 0.201357 0.185620 0.222151 0.229108 0.212711 0.209877 0.206705 0.217252 0.239952 0.261295 0.225698 0.189442 0.221413 0.219506 0.187852 0.223585 0.245542 0.250978 0.208272 0.207951 0.210110 0.230266 0.231046 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 F O N C C C C C C C C C C C C C C C C -0.215506 -0.279965 -0.095868 0.041152 0.160598 -0.010880 0.037494 0.398000 -0.113183 0.205447 -0.063298 -0.342694 0.015263 0.011772 -0.084607 0.338083 -0.156612 0.170781 -0.015979 0.00000 -1.87160210e-02 1.55603080e+00 -3.21509516e-01 2.12574198e+02 -5.36473632e+00 1.95325439e+02 -4.80635742e+00 1.20357880e+00 1.46993757e+02 -6.2022 0.0002 0.0006 0.0008 8.7942 10.3702 25.0657 30.6132 47.4194 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2930 30.5816 47.2290 54.0575 64.6613 78.2623 84.0423 96.3334 121.1747 145.0656 155.1837 193.6065 211.0282 218.2586 226.4897 239.6713 245.3022 250.5093 257.2903 273.5526 291.9199 315.6525 331.3659 355.6830 373.4622 380.0126 394.6648 423.2060 444.4230 481.6358 494.9639 539.5159 545.5715 598.0616 642.9426 714.1969 730.2762 755.1165 763.8829 788.4442 798.9574 832.0180 832.7743 868.1983 877.1582 892.3184 909.6169 927.3462 965.4854 985.1118 991.4685 1020.7350 1026.3058 1031.9553 1035.9941 1056.1271 1088.8750 1094.3265 1107.1836 1117.4871 1132.5383 1135.3141 1143.4590 1149.9210 1155.6948 1180.1038 1194.4345 1224.1966 1239.9729 1247.0970 1263.3019 1263.4882 1281.3883 1293.6426 1297.1625 1315.8143 1332.3641 1353.2607 1359.3961 1367.3467 1383.8272 1385.4541 1389.4076 1399.1204 1415.1487 1418.1312 1439.2318 1455.2412 1459.3243 1462.2308 1464.0868 1472.2038 1473.2628 1473.7949 1475.0000 1477.6949 1483.0017 1484.3210 1486.0241 1493.7105 1495.3685 1600.5202 1608.6566 2843.9097 2853.4406 2871.4044 2950.8474 2965.3780 2972.6519 2979.8164 2986.7013 2996.0001 3002.6635 3008.5047 3013.8775 3020.8966 3029.3670 3041.4873 3062.5495 3068.6749 3072.7044 3075.8899 3078.3372 3083.0453 3093.5743 3103.9459 3153.7360 3160.6837 3181.0386 2.9980 3.6329 2.8639 4.1331 3.1482 3.0623 2.8899 2.3818 1.8808 2.8905 5.9867 2.9207 1.6022 2.4727 1.1609 1.1072 2.5210 1.1782 2.0530 1.6080 2.6537 3.0783 3.8092 3.7557 4.2720 2.0880 2.5191 2.9727 2.5275 3.3471 4.3269 2.7431 3.9862 3.7796 6.1986 5.1271 3.4606 3.7373 1.3233 1.7654 2.1763 3.1871 1.1358 2.0361 1.5151 2.9627 1.3408 2.9509 1.6837 1.9228 1.6370 2.3220 1.5246 1.5217 2.8015 2.9850 1.3812 1.8197 1.9178 2.0334 1.5451 1.4369 1.8017 1.5630 1.9409 2.6804 2.5851 1.5906 3.2209 1.8500 1.1502 1.7733 1.1602 1.3590 1.4225 1.5490 1.3490 1.3248 1.4382 1.3506 2.7504 1.3641 1.2320 1.3294 3.6495 1.1561 1.1556 1.0751 1.0482 1.0431 1.0651 1.1582 1.2068 1.1092 1.0700 1.0727 1.2366 1.0719 1.0544 1.0872 1.2461 7.6548 7.0780 1.0571 1.0605 1.0676 1.0553 1.0645 1.0363 1.0411 1.0745 1.0361 1.0846 1.1074 1.0720 1.0718 1.0960 1.0887 1.0989 1.0984 1.1009 1.0988 1.1006 1.1003 1.0989 1.1014 1.0920 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