Gaussian 09 GINC-KIMIK2081 CBGUSER 000250955 EM64L-G09RevD.01 9-Feb-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 311.17460959999977 0 1 AuxInfo=1/0/N:23,12,20,13,14,16,17,19,10,9,11,15,18,21,22,1,2,3,8,6,7,4,5/E:(4,5)(6,7)(16,17,18)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:43FFFO1O1NNNCCC3CC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s10;s9;s11;s11;s7;s13s15;s14s15;s4s6;s8;s19;s5s7s8;s1s2s3s18;s20;s9;s10;s10;s12;s12;s12;s6;s13;s14;s16;s17;s7;s19;s19;s20;s20;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15704.inp" -scrdir="/scratch/" chk=000250955.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 000250955 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 19 19 19 16 16 14 14 14 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 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 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 1 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 23 23 23 22 22 22 18 21 9 18 30 15 21 35 19 21 40 10 12 24 11 25 26 13 14 27 28 29 16 31 17 32 16 17 33 34 22 20 36 37 23 38 39 41 42 43 1.34 1.3411 1.3342 1.2126 1.2193 1.4963 1.3767 1.0169 1.4311 1.4219 1.0214 1.4878 1.4205 1.0187 1.543 1.5299 1.1275 1.5038 1.1097 1.1131 1.4043 1.403 1.0989 1.0971 1.0959 1.3934 1.0899 1.3933 1.0931 1.4056 1.4111 1.0964 1.0877 1.5635 1.5361 1.1131 1.118 1.5248 1.1095 1.1095 1.0949 1.0964 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 15 15 21 19 19 21 6 6 6 10 10 12 9 9 9 11 11 25 10 10 13 9 9 9 27 27 28 11 11 16 11 11 17 7 7 16 13 13 15 14 14 15 4 4 6 8 8 8 20 20 36 19 19 19 23 23 38 5 5 7 1 1 1 2 2 3 20 20 20 41 41 42 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 30 30 21 35 35 21 40 40 10 12 24 12 24 24 11 25 26 25 26 26 13 14 14 27 28 29 28 29 29 16 31 31 17 32 32 16 17 17 15 33 33 15 34 34 6 22 22 20 36 37 36 37 37 23 38 39 38 39 39 7 8 8 2 3 18 3 18 18 41 42 43 42 43 43 120.3625 116.7957 122.3797 124.7338 115.3984 118.9697 116.9275 113.7874 118.9736 110.1458 108.7057 107.8922 111.0576 109.5465 109.4292 114.5277 109.8273 108.4496 110.1809 108.5076 104.8768 119.294 121.6853 119.0056 111.303 111.0248 112.8654 106.97 107.1097 107.2694 121.0605 120.104 118.8354 120.7632 120.3222 118.9064 122.91 117.0978 119.983 119.493 120.0896 120.4166 119.6934 119.3437 120.9626 125.0959 119.6174 115.2631 113.4086 106.9184 108.5653 110.9884 109.7371 106.975 113.1418 109.793 108.6193 110.1673 109.6518 105.1476 123.7248 122.4211 113.7869 104.5457 104.9773 114.7265 104.905 114.455 112.2308 112.1216 111.7705 110.9347 107.6497 106.9559 107.1399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 30 30 30 9 9 30 30 21 21 35 35 15 15 35 35 21 21 21 40 40 40 19 19 40 40 6 6 6 12 12 12 24 24 24 6 6 6 10 10 10 24 24 24 9 9 25 25 26 26 10 10 14 14 10 10 13 13 11 11 31 31 11 11 32 32 7 7 17 17 7 7 16 16 4 4 4 6 6 6 8 8 8 36 36 36 37 37 37 19 19 19 38 38 38 39 39 39 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 18 18 18 18 15 15 15 15 21 21 21 21 19 19 19 19 19 19 21 21 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 10 12 24 10 12 24 4 22 4 22 16 17 16 17 5 8 5 8 20 36 37 20 36 37 5 7 5 7 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 13 14 13 14 13 14 16 31 16 31 17 32 17 32 15 33 15 33 15 34 15 34 13 33 13 33 14 34 14 34 1 2 3 1 2 3 23 38 39 23 38 39 23 38 39 41 42 43 41 42 43 41 42 43 114.3947 -123.716 -5.1381 -57.9896 63.8998 -177.5224 3.8023 -177.9835 175.75 -6.0358 -5.3935 175.7061 -174.3882 6.7113 3.8584 -173.22 172.4903 -4.5881 86.9173 -150.4234 -35.3313 -57.9323 64.727 179.8191 15.0432 -167.8354 158.0167 -24.8618 -56.2183 68.3668 -177.5541 -176.7024 -52.1173 61.9618 62.3044 -173.1106 -59.0315 57.9022 176.9473 -62.572 179.2346 -61.7202 58.7604 -59.7032 59.342 179.8226 142.7487 -38.6822 18.351 -163.0799 -95.9473 82.6218 178.6311 -1.3356 0.0233 -179.9433 -178.895 2.1597 -0.3219 -179.2672 0.1478 179.8261 -179.8851 -0.2068 0.4433 -179.3669 179.4033 -0.4069 -178.8959 1.4269 -0.026 -179.7032 178.6673 -1.5256 -0.267 179.5401 -120.8421 118.2818 -1.1334 60.8386 -60.0375 -179.4528 70.3481 -53.176 -167.6513 -50.0314 -173.5555 71.9692 -168.0566 68.4194 -46.056 -64.9829 55.9991 175.5077 58.335 179.317 -61.1745 173.5964 -65.4216 54.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 12464 LenP2D= 38407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.36D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00147 0.00306 0.00359 0.00386 0.00428 0.00448 0.00573 0.00769 0.00868 0.01040 0.01081 0.01334 0.01413 0.01548 0.01782 0.01940 0.02055 0.02065 0.02101 0.02104 0.02122 0.02142 0.02303 0.03461 0.03499 0.03868 0.03933 0.04067 0.04797 0.04858 0.05338 0.05471 0.05492 0.05522 0.05534 0.05587 0.05646 0.06128 0.08486 0.09590 0.09814 0.09901 0.10895 0.12319 0.12768 0.13287 0.15630 0.15902 0.15942 0.15991 0.15996 0.15998 0.16001 0.16003 0.16006 0.16017 0.16022 0.16074 0.16117 0.17578 0.18263 0.21693 0.21963 0.21983 0.21994 0.22201 0.22909 0.23182 0.23391 0.23683 0.24195 0.24477 0.24747 0.25046 0.25324 0.25595 0.26292 0.26948 0.28969 0.29175 0.29934 0.30260 0.31202 0.31733 0.32106 0.32265 0.32310 0.32622 0.32650 0.32661 0.33041 0.33803 0.33825 0.33978 0.34036 0.34105 0.34144 0.34208 0.34313 0.34819 0.35051 0.35206 0.35571 0.36627 0.40187 0.41086 0.41570 0.41717 0.42334 0.44110 0.44571 0.44689 0.44828 0.45224 0.45722 0.47701 0.48815 0.53259 0.56399 0.58925 0.90033 0.97856 RFO step: Lambda=-2.34184725D-08. 1 2 0.00057513 0.00000024 0.00000014 0.00000012 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 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 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 2.70181 2.65912 2.64895 2.38396 2.39724 2.80008 2.58425 1.93496 2.68433 2.66271 1.93169 2.78257 2.63794 1.92822 2.93321 2.91895 2.08674 2.88227 2.09601 2.09701 2.67772 2.68143 2.08496 2.08792 2.09060 2.66447 2.07448 2.65941 2.07123 2.68407 2.68678 2.06206 2.07509 2.93906 2.92505 2.09331 2.08521 2.91721 2.09056 2.09442 2.09109 2.09249 2.08784 2.13132 2.07133 2.07918 2.23070 2.00403 2.04833 2.11053 2.06313 2.10674 1.93473 1.92584 1.83649 1.94769 1.91681 1.89874 2.02006 1.90172 1.85764 1.90888 1.92211 1.84500 2.09468 2.13614 2.05199 1.93381 1.92310 1.94068 1.88990 1.89220 1.88255 2.13673 2.08068 2.06577 2.11043 2.10602 2.06669 2.15713 2.05043 2.07562 2.08239 2.11995 2.08084 2.10921 2.08163 2.09230 2.21388 2.08321 1.98602 1.98591 1.89396 1.85961 1.91906 1.91371 1.88850 1.98325 1.89496 1.88132 1.92357 1.91308 1.86341 2.16688 2.13751 1.97878 1.85785 1.86396 1.96964 1.87610 1.94118 1.94949 1.94337 1.94110 1.93973 1.88685 1.87139 1.87840 2.15959 -1.95691 0.08840 -0.92546 1.24122 -2.99666 0.00814 3.13675 3.09296 -0.06163 0.02216 -3.12404 -3.10163 0.03536 -0.00251 -3.13686 3.12089 -0.01347 1.68971 -2.45117 -0.42123 -1.37239 0.76991 2.79986 0.03491 -3.11379 3.09502 -0.05367 -0.92910 1.23005 -3.07098 -3.08327 -0.92412 1.05804 1.09286 -3.03118 -1.04902 1.02023 3.11139 -1.08541 -3.10375 -1.01260 1.07380 -0.98616 1.10499 -3.09180 2.51908 -0.65267 0.36368 -2.80807 -1.65668 1.45477 3.10927 -0.03290 -0.00360 3.13741 -3.11080 0.04048 0.00134 -3.13056 0.00391 3.14032 -3.13711 -0.00070 0.00054 -3.13185 3.13266 0.00026 3.13505 -0.00148 -0.00187 -3.13840 -3.13749 -0.00515 -0.00029 3.13205 -3.07763 1.11895 -0.97723 0.07589 -2.01071 2.17629 1.09637 -1.05066 -3.06309 -1.03210 3.10405 1.09162 -3.10641 1.02974 -0.98269 -1.09160 1.01403 3.10648 1.03966 -3.13789 -1.04544 3.08564 -1.09192 1.00053 -0.00003 0.00007 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -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 -0.00003 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 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00007 -0.00009 -0.00008 -0.00011 -0.00010 -0.00001 0.00000 -0.00002 0.00000 0.00005 0.00001 0.00006 0.00001 -0.00002 0.00006 -0.00004 0.00004 -0.00006 -0.00008 -0.00002 -0.00004 0.00000 -0.00007 0.00002 -0.00005 0.00003 0.00005 0.00002 0.00004 -0.00011 -0.00006 -0.00001 0.00010 0.00015 0.00020 -0.00018 -0.00015 -0.00013 -0.00009 -0.00006 -0.00004 -0.00008 -0.00005 -0.00002 0.00007 0.00009 0.00007 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00009 0.00027 -0.00018 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00010 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00012 0.00006 0.00001 0.00008 0.00000 -0.00004 -0.00012 0.00005 0.00003 0.00004 0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00006 0.00010 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00011 0.00000 -0.00002 -0.00013 0.00008 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00040 0.00046 0.00045 0.00047 0.00054 0.00053 0.00003 -0.00012 -0.00005 -0.00020 0.00077 0.00070 0.00057 0.00050 0.00015 0.00016 0.00036 0.00037 -0.00083 -0.00089 -0.00088 -0.00039 -0.00046 -0.00045 0.00037 0.00035 -0.00008 -0.00010 -0.00024 -0.00024 -0.00020 -0.00029 -0.00029 -0.00026 -0.00030 -0.00030 -0.00026 0.00000 -0.00004 -0.00001 -0.00005 -0.00009 -0.00006 -0.00002 -0.00006 -0.00003 -0.00008 -0.00003 -0.00009 -0.00004 -0.00012 -0.00007 0.00008 0.00009 0.00003 0.00004 -0.00004 -0.00014 0.00001 -0.00009 -0.00002 0.00017 -0.00002 0.00016 -0.00008 -0.00012 0.00002 -0.00002 -0.00012 -0.00030 -0.00005 -0.00023 0.00017 0.00020 0.00010 0.00014 -0.00021 -0.00008 -0.00002 -0.00007 0.00006 0.00012 -0.00030 -0.00029 -0.00028 -0.00021 -0.00020 -0.00019 -0.00017 -0.00016 -0.00015 -0.00008 -0.00005 -0.00008 -0.00010 -0.00008 -0.00011 -0.00008 -0.00006 -0.00009 2.70172 2.65939 2.64878 2.38397 2.39722 2.80007 2.58423 1.93496 2.68433 2.66271 1.93169 2.78261 2.63794 1.92823 2.93316 2.91895 2.08676 2.88226 2.09602 2.09700 2.67770 2.68143 2.08495 2.08792 2.09059 2.66447 2.07448 2.65940 2.07124 2.68407 2.68679 2.06206 2.07509 2.93896 2.92504 2.09330 2.08524 2.91721 2.09055 2.09442 2.09108 2.09249 2.08784 2.13127 2.07136 2.07919 2.23070 2.00405 2.04831 2.11051 2.06314 2.10673 1.93461 1.92590 1.83650 1.94777 1.91681 1.89870 2.01994 1.90177 1.85767 1.90892 1.92213 1.84501 2.09472 2.13610 2.05199 1.93378 1.92309 1.94071 1.88989 1.89220 1.88257 2.13673 2.08069 2.06577 2.11044 2.10600 2.06670 2.15715 2.05042 2.07561 2.08239 2.11994 2.08084 2.10921 2.08165 2.09229 2.21390 2.08323 1.98599 1.98593 1.89389 1.85971 1.91904 1.91369 1.88849 1.98326 1.89493 1.88131 1.92358 1.91310 1.86341 2.16687 2.13754 1.97876 1.85782 1.86406 1.96964 1.87608 1.94105 1.94957 1.94339 1.94111 1.93971 1.88685 1.87139 1.87838 2.15999 -1.95645 0.08885 -0.92499 1.24176 -2.99613 0.00817 3.13663 3.09291 -0.06182 0.02293 -3.12334 -3.10106 0.03586 -0.00236 -3.13670 3.12124 -0.01309 1.68888 -2.45207 -0.42211 -1.37278 0.76946 2.79941 0.03527 -3.11344 3.09494 -0.05377 -0.92934 1.22981 -3.07118 -3.08356 -0.92442 1.05778 1.09256 -3.03148 -1.04928 1.02023 3.11135 -1.08541 -3.10380 -1.01269 1.07374 -0.98618 1.10493 -3.09183 2.51900 -0.65270 0.36359 -2.80811 -1.65680 1.45469 3.10935 -0.03281 -0.00357 3.13746 -3.11084 0.04035 0.00135 -3.13065 0.00390 3.14049 -3.13713 -0.00054 0.00046 -3.13197 3.13267 0.00024 3.13493 -0.00178 -0.00192 -3.13863 -3.13733 -0.00495 -0.00019 3.13219 -3.07784 1.11887 -0.97725 0.07582 -2.01066 2.17641 1.09607 -1.05095 -3.06337 -1.03231 3.10385 1.09143 -3.10658 1.02958 -0.98284 -1.09168 1.01398 3.10640 1.03956 -3.13797 -1.04555 3.08556 -1.09198 1.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000007 0.002414 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.018610e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 23 23 23 22 22 22 18 21 9 18 30 15 21 35 19 21 40 10 12 24 11 25 26 13 14 27 28 29 16 31 17 32 16 17 33 34 22 20 36 37 23 38 39 41 42 43 1.4297 1.4071 1.4018 1.2615 1.2686 1.4817 1.3675 1.0239 1.4205 1.409 1.0222 1.4725 1.3959 1.0204 1.5522 1.5446 1.1043 1.5252 1.1092 1.1097 1.417 1.419 1.1033 1.1049 1.1063 1.41 1.0978 1.4073 1.0961 1.4204 1.4218 1.0912 1.0981 1.5553 1.5479 1.1077 1.1034 1.5437 1.1063 1.1083 1.1066 1.1073 1.1048 -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 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 9 9 18 15 15 21 19 19 21 6 6 6 10 10 12 9 9 9 11 11 25 10 10 13 9 9 9 27 27 28 11 11 16 11 11 17 7 7 16 13 13 15 14 14 15 4 4 6 8 8 8 20 20 36 19 19 19 23 23 38 5 5 7 1 1 1 2 2 3 20 20 20 41 41 42 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 30 30 21 35 35 21 40 40 10 12 24 12 24 24 11 25 26 25 26 26 13 14 14 27 28 29 28 29 29 16 31 31 17 32 32 16 17 17 15 33 33 15 34 34 6 22 22 20 36 37 36 37 37 23 38 39 38 39 39 7 8 8 2 3 18 3 18 18 41 42 43 42 43 43 122.1156 118.6784 119.1282 127.8099 114.8223 117.3604 120.9243 118.2089 120.7076 110.852 110.3425 105.2232 111.5943 109.8252 108.7896 115.7409 108.9606 106.4352 109.3707 110.1287 105.711 120.0165 122.3918 117.5702 110.7991 110.1856 111.1927 108.2832 108.4148 107.8624 122.4258 119.2145 118.3597 120.9187 120.6663 118.4127 123.5946 117.4808 118.924 119.3119 121.4643 119.2231 120.849 119.2688 119.8801 126.8462 119.3592 113.7906 113.7843 108.5157 106.5478 109.9541 109.6474 108.2032 113.632 108.5731 107.7915 110.2124 109.6114 106.7656 124.1528 122.4704 113.3755 106.4468 106.7969 112.8522 107.4927 111.2216 111.6974 111.3467 111.2169 111.1383 108.1083 107.2227 107.6242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 30 30 30 9 9 30 30 21 21 35 35 15 15 35 35 21 21 21 40 40 40 19 19 40 40 6 6 6 12 12 12 24 24 24 6 6 6 10 10 10 24 24 24 9 9 25 25 26 26 10 10 14 14 10 10 13 13 11 11 31 31 11 11 32 32 7 7 17 17 7 7 16 16 4 4 4 6 6 6 8 8 8 36 36 36 37 37 37 19 19 19 38 38 38 39 39 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 9 9 9 9 9 9 18 18 18 18 15 15 15 15 21 21 21 21 19 19 19 19 19 19 21 21 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 10 12 24 10 12 24 4 22 4 22 16 17 16 17 5 8 5 8 20 36 37 20 36 37 5 7 5 7 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 13 14 13 14 13 14 16 31 16 31 17 32 17 32 15 33 15 33 15 34 15 34 13 33 13 33 14 34 14 34 1 2 3 1 2 3 23 38 39 23 38 39 23 38 39 41 42 43 41 42 43 41 42 123.7357 -112.1225 5.065 -53.0251 71.1168 -171.6958 0.4667 179.7224 177.2134 -3.5309 1.2696 -178.9944 -177.7101 2.0259 -0.1437 -179.7289 178.8137 -0.7716 96.8134 -140.4418 -24.1347 -78.632 44.1128 160.4199 2.0 -178.4068 177.3315 -3.0753 -53.2334 70.4765 -175.954 -176.6582 -52.9483 60.6212 62.6161 -173.674 -60.1045 58.4549 178.2693 -62.1891 -177.8318 -58.0174 61.5242 -56.5029 63.3115 -177.1469 144.3325 -37.395 20.8371 -160.8904 -94.9205 83.3519 178.1479 -1.8851 -0.2065 179.7605 -178.2359 2.3196 0.0767 -179.3679 0.2241 179.9271 -179.7432 -0.0402 0.0311 -179.4419 179.4879 0.0149 179.6252 -0.0846 -0.1072 -179.817 -179.7651 -0.2953 -0.0164 179.4535 -176.3353 64.1112 -55.9912 4.3481 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.17460959999977 AuxInfo=1/0/N:23,12,20,13,14,16,17,19,10,9,11,15,18,21,22,1,2,3,8,6,7,4,5/E:(4,5)(6,7)(16,17,18)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:43FFFO1O1NNNCCC3CC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s10;s9;s11;s11;s7;s13s15;s14s15;s4s6;s8;s19;s5s7s8;s1s2s3s18;s20;s9;s10;s10;s12;s12;s12;s6;s13;s14;s16;s17;s7;s19;s19;s20;s20;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.120579 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3.374223 3.965482 0.000000 11.373164 12.382954 10.268041 10.649217 4.633712 10.824895 4.419493 2.847617 10.795591 9.873689 8.403303 12.255201 7.838022 7.746324 5.691824 6.536482 6.421501 10.746040 2.883560 2.202536 3.857986 11.120265 1.106557 10.561123 10.379726 10.049634 12.942106 12.402306 12.655807 11.042294 8.573848 8.404905 6.345403 6.145928 4.171847 3.240252 3.886343 2.545412 3.110689 2.564108 0.000000 12.271972 13.331055 11.128931 11.881734 5.415235 12.049447 5.576341 3.476433 12.173582 11.278980 9.774360 13.658642 9.112884 9.145602 6.952841 7.739846 7.775854 11.912425 2.847501 2.201460 4.764648 12.094884 1.107300 11.993451 11.713884 11.555375 14.327090 13.889864 13.999990 12.183831 9.798541 9.833034 7.411634 7.489303 5.340407 2.648372 3.843470 3.114470 2.555050 3.268810 1.792277 0.000000 12.905719 14.039379 11.922713 12.332603 5.556140 12.361822 5.920752 4.125172 12.281420 11.243730 9.802721 13.699510 9.095399 9.285339 7.148027 7.786856 8.007588 12.375424 3.544113 2.198607 5.103045 12.747101 1.104839 12.104508 11.666368 11.364198 14.448892 13.797264 14.043015 12.521420 9.702852 10.002443 7.414187 7.831929 5.833266 3.838694 4.363522 2.543485 2.519040 4.112246 1.780199 1.785385 0.000000 0.4561771 0.0876233 0.0798856 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= 255 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 12267 LenP2D= 37748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.73D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 255 255 255 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1195.86887636532 -1195.67769184749 0.191184517825 -1196.22818767296 -0.550495825470 -1196.29908841660 -0.070900743634 -1196.41311059152 -0.114022174923 -1196.42405883455 -0.010948243027 -1196.42656485202 -0.002506017469 -1196.42680389822 -0.000239046200 -1196.42683425659 -0.000030358371 -1196.42699170341 -0.000157446824 -1196.42699376017 -0.000002056764 -1196.42699295750 0.000000802672 -1196.42699500299 -0.000002045487 -1196.42699505329 -0.000000050298 -1196.42699505745 -0.000000004167 -1196.42699505758 -0.000000000124 -1196.42699505763 -0.000000000051 -1196.42699505766 -0.000000000027 -1196.42699506 18 1.192014657029e+03 -6.684686263312e+03 2.356438564653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. 6.62906280e-01 -1.24150323e+00 2.71846464e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 9 9 9 8 8 7 7 7 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 0.052751092 0.017630466 0.049590611 -0.069957790 0.011165675 0.024077655 0.013128289 0.008798135 -0.065466846 0.012266388 -0.033816621 -0.060409303 -0.002285409 0.005949563 0.063520439 0.005052648 -0.007833911 -0.008057942 0.000531303 0.004312166 0.007599119 0.000421725 -0.006616708 0.013111872 -0.002201617 -0.000032373 -0.003432229 -0.002320887 -0.008923264 0.003649637 -0.005529502 -0.000063988 0.007279231 -0.007439993 -0.004381486 -0.004902980 -0.002451315 -0.000855465 -0.000532514 -0.005096405 -0.003186500 -0.006949570 0.017630390 0.003504486 -0.010757418 0.009675942 0.004686236 0.014498966 0.002126466 0.000109633 -0.000191966 -0.013748836 0.029038016 0.053383675 -0.005896176 0.012713552 0.003400834 0.001413452 -0.001465207 0.009435038 0.004400811 -0.002228285 -0.069433085 0.003513955 -0.035862320 -0.003740324 0.005209850 -0.003762879 -0.001212547 -0.003439466 0.010356750 0.012011260 -0.000693631 0.001223768 -0.001185126 -0.004096812 0.000847885 -0.001259359 -0.001867642 0.001468218 -0.003170332 0.001622059 -0.005436599 0.000834234 0.001341049 0.003638963 0.006517508 -0.000771658 0.005483339 0.002720653 -0.001973942 -0.000091074 0.004262529 0.000229163 -0.000144990 -0.001382325 -0.001951352 -0.001276603 -0.005016040 0.002781312 0.000541968 -0.005765357 0.001795596 0.000490799 0.000155484 0.000633131 -0.003315197 0.002282528 -0.001288687 -0.004491017 -0.009906375 -0.001221263 0.002156223 -0.000670644 0.000029800 0.001400413 -0.001448757 -0.002968500 -0.000032003 -0.006040392 -0.005240111 -0.003082878 -0.005665332 0.002956481 0.005654414 -0.002094871 0.002930095 -0.004271298 0.000360362 0.069957790 0.017062249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1196.45981322394 -1196.45982954103 -0.000016317093 -1196.45982932957 0.000000211463 -1196.45982961312 -0.000000283545 -1196.45982963426 -0.000000021144 -1196.45982964028 -0.000000006019 -1196.45982964111 -0.000000000830 -1196.45982964122 -0.000000000116 -1196.45982964117 0.000000000058 -1196.45982964 9 1.190855831979e+03 -6.611790804481e+03 2.320635873927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.319448 -24.315249 -24.314725 -18.767835 -18.729953 -14.058707 -14.041234 -14.026551 -10.162778 -10.039992 -10.030637 -9.963447 -9.955005 -9.932960 -9.917766 -9.913153 -9.908541 -9.906923 -9.905512 -9.903848 -9.897580 -9.896466 -9.891068 -1.202125 -1.125751 -1.124565 -0.981630 -0.960359 -0.880579 -0.866970 -0.840788 -0.776529 -0.742420 -0.710415 -0.691350 -0.676502 -0.674455 -0.640829 -0.617761 -0.594199 -0.575515 -0.564724 -0.558089 -0.543788 -0.531016 -0.528216 -0.528075 -0.520761 -0.507644 -0.484570 -0.453937 -0.440037 -0.427148 -0.419394 -0.405147 -0.402988 -0.401521 -0.398429 -0.397797 -0.391881 -0.390455 -0.383504 -0.378349 -0.375377 -0.373752 -0.373377 -0.364311 -0.360255 -0.358125 -0.355087 -0.351892 -0.348629 -0.346615 -0.329089 -0.322433 -0.311051 -0.309784 -0.305449 -0.297946 -0.296566 -0.265288 -0.245796 -0.239980 -0.226329 -0.217240 -0.212028 -0.187015 -0.073946 -0.038478 -0.036780 0.013291 0.015357 0.023886 0.034499 0.054616 0.072401 0.078742 0.082545 0.084623 0.095976 0.098771 0.100707 0.106499 0.109235 0.113263 0.114465 0.121204 0.131927 0.143148 0.143853 0.152871 0.156527 0.158040 0.166379 0.166774 0.173094 0.175850 0.179457 0.182525 0.192146 0.197939 0.200123 0.210287 0.212785 0.216173 0.217335 0.233452 0.245544 0.247826 0.250201 0.259959 0.262635 0.271815 0.275928 0.277878 0.284842 0.288505 0.291131 0.299240 0.304063 0.309250 0.313531 0.318141 0.323100 0.326159 0.336765 0.338959 0.342791 0.347634 0.354964 0.359317 0.369130 0.370177 0.377413 0.388894 0.393064 0.399405 0.408121 0.415580 0.421885 0.424024 0.441013 0.448139 0.449955 0.453270 0.459189 0.484282 0.486878 0.489925 0.500837 0.507304 0.527538 0.532985 0.548039 0.561467 0.583126 0.593784 0.600642 0.612496 0.631265 0.644161 0.646161 0.662694 0.674690 0.680073 0.709105 0.724199 0.728089 0.747578 0.766254 0.770440 0.780921 0.785612 0.805527 0.818385 0.824810 0.840810 0.849438 0.869423 0.870608 0.879579 0.890899 0.898238 0.921942 0.929948 0.937060 0.939882 0.950457 0.954192 0.956992 0.988550 1.004873 1.012610 1.023013 1.024058 1.039914 1.049104 1.063042 1.065739 1.074459 1.082588 1.090444 1.102384 1.103189 1.116163 1.129614 1.140657 1.159800 1.167587 1.189844 1.210194 1.226931 1.257194 1.259202 1.284054 1.334774 1.367057 1.395943 1.436260 1.445737 1.494158 1.508263 1.692147 1.717603 1.784664 1.828253 2.129825 22.234041 22.322008 22.395952 22.440107 22.496611 22.522709 22.560279 22.583493 22.601332 22.621978 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6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13103 0.86125 1.03018 0.91180 1.40819 1.35786 1.14143 0.50673 0.47194 0.35900 1.13104 0.86123 1.03293 0.91195 1.18103 1.38461 1.34055 0.36833 0.47459 0.45900 1.13104 0.86122 1.03355 0.91021 1.21717 1.35954 1.33030 0.38578 0.45769 0.45166 1.13255 0.85913 0.97736 0.86528 1.03520 1.23531 1.09774 0.37901 0.38198 0.26680 1.13250 0.85923 0.96988 0.85781 1.27441 1.10366 1.01109 0.44605 0.41821 0.22460 1.15918 0.83111 0.82750 0.71446 1.14713 0.97976 0.97875 0.47723 0.15419 0.09600 1.15909 0.83120 0.81750 0.74381 0.99088 1.16887 0.97203 0.19602 0.45364 0.15821 1.15912 0.83124 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0.87648 0.11889 0.13963 0.11173 1.17448 0.81444 0.79203 0.11927 0.84138 0.79119 0.86088 0.11560 0.15332 0.04647 1.17494 0.81371 0.82395 0.34580 0.68857 0.90337 0.67658 0.07271 0.11135 0.08546 1.17426 0.81441 0.72524 0.67822 0.91096 0.91267 0.87749 0.22799 0.21120 0.15654 0.51259 0.23496 0.51277 0.28184 0.50917 0.25999 0.50898 0.24957 0.50867 0.26930 0.50945 0.28499 0.48643 0.17879 0.51657 0.25520 0.51554 0.23695 0.50509 0.18620 0.51578 0.26470 0.49988 0.21228 0.51452 0.27881 0.50843 0.23166 0.51197 0.25978 0.51262 0.28492 0.49906 0.21538 0.51141 0.28203 0.51046 0.28333 0.51064 0.26088 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 F F F O O N N N 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 -0.179409 -0.145255 -0.138160 -0.230354 -0.297432 -0.365306 -0.491231 -0.420691 -0.044675 -0.561134 0.548465 -0.689380 -0.446930 -0.381268 0.475029 -0.351289 -0.487352 0.192482 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-0.000002009 -0.000000026 0.000005305 0.000000867 -0.000003376 -0.000004399 0.000002558 0.000000923 -0.000001630 0.000000528 0.000001943 -0.000005681 0.000003063 0.000004343 -0.000005596 -0.000000900 -0.000000591 -0.000004583 -0.000004787 0.000003354 0.000005429 0.000003768 -0.000001020 0.000003238 0.000001162 0.000000381 0.000001905 -0.000001921 -0.000001903 -0.000001497 -0.000004406 0.000002247 -0.000004462 0.000000122 0.000001379 -0.000006522 -0.000000302 -0.000000413 -0.000002529 0.000001689 311.17460959999977 AuxInfo=1/0/N:23,12,20,13,14,16,17,19,10,9,11,15,18,21,22,1,2,3,8,6,7,4,5/E:(4,5)(6,7)(16,17,18)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:43FFFO1O1NNNCCC3CC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s10;s9;s11;s11;s7;s13s15;s14s15;s4s6;s8;s19;s5s7s8;s1s2s3s18;s20;s9;s10;s10;s12;s12;s12;s6;s13;s14;s16;s17;s7;s19;s19;s20;s20;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000250955 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H20F3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.17460959999977 0 1 AuxInfo=1/0/N:23,12,20,13,14,16,17,19,10,9,11,15,18,21,22,1,2,3,8,6,7,4,5/E:(4,5)(6,7)(16,17,18)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:43FFFO1O1NNNCCC3CC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s10;s9;s11;s11;s7;s13s15;s14s15;s4s6;s8;s19;s5s7s8;s1s2s3s18;s20;s9;s10;s10;s12;s12;s12;s6;s13;s14;s16;s17;s7;s19;s19;s20;s20;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16761.inp" -scrdir="/scratch/" chk=000250955-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 000250955 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 19 19 19 16 16 14 14 14 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 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 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 1 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000040 0.086802 0.025856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.585192e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.8392862624 270 632 270 87 87 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 43 43 43 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 0 311.17460959999977 AuxInfo=1/0/N:23,12,20,13,14,16,17,19,10,9,11,15,18,21,22,1,2,3,8,6,7,4,5/E:(4,5)(6,7)(16,17,18)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:43FFFO1O1NNNCCC3CC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s10;s9;s11;s11;s7;s13s15;s14s15;s4s6;s8;s19;s5s7s8;s1s2s3s18;s20;s9;s10;s10;s12;s12;s12;s6;s13;s14;s16;s17;s7;s19;s19;s20;s20;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272315 0.000000 2.273193 2.265128 0.000000 3.644685 2.978149 2.924103 0.000000 8.038572 9.672246 7.745094 8.480017 0.000000 2.664785 3.395500 3.465395 2.351737 7.752729 0.000000 7.037651 8.237678 6.236614 6.679800 2.366774 6.507780 0.000000 8.910602 10.165684 8.016345 8.866638 2.336513 8.743376 2.344106 0.000000 4.132452 4.707301 4.771806 2.922104 7.895340 1.481736 6.650734 8.970097 0.000000 4.805402 5.874753 5.477735 4.083040 6.770648 2.498435 5.809074 8.080972 1.552189 0.000000 4.819111 6.033252 5.051643 4.158793 5.365247 3.007700 4.284222 6.563674 2.606146 1.525232 0.000000 4.860237 5.246861 5.868333 3.916132 9.240655 2.484502 8.139090 10.448532 1.544642 2.561246 3.954178 0.000000 5.316383 6.896374 5.700800 5.388635 4.268238 4.037747 3.769783 5.836484 3.834736 2.548823 1.416988 5.038786 0.000000 4.995647 5.818887 4.575835 3.574084 5.389105 3.313496 3.731868 6.075045 3.080133 2.580414 1.418952 4.582794 2.425379 0.000000 6.071670 7.330504 5.541162 5.648389 2.992917 5.234367 1.420487 3.715814 5.281801 4.389972 2.865448 6.747578 2.442600 2.460481 0.000000 5.925931 7.504788 5.938154 6.038708 2.908766 5.047713 2.503577 4.441772 5.022762 3.863002 2.477599 6.342616 1.409978 2.830582 1.420350 0.000000 5.625914 6.508552 4.845031 4.465034 4.394480 4.470757 2.429643 4.746627 4.455193 3.870549 2.458864 5.973323 2.798310 1.407301 1.421783 2.447908 0.000000 2.488007 2.446089 2.448647 1.261536 8.062885 1.367524 6.532715 8.709388 2.494024 3.596702 3.744135 3.498798 4.819731 3.527597 5.421706 5.566996 4.470650 0.000000 10.050411 11.426612 9.267725 10.272317 2.840546 10.020913 3.726661 1.472475 10.261927 9.290553 7.797490 11.707317 6.913837 7.441273 5.017663 5.504662 6.154809 10.045924 0.000000 11.299633 12.652192 10.529083 11.246989 3.657680 11.004942 4.582631 2.530309 11.070688 9.997359 8.532620 12.485881 7.644412 8.189023 5.820137 6.268509 6.924330 11.095687 1.547871 0.000000 7.916501 9.313805 7.273878 7.977154 1.268562 7.602200 1.409044 1.395939 7.775588 6.800863 5.302645 9.216195 4.476468 4.991888 2.541109 3.071093 3.779413 7.718028 2.495892 3.429556 0.000000 1.429736 1.407146 1.401764 2.436041 8.283682 2.450507 6.896184 8.861307 3.862053 4.794361 4.757280 4.724978 5.543724 4.569399 5.958259 6.104094 5.214448 1.555284 10.119558 11.323355 7.955651 0.000000 11.957430 13.086546 10.938213 11.497778 4.785518 11.547536 5.052644 3.113702 11.565234 10.585148 9.106637 13.016583 8.408284 8.554213 6.355742 7.059289 7.230986 11.511901 2.587409 1.543722 4.217948 11.805315 0.000000 4.648826 4.807143 4.790868 2.412453 8.110621 2.067413 6.593624 8.934364 1.104256 2.188902 2.890896 2.168888 4.277488 2.875026 5.293358 5.305604 4.232683 2.502354 10.295249 11.054990 7.831008 4.040887 11.404548 0.000000 4.782000 6.147700 5.864308 4.832777 6.875834 2.828518 6.266164 8.435105 2.181355 1.109163 2.163053 2.739199 2.640221 3.455371 4.861329 4.042927 4.609934 4.111351 9.542118 10.278866 7.094522 5.084426 11.006514 3.094570 0.000000 5.871023 6.774627 6.448082 4.716201 7.216022 3.423400 6.260796 8.513786 2.148339 1.109688 2.173164 2.761009 3.107008 3.057182 4.869847 4.368763 4.321436 4.445839 9.714114 10.270216 7.247559 5.767285 10.793889 2.475959 1.768680 0.000000 4.868526 4.798343 5.788367 3.691026 10.060856 2.739453 8.814469 11.132192 2.193977 3.522817 4.786587 1.103314 5.947746 5.198961 7.462895 7.188400 6.566863 3.410805 12.432376 13.262334 9.953358 4.565123 13.735372 2.494037 3.772597 3.756202 0.000000 5.926320 6.275366 6.813014 4.633839 9.555475 3.441548 8.470890 10.785104 2.187344 2.794399 4.249857 1.104879 5.327428 4.890885 7.072007 6.650486 6.293694 4.410132 12.038324 12.696822 9.544798 5.739834 13.186646 2.529823 3.042048 2.535025 1.789668 0.000000 4.754539 5.466020 6.151336 4.647428 9.304657 2.776141 8.452104 10.700767 2.201208 2.838440 4.253561 1.106298 5.095376 5.123138 7.050597 6.450755 6.463328 3.968978 11.884440 12.700007 9.416172 4.939732 13.349323 3.098698 2.561145 3.166972 1.792304 1.787319 0.000000 2.181231 3.527149 3.599843 3.240409 7.615886 1.023940 6.645556 8.787742 2.167992 2.778908 3.255361 2.891877 3.971567 3.830054 5.387891 4.995471 4.870249 2.069244 9.979849 11.021116 7.603248 2.549718 11.687150 2.993006 2.714205 3.805762 3.240836 3.895479 2.779224 0.000000 5.589267 7.344468 6.350984 6.079904 4.686640 4.382055 4.656924 6.538308 4.129317 2.740123 2.175174 5.074160 1.097767 3.423456 3.429259 2.159534 3.896023 5.370764 7.471101 8.165287 5.145874 6.036873 9.058021 4.777009 2.387854 3.235842 6.062027 5.327877 4.913917 4.121471 0.000000 5.035672 5.427530 4.426276 2.811194 6.417701 3.127022 4.585620 6.898046 2.803370 2.816635 2.191167 4.256614 3.430999 1.096050 3.440487 3.926248 2.156317 3.098280 8.311113 9.044564 5.918812 4.339217 9.281089 2.234701 3.841191 3.175819 4.694836 4.545040 4.989886 3.888416 4.346895 0.000000 6.581202 8.321618 6.710467 7.062132 2.185680 5.947303 2.748776 4.162055 5.967602 4.735856 3.468049 7.209643 2.187445 3.921757 2.172889 1.091197 3.434988 6.513333 4.984417 5.727192 2.774456 6.916911 6.710513 6.334175 4.730097 5.212542 8.093748 7.510448 7.202985 5.764099 2.501244 5.017332 0.000000 6.091372 6.663152 4.906527 4.528053 4.911381 5.058195 2.642351 4.732884 5.102639 4.746149 3.446412 6.622569 3.896318 2.167340 2.186974 3.445642 1.098091 4.780387 6.198542 6.950249 4.049477 5.469977 7.039081 4.683728 5.573891 5.142195 7.090252 6.940416 7.219072 5.566766 4.994043 2.465697 4.345573 0.000000 7.279874 8.228507 6.166807 6.581775 3.247350 6.770324 1.022204 2.461230 6.944653 6.273971 4.770157 8.469338 4.511573 3.932812 2.069256 3.376387 2.528095 6.601897 3.933348 4.760843 2.086676 6.956293 4.934903 6.739769 6.856112 6.706671 9.053592 8.806921 8.885306 7.019588 5.481942 4.596126 3.749645 2.290590 0.000000 10.392603 11.685632 9.471123 10.693187 3.763412 10.577093 4.396188 2.105047 10.930212 10.059320 8.553109 12.403766 7.732869 8.107117 5.740137 6.329322 6.781023 10.487534 1.107734 2.189354 3.307081 10.434307 2.837077 10.937626 10.329216 10.544195 13.070985 12.794951 12.592015 10.532517 8.326103 8.921218 5.861491 6.707709 4.428208 0.000000 9.793743 11.345482 9.243015 10.358407 2.402657 9.868351 3.928853 2.076370 10.145159 9.112050 7.666687 11.538740 6.638186 7.500196 5.043523 5.258410 6.315548 10.000688 1.103448 2.182216 2.551796 10.017141 3.529536 10.296726 9.237126 9.580311 12.303304 11.897370 11.614365 9.719851 7.058629 8.448029 4.565464 6.532545 4.370568 1.791188 0.000000 11.134300 12.549739 10.511693 11.013452 3.276600 10.635240 4.377897 2.780494 10.579695 9.411955 7.999169 11.941712 7.064086 7.767933 5.447876 5.745846 6.595438 10.842316 2.170387 1.106276 3.255380 11.187547 2.187923 10.592693 9.665942 9.604151 12.771830 12.082151 12.139605 10.653125 7.519920 8.659374 5.168024 6.742718 4.711993 3.091378 2.493121 0.000000 12.084030 13.519515 11.389338 12.234127 4.332197 11.902688 5.565559 3.452035 11.999718 10.890496 9.444183 13.393685 8.470985 9.180648 6.773543 7.101168 7.938636 12.025900 2.161630 1.108317 4.315535 12.188981 2.181732 12.037533 11.100184 11.178541 14.191103 13.616225 13.551527 11.857160 8.903783 10.068164 6.448285 8.005960 5.795561 2.512535 2.464394 1.777518 0.000000 9.034109 10.080412 7.899019 8.688610 3.246648 8.838004 2.511412 1.020370 9.073744 8.306881 6.783117 10.587549 6.249570 6.089446 3.928524 4.911451 4.697080 8.663735 2.151682 2.994011 2.108206 8.830201 3.068561 8.920993 8.775122 8.724410 11.202042 10.924041 10.931881 8.980454 7.063395 6.788237 4.830211 4.447782 2.193277 2.424020 2.977959 3.374222 3.965481 0.000000 11.373164 12.382955 10.268042 10.649218 4.633712 10.824895 4.419493 2.847617 10.795592 9.873689 8.403303 12.255202 7.838022 7.746324 5.691824 6.536483 6.421502 10.746041 2.883560 2.202536 3.857986 11.120265 1.106557 10.561123 10.379725 10.049634 12.942106 12.402306 12.655807 11.042295 8.573849 8.404906 6.345403 6.145928 4.171848 3.240252 3.886343 2.545411 3.110688 2.564109 0.000000 12.271971 13.331055 11.128932 11.881735 5.415235 12.049446 5.576341 3.476433 12.173582 11.278980 9.774361 13.658642 9.112884 9.145602 6.952841 7.739847 7.775855 11.912425 2.847501 2.201460 4.764648 12.094883 1.107300 11.993452 11.713884 11.555375 14.327090 13.889864 13.999990 12.183831 9.798541 9.833034 7.411634 7.489304 5.340407 2.648371 3.843470 3.114470 2.555050 3.268811 1.792277 0.000000 12.905719 14.039379 11.922714 12.332603 5.556140 12.361822 5.920752 4.125172 12.281420 11.243729 9.802721 13.699510 9.095398 9.285338 7.148027 7.786857 8.007588 12.375424 3.544113 2.198607 5.103045 12.747101 1.104839 12.104508 11.666367 11.364198 14.448892 13.797264 14.043015 12.521420 9.702853 10.002443 7.414187 7.831929 5.833266 3.838694 4.363522 2.543486 2.519040 4.112247 1.780199 1.785385 0.000000 C15H20F3N3O2 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 0 311.17460959999977 AuxInfo=1/0/N:23,12,20,13,14,16,17,19,10,9,11,15,18,21,22,1,2,3,8,6,7,4,5/E:(4,5)(6,7)(16,17,18)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:43FFFO1O1NNNCCC3CC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s10;s9;s11;s11;s7;s13s15;s14s15;s4s6;s8;s19;s5s7s8;s1s2s3s18;s20;s9;s10;s10;s12;s12;s12;s6;s13;s14;s16;s17;s7;s19;s19;s20;s20;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4561771 0.0876233 0.0798856 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= 15931 NPrTT= 81546 LenC2= 12267 LenP2D= 37748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.73D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 254 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1195.88936924050 -1194.71490603557 1.174463204934 -1195.74395744338 -1.029051407811 -1196.37564985841 -0.631692415033 -1196.37395441956 0.001695438856 -1196.45327891572 -0.079324496163 -1196.45783398675 -0.004555071033 -1196.45942987229 -0.001595885540 -1196.45962743534 -0.000197563046 -1196.45969437971 -0.000066944369 -1196.45970008147 -0.000005701762 -1196.45986042179 -0.000160340326 -1196.45986409451 -0.000003672712 -1196.45986350326 0.000000591241 -1196.45986430804 -0.000000804773 -1196.45986439384 -0.000000085805 -1196.45986439688 -0.000000003040 -1196.45986439710 -0.000000000221 -1196.45986439710 0.000000000000 -1196.45986439716 -0.000000000054 -1196.45986440 20 1.190855633932e+03 -6.611790534937e+03 2.320635750345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652480 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= 640000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 3.63D+02 1.33D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 9.06D+01 1.99D+00. 129 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 4.08D-01 1.10D-01. 129 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 3.06D-04 2.02D-03. 82 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 5.65D-08 3.55D-05. 16 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 9.68D-12 4.23D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.09D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 617 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.514 -39.479 166.965 9.395 21.716 163.900 377.673 -69.040 285.696 26.000 82.471 355.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4864.500S 2018-02-10T00:08:04.000+01:00 -24.31945 -24.31524 -24.31473 -18.76783 -18.72996 -14.05872 -14.04123 -14.02655 -10.16278 -10.04000 -10.03063 -9.96345 -9.95501 -9.93296 -9.91777 -9.91316 -9.90854 -9.90693 -9.90552 -9.90385 -9.89758 -9.89647 -9.89107 -1.20212 -1.12575 -1.12456 -0.98163 -0.96036 -0.88058 -0.86697 -0.84079 -0.77653 -0.74243 -0.71041 -0.69135 -0.67650 -0.67446 -0.64083 -0.61776 -0.59420 -0.57551 -0.56473 -0.55809 -0.54379 -0.53102 -0.52822 -0.52807 -0.52076 -0.50764 -0.48458 -0.45394 -0.44004 -0.42715 -0.41940 -0.40515 -0.40298 -0.40152 -0.39843 -0.39780 -0.39188 -0.39046 -0.38350 -0.37835 -0.37538 -0.37375 -0.37338 -0.36431 -0.36026 -0.35813 -0.35509 -0.35189 -0.34863 -0.34662 -0.32909 -0.32244 -0.31105 -0.30978 -0.30545 -0.29795 -0.29657 -0.26529 -0.24580 -0.23998 -0.22633 -0.21724 -0.21203 -0.18701 -0.07395 -0.03848 -0.03678 0.01328 0.01536 0.02388 0.03450 0.05461 0.07240 0.07874 0.08255 0.08462 0.09597 0.09876 0.10071 0.10651 0.10923 0.11326 0.11447 0.12121 0.13191 0.14315 0.14385 0.15287 0.15653 0.15804 0.16637 0.16676 0.17309 0.17585 0.17946 0.18252 0.19214 0.19794 0.20013 0.21026 0.21276 0.21616 0.21733 0.23342 0.24544 0.24780 0.25020 0.25995 0.26260 0.27181 0.27591 0.27786 0.28483 0.28851 0.29113 0.29924 0.30403 0.30926 0.31351 0.31814 0.32307 0.32617 0.33676 0.33897 0.34278 0.34763 0.35494 0.35931 0.36912 0.37017 0.37741 0.38883 0.39306 0.39939 0.40813 0.41558 0.42190 0.42401 0.44102 0.44812 0.44993 0.45327 0.45920 0.48428 0.48685 0.48992 0.50084 0.50729 0.52754 0.53301 0.54803 0.56146 0.58311 0.59378 0.60064 0.61250 0.63126 0.64411 0.64615 0.66271 0.67465 0.68006 0.70911 0.72417 0.72810 0.74758 0.76625 0.77044 0.78092 0.78559 0.80552 0.81838 0.82481 0.84082 0.84942 0.86942 0.87061 0.87959 0.89089 0.89823 0.92195 0.92996 0.93706 0.93989 0.95046 0.95420 0.95699 0.98855 1.00488 1.01260 1.02301 1.02406 1.03990 1.04912 1.06303 1.06572 1.07443 1.08259 1.09044 1.10238 1.10318 1.11616 1.12960 1.14066 1.15977 1.16759 1.18986 1.21017 1.22692 1.25721 1.25920 1.28405 1.33476 1.36702 1.39596 1.43624 1.44573 1.49416 1.50825 1.69212 1.71764 1.78468 1.82827 2.12983 22.23404 22.32200 22.39595 22.44010 22.49661 22.52271 22.56028 22.58349 22.60133 22.62197 22.63376 22.64523 22.67752 22.73066 22.78977 31.46457 31.46936 31.51677 41.53843 41.55706 52.89239 52.90622 53.03020 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 F F F O O N N N 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 -0.179372 -0.145236 -0.138171 -0.230295 -0.297429 -0.364983 -0.491195 -0.420696 -0.044684 -0.561220 0.548610 -0.689404 -0.447012 -0.381231 0.474801 -0.351169 -0.487453 0.192148 -0.360335 -0.339605 0.291035 0.303474 -0.688953 0.252489 0.205402 0.230839 0.241469 0.222044 0.205559 0.334768 0.228244 0.247453 0.308759 0.219494 0.287828 0.206618 0.259886 0.228275 0.202460 0.285546 0.206557 0.206204 0.228481 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F O O N N N C C C C C C C C C C C C C C C -0.179372 -0.145236 -0.138171 -0.230295 -0.297429 -0.030215 -0.203367 -0.135150 0.207804 -0.124979 0.548610 -0.020332 -0.218768 -0.133778 0.474801 -0.042409 -0.267959 0.192148 0.106168 0.091130 0.291035 0.303474 -0.047711 0.00000 -8.01891434e-01 -8.21600253e-01 4.57741397e-01 2.68513725e+02 -3.94788094e+01 1.66965121e+02 9.39499077e+00 2.17155498e+01 1.63899858e+02 -3.5691 -0.0009 -0.0007 -0.0006 4.0594 5.0980 8.7236 12.1530 20.4914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9049 11.3553 20.4759 26.1315 35.8952 39.8673 52.7936 63.3377 72.3227 93.8900 105.0010 132.5584 140.0478 165.4382 205.6123 216.2813 228.6283 237.1676 252.8983 255.4633 271.5508 308.4741 330.1705 343.1396 365.0535 368.5683 381.1361 383.2035 410.4184 429.9408 443.1142 471.4707 494.7426 514.7404 524.2886 584.4322 593.0206 630.0423 634.7284 647.5148 696.9515 704.9454 706.8746 715.9316 758.5991 783.4902 811.6038 819.4724 838.9642 845.3883 867.0957 870.2939 880.0451 914.6206 942.3341 953.7873 961.3016 987.2451 1007.3291 1011.5153 1024.3960 1034.7967 1070.9951 1082.9206 1093.2148 1121.1595 1123.7511 1130.4010 1133.3925 1155.6595 1198.2845 1208.2129 1209.5348 1217.7783 1250.1367 1261.3830 1270.6961 1284.8799 1295.6917 1312.4834 1340.4441 1341.9476 1354.7063 1360.6152 1379.9705 1389.7160 1392.4289 1415.5841 1448.6204 1456.6007 1462.1045 1469.5930 1475.4392 1479.0931 1482.3435 1489.0947 1502.0127 1505.0204 1517.0845 1592.7909 1629.4149 1645.4628 1649.3966 2961.1954 2970.0943 2983.0899 2986.7770 2991.5556 3007.9091 3039.9853 3046.0460 3068.0023 3073.8803 3079.4194 3081.2221 3096.7427 3107.3159 3116.6753 3141.1820 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