Gaussian 09 GINC-KIMIK2030 CBGUSER 000191556 EM64L-G09RevD.01 20-Oct-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 593.9337530000001 0 1 AuxInfo=1/0/N:26,28,29,22,23,24,30,25,27,1,20,21,19,6,7,12,9,10,16,17,18,14,15,5,11,8,13,2,4,3/E:(19,20)/CRV:2.3,3.3,7.3,9.3,10.2,16.1,17.1,21.1,23.1,28.4,29.4,30.4/rA:45I2P4P4P4OOOOO1OOO1OOO1OOO1NNNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s2s3;;s2;s1s2;;s3s4;s3;s3;s4;s4;s4;;s2;;s5;s6s22;s7s23;s5s19s24;s20s22;s9s19s21;s19;s1s28;s12s21s29;s22;s23;s24;s25;s26;s26;s6;s20;s7;s28;s21;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8668.inp" -scrdir="/scratch/" chk=000191556.chk nprocshared=4 mem=7GB #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 000191556 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 45 127 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 R47 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 9 10 12 14 16 17 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 28 28 29 11 29 8 10 11 20 8 13 14 15 13 16 17 18 22 25 23 37 24 39 27 42 30 43 44 45 25 27 28 26 38 27 30 41 23 26 31 24 32 25 33 34 35 36 29 40 30 2.0484 2.0836 1.6323 1.6249 1.501 1.7569 1.6929 1.6453 1.6266 1.47 1.6595 1.6587 1.6156 1.4499 1.4538 1.4475 1.4294 0.9904 1.4123 0.9982 1.2135 1.01 1.2072 0.9982 0.9914 1.0233 1.4872 1.4494 1.4126 1.5018 1.0676 1.4073 1.4609 1.0314 1.5453 1.5393 1.1237 1.5591 1.1076 1.5532 1.1128 1.1219 1.1206 1.1294 1.3479 1.1047 1.447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 8 10 10 11 8 8 8 13 13 14 13 13 13 16 16 17 22 23 24 2 2 1 3 3 4 4 25 25 27 2 2 26 27 27 30 5 5 5 23 23 26 6 6 6 22 22 24 7 7 7 23 23 25 5 5 5 19 19 24 20 20 20 22 22 35 9 9 19 19 19 29 1 1 28 12 12 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 10 11 13 14 16 17 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 29 10 11 20 11 20 20 13 14 15 14 15 15 16 17 18 17 18 18 25 37 39 3 42 2 4 43 44 45 27 28 28 26 38 38 30 41 41 23 26 31 26 31 31 22 24 32 24 32 32 23 25 33 25 33 33 19 24 34 24 34 34 22 35 36 35 36 36 19 21 21 29 40 40 28 30 30 21 29 29 144.235 105.3961 115.1989 88.6271 113.1164 104.9058 125.8351 105.6055 90.4153 127.538 99.2428 114.7871 113.4566 96.5163 103.6315 115.8142 101.8011 116.3077 119.4006 113.0676 110.024 110.6412 116.8546 116.9852 117.4201 132.7082 118.05 118.062 119.8969 118.4944 116.4674 119.3408 118.4649 114.933 108.9695 125.7572 116.5625 117.5669 106.9933 110.5632 103.4096 112.4364 111.2221 111.7377 104.5736 108.4402 109.5463 106.6136 114.4222 112.783 109.7681 110.5551 103.4496 105.6365 114.2919 113.1979 106.3159 107.3523 106.1942 113.2757 109.8432 113.3306 111.9698 112.7877 107.004 109.9923 107.9689 106.8258 120.6341 123.8268 115.5282 122.8469 114.5445 122.511 108.7096 126.431 122.2521 115.8265 131.0681 113.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 29 11 11 10 11 20 8 11 20 8 10 20 8 8 10 10 11 11 13 14 15 8 14 15 8 13 15 16 17 18 13 17 18 13 16 18 25 25 25 22 22 22 37 37 37 39 39 39 27 27 27 28 28 28 25 25 28 28 25 25 27 27 2 2 2 38 38 38 30 30 41 41 27 27 41 41 5 5 5 26 26 26 31 31 31 5 5 5 23 23 23 31 31 31 6 6 6 22 22 22 32 32 32 7 7 7 23 23 23 33 33 33 19 19 40 40 1 1 28 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 11 29 29 8 8 8 10 10 10 11 11 11 20 20 20 20 20 20 8 8 8 13 13 13 14 14 14 13 13 13 16 16 16 17 17 17 22 22 22 25 25 25 23 23 23 24 24 24 25 25 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 27 27 27 27 30 30 30 30 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 30 30 30 30 2 28 30 3 3 3 42 42 42 1 1 1 26 38 26 38 26 38 2 2 2 4 4 4 43 43 43 3 3 3 44 44 44 45 45 45 23 26 31 19 24 34 22 24 32 23 25 33 5 24 34 5 24 34 9 21 9 21 29 40 29 40 22 35 36 22 35 36 9 19 9 19 12 29 12 29 6 24 32 6 24 32 6 24 32 20 35 36 20 35 36 20 35 36 7 25 33 7 25 33 7 25 33 5 19 34 5 19 34 5 19 34 1 30 1 30 12 21 12 21 -22.8692 -36.887 124.9623 108.1975 -126.3789 3.1107 130.8011 4.0949 -136.4714 168.4583 -70.2168 60.5712 -118.2465 110.4679 136.1823 4.8968 2.2854 -129.0001 -76.322 -176.0398 63.4579 149.1844 -117.7731 3.5164 35.1352 -70.7515 166.997 -86.641 17.2167 149.9388 -127.6686 126.8934 -4.6167 -35.6335 64.1523 -166.2478 -4.7125 118.0313 -122.2274 -115.3134 6.2091 127.7299 -177.2472 69.2933 -54.1795 47.7742 -68.3712 170.1468 -108.7393 133.6016 5.7533 44.5236 -73.1356 159.0161 -23.8431 157.3158 -176.3262 4.8327 -147.9157 28.5722 5.1103 -178.4017 -148.4508 -23.7456 93.4349 -14.549 110.1562 -132.6633 171.5445 -9.6558 -4.4715 174.3282 -175.4963 4.4447 0.4838 -179.5752 -113.519 1.2298 126.6318 124.9109 -120.3403 5.0617 -1.2589 113.4899 -121.1081 69.5161 -56.7259 -172.9455 -170.9713 62.7866 -53.433 -45.0805 -171.3225 72.4579 -4.8242 114.3866 -120.5061 -116.928 2.2828 127.3901 116.6805 -124.1088 0.9985 113.6702 -129.2767 -3.2646 -5.0182 112.0349 -121.953 -130.8016 -13.7485 112.2636 151.7465 -11.0141 -24.4647 172.7747 26.4945 -153.4351 -173.9246 6.1458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 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= 24531 NPrTT= 122428 LenC2= 19826 LenP2D= 58238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 355 RedAO= T EigKep= 1.67D-03 NBF= 355 NBsUse= 355 1.00D-06 EigRej= -1.00D+00 NBFU= 355 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00206 0.00253 0.00346 0.00469 0.00616 0.00830 0.00973 0.01114 0.01207 0.01236 0.01307 0.01334 0.01580 0.01679 0.01787 0.02158 0.02298 0.02443 0.02676 0.02760 0.03092 0.03171 0.03244 0.03560 0.03907 0.04031 0.04195 0.04282 0.04871 0.05179 0.05234 0.05395 0.05447 0.05999 0.06411 0.06812 0.06979 0.07378 0.07695 0.08457 0.08943 0.09389 0.09545 0.10060 0.10922 0.11823 0.12238 0.12506 0.13267 0.13500 0.13691 0.14190 0.14538 0.14686 0.15179 0.15583 0.15706 0.15901 0.15994 0.16003 0.16114 0.16432 0.16751 0.16922 0.17088 0.17359 0.18210 0.19202 0.20086 0.20148 0.20723 0.21286 0.22543 0.22980 0.23649 0.24157 0.24442 0.24990 0.25091 0.25153 0.25358 0.26831 0.27291 0.27950 0.28955 0.30362 0.30790 0.31190 0.31350 0.31530 0.31714 0.31819 0.32361 0.32871 0.33202 0.33647 0.34321 0.35430 0.35711 0.36781 0.37828 0.37991 0.38517 0.38720 0.41268 0.41604 0.41871 0.42588 0.43076 0.43524 0.44181 0.45326 0.45820 0.46058 0.46535 0.48027 0.48154 0.49227 0.49370 0.49587 0.52610 0.68405 0.78419 0.89909 0.92332 0.98191 1.01077 1.16961 RFO step: Lambda=-5.74723035D-07. 1 2 3 0.00167708 0.00000275 0.00000000 0.00000108 0.00000058 0.00000058 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 R46 R47 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 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 7.48849 4.01123 3.43865 3.22620 2.98977 3.19573 3.20952 3.27067 3.18525 3.01922 3.35823 3.27558 3.17759 2.97236 2.82302 2.80220 2.78043 1.86563 2.71922 1.88258 2.37919 1.87352 2.37893 1.87626 1.87228 1.96478 2.75841 2.69729 2.64042 2.78421 1.95928 2.64332 2.70278 1.93780 2.93768 2.91482 2.09230 2.94047 2.09091 2.93991 2.08511 2.08980 2.08862 2.09013 2.59742 2.06962 2.77975 1.28060 1.70669 1.89877 1.80850 2.10422 1.81759 2.07297 1.83231 1.76091 2.09903 1.84351 1.90880 1.99611 1.73401 1.81629 1.98340 1.75569 1.99508 2.12614 1.86603 1.94004 1.86751 2.20886 2.01672 2.41656 2.21034 2.01347 2.00253 2.00213 2.04194 2.11207 2.12917 2.09879 2.10084 2.05992 2.25276 2.01189 2.01853 1.86303 1.89458 1.88189 1.95644 1.92814 1.93643 1.96287 1.81583 1.93560 1.81115 1.96664 1.96310 1.98507 1.99844 1.86348 1.75863 1.93571 1.92282 1.90586 1.80452 1.94184 2.02716 1.86088 1.92466 1.97493 1.89189 1.88023 1.91768 1.91255 1.88411 2.15477 2.14834 1.98007 2.13107 2.02610 2.12440 2.11794 2.05371 2.11152 2.09548 2.22665 1.96100 -1.40831 -0.26467 2.87128 2.11052 -1.97250 0.24880 1.25943 -0.78747 3.11354 -1.86449 0.08222 2.35791 -2.10145 1.27657 2.40469 -0.50048 0.00590 -2.89927 -1.31171 3.05860 0.84581 2.00230 -2.42839 -0.27230 0.28317 -1.62098 2.56237 -1.73208 0.07423 2.42463 -1.85554 2.57161 0.26249 0.18919 1.97902 -2.07867 0.22734 2.33950 -1.84459 -2.78378 -0.61549 1.45010 -1.50543 2.82911 0.71457 0.66906 -1.34025 2.80989 -2.24176 2.01041 -0.14203 0.89759 -1.13342 2.99732 0.03477 -3.10369 -3.10456 0.04017 3.10779 -0.09401 -0.03616 3.04523 -1.65421 0.47744 2.51203 1.25640 -2.89514 -0.86054 3.12929 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1.88253 2.37919 1.87349 2.37898 1.87626 1.87228 1.96497 2.75876 2.69714 2.64027 2.78432 1.95919 2.64335 2.70276 1.93779 2.93790 2.91471 2.09228 2.94042 2.09090 2.94014 2.08512 2.08987 2.08862 2.09012 2.59742 2.06966 2.77981 1.28075 1.70658 1.89899 1.80882 2.10445 1.81772 2.07231 1.83270 1.76082 2.09860 1.84327 1.90875 1.99656 1.73387 1.81639 1.98308 1.75578 1.99516 2.12632 1.86614 1.94014 1.86771 2.20921 2.01696 2.41360 2.21014 2.01333 2.00260 2.00234 2.04193 2.11196 2.12930 2.09871 2.10117 2.05976 2.25273 2.01195 2.01850 1.86294 1.89438 1.88185 1.95674 1.92803 1.93655 1.96279 1.81582 1.93575 1.81113 1.96649 1.96321 1.98531 1.99846 1.86356 1.75851 1.93563 1.92266 1.90594 1.80481 1.94241 2.02668 1.86070 1.92444 1.97488 1.89181 1.88020 1.91767 1.91268 1.88414 2.15475 2.14842 1.98001 2.13108 2.02628 2.12423 2.11821 2.05354 2.11142 2.09546 2.22663 1.96105 -1.40916 -0.26282 2.87319 2.11198 -1.97074 0.25009 1.25865 -0.78856 3.11309 -1.86325 0.08363 2.35900 -2.10274 1.27487 2.40338 -0.50219 0.00474 -2.90083 -1.31206 3.05843 0.84543 2.00188 -2.42886 -0.27241 0.28100 -1.62346 2.55987 -1.73213 0.07424 2.42472 -1.85550 2.57157 0.26209 0.18914 1.97886 -2.07850 0.22769 2.34004 -1.84405 -2.78359 -0.61565 1.45012 -1.50675 2.82785 0.71311 0.66903 -1.34030 2.80997 -2.24331 2.00874 -0.14296 0.89580 -1.13534 2.99615 0.03474 -3.10368 -3.10435 0.04042 3.10806 -0.09333 -0.03614 3.04565 -1.65420 0.47736 2.51192 1.25687 -2.89476 -0.86020 3.12895 -0.01580 -0.01448 3.12395 3.13897 -0.01311 -0.00077 3.13032 -1.70261 0.24889 2.37720 2.50845 -1.82325 0.30507 0.33876 2.29025 -1.86462 0.83869 -1.27834 2.93734 2.89217 0.77513 -1.29237 -1.22608 2.94007 0.87257 -0.69001 1.45693 -2.79085 -2.74640 -0.59945 1.43596 1.40629 -2.72995 -0.69454 2.88792 -1.30839 0.80971 0.75013 2.83700 -1.32808 -1.29485 0.79202 2.91013 3.13888 0.00306 0.06042 -3.07540 0.01386 -3.11627 -3.13329 0.01977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000031 0.007470 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.049004e-06 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 R46 R47 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 9 10 12 14 16 17 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 28 28 29 11 29 8 10 11 20 8 13 14 15 13 16 17 18 22 25 23 37 24 39 27 42 30 43 44 45 25 27 28 26 38 27 30 41 23 26 31 24 32 25 33 34 35 36 29 40 30 3.9627 2.1227 1.8197 1.7072 1.5821 1.6911 1.6984 1.7308 1.6856 1.5977 1.7771 1.7334 1.6815 1.5729 1.4939 1.4829 1.4713 0.9872 1.439 0.9962 1.259 0.9914 1.2589 0.9929 0.9908 1.0397 1.4597 1.4273 1.3973 1.4733 1.0368 1.3988 1.4302 1.0254 1.5546 1.5425 1.1072 1.556 1.1065 1.5557 1.1034 1.1059 1.1052 1.1061 1.3745 1.0952 1.471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 11 8 8 8 10 10 11 8 8 8 13 13 14 13 13 13 16 16 17 22 23 24 2 2 1 3 3 4 4 25 25 27 2 2 26 27 27 30 5 5 5 23 23 26 6 6 6 22 22 24 7 7 7 23 23 25 5 5 5 19 19 24 20 20 20 22 22 35 9 9 19 19 19 29 1 1 28 12 12 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 10 11 13 14 16 17 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 29 10 11 20 11 20 20 13 14 15 14 15 15 16 17 18 17 18 18 25 37 39 3 42 2 4 43 44 45 27 28 28 26 38 38 30 41 41 23 26 31 26 31 31 22 24 32 24 32 32 23 25 33 25 33 33 19 24 34 24 34 34 22 35 36 35 36 36 19 21 21 29 40 40 28 30 30 21 29 29 73.3728 97.786 108.7913 103.6196 120.563 104.1403 118.7726 104.9838 100.8928 120.2658 105.6252 109.3665 114.3689 99.3517 104.0659 113.6406 100.5938 114.3096 121.8189 106.9155 111.1561 107.0007 126.5585 115.5493 138.4586 126.6434 115.3632 114.7365 114.7134 116.9947 121.0126 121.9926 120.2517 120.3691 118.0249 129.0735 115.2729 115.6534 106.7439 108.5513 107.8246 112.0958 110.4741 110.9495 112.4643 104.0393 110.9019 103.7714 112.6803 112.4771 113.736 114.5023 106.7695 100.7621 110.9079 110.1696 109.1978 103.3915 111.2592 116.1475 106.6204 110.2749 113.1549 108.3971 107.729 109.8747 109.581 107.9518 123.4594 123.0906 113.4498 122.1012 116.0868 121.7191 121.3491 117.669 120.9812 120.0621 127.5775 112.357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 29 11 11 10 11 20 8 11 20 8 10 20 8 8 10 10 11 11 13 14 15 8 14 15 8 13 15 16 17 18 13 17 18 13 16 18 25 25 25 22 22 22 37 37 37 39 39 39 27 27 27 28 28 28 25 25 28 28 25 25 27 27 2 2 2 38 38 38 30 30 41 41 27 27 41 41 5 5 5 26 26 26 31 31 31 5 5 5 23 23 23 31 31 31 6 6 6 22 22 22 32 32 32 7 7 7 23 23 23 33 33 33 19 19 40 40 1 1 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 11 29 29 8 8 8 10 10 10 11 11 11 20 20 20 20 20 20 8 8 8 13 13 13 14 14 14 13 13 13 16 16 16 17 17 17 22 22 22 25 25 25 23 23 23 24 24 24 25 25 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 27 27 27 27 30 30 30 30 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 30 30 30 2 28 30 3 3 3 42 42 42 1 1 1 26 38 26 38 26 38 2 2 2 4 4 4 43 43 43 3 3 3 44 44 44 45 45 45 23 26 31 19 24 34 22 24 32 23 25 33 5 24 34 5 24 34 9 21 9 21 29 40 29 40 22 35 36 22 35 36 9 19 9 19 12 29 12 29 6 24 32 6 24 32 6 24 32 20 35 36 20 35 36 20 35 36 7 25 33 7 25 33 7 25 33 5 19 34 5 19 34 5 19 34 1 30 1 30 12 21 12 -80.6902 -15.1644 164.5124 120.9238 -113.0157 14.2553 72.16 -45.1188 178.3927 -106.8274 4.7109 135.0984 -120.4043 73.142 137.7786 -28.6751 0.3378 -166.1159 -75.1557 175.2447 48.4615 114.7235 -139.1365 -15.6015 16.2242 -92.8755 146.8132 -99.2408 4.2531 138.9212 -106.3147 147.3425 15.0396 10.8398 113.3893 -119.0988 13.0258 134.0435 -105.6873 -159.4988 -35.2649 83.0845 -86.2551 162.0959 40.9417 38.3342 -76.7904 160.9948 -128.4436 115.1883 -8.1378 51.428 -64.9401 171.7338 1.9923 -177.8282 -177.8779 2.3015 178.063 -5.3865 -2.0719 174.4786 -94.7791 27.3554 143.9289 71.9865 -165.879 -49.3055 179.2953 -0.8834 -0.8181 179.0032 179.8517 -0.7635 -0.0345 179.3502 -97.5341 14.2814 136.2224 143.734 -104.4506 17.4904 19.4369 131.2524 -106.8066 48.0682 -73.2367 168.31 165.7276 44.4227 -74.0307 -70.2402 168.4549 50.0016 -39.5539 83.4532 -159.9106 -157.3819 -34.3747 82.2615 80.5419 -156.4509 -39.8147 165.4591 -74.9744 46.4276 42.9855 162.552 -76.046 -74.1958 45.3708 166.7728 179.8539 0.1878 3.4962 -176.1699 0.7764 -178.5518 -179.5456 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 593.9337530000001 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7.732288 2.646468 7.407915 2.609327 0.000000 3.605520 6.117180 8.747613 9.568242 5.713635 8.536295 7.662095 7.741207 4.572602 5.913495 5.504397 0.000000 6.301323 3.434216 1.645322 1.659538 5.024711 5.877445 7.646355 2.659231 8.590583 3.719318 4.862956 8.954612 0.000000 6.809563 3.931438 1.626614 3.883744 6.819837 7.234883 9.250503 2.356192 10.438379 4.674937 4.913761 10.037187 2.492526 0.000000 5.891395 3.608905 1.470044 3.390100 4.982407 4.762077 6.885722 2.838915 8.745199 4.824413 4.481443 9.031432 2.626057 2.590473 0.000000 6.338751 4.285051 3.567606 1.658691 3.340717 4.408580 5.758902 4.405322 6.730741 4.360215 5.632843 8.226157 2.475904 4.863614 3.783260 0.000000 7.738106 5.356155 3.203516 1.615615 5.116464 4.533288 6.671433 4.765244 8.800270 5.932557 6.616352 10.229578 2.574502 4.044782 2.858437 2.541178 0.000000 8.453131 5.817997 4.183749 1.449927 5.983051 6.519490 8.156412 5.263115 9.222663 5.666280 7.300751 10.524758 2.636653 4.665809 4.721740 2.642969 2.648103 0.000000 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1.412259 7.102269 4.004322 6.861568 6.381392 6.552654 6.869490 8.330241 6.019652 5.242582 6.294562 7.786883 2.539684 4.848659 4.919890 2.489267 1.559058 0.000000 5.001487 5.521801 6.534907 6.223475 1.447478 3.413981 2.438715 6.686271 2.831104 5.922203 5.865627 5.492757 6.452524 8.160453 6.158525 4.684071 6.320629 7.310868 1.487234 4.369775 3.745852 2.420314 2.479628 1.553225 0.000000 3.767123 2.803004 3.301918 4.323077 2.460737 3.521922 4.785404 3.516685 5.979609 3.944104 3.353369 6.413302 3.847759 4.887236 2.902365 3.456200 4.281151 5.715757 3.930001 1.501756 5.790834 1.539313 2.563849 3.612879 3.495253 0.000000 4.819365 6.324588 8.140517 8.051879 3.372441 5.917456 4.475837 7.811892 1.213503 6.330884 6.333158 3.584794 8.044490 9.704297 8.061616 6.452849 8.475198 9.006047 1.449378 5.779146 1.407304 4.632302 4.850965 3.736712 2.523744 5.211602 0.000000 2.821333 4.506097 6.381750 7.089534 2.718810 5.006615 4.477758 5.958210 3.576319 5.036372 4.251367 3.598486 6.718279 7.903775 6.204537 5.727963 7.325762 8.290319 1.412633 4.120962 2.750349 3.363851 3.631184 3.169257 2.465787 3.329256 2.470371 0.000000 2.083565 4.460401 6.795599 7.749016 3.760418 6.300199 5.794936 6.039571 4.068715 4.777827 3.932317 2.417889 7.166946 8.202815 6.847314 6.447747 8.167654 8.886893 2.424464 4.584758 2.426324 4.466091 4.919078 4.512190 3.672411 4.124026 2.858941 1.347928 0.000000 3.164764 5.534827 7.988163 8.684650 4.580137 7.347043 6.466948 7.160036 3.661849 5.493540 5.058791 1.207205 8.181280 9.376530 8.150014 7.288218 9.249861 9.697873 2.895793 5.729753 1.460907 5.564391 6.025514 5.348629 4.298330 5.414916 2.552947 2.447914 1.446969 0.000000 5.658972 4.437276 4.073361 3.381765 2.033269 2.336229 3.815386 4.883707 5.726987 5.074262 5.369403 7.568294 3.839394 5.629292 3.572406 2.206996 3.210565 4.632175 4.265012 2.704280 6.355919 1.123733 2.215417 3.213510 3.118761 2.216649 5.385498 4.400426 5.448301 6.466226 0.000000 5.325414 5.346156 5.442310 6.040374 3.243414 2.080775 3.179206 5.964077 5.969409 6.515786 5.507992 7.358164 6.031643 6.920034 4.435817 5.129283 5.411706 7.422797 3.970292 4.099421 6.288224 2.242844 1.107635 2.234937 3.284064 2.625837 5.399003 3.777612 4.987712 6.224595 3.002425 0.000000 5.615504 6.572967 7.376878 7.556252 3.267128 3.218706 1.990954 7.616005 4.157262 7.390483 6.571883 6.354058 7.694998 8.955247 6.623650 6.244413 7.221772 8.802655 2.617355 5.484131 4.825988 3.330307 2.257537 1.112814 2.238875 4.146444 3.780176 3.085203 4.368440 5.187730 4.192312 2.445850 0.000000 5.901111 6.306756 7.233422 6.479509 2.063901 3.878561 2.511337 7.449300 2.378320 6.491737 6.773649 5.923515 6.922545 8.846401 6.921443 4.871220 6.667302 7.404534 2.145534 5.107830 3.929045 3.184753 3.286027 2.247541 1.121911 4.415666 2.571467 3.382763 4.443466 4.783156 3.584692 4.217525 2.973123 0.000000 2.865883 2.867387 4.089472 5.385137 2.703481 4.083749 4.902074 3.906736 5.650549 4.047268 2.906601 5.571084 4.776857 5.590522 3.762713 4.438744 5.398513 6.749602 3.432942 2.194214 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3.962736 1.582120 4.106603 5.998835 3.340274 6.046101 5.665425 2.769288 6.382183 2.857383 0.000000 3.342932 7.283107 10.278787 11.706133 6.277728 8.413687 6.640647 8.701369 4.666299 7.127589 6.295900 0.000000 8.836579 3.756438 1.730763 1.777099 6.186918 8.082234 9.242969 2.720318 10.003274 4.129086 5.118031 10.985926 0.000000 8.373746 4.394639 1.685560 4.324535 7.484188 9.613370 10.161391 2.609148 11.176963 5.073903 5.158888 11.134695 2.721794 0.000000 8.206632 3.773060 1.597703 3.345956 6.009832 7.397970 8.165333 2.858768 9.881491 5.077753 4.417083 10.701000 2.717012 2.759729 0.000000 9.190986 4.054529 3.895557 1.733363 4.964023 6.383667 8.096901 4.226478 8.573477 4.132023 5.509423 10.612328 2.676510 5.304979 4.259793 0.000000 9.683325 4.653397 3.229790 1.681506 5.869045 6.603072 8.182223 4.351474 9.743035 5.551704 5.723369 11.598865 2.727276 4.612622 2.609316 2.627490 0.000000 11.345971 6.101683 4.342877 1.572905 7.621754 8.715178 10.509414 5.465928 11.333144 6.290083 7.524323 13.145318 2.806039 5.148794 4.604185 2.779087 2.844365 0.000000 4.399472 4.742354 7.749662 8.473646 2.398556 4.359561 3.218399 6.517680 2.367281 5.019257 4.087843 4.130707 8.229335 9.064517 7.838801 7.284375 8.137593 9.936138 0.000000 6.585900 1.691106 3.262794 3.587939 2.832243 4.996021 5.920769 2.760470 6.737090 2.680507 2.817551 8.238997 3.398739 4.869674 3.440913 2.823261 3.405769 5.119334 4.956840 0.000000 4.388574 6.575198 9.690303 10.570192 4.633018 6.386206 4.867092 8.264349 2.337670 6.473056 5.819788 2.331150 10.178937 10.838404 9.958845 9.305003 10.388954 11.990294 2.362824 7.089249 0.000000 6.811265 3.617480 5.637096 5.442141 1.493875 2.515840 3.736717 5.123739 5.000540 4.414232 3.882689 7.659909 5.770706 7.268729 5.351690 4.362428 4.843467 6.860636 3.658137 2.517365 5.974734 0.000000 7.132879 4.827880 6.729396 6.658255 2.446709 1.471341 2.508853 6.291414 4.892390 5.804393 4.676545 7.794847 7.053812 8.332628 6.159986 5.741515 5.764562 8.061333 3.751438 3.875204 6.019349 1.554553 0.000000 5.981481 4.942255 7.304512 7.732133 2.384906 2.386808 1.438952 6.553236 3.896240 5.850436 4.365762 6.416457 7.836864 8.794867 6.882232 6.772051 6.941243 9.208303 2.559780 4.496151 4.710449 2.447346 1.556029 0.000000 5.542669 4.521908 7.280867 7.599684 1.482861 2.954851 2.519472 6.302070 2.795583 4.995705 4.154095 5.589253 7.623242 8.755411 7.186860 6.392570 7.137759 9.038136 1.459686 4.235920 3.698431 2.391573 2.396999 1.555734 0.000000 6.774100 2.746101 4.197316 4.356752 2.465165 3.781338 4.772983 3.900733 6.311173 3.950461 3.196948 8.261157 4.513669 5.835501 3.812350 3.669820 3.623530 5.874949 4.586910 1.473339 6.904923 1.542456 2.568992 3.417660 3.587893 0.000000 5.007052 6.010378 9.076396 9.649858 3.539542 5.038338 3.803151 7.792954 1.259015 6.021612 5.419853 3.659400 9.454722 10.374212 9.228572 8.334158 9.398108 11.056516 1.427343 6.218600 1.398784 4.788621 4.786027 3.589065 2.461586 5.887953 0.000000 3.070933 4.160721 7.159127 8.385624 2.901359 5.308216 3.996352 5.797455 3.631122 4.558390 3.177202 3.662722 7.865151 8.306933 7.337594 7.384133 8.069735 9.893853 1.397250 4.809486 2.726479 4.144872 4.377185 3.190116 2.486896 4.631969 2.470400 0.000000 2.122652 5.015425 7.982744 9.463575 4.211675 6.613520 5.050128 6.487885 4.143447 5.203002 3.923664 2.450941 8.768319 8.943881 8.294217 8.492106 9.240211 10.955165 2.425434 5.942450 2.410378 5.506383 5.729793 4.457602 3.758371 5.916720 2.884588 1.374496 0.000000 3.093423 6.286872 9.336294 10.621579 5.042475 7.179237 5.506332 7.817364 3.689711 6.234451 5.333269 1.258875 10.002688 10.315099 9.683371 9.506550 10.459147 12.075979 2.875261 7.112494 1.430249 6.411511 6.546355 5.193837 4.334548 7.061270 2.554260 2.476803 1.470981 0.000000 7.714664 4.209240 6.011626 5.223530 2.114273 2.556356 4.399118 5.627610 5.248968 4.716370 4.765930 8.337532 5.824564 7.674838 5.790391 3.948237 4.778193 6.499508 4.322160 2.880248 6.513862 1.107197 2.201503 3.282327 3.009855 2.196881 5.256100 4.982867 6.316341 7.095409 0.000000 7.529420 5.076351 6.536738 6.565700 3.318630 2.133245 2.980348 6.314109 5.909002 6.288022 4.865583 8.513776 6.990250 8.108048 5.726645 5.917483 5.435466 7.964562 4.614258 4.077378 6.887460 2.228757 1.106462 2.227540 3.375951 2.619609 5.727392 5.028514 6.351743 7.287023 2.887934 0.000000 5.279506 4.571536 6.860101 7.718694 2.745268 3.344300 2.050426 6.067506 4.544231 5.677576 3.713730 6.192455 7.619758 8.247029 6.412322 6.938071 6.875413 9.250944 2.745244 4.395386 4.838461 2.881790 2.205474 1.103393 2.195801 3.378949 3.955966 2.861955 4.059252 5.016522 3.901071 2.473665 0.000000 6.425831 5.385819 8.100269 8.067580 2.147329 2.736234 2.710719 7.174396 2.236638 5.658776 5.188113 5.977931 8.263789 9.621612 8.011861 6.722627 7.661647 9.420673 2.068111 4.924289 3.826776 2.850549 2.760221 2.199006 1.105876 4.275656 2.438721 3.361260 4.491689 4.767658 3.102674 3.839094 3.101657 0.000000 6.185802 2.768290 4.213085 5.033040 2.822371 4.112370 4.523340 3.835158 6.451754 4.262118 2.693621 7.941472 4.930153 5.731644 3.673288 4.592387 4.147312 6.585124 4.488420 2.102417 6.777627 2.181717 2.698398 3.209506 3.671590 1.105250 5.876734 4.298874 5.525126 6.775592 3.100088 2.510449 2.831163 4.542307 0.000000 7.826752 3.580320 4.235461 3.883451 3.418589 3.938141 5.327588 4.373753 7.161791 4.762407 4.155713 9.345797 4.390102 5.896316 3.563819 3.431282 2.856253 5.321515 5.586222 2.094407 7.927672 2.178539 2.928171 4.102952 4.461243 1.106051 6.847507 5.704811 7.002300 8.136877 2.470109 2.689879 4.135122 5.018813 1.788433 0.000000 9.098720 6.512380 8.063154 7.244118 3.996781 0.987247 3.515789 7.878592 5.692583 7.309662 6.619207 9.385639 8.071153 9.728034 7.381627 6.270370 6.317377 8.414421 5.307195 5.237231 7.361183 2.933108 2.046460 3.260995 3.876286 3.990497 6.005091 6.206580 7.535147 8.145914 2.747308 2.327537 4.112947 3.653639 4.416397 3.870164 0.000000 7.402629 2.389074 3.439678 2.939321 3.321222 5.312098 6.583504 3.162227 7.114154 2.805639 3.740771 8.878697 3.033216 5.027219 3.778871 1.856574 3.123787 4.372645 5.572258 1.036805 7.638781 2.938658 4.406224 5.188053 4.784511 2.163599 6.721089 5.566018 6.684623 7.759337 2.907769 4.673728 5.244861 5.297758 3.021946 2.442895 5.443962 0.000000 7.533641 6.845484 9.106330 9.147686 3.942001 2.103074 0.996219 8.463169 3.912009 7.630474 6.338779 7.293809 9.505070 10.650197 8.561305 8.104750 8.276730 10.525057 3.735628 6.202016 5.331722 3.808638 2.522112 1.975172 2.817438 5.017215 4.141195 4.717329 5.807128 6.152861 4.239431 3.077467 2.850204 2.641345 4.956845 5.447583 2.911141 6.740464 0.000000 3.180155 3.268989 6.148767 7.534994 2.618535 5.167228 4.118263 4.845268 4.482999 3.986027 2.153116 4.596122 6.958481 7.302334 6.276750 6.683939 7.156355 9.071256 2.120748 3.975133 3.818214 3.651434 4.006628 3.055174 2.646521 3.818473 3.427380 1.095195 2.161383 3.483302 4.596238 4.496961 2.497125 3.693136 3.366798 4.891804 5.975000 4.831495 4.868640 0.000000 5.179906 7.537581 10.666308 11.449905 5.494750 7.023444 5.515347 9.229405 2.527212 7.326205 6.830596 2.510248 11.096202 11.812522 10.957012 10.120991 11.306258 12.837761 3.284003 8.017334 1.025440 6.817195 6.816751 5.525637 4.507934 7.833083 2.057395 3.751910 3.338112 2.089744 7.269943 7.719072 5.742033 4.440673 7.751704 8.834851 7.992189 8.512011 5.879455 4.843253 0.000000 5.127969 2.314641 4.510657 5.814283 4.424012 7.638971 7.785404 2.955189 7.051058 0.991425 3.094480 6.813318 4.720231 5.249072 5.655393 5.033676 6.397024 7.020723 5.317273 3.593581 6.472231 5.262281 6.577300 6.446127 5.543137 4.815581 6.232389 4.677259 5.063925 6.058511 5.628431 7.067611 6.187566 6.234927 4.988634 5.667351 8.169841 3.780117 8.251844 4.186560 7.297485 0.000000 7.979133 4.384531 2.293611 4.952946 7.613907 10.007739 10.409228 2.574251 11.145142 4.836588 5.095981 10.766656 3.220910 0.992872 3.575171 5.726754 5.401456 5.768263 9.027173 5.155393 10.637145 7.590076 8.707773 9.031850 8.867402 6.239324 10.285762 8.185239 8.690459 10.028660 8.023265 8.576348 8.459847 9.747929 6.117937 6.451146 10.203912 5.329581 10.939702 7.231638 11.590880 4.829816 0.000000 9.765926 4.743002 4.680412 2.328821 5.479329 6.896828 8.711870 4.933087 8.847715 4.494887 6.244655 10.999628 3.272384 5.956067 5.184172 0.990766 3.476100 2.861410 7.752756 3.629406 9.654950 4.991281 6.400305 7.415366 6.889708 4.507895 8.689562 7.930925 8.999806 9.919696 4.425563 6.675952 7.667330 7.103756 5.477417 4.313948 6.771714 2.602949 8.655793 7.318828 10.411950 5.346084 6.302119 0.000000 9.168741 4.329278 2.599092 2.317394 5.889156 6.785844 8.061593 3.835571 9.806394 5.453982 5.225519 11.312984 2.675487 3.948760 1.632410 3.316813 1.039714 3.547113 8.014968 3.340444 10.257422 4.939097 5.771744 6.811478 7.113528 3.529354 9.345729 7.791813 8.908122 10.204639 5.102897 5.341870 6.583268 7.765232 3.781604 2.879973 6.585705 3.347376 8.271946 6.806498 11.214368 6.222108 4.786365 4.235269 0.000000 0.1449645 0.0567186 0.0449216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 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 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 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 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 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 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= 24531 NPrTT= 122428 LenC2= 18901 LenP2D= 54885. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 355 RedAO= T EigKep= 1.49D-03 NBF= 355 NBsUse= 355 1.00D-06 EigRej= -1.00D+00 NBFU= 355 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 325 325 325 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2601.01170876851 -2601.20656197962 -0.194853211105 -2600.95866242216 0.247899557459 -2598.72295577864 2.235706643516 -2601.90453437042 -3.181578591779 -2598.85732745479 3.047206915633 -2601.94510248785 -3.087775033060 -2602.24262834436 -0.297525856510 -2602.26560867826 -0.022980333907 -2602.26879530734 -0.003186629074 -2602.26932738114 -0.000532073801 -2602.26944662964 -0.000119248504 -2602.26946427959 -0.000017649952 -2602.26946868029 -0.000004400693 -2602.26946989903 -0.000001218740 -2602.26947049726 -0.000000598229 -2602.26947060887 -0.000000111613 -2602.26947063151 -0.000000022636 -2602.26947063330 -0.000000001794 -2602.26947063373 -0.000000000427 -2602.26947063440 -0.000000000672 -2602.26947063 21 2.587909352746e+03 -1.436965181103e+04 5.061608529008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 400975 IEndB= 400975 NGot= 939524096 MDV= 939266142 LenX= 939266142 LenY= 939139676 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. 3.41511999e-01 -6.14995911e-01 5.35783584e-02 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 53 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.112148531 0.015180079 -0.018247082 0.023621627 -0.017920509 0.058341709 0.032801776 0.085603917 0.010756164 -0.052083663 -0.025316368 -0.075265819 0.006830257 0.015433233 0.011240313 0.016915141 -0.020306017 0.010830007 -0.013440362 -0.021578225 0.023338688 0.029341167 0.018401029 -0.024472432 -0.027885928 -0.011892984 0.061485618 -0.011003652 0.050458512 0.022342267 0.086667793 0.001841500 -0.090312160 -0.014186529 0.069968145 -0.040827052 0.009340221 0.027731394 0.010525954 0.049358301 0.005350747 -0.014587383 -0.028495491 -0.126046951 -0.023714574 -0.042622927 0.013518070 0.014263498 -0.000536905 -0.049461036 -0.024433843 0.078783333 0.044080605 0.113296142 -0.009180156 0.013034305 -0.004303195 -0.043849167 -0.001269201 0.018670994 0.012365300 -0.016330031 -0.004058506 0.012397705 -0.002488140 -0.000994985 0.008130055 0.004898869 -0.006519457 -0.009866419 0.010098945 -0.008701058 -0.012299198 0.009815339 -0.002219659 0.007546138 -0.021695760 -0.012932974 0.022912221 0.004767111 -0.048715418 -0.013268532 -0.026164814 0.026067880 -0.020192490 0.005946264 -0.011696099 -0.003249903 -0.053228600 0.049882885 -0.004156727 -0.005345774 -0.015696111 -0.001857479 0.005733910 -0.001836565 0.006700469 0.007045563 0.002954558 -0.006755323 -0.002763288 -0.015669003 0.012514467 0.001331168 0.007919124 -0.005828918 0.009707065 0.007073257 0.000231733 -0.001331012 0.000566939 0.007071144 -0.001648788 -0.018203665 -0.001864790 0.000383287 -0.004899996 -0.008493627 0.008373064 0.003776243 0.004856675 -0.002572263 -0.002363000 0.009342855 -0.012268878 0.007179834 -0.003746653 -0.010656601 -0.000663097 -0.000515704 -0.003019427 -0.002984317 0.009800698 0.004602544 0.013805376 0.126046951 0.031502128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2602.50381548992 -2602.50383632809 -0.000020838163 -2602.50383171752 0.000004610561 -2602.50383734633 -0.000005628803 -2602.50383772106 -0.000000374732 -2602.50383772729 -0.000000006235 -2602.50383773592 -0.000000008622 -2602.50383773615 -0.000000000236 -2602.50383773638 -0.000000000226 -2602.50383773630 0.000000000082 -2602.50383774 10 2.584666405210e+03 -1.391129684434e+04 4.835328976939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 400975 IEndB= 400975 NGot= 939524096 MDV= 939266142 LenX= 939266142 LenY= 939139676 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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.595639 -76.578928 -76.565727 -18.855563 -18.853869 -18.852939 -18.851394 -18.842727 -18.829431 -18.813827 -18.813642 -18.804866 -18.801580 -18.795439 -18.782235 -18.764116 -18.756551 -14.088278 -14.064878 -14.061217 -10.061592 -10.031564 -10.014564 -10.002632 -9.993692 -9.989694 -9.982857 -9.981087 -9.965871 -6.562571 -6.546463 -6.534196 -4.779228 -4.779009 -4.778414 -4.763211 -4.762544 -4.762375 -4.750992 -4.750628 -4.749442 -1.054124 -1.030505 -1.015326 -1.007492 -0.994730 -0.990185 -0.978032 -0.974307 -0.967800 -0.967070 -0.952751 -0.948640 -0.934617 -0.932508 -0.912952 -0.878618 -0.865176 -0.757965 -0.748502 -0.721323 -0.680041 -0.664793 -0.657210 -0.637183 -0.633567 -0.617884 -0.602213 -0.579829 -0.574696 -0.556587 -0.548369 -0.543868 -0.534713 -0.531886 -0.529188 -0.512520 -0.491930 -0.480525 -0.470924 -0.460296 -0.454850 -0.447963 -0.446774 -0.440852 -0.436251 -0.428738 -0.424780 -0.416830 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0.15537 0.04551 -0.00172 1.17439 0.81407 0.72458 0.76196 0.86749 0.87912 0.82729 0.12940 0.17612 0.13446 1.17453 0.81407 0.79338 0.21181 0.88032 0.81017 0.80226 0.09567 0.10611 0.07438 0.51319 0.23871 0.51496 0.24517 0.51587 0.20578 0.50560 0.20383 0.51000 0.23364 0.50877 0.22636 0.48212 0.14804 0.45910 0.08166 0.47170 0.15531 0.49840 0.16886 0.48014 0.15354 0.46401 0.12456 0.45929 0.11624 0.45924 0.11530 0.42142 0.13582 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 I P P P O O O O O O O O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H 0.164348 1.470176 1.518114 1.434274 -0.279416 -0.479504 -0.420106 -0.753796 -0.255250 -0.640274 -0.574417 -0.220629 -0.730637 -0.633493 -0.640642 -0.724788 -0.685095 -0.544565 -0.184416 -0.825654 -0.411262 0.015425 -0.190281 -0.150664 -0.027677 -0.420849 0.243600 0.015677 -0.488864 0.237309 0.248100 0.239875 0.278347 0.290573 0.256359 0.264865 0.369843 0.459240 0.372985 0.332741 0.366320 0.411428 0.424464 0.425463 0.442755 0.00000 1.65393138e+00 -5.05652397e-01 1.35050202e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2039 -1.2852 3.4326 5.5774 -274.6097 -196.8328 -219.2650 29.7323 -18.1128 -3.8094 -44.3739 33.4030 10.9708 29.7323 -18.1128 -3.8094 -174.8174 -150.0100 338.9207 55.0333 15.7927 75.3801 32.8378 -33.3206 141.0367 -57.3259 -19169.8779 -3754.8642 -3867.3398 1569.6698 -2063.2118 1323.8277 1122.0237 -1134.7318 1184.6297 -3765.7948 -3989.9777 -1315.0902 646.3859 -769.0818 587.5474 0 -2602.5038377 3.823E-9 5.576E-5 -32.9908908,24.8343343,8.1565566,22.1052406,-13.4664214,-2.8322108 C01 [X(C9H15I1N3O14P3)] 1.6539314 -0.5056524 1.350502 @ 0.000003127 0.000063373 -0.000003299 0.000027291 0.000249790 0.000008371 0.000063442 0.000167294 0.000088230 -0.000089482 -0.000090968 0.000085131 -0.000025570 -0.000097362 -0.000013831 0.000080742 0.000026044 0.000022164 -0.000033046 0.000007791 -0.000001344 -0.000088014 -0.000006674 0.000002298 0.000032427 0.000009359 -0.000060233 -0.000011041 -0.000043416 -0.000051438 0.000020500 -0.000215606 0.000006422 0.000018044 -0.000021393 0.000017216 0.000033389 0.000029270 -0.000153080 0.000045689 0.000073450 0.000080237 -0.000055331 -0.000142919 -0.000034740 0.000046208 0.000018601 -0.000061135 0.000034568 0.000017552 0.000116998 0.000029039 0.000002702 0.000014920 -0.000006637 -0.000014773 0.000029175 0.000035911 0.000007883 0.000021490 -0.000000137 -0.000013684 -0.000008623 0.000062200 0.000156554 0.000013556 -0.000115809 -0.000104091 -0.000024584 0.000026648 -0.000027824 -0.000025282 0.000067898 0.000071554 -0.000008495 -0.000048082 -0.000083521 0.000002307 -0.000017103 -0.000011214 0.000086630 -0.000010495 0.000040523 -0.000022570 0.000010632 -0.000025561 -0.000015179 -0.000040519 0.000043368 0.000002985 -0.000026095 -0.000029993 -0.000000816 0.000022678 0.000019325 0.000011937 0.000013411 0.000002401 0.000005734 -0.000009352 -0.000025189 -0.000000456 -0.000010573 0.000023178 -0.000004422 0.000007337 0.000021842 -0.000007118 -0.000041932 -0.000018262 -0.000035189 -0.000001491 -0.000009558 0.000009349 0.000005048 -0.000009890 0.000001320 -0.000006470 0.000001032 0.000010454 -0.000000854 0.000000522 -0.000001154 0.000009188 -0.000004280 0.000028255 -0.000026008 -0.000020233 -0.000035451 -0.000007928 -0.000018054 0.000014211 -0.000023445 -0.000018946 -0.000110952 593.9337530000001 AuxInfo=1/0/N:26,28,29,22,23,24,30,25,27,1,20,21,19,6,7,12,9,10,11,16,17,18,14,15,5,8,13,2,4,3/E:(20,21)/CRV:2.3,3.3,7.3,9.3,16.1,17.1,19.1,22.1,24.1,28.4,29.4,30.4/rA:45IP4P4P4OOOOO1OO1O1OOO1OOO1NNNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s2s3;;s2;s2;;s3s4;s3;s3;s4;s4;s4;;s2;;s5;s6s22;s7s23;s5s19s24;s20s22;s9s19s21;s19;s1s28;s12s21s29;s22;s23;s24;s25;s26;s26;s6;s20;s7;s28;s21;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000191556 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C9H15IN3O14P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 593.9337530000001 0 1 AuxInfo=1/0/N:26,28,29,22,23,24,30,25,27,1,20,21,19,6,7,12,9,10,11,16,17,18,14,15,5,8,13,2,4,3/E:(20,21)/CRV:2.3,3.3,7.3,9.3,16.1,17.1,19.1,22.1,24.1,28.4,29.4,30.4/rA:45IP4P4P4OOOOO1OO1O1OOO1OOO1NNNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s2s3;;s2;s2;;s3s4;s3;s3;s4;s4;s4;;s2;;s5;s6s22;s7s23;s5s19s24;s20s22;s9s19s21;s19;s1s28;s12s21s29;s22;s23;s24;s25;s26;s26;s6;s20;s7;s28;s21;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10707.inp" -scrdir="/scratch/" chk=000191556-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191556 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 45 127 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000430 0.000103 0.085404 0.025738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.643454e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3888.7976827617 355 811 355 127 127 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 0 593.9337530000001 AuxInfo=1/0/N:26,28,29,22,23,24,30,25,27,1,20,21,19,6,7,12,9,10,11,16,17,18,14,15,5,8,13,2,4,3/E:(20,21)/CRV:2.3,3.3,7.3,9.3,16.1,17.1,19.1,22.1,24.1,28.4,29.4,30.4/rA:45IP4P4P4OOOOO1OO1O1OOO1OOO1NNNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s2s3;;s2;s2;;s3s4;s3;s3;s4;s4;s4;;s2;;s5;s6s22;s7s23;s5s19s24;s20s22;s9s19s21;s19;s1s28;s12s21s29;s22;s23;s24;s25;s26;s26;s6;s20;s7;s28;s21;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.252767 0.000000 7.777661 3.142833 0.000000 9.867390 4.621713 3.134490 0.000000 5.671299 3.276549 5.974100 6.185733 0.000000 8.246105 6.081640 7.968580 7.447033 3.300484 0.000000 6.668684 6.359931 8.686349 9.062093 3.698885 2.661592 0.000000 6.233421 1.819653 1.698405 4.137383 5.043514 7.583383 7.958102 0.000000 6.265726 6.792128 9.786798 9.995739 3.937772 4.768688 3.877140 8.607172 0.000000 5.540979 1.707234 4.058752 5.022062 3.730559 6.839218 7.234050 2.658477 6.738745 0.000000 3.962736 1.582119 4.106603 5.998835 3.340273 6.046101 5.665425 2.769289 6.382182 2.857383 0.000000 3.342932 7.283107 10.278788 11.706133 6.277728 8.413687 6.640647 8.701369 4.666299 7.127589 6.295900 0.000000 8.836579 3.756438 1.730762 1.777100 6.186918 8.082234 9.242969 2.720317 10.003274 4.129086 5.118031 10.985926 0.000000 8.373747 4.394640 1.685560 4.324535 7.484187 9.613370 10.161391 2.609149 11.176963 5.073903 5.158888 11.134696 2.721793 0.000000 8.206632 3.773060 1.597703 3.345957 6.009832 7.397970 8.165332 2.858768 9.881491 5.077753 4.417083 10.700999 2.717012 2.759729 0.000000 9.190986 4.054529 3.895558 1.733363 4.964023 6.383667 8.096901 4.226477 8.573477 4.132023 5.509423 10.612328 2.676510 5.304979 4.259793 0.000000 9.683324 4.653397 3.229790 1.681506 5.869044 6.603072 8.182223 4.351473 9.743035 5.551704 5.723369 11.598865 2.727276 4.612621 2.609316 2.627489 0.000000 11.345971 6.101683 4.342877 1.572904 7.621754 8.715179 10.509414 5.465927 11.333143 6.290083 7.524323 13.145318 2.806039 5.148793 4.604184 2.779087 2.844364 0.000000 4.399472 4.742354 7.749662 8.473646 2.398557 4.359561 3.218400 6.517680 2.367281 5.019257 4.087843 4.130707 8.229336 9.064517 7.838801 7.284375 8.137593 9.936138 0.000000 6.585900 1.691106 3.262794 3.587939 2.832243 4.996021 5.920768 2.760469 6.737089 2.680507 2.817551 8.238997 3.398739 4.869674 3.440913 2.823261 3.405769 5.119334 4.956840 0.000000 4.388575 6.575198 9.690303 10.570192 4.633018 6.386206 4.867093 8.264349 2.337670 6.473056 5.819788 2.331151 10.178938 10.838405 9.958845 9.305003 10.388954 11.990294 2.362824 7.089249 0.000000 6.811265 3.617480 5.637096 5.442141 1.493876 2.515840 3.736717 5.123739 5.000540 4.414232 3.882689 7.659909 5.770706 7.268729 5.351690 4.362427 4.843467 6.860636 3.658138 2.517364 5.974734 0.000000 7.132879 4.827880 6.729397 6.658255 2.446710 1.471341 2.508853 6.291414 4.892390 5.804393 4.676545 7.794847 7.053813 8.332628 6.159986 5.741515 5.764562 8.061333 3.751438 3.875204 6.019349 1.554553 0.000000 5.981482 4.942255 7.304513 7.732134 2.384906 2.386807 1.438951 6.553236 3.896240 5.850436 4.365762 6.416458 7.836864 8.794868 6.882232 6.772051 6.941243 9.208303 2.559781 4.496151 4.710449 2.447346 1.556029 0.000000 5.542669 4.521907 7.280867 7.599685 1.482861 2.954851 2.519473 6.302069 2.795583 4.995704 4.154094 5.589253 7.623242 8.755412 7.186860 6.392570 7.137759 9.038136 1.459687 4.235919 3.698431 2.391573 2.396999 1.555735 0.000000 6.774100 2.746101 4.197316 4.356752 2.465165 3.781338 4.772983 3.900733 6.311173 3.950461 3.196947 8.261158 4.513669 5.835501 3.812350 3.669820 3.623529 5.874948 4.586911 1.473338 6.904924 1.542456 2.568993 3.417661 3.587893 0.000000 5.007052 6.010378 9.076397 9.649859 3.539543 5.038338 3.803152 7.792954 1.259016 6.021612 5.419853 3.659400 9.454722 10.374212 9.228571 8.334158 9.398108 11.056516 1.427343 6.218600 1.398784 4.788621 4.786027 3.589065 2.461586 5.887953 0.000000 3.070934 4.160720 7.159127 8.385623 2.901359 5.308215 3.996352 5.797454 3.631121 4.558390 3.177201 3.662722 7.865151 8.306933 7.337593 7.384132 8.069734 9.893853 1.397250 4.809485 2.726479 4.144872 4.377185 3.190116 2.486896 4.631969 2.470399 0.000000 2.122653 5.015425 7.982745 9.463575 4.211675 6.613520 5.050129 6.487885 4.143446 5.203002 3.923664 2.450940 8.768319 8.943882 8.294217 8.492106 9.240211 10.955165 2.425434 5.942451 2.410378 5.506383 5.729793 4.457603 3.758371 5.916721 2.884588 1.374497 0.000000 3.093424 6.286871 9.336295 10.621579 5.042474 7.179237 5.506333 7.817364 3.689711 6.234450 5.333268 1.258875 10.002688 10.315099 9.683370 9.506550 10.459146 12.075979 2.875260 7.112493 1.430249 6.411511 6.546355 5.193837 4.334548 7.061270 2.554260 2.476803 1.470980 0.000000 7.714664 4.209240 6.011626 5.223530 2.114273 2.556357 4.399118 5.627610 5.248968 4.716370 4.765930 8.337532 5.824564 7.674838 5.790391 3.948237 4.778193 6.499508 4.322161 2.880247 6.513862 1.107197 2.201503 3.282327 3.009855 2.196881 5.256100 4.982866 6.316341 7.095409 0.000000 7.529420 5.076350 6.536738 6.565700 3.318630 2.133245 2.980348 6.314108 5.909002 6.288021 4.865582 8.513776 6.990249 8.108047 5.726644 5.917482 5.435465 7.964562 4.614258 4.077378 6.887461 2.228757 1.106462 2.227540 3.375951 2.619609 5.727392 5.028513 6.351744 7.287023 2.887934 0.000000 5.279507 4.571536 6.860101 7.718694 2.745268 3.344300 2.050426 6.067506 4.544231 5.677575 3.713730 6.192456 7.619758 8.247029 6.412321 6.938071 6.875412 9.250944 2.745244 4.395385 4.838461 2.881790 2.205474 1.103393 2.195801 3.378949 3.955966 2.861955 4.059253 5.016522 3.901071 2.473665 0.000000 6.425831 5.385819 8.100269 8.067580 2.147329 2.736234 2.710719 7.174396 2.236639 5.658776 5.188113 5.977931 8.263789 9.621612 8.011861 6.722627 7.661647 9.420673 2.068111 4.924289 3.826776 2.850548 2.760221 2.199005 1.105875 4.275656 2.438722 3.361259 4.491689 4.767658 3.102674 3.839093 3.101657 0.000000 6.185802 2.768289 4.213085 5.033040 2.822371 4.112370 4.523340 3.835157 6.451754 4.262117 2.693621 7.941472 4.930153 5.731644 3.673288 4.592386 4.147312 6.585123 4.488420 2.102417 6.777627 2.181717 2.698398 3.209506 3.671590 1.105250 5.876734 4.298873 5.525127 6.775591 3.100088 2.510449 2.831162 4.542306 0.000000 7.826752 3.580320 4.235461 3.883451 3.418589 3.938141 5.327588 4.373753 7.161791 4.762407 4.155713 9.345798 4.390102 5.896316 3.563819 3.431282 2.856253 5.321515 5.586223 2.094407 7.927672 2.178540 2.928171 4.102953 4.461243 1.106051 6.847508 5.704811 7.002301 8.136878 2.470110 2.689879 4.135122 5.018813 1.788434 0.000000 9.098720 6.512380 8.063154 7.244119 3.996781 0.987247 3.515788 7.878591 5.692584 7.309662 6.619207 9.385640 8.071154 9.728035 7.381627 6.270371 6.317378 8.414422 5.307195 5.237231 7.361183 2.933108 2.046460 3.260994 3.876287 3.990497 6.005091 6.206579 7.535148 8.145914 2.747309 2.327537 4.112946 3.653639 4.416397 3.870164 0.000000 7.402629 2.389074 3.439678 2.939320 3.321223 5.312099 6.583505 3.162226 7.114154 2.805639 3.740771 8.878698 3.033216 5.027219 3.778870 1.856574 3.123787 4.372644 5.572259 1.036805 7.638781 2.938658 4.406225 5.188054 4.784512 2.163599 6.721089 5.566018 6.684623 7.759337 2.907769 4.673728 5.244861 5.297759 3.021946 2.442896 5.443963 0.000000 7.533642 6.845485 9.106330 9.147686 3.942002 2.103074 0.996219 8.463169 3.912009 7.630474 6.338779 7.293810 9.505071 10.650197 8.561305 8.104750 8.276731 10.525058 3.735629 6.202016 5.331723 3.808639 2.522112 1.975172 2.817439 5.017216 4.141196 4.717329 5.807129 6.152862 4.239431 3.077468 2.850204 2.641346 4.956845 5.447583 2.911141 6.740465 0.000000 3.180155 3.268988 6.148766 7.534993 2.618534 5.167228 4.118264 4.845267 4.482999 3.986026 2.153115 4.596122 6.958480 7.302334 6.276750 6.683939 7.156354 9.071255 2.120749 3.975133 3.818215 3.651434 4.006629 3.055175 2.646522 3.818473 3.427381 1.095195 2.161384 3.483302 4.596238 4.496961 2.497126 3.693136 3.366798 4.891804 5.975000 4.831495 4.868641 0.000000 5.179905 7.537581 10.666308 11.449904 5.494749 7.023443 5.515347 9.229405 2.527212 7.326204 6.830595 2.510249 11.096202 11.812522 10.957011 10.120990 11.306257 12.837761 3.284002 8.017333 1.025439 6.817194 6.816750 5.525637 4.507933 7.833082 2.057394 3.751909 3.338111 2.089743 7.269942 7.719071 5.742032 4.440673 7.751703 8.834850 7.992188 8.512011 5.879455 4.843253 0.000000 5.127970 2.314641 4.510657 5.814283 4.424012 7.638971 7.785404 2.955188 7.051058 0.991425 3.094480 6.813319 4.720231 5.249072 5.655393 5.033676 6.397023 7.020723 5.317273 3.593582 6.472232 5.262281 6.577300 6.446127 5.543137 4.815581 6.232389 4.677259 5.063925 6.058511 5.628431 7.067611 6.187566 6.234927 4.988634 5.667351 8.169841 3.780116 8.251845 4.186560 7.297485 0.000000 7.979133 4.384531 2.293611 4.952946 7.613906 10.007739 10.409228 2.574251 11.145142 4.836588 5.095982 10.766656 3.220910 0.992872 3.575171 5.726753 5.401456 5.768262 9.027174 5.155393 10.637146 7.590076 8.707773 9.031851 8.867402 6.239323 10.285762 8.185239 8.690459 10.028661 8.023265 8.576347 8.459847 9.747929 6.117936 6.451146 10.203912 5.329580 10.939702 7.231638 11.590880 4.829816 0.000000 9.765927 4.743003 4.680412 2.328821 5.479330 6.896828 8.711871 4.933087 8.847715 4.494887 6.244655 10.999629 3.272384 5.956067 5.184172 0.990766 3.476100 2.861410 7.752757 3.629406 9.654951 4.991282 6.400306 7.415367 6.889708 4.507896 8.689563 7.930925 8.999807 9.919696 4.425563 6.675952 7.667330 7.103756 5.477417 4.313948 6.771715 2.602950 8.655794 7.318828 10.411950 5.346085 6.302119 0.000000 9.168740 4.329278 2.599091 2.317395 5.889156 6.785845 8.061593 3.835570 9.806394 5.453981 5.225519 11.312984 2.675486 3.948759 1.632409 3.316813 1.039715 3.547113 8.014968 3.340444 10.257422 4.939097 5.771744 6.811478 7.113528 3.529354 9.345729 7.791812 8.908122 10.204638 5.102898 5.341870 6.583267 7.765232 3.781604 2.879973 6.585706 3.347376 8.271946 6.806497 11.214367 6.222108 4.786364 4.235269 0.000000 C9H15IN3O14P3 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 0 593.9337530000001 AuxInfo=1/0/N:26,28,29,22,23,24,30,25,27,1,20,21,19,6,7,12,9,10,11,16,17,18,14,15,5,8,13,2,4,3/E:(20,21)/CRV:2.3,3.3,7.3,9.3,16.1,17.1,19.1,22.1,24.1,28.4,29.4,30.4/rA:45IP4P4P4OOOOO1OO1O1OOO1OOO1NNNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s2s3;;s2;s2;;s3s4;s3;s3;s4;s4;s4;;s2;;s5;s6s22;s7s23;s5s19s24;s20s22;s9s19s21;s19;s1s28;s12s21s29;s22;s23;s24;s25;s26;s26;s6;s20;s7;s28;s21;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1449645 0.0567186 0.0449216 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= 24531 NPrTT= 122428 LenC2= 18901 LenP2D= 54885. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 355 RedAO= T EigKep= 1.49D-03 NBF= 355 NBsUse= 355 1.00D-06 EigRej= -1.00D+00 NBFU= 355 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2601.19080337022 -2599.27163659859 1.919166771623 -2601.28791127622 -2.016274677629 -2602.18066211057 -0.892750834349 -2602.41013914624 -0.229477035669 -2602.48141177372 -0.071272627477 -2602.49858110862 -0.017169334904 -2602.50299985117 -0.004418742548 -2602.50363913983 -0.000639288664 -2602.50370655997 -0.000067420133 -2602.50371353061 -0.000006970646 -2602.50371455056 -0.000001019948 -2602.50371483081 -0.000000280250 -2602.50371488810 -0.000000057293 -2602.50371489844 -0.000000010336 -2602.50371489948 -0.000000001044 -2602.50371489988 -0.000000000393 -2602.50371489992 -0.000000000043 -2602.50371490 18 2.584666953684e+03 -1.391129773077e+04 4.835329379423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 401551 IEndB= 401551 NGot= 939524096 MDV= 939265566 LenX= 939265566 LenY= 939139100 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. 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= 939523287 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 650000000 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.90D-14 1.00D-09 XBig12= 5.16D+02 9.31D+00. AX will form 138 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.90D-14 1.00D-09 XBig12= 2.56D+02 3.14D+00. 135 vectors produced by pass 2 Test12= 2.90D-14 1.00D-09 XBig12= 8.68D-01 1.21D-01. 135 vectors produced by pass 3 Test12= 2.90D-14 1.00D-09 XBig12= 1.03D-03 4.07D-03. 127 vectors produced by pass 4 Test12= 2.90D-14 1.00D-09 XBig12= 4.81D-07 5.80D-05. 28 vectors produced by pass 5 Test12= 2.90D-14 1.00D-09 XBig12= 6.05D-11 6.37D-07. 3 vectors produced by pass 6 Test12= 2.90D-14 1.00D-09 XBig12= 1.53D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 701 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.097 -22.839 300.050 13.892 14.909 178.502 511.416 -79.019 568.775 12.175 31.362 358.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9556.500S 2017-10-20T06:22:22.000+02:00 -76.59563 -76.57893 -76.56572 -18.85556 -18.85383 -18.85295 -18.85139 -18.84272 -18.82944 -18.81383 -18.81363 -18.80484 -18.80159 -18.79542 -18.78223 -18.76411 -18.75656 -14.08827 -14.06488 -14.06121 -10.06159 -10.03156 -10.01456 -10.00263 -9.99369 -9.98970 -9.98287 -9.98107 -9.96587 -6.56257 -6.54647 -6.53419 -4.77922 -4.77901 -4.77841 -4.76322 -4.76255 -4.76238 -4.75099 -4.75062 -4.74944 -1.05412 -1.03051 -1.01532 -1.00749 -0.99473 -0.99019 -0.97803 -0.97430 -0.96780 -0.96707 -0.95275 -0.94864 -0.93461 -0.93251 -0.91295 -0.87862 -0.86518 -0.75796 -0.74850 -0.72132 -0.68004 -0.66479 -0.65721 -0.63718 -0.63357 -0.61788 -0.60221 -0.57983 -0.57469 -0.55659 -0.54837 -0.54387 -0.53471 -0.53189 -0.52918 -0.51252 -0.49193 -0.48053 -0.47092 -0.46029 -0.45485 -0.44796 -0.44677 -0.44085 -0.43625 -0.42874 -0.42477 -0.41683 -0.40825 -0.40297 -0.39493 -0.39286 -0.38990 -0.38721 -0.38124 -0.37075 -0.36738 -0.36629 -0.36551 -0.35676 -0.35371 -0.34678 -0.34246 -0.34046 -0.34021 -0.33700 -0.33117 -0.33014 -0.32476 -0.31039 -0.30852 -0.30429 -0.29906 -0.29494 -0.29184 -0.29055 -0.27976 -0.27067 -0.26463 -0.25889 -0.25519 -0.25069 -0.23738 -0.23354 -0.22335 -0.20972 -0.14475 -0.10365 -0.09031 -0.07606 -0.07188 -0.05045 -0.04968 -0.03892 -0.03606 -0.02642 -0.01683 -0.00756 0.00919 0.01162 0.01905 0.02460 0.03054 0.03996 0.04125 0.04444 0.04744 0.05130 0.05968 0.06235 0.06442 0.06576 0.07297 0.07763 0.09192 0.09380 0.09665 0.10416 0.11185 0.11999 0.12981 0.13638 0.14181 0.14358 0.15366 0.16182 0.16720 0.17094 0.18167 0.18576 0.20208 0.20734 0.21832 0.22817 0.22923 0.24325 0.25291 0.26098 0.26880 0.27928 0.29254 0.29685 0.30358 0.30798 0.31538 0.31786 0.32189 0.32580 0.33490 0.33933 0.34585 0.35242 0.35945 0.36576 0.37060 0.37557 0.38174 0.38720 0.38915 0.39329 0.40185 0.41181 0.42159 0.42305 0.42781 0.44327 0.44892 0.46051 0.46499 0.46796 0.47224 0.48547 0.49399 0.50432 0.50615 0.51607 0.52157 0.52897 0.53770 0.55208 0.56338 0.56962 0.58009 0.58944 0.60189 0.60730 0.61144 0.61571 0.61867 0.62381 0.63096 0.64093 0.65082 0.65348 0.67089 0.67501 0.68346 0.69193 0.70047 0.71200 0.71336 0.72897 0.73780 0.74488 0.74869 0.75271 0.75457 0.76661 0.77514 0.77555 0.78005 0.79302 0.79795 0.80151 0.80769 0.81664 0.82887 0.83307 0.83606 0.84675 0.85567 0.85897 0.86014 0.87939 0.88923 0.89298 0.90924 0.91752 0.92186 0.94094 0.95430 0.96060 0.96863 0.97898 0.98869 0.99755 1.00961 1.01427 1.01784 1.02794 1.04168 1.04335 1.05047 1.07446 1.09760 1.11539 1.12128 1.12818 1.15418 1.19382 1.21617 1.22926 1.24779 1.26851 1.31519 1.32711 1.33829 1.37932 1.41925 1.44495 1.48437 1.50774 1.51782 1.54587 1.61403 1.65753 1.66204 1.69085 1.70628 1.74947 1.76364 1.83297 4.51485 4.53079 4.55370 4.58268 4.60122 4.61240 4.64998 4.65904 4.68137 6.01863 6.06640 6.19071 13.07638 22.29668 22.37399 22.41339 22.48424 22.51133 22.52728 22.60373 22.60966 22.69390 31.42825 31.44410 31.46649 41.32767 41.33309 41.34944 41.40072 41.42227 41.43547 41.45970 41.46693 41.48600 41.50946 41.51736 41.52752 41.54871 41.55609 166.34233 166.39914 166.53769 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 I P P P O O O O O O O O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H 0.164376 1.470681 1.518027 1.434479 -0.279411 -0.479597 -0.420152 -0.753808 -0.255299 -0.640377 -0.574548 -0.220629 -0.730699 -0.633523 -0.640612 -0.724851 -0.685170 -0.544533 -0.184378 -0.825678 -0.411146 0.015463 -0.190031 -0.150852 -0.027612 -0.421100 0.243462 0.015656 -0.488926 0.237302 0.248011 0.239858 0.278419 0.290554 0.256481 0.264895 0.369844 0.459228 0.372977 0.332776 0.366325 0.411423 0.424459 0.425481 0.442757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 I P P P O O O O O O O O O O O O O O N N N C C C C C C C C C 0.164376 1.470681 1.518027 1.434479 -0.279411 -0.109753 -0.047176 -0.753808 -0.255299 -0.228953 -0.574548 -0.220629 -0.730699 -0.209065 -0.640612 -0.299371 -0.242413 -0.544533 -0.184378 -0.366449 -0.044821 0.263474 0.049827 0.127566 0.262942 0.100276 0.243462 0.348432 -0.488926 0.237302 0.00000 -2.03346709e+00 6.25031737e-01 5.38127255e-01 3.03096774e+02 -2.28391986e+01 3.00049910e+02 1.38923615e+01 1.49089371e+01 1.78502323e+02 -8.3698 -7.2332 -3.4637 -0.0016 -0.0015 -0.0014 4.7260 14.6771 19.8629 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 -4.3501 14.5833 19.8012 28.3095 30.5394 39.9323 54.5182 55.9698 65.0609 66.4101 77.0322 86.4036 106.6344 124.3387 126.5586 153.2766 160.6626 164.4857 170.4190 178.4898 186.7851 192.4271 207.6512 208.7136 214.4655 226.2012 230.7609 241.3564 244.3280 262.0377 268.8935 269.1916 285.4685 303.7209 310.0153 319.4874 326.8200 330.7654 336.0659 341.0863 362.0011 377.4317 390.8893 397.6967 413.3873 416.9565 446.7097 467.5589 497.7870 512.4529 520.5040 547.3482 552.6039 559.8994 586.0236 617.7606 638.5234 671.0766 686.9755 690.8404 692.8578 712.4451 727.4428 730.9404 742.0497 771.6723 778.4853 784.1371 795.1631 814.0426 820.6904 832.5598 857.4395 894.1227 942.9500 945.3957 948.2654 976.6350 980.2834 992.4863 1024.1449 1034.8428 1038.6848 1047.4651 1052.0239 1070.3676 1073.0271 1087.4341 1111.0403 1116.9190 1135.1279 1163.7885 1200.2969 1222.6035 1242.6409 1249.4097 1262.3989 1264.9635 1280.0652 1305.5370 1315.3490 1323.7507 1337.2382 1360.1803 1364.8854 1370.7024 1379.0110 1381.9627 1425.7287 1446.8300 1462.8999 1591.6743 1636.5880 1660.8257 2739.0273 3004.5827 3007.9412 3019.5419 3035.1830 3061.8221 3071.2291 3134.3398 3303.4219 3488.7683 3522.8910 3574.8597 3592.7438 3601.9713 3614.6894 13.0502 10.8964 14.2931 9.6312 9.0768 9.5294 9.0829 11.4841 9.6849 8.1793 7.0207 8.5669 8.0498 3.8988 5.4089 3.0551 3.7925 9.4102 9.0478 5.1254 8.7220 4.4934 1.4568 5.6629 2.7355 6.4257 2.9097 5.2957 5.9869 4.7788 6.3019 5.0925 3.7939 5.9685 6.4110 6.8080 2.4411 2.9938 6.5891 3.1077 8.1857 6.8172 6.9362 5.0114 8.4980 9.0032 3.8809 4.5372 1.2751 4.5849 9.1343 4.6303 13.0737 6.2497 6.8630 5.4367 6.3056 13.8111 3.2400 3.1016 2.6305 8.8278 4.6039 4.0878 8.3679 4.5514 2.3166 3.2460 4.7152 2.2783 2.3684 2.9668 3.1659 3.7546 1.8817 2.0515 3.8345 4.6391 2.5439 3.3704 1.4374 2.9735 1.6310 3.3691 3.7211 2.2086 3.0235 4.6261 3.3896 3.5755 4.0259 1.3947 4.9606 1.4077 1.3247 1.3518 1.5854 1.2994 1.6126 2.6253 1.2423 1.3326 1.3378 1.4129 1.4940 1.9089 1.2759 1.3468 1.6129 1.1159 1.1703 5.8342 10.6699 6.3986 1.0744 1.0635 1.0843 1.0857 1.0854 1.0871 1.1042 1.0965 1.0814 1.0644 1.0769 1.0664 1.0665 1.0664 1.0673 0.0001 0.0014 0.0033 0.0045 0.0050 0.0090 0.0159 0.0212 0.0242 0.0213 0.0245 0.0377 0.0539 0.0355 0.0510 0.0423 0.0577 0.1500 0.1548 0.0962 0.1793 0.0980 0.0370 0.1453 0.0741 0.1937 0.0913 0.1818 0.2106 0.1933 0.2685 0.2174 0.1822 0.3244 0.3630 0.4094 0.1536 0.1930 0.4385 0.2130 0.6320 0.5722 0.6244 0.4670 0.8556 0.9222 0.4563 0.5844 0.1862 0.7094 1.4581 0.8173 2.3522 1.1543 1.3887 1.2224 1.5147 3.6646 0.9009 0.8722 0.7440 2.6400 1.4354 1.2868 2.7148 1.5968 0.8272 1.1759 1.7566 0.8895 0.9399 1.2116 1.3714 1.7685 0.9858 1.0803 2.0315 2.6070 1.4403 1.9560 0.8883 1.8762 1.0368 2.1779 2.4265 1.4908 2.0511 3.2231 2.4652 2.6280 3.0563 1.1130 4.2108 1.2397 1.2052 1.2433 1.4886 1.2250 1.5568 2.6364 1.2663 1.3759 1.4095 1.5401 1.6398 2.1131 1.4295 1.5155 1.9317 1.3763 1.4756 8.7085 16.8380 10.3988 4.7489 5.6566 5.7804 5.8326 5.8913 6.0047 6.1367 6.3469 6.9526 7.6333 7.8744 8.0295 8.1111 8.1514 8.2166 1.6936 2.6682 0.8003 0.8030 0.3408 1.8328 0.9027 0.3039 0.6818 1.3687 1.5125 0.1092 4.1889 35.2978 10.0710 11.7673 11.7038 6.0283 1.8125 5.8419 2.8469 17.2774 85.0776 7.3802 93.7335 8.2175 52.4686 8.0710 10.0391 8.7502 18.4829 7.8497 15.6152 8.2820 1.3248 10.8071 38.5494 48.5363 3.5418 125.5011 206.2564 118.5934 11.3421 4.9662 27.4791 7.7914 13.8681 19.8847 133.3618 24.1451 188.1750 11.3491 23.9702 49.2364 45.1355 1.2846 2.3221 118.4839 37.2162 30.3441 18.0611 1.8202 29.3659 222.1017 9.2000 328.5974 120.9479 311.8129 200.2658 610.6021 280.5820 170.5283 105.6182 21.8339 10.8267 130.4702 172.8610 16.4912 64.7455 32.0198 35.7850 56.9075 39.7173 83.1005 79.6432 118.0909 93.2622 62.3526 212.7950 24.2227 51.8729 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