Gaussian 09 GINC-KIMIK2022 CBGUSER 000250368 EM64L-G09RevD.01 10-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 209.10026099999993 0 1 AuxInfo=1/0/N:15,6,13,14,10,11,7,8,12,9,3,4,5,2,1/E:(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.4/rA:31P4O1NNNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3s6;s4s6;s5;s9;s9;;s10s12;s11s12;s12;s6;s6;s7;s7;s8;s8;s3;s4;s5;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3445.inp" -scrdir="/scratch/" chk=000250368.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 000250368 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 31 16 14 14 14 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 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 3 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 2 3 4 5 7 22 8 23 9 24 7 8 16 17 18 19 20 21 10 11 13 25 14 26 13 14 15 27 28 29 30 31 1.4839 1.7752 1.7586 1.746 1.4948 1.0376 1.4868 1.0356 1.4222 1.0313 1.5383 1.5396 1.1089 1.107 1.116 1.1158 1.1142 1.1181 1.4114 1.4104 1.3954 1.0858 1.3914 1.0971 1.4007 1.4062 1.4948 1.0888 1.09 1.0991 1.0969 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 7 1 1 8 1 1 9 7 7 7 8 8 16 3 3 3 6 6 18 4 4 4 6 6 20 5 5 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 12 29 29 30 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 7 22 22 8 23 23 9 24 24 8 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 10 11 11 13 25 25 14 26 26 14 15 15 12 27 27 12 28 28 29 30 31 30 31 31 114.8997 115.0971 116.4987 104.1709 100.2542 104.0294 112.0368 114.7412 110.0872 110.6399 115.9688 111.3066 124.8127 119.6319 115.5005 112.3212 109.6126 109.1264 110.1395 109.779 105.6392 111.2406 113.0062 107.4341 110.0193 108.9431 105.9559 113.5437 108.421 108.8135 109.836 110.7023 105.161 117.4119 122.926 119.6614 119.922 120.5806 119.4974 119.5353 121.4203 119.0384 118.9825 121.0414 119.976 120.7126 119.2457 120.0417 121.1835 119.1502 119.6661 111.1693 112.6681 111.1827 107.0967 107.3553 107.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 22 22 22 1 1 1 23 23 23 1 1 24 24 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 5 5 11 11 5 5 10 10 9 9 25 25 9 9 26 26 14 14 15 15 13 13 15 15 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 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120.6448 60.0471 -179.7282 -59.4997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7139 LenP2D= 23025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.26D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00152 0.00316 0.00424 0.00462 0.00579 0.00832 0.00929 0.01198 0.01528 0.01751 0.01965 0.01971 0.02040 0.02060 0.02106 0.02117 0.02142 0.02757 0.03120 0.04386 0.04717 0.05385 0.05853 0.06227 0.06926 0.07168 0.07199 0.07484 0.07894 0.08105 0.09055 0.09155 0.09750 0.11217 0.12148 0.12806 0.13375 0.15400 0.15891 0.15909 0.15992 0.15997 0.16001 0.16018 0.16059 0.16092 0.17178 0.19303 0.21938 0.22752 0.23087 0.24098 0.24307 0.24984 0.26006 0.27238 0.28437 0.29947 0.31467 0.31823 0.31961 0.32086 0.32198 0.32739 0.32865 0.33035 0.33446 0.33787 0.33828 0.33912 0.34138 0.34829 0.34980 0.35397 0.35825 0.40837 0.41340 0.41638 0.42620 0.43287 0.44246 0.44858 0.45451 0.47916 0.49347 0.55791 RFO step: Lambda=-3.69401072D-08. 1 2 3 0.00100755 0.00000133 0.00000000 0.00000038 0.00000025 0.00000025 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 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 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 3.02993 3.31296 3.30602 3.29763 2.80854 1.93632 2.80764 1.93593 2.69145 1.93360 2.91359 2.91469 2.08792 2.09154 2.10304 2.08882 2.08872 2.10277 2.68495 2.68725 2.66693 2.07493 2.66351 2.06726 2.67701 2.68203 2.87204 2.07323 2.07443 2.09193 2.08649 2.09094 2.04948 2.07664 1.95836 1.72116 1.83442 1.78638 2.12189 1.98438 2.01554 2.12504 1.98627 2.01936 2.27653 1.98247 2.02231 1.94837 1.90950 1.90139 1.90964 1.90133 1.89277 1.93104 1.95698 1.87399 1.91115 1.91462 1.87462 1.93090 1.87393 1.95626 1.91578 1.91162 1.87394 2.05719 2.15173 2.07426 2.10328 2.09073 2.08918 2.08742 2.08459 2.11115 2.04728 2.12095 2.11495 2.11912 2.07775 2.08631 2.13500 2.06802 2.08016 1.94569 1.94445 1.94620 1.87727 1.86731 1.87912 1.57791 -0.95647 -0.67542 3.07339 -2.51441 1.23440 -1.55999 0.99081 0.67508 -3.05730 2.55369 -1.17870 0.14104 -3.07021 -2.10552 0.96641 2.38717 -0.82408 0.93401 -1.20514 3.02295 -2.82482 1.31922 -0.73588 -0.93211 -3.02234 1.20703 2.81063 0.72039 -1.33343 3.06875 -0.07643 -0.00189 3.13611 -1.06235 1.10330 -3.12669 1.05394 -3.06359 -1.01040 3.12039 -0.99715 1.05605 1.06032 3.12523 -1.10463 -1.05589 1.00902 3.06234 -3.12238 -1.05747 0.99585 3.13808 -0.00256 -0.00009 -3.14072 -3.14135 -0.00577 -0.00339 3.13219 0.00413 -3.14005 -3.13842 0.00058 0.00302 -3.14144 -3.13247 0.00625 -0.00446 3.13973 3.13458 -0.00441 0.00089 -3.13781 -3.13816 0.00632 -2.03690 0.06042 2.16044 1.10205 -3.08382 -0.98380 0.00002 0.00004 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00010 -0.00006 0.00001 0.00005 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00015 0.00010 0.00004 0.00001 0.00033 -0.00033 -0.00016 -0.00005 -0.00008 0.00002 0.00007 0.00005 -0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00003 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2.91362 2.91448 2.08793 2.09153 2.10306 2.08878 2.08872 2.10277 2.68498 2.68724 2.66694 2.07494 2.66352 2.06723 2.67702 2.68203 2.87205 2.07323 2.07444 2.09195 2.08650 2.09093 2.04939 2.07654 1.95819 1.72123 1.83478 1.78639 2.12168 1.98426 2.01552 2.12539 1.98628 2.01931 2.27648 1.98265 2.02215 1.94845 1.90951 1.90148 1.90972 1.90109 1.89276 1.93085 1.95706 1.87388 1.91132 1.91465 1.87464 1.93090 1.87392 1.95622 1.91566 1.91158 1.87414 2.05712 2.15183 2.07423 2.10332 2.09071 2.08916 2.08741 2.08460 2.11116 2.04726 2.12098 2.11494 2.11910 2.07775 2.08633 2.13503 2.06801 2.08014 1.94569 1.94444 1.94622 1.87724 1.86731 1.87915 1.57793 -0.95586 -0.67527 3.07412 -2.51438 1.23502 -1.56055 0.99077 0.67439 -3.05747 2.55340 -1.17846 0.14284 -3.06885 -2.10375 0.96774 2.38875 -0.82294 0.93439 -1.20489 3.02319 -2.82506 1.31885 -0.73625 -0.93131 -3.02139 1.20775 2.81087 0.72079 -1.33326 3.06663 -0.07860 -0.00357 3.13438 -1.06295 1.10278 -3.12706 1.05349 -3.06396 -1.01062 3.11998 -0.99748 1.05587 1.06021 3.12503 -1.10467 -1.05610 1.00871 3.06219 -3.12248 -1.05767 0.99582 3.13782 -0.00274 -0.00031 -3.14086 -3.14117 -0.00574 -0.00324 3.13218 0.00424 -3.13994 -3.13839 0.00062 0.00306 3.14155 -3.13227 0.00622 -0.00440 3.13980 3.13459 -0.00440 0.00075 -3.13772 -3.13825 0.00647 -2.03572 0.06155 2.16161 1.10317 -3.08274 -0.98269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.005157 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.175099e-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 1 1 1 1 3 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 2 3 4 5 7 22 8 23 9 24 7 8 16 17 18 19 20 21 10 11 13 25 14 26 13 14 15 27 28 29 30 31 1.6034 1.7531 1.7495 1.745 1.4862 1.0247 1.4857 1.0245 1.4243 1.0232 1.5418 1.5424 1.1049 1.1068 1.1129 1.1054 1.1053 1.1127 1.4208 1.422 1.4113 1.098 1.4095 1.0939 1.4166 1.4193 1.5198 1.0971 1.0977 1.107 1.1041 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 7 1 1 8 1 1 9 7 7 7 8 8 16 3 3 3 6 6 18 4 4 4 6 6 20 5 5 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 12 29 29 30 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 7 22 22 8 23 23 9 24 24 8 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 10 11 11 13 25 25 14 26 26 14 15 15 12 27 27 12 28 28 29 30 31 30 31 31 117.4267 118.9828 112.2059 98.615 105.1042 102.352 121.5754 113.6966 115.4819 121.7558 113.8048 115.7007 130.4356 113.587 115.8696 111.6334 109.4064 108.9415 109.4145 108.938 108.4475 110.6406 112.1269 107.3716 109.5009 109.6997 107.4078 110.6322 107.3685 112.0852 109.7663 109.5278 107.3686 117.8683 123.285 118.8464 120.5091 119.7899 119.7009 119.6004 119.4385 120.9603 117.3005 121.5217 121.1776 121.4166 119.0466 119.5366 122.3263 118.4889 119.1846 111.4798 111.4088 111.5092 107.5595 106.989 107.6658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 22 22 22 1 1 1 23 23 23 1 1 24 24 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 5 5 11 11 5 5 10 10 9 9 25 25 9 9 26 26 14 14 15 15 13 13 15 15 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 7 22 7 22 7 22 8 23 8 23 8 23 9 24 9 24 9 24 6 18 19 6 18 19 6 20 21 6 20 21 10 11 10 11 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 13 25 13 25 14 26 14 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 29 30 31 29 30 90.4074 -54.8016 -38.6986 176.0924 -144.0651 70.726 -89.3806 56.7695 38.6793 -175.1706 146.3155 -67.5344 8.0809 -175.9102 -120.6374 55.3715 136.7748 -47.2163 53.5147 -69.0493 173.2022 -161.85 75.5859 -42.1626 -53.4058 -173.1673 69.1575 161.037 41.2755 -76.3997 175.8267 -4.3792 -0.1082 179.6859 -60.868 63.2146 -179.1462 60.3866 -175.5308 -57.8915 178.7851 -57.1323 60.507 60.7519 179.0624 -63.2908 -60.498 57.8125 175.4593 -178.8992 -60.5887 57.0581 179.7985 -0.1466 -0.005 -179.9501 -179.9863 -0.3307 -0.1941 179.4615 0.2365 -179.9118 -179.8184 0.0334 0.173 180.0087 -179.4773 0.3584 -0.2558 179.8932 179.5982 -0.2529 0.0512 -179.7833 -179.8032 0.3622 -116.7056 3.4616 123.7843 63.1427 -176.6901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.10026099999993 AuxInfo=1/0/N:15,6,13,14,10,11,7,8,12,9,3,4,5,2,1/E:(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.4/rA:31P4O1NNNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3s6;s4s6;s5;s9;s9;;s10s12;s11s12;s12;s6;s6;s7;s7;s8;s8;s3;s4;s5;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.483890 0.000000 1.775230 2.751648 0.000000 1.758579 2.740113 2.787940 0.000000 1.746014 2.749999 2.702509 2.762221 0.000000 3.106585 3.986277 2.503359 2.531739 4.392474 0.000000 2.716103 3.404150 1.494815 3.082976 4.037925 1.538260 0.000000 2.673289 3.372052 3.032283 1.486800 4.047389 1.539605 2.556480 0.000000 2.811821 3.267882 4.023082 3.752371 1.422168 5.709037 5.353700 5.146592 0.000000 4.077437 4.666912 5.040053 4.853886 2.421340 6.753110 6.438837 6.283974 1.411416 0.000000 3.196489 3.009221 4.684487 4.146947 2.488485 6.247554 5.865912 5.461204 1.410449 2.439627 0.000000 5.461706 5.436247 6.780172 6.248813 4.235759 8.437620 8.094593 7.673549 2.814864 2.430128 2.437064 0.000000 5.239525 5.574157 6.335506 5.991211 3.706686 8.043431 7.725798 7.449313 2.429801 1.395365 2.805512 1.400718 0.000000 4.586818 4.289854 6.053291 5.432582 3.743472 7.621765 7.253914 6.769611 2.420772 2.794890 1.391379 1.406156 2.418269 0.000000 6.918376 6.776573 8.258836 7.660647 5.730537 9.903255 9.564877 9.079631 4.309596 3.804063 3.799070 1.494812 2.521081 2.512400 0.000000 3.491383 4.648398 2.762637 2.798109 4.389244 1.108878 2.177372 2.185319 5.755695 6.614579 6.508861 8.516058 7.953538 7.860695 9.993196 0.000000 4.126327 4.819826 3.450957 3.473383 5.490341 1.107009 2.169704 2.179297 6.792062 7.856889 7.261835 9.496803 9.138843 8.631422 10.952073 1.765478 0.000000 3.025106 3.204059 2.187211 3.518810 4.573758 2.187936 1.115996 2.846598 5.749770 6.959477 6.013698 8.355627 8.160416 7.372316 9.782039 3.101692 2.497214 0.000000 3.683266 4.400308 2.116381 4.086734 4.778400 2.173887 1.115846 3.510710 6.132005 7.100608 6.758480 8.896218 8.424833 8.135908 10.373748 2.485606 2.481726 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74217 1.22743 0.95281 1.02834 1.00674 0.24449 1.82981 1.83086 1.83344 0.16558 0.16552 0.16497 0.56764 0.57415 0.59371 0.32352 0.27291 0.21207 1.13251 0.85917 0.95294 0.99842 1.17762 1.15993 1.06668 0.45041 0.42296 0.36703 1.15943 0.83093 0.82366 0.84574 0.91007 0.99881 1.12422 0.18916 0.32881 0.42269 1.15940 0.83092 0.82567 0.83771 0.97887 1.13182 0.93174 0.25699 0.39989 0.19979 1.15912 0.83122 0.79210 0.87649 0.94402 1.03699 1.13547 0.22954 0.38731 0.48818 1.17428 0.81426 0.72592 0.59438 0.90376 0.88170 0.88209 0.16428 0.08627 0.11338 1.17434 0.81428 0.72914 0.63463 0.78204 0.92372 0.91324 0.07112 0.19657 0.14666 1.17433 0.81428 0.72764 0.63744 0.76766 0.90053 0.95760 0.07868 0.11623 0.27657 1.17441 0.81409 0.76738 0.28244 0.81272 0.89201 0.86237 -0.11108 -0.05217 0.01881 1.17431 0.81410 0.74753 0.51818 0.92101 0.87659 0.84877 0.12442 0.19581 0.21318 1.17430 0.81408 0.74819 0.54266 0.94679 0.86284 0.83859 0.08363 0.15233 0.18647 1.17435 0.81408 0.75639 0.35112 0.90517 0.86399 0.83509 -0.14152 -0.06734 0.02845 1.17438 0.81404 0.75331 0.52670 0.92664 0.86704 0.83289 0.14990 0.17614 0.20926 1.17436 0.81400 0.75103 0.55121 0.92606 0.86902 0.83254 0.04759 0.20268 0.21092 1.17416 0.81430 0.72467 0.72010 0.88759 0.93074 0.92987 0.15587 0.24459 0.24187 0.51016 0.27362 0.51075 0.28610 0.51056 0.26511 0.51202 0.26030 0.51173 0.25031 0.50695 0.24784 0.49012 0.19510 0.49063 0.20373 0.48376 0.18128 0.52140 0.26017 0.50555 0.19785 0.52078 0.24717 0.51939 0.24815 0.51170 0.26034 0.51482 0.26467 0.51177 0.26052 -3.1149 -2.5109 -2.5508 4.7449 -76.0469 -97.3604 -97.2639 2.2577 3.5374 -0.2380 14.1768 -7.1366 -7.0402 2.2577 3.5374 -0.2380 -10.9369 -35.7452 0.1624 14.7386 0.0961 1.2461 4.4155 -18.0987 5.0642 23.0537 -5110.6278 -554.9583 -455.5296 12.2842 -79.7234 52.8997 -19.2126 -43.4180 -38.6025 -995.1403 -984.9416 -156.0834 -12.8384 -40.0320 19.8919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.10026099999993 AuxInfo=1/0/N:15,6,13,14,10,11,7,8,12,9,3,4,5,2,1/E:(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.4/rA:31P4O1NNNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3s6;s4s6;s5;s9;s9;;s10s12;s11s12;s12;s6;s6;s7;s7;s8;s8;s3;s4;s5;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.603371 0.000000 1.753141 2.869462 0.000000 1.749473 2.889604 2.655751 0.000000 1.745028 2.780431 2.777225 2.722482 0.000000 3.230889 4.408518 2.490279 2.490246 4.362255 0.000000 2.830363 3.787659 1.486213 2.996622 4.100315 1.541806 0.000000 2.829142 3.803931 2.998025 1.485736 4.064844 1.542385 2.551380 0.000000 2.880558 3.303990 3.959741 4.006957 1.424256 5.767733 5.376207 5.409699 0.000000 4.127859 4.719756 4.988993 5.028200 2.437016 6.680462 6.392554 6.421550 1.420813 0.000000 3.340780 3.042368 4.560287 4.669483 2.504738 6.522377 5.957999 6.039158 1.422032 2.447542 0.000000 5.620479 5.519701 6.659781 6.785103 4.294057 8.629325 8.122655 8.221676 2.871058 2.466322 2.477966 0.000000 5.333569 5.641140 6.241420 6.322998 3.739314 8.053034 7.684783 7.748213 2.458937 1.411281 2.823520 1.416614 0.000000 4.749517 4.343982 5.900519 6.039153 3.774511 7.918244 7.324650 7.432763 2.447205 2.803791 1.409466 1.419267 2.421863 0.000000 7.110939 6.887093 8.134258 8.281348 5.813811 10.145564 9.603727 9.723731 4.390841 3.864395 3.868707 1.519817 2.562792 2.560765 0.000000 3.512808 4.930692 2.739807 2.740892 4.215582 1.104880 2.174848 2.175460 5.628913 6.335338 6.587357 8.479828 7.739261 7.939243 9.994062 0.000000 4.266315 5.299207 3.438330 3.438201 5.467288 1.106797 2.170257 2.170717 6.869798 7.784503 7.587421 9.728126 9.159039 8.988752 11.242935 1.794348 0.000000 3.188086 3.691952 2.166405 3.417631 4.720617 2.182029 1.112882 2.821437 5.906638 7.060275 6.257224 8.562662 8.287909 7.616514 10.013385 3.092991 2.483756 0.000000 3.734810 4.712499 2.100385 3.990943 4.768953 2.178981 1.105358 3.505401 5.995466 6.885202 6.642405 8.668616 8.164123 7.956041 10.125262 2.494288 2.505164 1.787837 0.000000 3.732292 4.733896 3.991713 2.099893 4.715744 2.180305 3.505773 1.105305 6.045067 6.929445 6.764522 8.824395 8.263897 8.123314 10.316620 2.495431 2.507153 3.824658 4.337802 0.000000 3.188163 3.710537 3.420929 2.165360 4.689753 2.182777 2.822556 1.112738 5.939104 7.088234 6.338170 8.660699 8.349552 7.725007 10.133276 3.093576 2.484096 2.635953 3.825051 1.787229 0.000000 2.359518 3.129942 1.024656 3.605692 3.088324 3.402546 2.137544 4.006804 4.003298 4.986648 4.476478 6.462824 6.123155 5.711580 7.874976 3.601740 4.254740 2.635983 2.369862 5.013800 4.338291 0.000000 2.357315 3.169815 3.606144 1.024450 2.999300 3.402084 4.007256 2.139406 4.077946 5.045568 4.663504 6.676804 6.257083 5.951758 8.127646 3.597962 4.255332 4.340266 5.013360 2.368264 2.642451 4.500801 0.000000 2.349690 3.671495 2.959583 2.831476 1.023219 4.187994 4.143976 4.056495 2.084998 2.556946 3.387942 4.800662 3.964902 4.532164 6.296010 3.789529 5.281104 4.950303 4.691554 4.558421 4.875621 3.359166 3.157081 0.000000 4.387414 5.290065 5.038398 5.028994 2.649830 6.478608 6.345856 6.337891 2.185056 1.098005 3.445082 3.454478 2.175521 3.901759 4.737419 5.964565 7.558468 7.146921 6.752432 6.738246 7.140314 5.118875 5.093145 2.321177 0.000000 2.957984 2.190384 4.251153 4.361866 2.751643 6.179664 5.539200 5.622154 2.178999 3.438697 1.093945 3.468094 3.917438 2.183971 4.744202 6.425768 7.187751 5.658790 6.302478 6.424942 5.743851 4.195712 4.387775 3.757473 4.349454 0.000000 6.274434 6.696117 7.084301 7.155622 4.603907 8.810439 8.505777 8.562345 3.445294 2.167681 3.920537 2.177795 1.097106 3.422458 2.773113 8.390433 9.909111 9.182365 8.918038 9.008053 9.237303 6.962087 7.076821 4.643294 2.487986 5.014442 0.000000 5.374714 4.658438 6.546616 6.707897 4.659881 8.595282 7.922981 8.052138 3.433850 3.901469 2.160474 2.176875 3.420283 1.097741 2.762602 8.724685 9.632395 8.081106 8.581255 8.781916 8.213023 6.310886 6.593485 5.499174 4.999458 2.495998 4.336105 0.000000 7.490742 7.161452 8.375793 8.817146 6.304638 10.541518 9.850668 10.214068 4.901352 4.498426 4.242471 2.183443 3.277805 2.912142 1.107002 10.434615 11.624509 10.209359 10.308487 10.891717 10.572809 7.990039 8.755792 6.840288 5.391185 5.011241 3.511770 2.870198 0.000000 7.743965 7.699271 8.704037 8.819397 6.294455 10.645413 10.176203 10.270937 4.907257 4.079272 4.657241 2.180365 2.670381 3.476515 1.104125 10.387791 11.750935 10.677632 10.648493 10.800453 10.771824 8.462117 8.657461 6.622532 4.757639 5.622797 2.419609 3.831527 1.783831 0.000000 7.500997 7.123693 8.689031 8.586744 6.310186 10.610960 10.127238 10.043196 4.905493 4.531115 4.213549 2.183412 3.317950 2.868179 1.106478 10.522637 11.699252 10.466727 10.736095 10.599480 10.383713 8.500242 8.320349 6.859972 5.438655 4.963740 3.576623 2.786051 1.779195 1.784619 0.000000 1.6826744 0.2259533 0.2188803 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7078 LenP2D= 22733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.73D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -969.960171884037 -969.809788952443 0.150382931594 -970.193292798812 -0.383503846369 -970.380526724955 -0.187233926144 -970.447145188384 -0.066618463429 -970.449786385408 -0.002641197024 -970.450556442582 -0.000770057174 -970.450694087303 -0.000137644721 -970.450701480392 -0.000007393090 -970.450653157306 0.000048323086 -970.450650567345 0.000002589962 -970.450653929256 -0.000003361912 -970.450653899958 0.000000029298 -970.450653952614 -0.000000052656 -970.450653954894 -0.000000002281 -970.450653955268 -0.000000000374 -970.450653955268 0.000000000000 -970.450653955296 -0.000000000028 -970.450653955 18 9.668586902093e+02 -4.526837573876e+03 1.464630217751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22549397e+00 -9.87867345e-01 -1.00355566e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 15 8 7 7 7 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 -0.006496667 -0.074391227 -0.096787633 0.019483257 0.067359740 0.097077405 -0.005692857 0.000624432 0.002951200 -0.007810547 -0.005807961 -0.001203993 -0.000251391 -0.002326423 0.000871578 -0.005745781 -0.002433447 -0.002236348 -0.013819847 -0.011386549 0.000594387 -0.011224800 0.019817937 -0.005293324 -0.007248617 -0.006005172 -0.005702245 -0.003436043 0.000369849 0.000811220 -0.010810794 0.007708874 0.006578161 0.007178733 0.002089170 0.001075477 0.002527106 -0.003093756 -0.002060862 0.003819647 0.000623632 0.000084596 0.010291081 0.002222315 0.001128713 0.002549152 -0.000188895 0.000883236 -0.000052156 0.001481927 0.002442739 0.002777417 0.001152949 -0.001857820 0.003771585 0.004032229 -0.000854712 0.003058979 -0.002376410 0.003551596 0.002329165 -0.005911407 -0.003668559 0.005128021 0.003917124 -0.005782230 0.005386583 0.000329216 0.007094355 -0.003690943 0.007630459 0.005662636 -0.003786073 -0.005615548 -0.004637115 -0.000129064 -0.002909349 -0.002590696 0.004172217 -0.002376660 -0.002182286 0.001628405 0.003329892 0.002680956 0.002312749 0.000655986 0.004781390 0.001848203 -0.003473462 -0.002929347 0.001933278 0.004950536 -0.000482476 0.097077405 0.018406963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -970.473709181143 -970.474279246294 -0.000570065150 -970.474275402632 0.000003843661 -970.474281952343 -0.000006549711 -970.474380822906 -0.000098870563 -970.474378293177 0.000002529729 -970.474381523209 -0.000003230031 -970.474381488517 0.000000034691 -970.474381539888 -0.000000051371 -970.474381541090 -0.000000001202 -970.474381541275 -0.000000000185 -970.474381541313 -0.000000000038 -970.474381541 12 9.661933968933e+02 -4.488670813047e+03 1.446054954515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -76.485784 -18.717946 -14.015639 -14.006061 -14.004122 -9.944823 -9.944179 -9.941416 -9.910718 -9.895765 -9.893100 -9.891498 -9.887226 -9.881208 -9.880483 -6.455377 -4.671704 -4.671340 -4.671224 -0.893616 -0.831718 -0.829413 -0.806473 -0.754858 -0.710195 -0.677336 -0.659825 -0.615775 -0.612224 -0.576393 -0.543536 -0.520634 -0.514043 -0.483315 -0.466815 -0.447429 -0.429575 -0.427370 -0.409145 -0.402245 -0.388698 -0.385061 -0.369378 -0.359664 -0.358499 -0.344306 -0.340485 -0.328543 -0.325324 -0.317640 -0.309428 -0.301568 -0.284340 -0.259127 -0.237148 -0.230914 -0.210369 -0.206883 -0.195919 -0.169381 -0.023601 -0.011892 0.002806 0.030266 0.043492 0.059321 0.075921 0.085263 0.099913 0.106209 0.110205 0.112064 0.117430 0.118362 0.120785 0.141650 0.148599 0.155468 0.160282 0.164432 0.169708 0.173091 0.175440 0.191341 0.192778 0.201278 0.205324 0.221581 0.230974 0.236614 0.249195 0.259984 0.263986 0.273516 0.279148 0.301634 0.302644 0.313437 0.328240 0.330683 0.344155 0.348624 0.355024 0.357556 0.361106 0.371546 0.372500 0.380136 0.387978 0.404969 0.410348 0.413676 0.421410 0.430455 0.437034 0.441419 0.443782 0.457147 0.472414 0.495711 0.510765 0.518993 0.534361 0.535564 0.560535 0.634565 0.641385 0.646462 0.660961 0.673861 0.680926 0.691199 0.739628 0.751019 0.765861 0.785947 0.794798 0.811251 0.818568 0.859112 0.864287 0.895455 0.914963 0.917886 0.945828 0.946813 0.958751 0.964670 0.987124 0.997999 1.009157 1.034301 1.052284 1.072257 1.077536 1.091115 1.105309 1.106936 1.112126 1.117069 1.153672 1.197171 1.264696 1.299054 1.335638 1.365201 1.382841 1.388901 1.464122 1.467908 1.657179 4.657248 4.716369 4.817078 6.292224 22.303349 22.475588 22.558647 22.569379 22.592201 22.626357 22.639799 22.671265 22.720628 22.798717 31.449990 31.485355 31.523006 41.531762 166.660914 106.133604 29.118906 22.045911 22.047634 22.047673 15.960010 15.960021 15.957944 15.957471 15.956662 15.954995 15.955443 15.955077 15.954391 15.956355 15.608833 14.674646 14.674257 14.675302 2.180188 2.176201 2.043529 1.908468 1.549676 1.600171 1.587091 1.596034 1.555033 1.621936 1.761459 1.402697 1.506212 1.450132 1.435425 1.285286 1.201454 1.450498 1.585407 1.260170 1.363584 1.094490 1.380605 1.341595 0.921262 1.246882 1.974314 1.418994 1.153715 1.199459 1.426619 1.362150 1.514598 1.373274 1.284185 1.906014 1.877938 1.134882 1.987161 1.835081 1.547697 1.348356 1.610890 2.981955 1.860416 2.212403 1.590791 1.588324 1.087449 1.215393 1.454982 1.522404 1.106662 1.613137 1.300157 1.517154 1.360154 1.082372 1.235854 1.536457 1.166674 1.351685 1.409257 1.335387 1.369013 0.932661 1.012973 1.416788 1.573736 1.447130 1.620108 1.459224 1.452025 1.349508 1.254093 1.103444 1.380792 1.189989 1.432984 1.350978 2.308430 1.438424 1.862473 2.244877 1.306322 2.050995 1.445273 1.786071 2.369519 1.524434 1.834161 2.329476 1.781967 2.193856 2.351428 1.846761 1.953417 2.124482 2.565909 2.047707 2.698782 1.597516 2.203135 2.202195 2.247659 2.291482 2.389793 3.317919 2.525485 2.378089 1.998906 2.130094 2.438265 2.357486 2.395130 2.520964 2.510668 2.643731 2.354499 2.884562 2.908125 2.949976 2.981721 2.959918 2.985542 2.945939 3.094262 2.993124 2.877609 2.548836 2.873278 2.800826 2.870663 2.899453 2.654263 2.598714 2.773276 2.817951 2.662261 2.783726 2.955300 2.806569 2.629573 2.681709 2.669616 2.676187 3.735779 3.334600 2.908527 3.122357 3.726016 4.766702 11.473472 11.506483 11.493934 25.498444 57.410967 57.411607 57.411716 57.397830 57.408008 57.399876 57.376443 57.383554 57.396589 57.382026 80.073676 80.074394 80.073404 105.847834 431.487496 9.661933968933D+02 PT6038.900S 2018-02-10T15:17:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O N N N 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 1.263856 -0.587650 -0.633505 -0.552792 -0.880437 -0.340323 -0.385757 -0.450963 0.539021 -0.433895 -0.349888 0.480201 -0.430320 -0.379430 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74217 1.22744 0.95286 1.02845 1.01249 0.24643 1.82920 1.83077 1.83086 0.16572 0.16552 0.16537 0.55661 0.56929 0.57197 0.25209 0.28135 0.25929 1.13269 0.85909 0.96204 1.00008 1.18226 1.07588 1.06281 0.47572 0.42935 0.41979 1.15926 0.83118 0.81069 0.81087 0.91927 1.03431 1.12454 0.17614 0.40259 0.41473 1.15926 0.83118 0.81003 0.81161 0.92241 1.12095 1.03684 0.18264 0.42347 0.40289 1.15913 0.83121 0.79711 0.86501 0.94347 1.11302 1.05772 0.19951 0.46373 0.40130 1.17428 0.81426 0.72737 0.60140 0.91354 0.87525 0.87664 0.12424 0.09689 0.10016 1.17435 0.81431 0.73266 0.62516 0.75505 0.95265 0.90910 0.07109 0.20504 0.12705 1.17435 0.81431 0.73255 0.62533 0.75420 0.90955 0.95323 0.07025 0.12558 0.20634 1.17443 0.81413 0.76652 0.30177 0.80397 0.86624 0.88579 -0.09292 0.00503 -0.04054 1.17434 0.81413 0.74651 0.53465 0.91347 0.84781 0.86680 0.13283 0.20197 0.19456 1.17434 0.81409 0.74891 0.55195 0.93321 0.84140 0.85587 0.09033 0.19650 0.16832 1.17440 0.81411 0.75480 0.38060 0.89300 0.83400 0.85318 -0.13080 0.01770 -0.04528 1.17441 0.81407 0.75290 0.53869 0.91565 0.83416 0.85704 0.13465 0.20850 0.17830 1.17440 0.81404 0.75089 0.56199 0.91693 0.83272 0.85858 0.04990 0.19960 0.19960 1.17420 0.81433 0.72338 0.72883 0.87474 0.92620 0.92651 0.15493 0.24355 0.24537 0.51043 0.26301 0.51106 0.29484 0.51320 0.27081 0.51485 0.25743 0.51487 0.25756 0.51319 0.27032 0.49189 0.17664 0.49132 0.17523 0.48930 0.17781 0.51597 0.27242 0.50475 0.18454 0.51717 0.25798 0.51621 0.25908 0.50843 0.26412 0.51171 0.26929 0.50875 0.26483 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 P O N N N 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 1.312117 -0.599705 -0.683567 -0.701273 -0.831206 -0.304041 -0.366472 -0.365690 0.515595 -0.427076 -0.374918 0.454300 -0.408384 -0.358656 -0.812051 0.226560 0.194106 0.215991 0.227727 0.227575 0.216490 0.331469 0.333449 0.332896 0.211612 0.310718 0.224846 0.224707 0.227456 0.219004 0.226421 0.00000 -1.31160821e+00 -8.49281227e-01 -9.27984291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3338 -2.1587 -2.3587 4.6192 -75.5820 -98.8729 -95.7840 1.1062 4.0575 -4.8143 14.4976 -8.7932 -5.7044 1.1062 4.0575 -4.8143 -14.3364 -57.1482 14.3456 6.8137 -16.0357 6.3977 8.9322 -25.6803 -6.1669 28.3470 -5337.7484 -526.1624 -537.5939 68.1914 -96.0421 100.1126 -64.5195 -114.3555 -49.6011 -1042.4716 -1039.9217 -154.8091 -16.4078 -29.0060 26.5208 0 -970.4743815 8.052E-9 1.824E-5 10.7786142,-6.5375495,-4.2410647,0.8224601,3.016617,-3.5792844 C01 [X(C10H16N3O1P1)] -1.3116082 -0.8492812 -0.9279843 @ 0.000005029 0.000008011 -0.000096236 0.000004000 0.000018811 0.000016758 -0.000004356 -0.000035842 0.000014289 0.000028562 0.000007721 0.000057388 -0.000018887 -0.000042337 0.000013512 0.000027825 0.000010567 -0.000011991 -0.000043173 0.000010276 0.000018967 -0.000047052 -0.000006849 -0.000015858 -0.000023496 0.000040278 0.000000076 0.000006716 -0.000012108 0.000009567 -0.000001611 0.000005811 -0.000004274 0.000012053 0.000002189 -0.000010356 0.000000164 -0.000006479 0.000002077 -0.000000645 0.000000239 -0.000005790 0.000000642 0.000013297 -0.000003811 -0.000001020 -0.000006720 0.000005549 0.000001540 0.000011020 -0.000001063 0.000003637 0.000002062 0.000014588 0.000013869 0.000013419 0.000010367 0.000000089 -0.000021814 -0.000004349 0.000003642 -0.000011661 0.000008224 0.000012538 -0.000002143 0.000012539 -0.000016501 -0.000018128 -0.000000197 0.000022239 0.000019297 0.000001243 -0.000003698 -0.000009047 -0.000001608 0.000009549 -0.000000372 -0.000006653 -0.000001317 -0.000005879 -0.000002287 0.000004287 0.000011104 -0.000006677 0.000004530 -0.000000831 -0.000001696 0.000001618 0.000001285 -0.000008949 -0.000000774 0.000004823 -0.000003351 209.10026099999993 AuxInfo=1/0/N:15,6,13,14,10,11,7,8,12,9,3,4,5,2,1/E:(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.4/rA:31P4O1NNNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3s6;s4s6;s5;s9;s9;;s10s12;s11s12;s12;s6;s6;s7;s7;s8;s8;s3;s4;s5;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000250368 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H16N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.10026099999993 0 1 AuxInfo=1/0/N:15,6,13,14,10,11,7,8,12,9,3,4,5,2,1/E:(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.4/rA:31P4O1NNNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3s6;s4s6;s5;s9;s9;;s10s12;s11s12;s12;s6;s6;s7;s7;s8;s8;s3;s4;s5;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23891.inp" -scrdir="/scratch/" chk=000250368-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 000250368 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 31 16 14 14 14 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 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000059 0.066896 0.030786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.486817e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.9480958650 190 436 190 60 60 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 31 31 31 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 0 209.10026099999993 AuxInfo=1/0/N:15,6,13,14,10,11,7,8,12,9,3,4,5,2,1/E:(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.4/rA:31P4O1NNNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3s6;s4s6;s5;s9;s9;;s10s12;s11s12;s12;s6;s6;s7;s7;s8;s8;s3;s4;s5;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.603371 0.000000 1.753141 2.869461 0.000000 1.749472 2.889605 2.655750 0.000000 1.745028 2.780431 2.777224 2.722481 0.000000 3.230889 4.408518 2.490279 2.490245 4.362255 0.000000 2.830363 3.787659 1.486213 2.996622 4.100314 1.541806 0.000000 2.829142 3.803931 2.998025 1.485737 4.064844 1.542385 2.551381 0.000000 2.880558 3.303990 3.959740 4.006957 1.424256 5.767733 5.376207 5.409699 0.000000 4.127859 4.719756 4.988993 5.028200 2.437016 6.680462 6.392554 6.421551 1.420813 0.000000 3.340780 3.042368 4.560286 4.669483 2.504737 6.522377 5.957998 6.039158 1.422032 2.447542 0.000000 5.620479 5.519702 6.659781 6.785103 4.294058 8.629326 8.122655 8.221677 2.871059 2.466322 2.477966 0.000000 5.333569 5.641140 6.241420 6.322998 3.739315 8.053035 7.684783 7.748214 2.458938 1.411280 2.823520 1.416614 0.000000 4.749518 4.343983 5.900518 6.039154 3.774511 7.918244 7.324650 7.432764 2.447206 2.803791 1.409467 1.419267 2.421863 0.000000 7.110939 6.887093 8.134257 8.281348 5.813811 10.145564 9.603727 9.723731 4.390841 3.864394 3.868707 1.519816 2.562792 2.560764 0.000000 3.512808 4.930692 2.739806 2.740892 4.215581 1.104880 2.174847 2.175461 5.628912 6.335338 6.587356 8.479828 7.739261 7.939243 9.994062 0.000000 4.266315 5.299207 3.438330 3.438201 5.467288 1.106797 2.170257 2.170718 6.869798 7.784503 7.587420 9.728127 9.159040 8.988752 11.242935 1.794348 0.000000 3.188086 3.691952 2.166405 3.417631 4.720616 2.182029 1.112882 2.821438 5.906637 7.060275 6.257223 8.562662 8.287909 7.616514 10.013384 3.092991 2.483757 0.000000 3.734811 4.712500 2.100386 3.990943 4.768953 2.178981 1.105359 3.505401 5.995466 6.885203 6.642406 8.668616 8.164123 7.956042 10.125263 2.494288 2.505163 1.787837 0.000000 3.732292 4.733896 3.991713 2.099893 4.715744 2.180305 3.505773 1.105305 6.045066 6.929445 6.764521 8.824395 8.263897 8.123314 10.316619 2.495431 2.507153 3.824659 4.337802 0.000000 3.188162 3.710536 3.420929 2.165360 4.689752 2.182777 2.822555 1.112738 5.939103 7.088234 6.338169 8.660699 8.349551 7.725007 10.133276 3.093576 2.484096 2.635953 3.825051 1.787229 0.000000 2.359518 3.129943 1.024657 3.605692 3.088324 3.402546 2.137544 4.006805 4.003298 4.986649 4.476478 6.462825 6.123155 5.711580 7.874976 3.601739 4.254740 2.635982 2.369863 5.013800 4.338290 0.000000 2.357315 3.169815 3.606144 1.024451 2.999300 3.402084 4.007256 2.139406 4.077946 5.045569 4.663504 6.676805 6.257084 5.951758 8.127647 3.597962 4.255331 4.340266 5.013360 2.368264 2.642450 4.500801 0.000000 2.349690 3.671495 2.959583 2.831476 1.023219 4.187994 4.143976 4.056496 2.084998 2.556946 3.387942 4.800662 3.964901 4.532164 6.296009 3.789529 5.281104 4.950303 4.691554 4.558421 4.875621 3.359167 3.157082 0.000000 4.387414 5.290065 5.038398 5.028994 2.649831 6.478609 6.345856 6.337891 2.185056 1.098005 3.445082 3.454477 2.175520 3.901759 4.737418 5.964566 7.558468 7.146921 6.752432 6.738247 7.140315 5.118876 5.093146 2.321178 0.000000 2.957983 2.190384 4.251152 4.361866 2.751643 6.179664 5.539199 5.622154 2.178999 3.438697 1.093945 3.468094 3.917439 2.183972 4.744202 6.425768 7.187750 5.658789 6.302478 6.424942 5.743851 4.195712 4.387775 3.757473 4.349454 0.000000 6.274435 6.696117 7.084301 7.155622 4.603907 8.810440 8.505777 8.562346 3.445295 2.167682 3.920537 2.177796 1.097106 3.422458 2.773112 8.390433 9.909111 9.182365 8.918039 9.008053 9.237303 6.962088 7.076822 4.643295 2.487986 5.014443 0.000000 5.374714 4.658438 6.546615 6.707897 4.659881 8.595282 7.922980 8.052138 3.433851 3.901468 2.160475 2.176875 3.420284 1.097741 2.762602 8.724684 9.632395 8.081105 8.581255 8.781916 8.213022 6.310886 6.593485 5.499174 4.999458 2.495998 4.336106 0.000000 7.490742 7.161451 8.375792 8.817146 6.304638 10.541518 9.850668 10.214068 4.901352 4.498425 4.242471 2.183443 3.277805 2.912141 1.107003 10.434615 11.624509 10.209359 10.308488 10.891716 10.572809 7.990039 8.755792 6.840288 5.391185 5.011241 3.511770 2.870197 0.000000 7.743965 7.699271 8.704037 8.819397 6.294455 10.645413 10.176202 10.270938 4.907257 4.079271 4.657241 2.180365 2.670381 3.476514 1.104124 10.387791 11.750935 10.677632 10.648494 10.800452 10.771824 8.462117 8.657462 6.622532 4.757638 5.622797 2.419608 3.831527 1.783831 0.000000 7.500997 7.123693 8.689031 8.586744 6.310187 10.610960 10.127238 10.043196 4.905493 4.531115 4.213549 2.183412 3.317950 2.868179 1.106479 10.522637 11.699253 10.466726 10.736096 10.599479 10.383712 8.500243 8.320349 6.859972 5.438655 4.963740 3.576623 2.786051 1.779195 1.784619 0.000000 C10H16N3OP 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 0 209.10026099999993 AuxInfo=1/0/N:15,6,13,14,10,11,7,8,12,9,3,4,5,2,1/E:(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.4/rA:31P4O1NNNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3s6;s4s6;s5;s9;s9;;s10s12;s11s12;s12;s6;s6;s7;s7;s8;s8;s3;s4;s5;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6826746 0.2259533 0.2188803 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= 8001 NPrTT= 39702 LenC2= 7078 LenP2D= 22733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.73D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -969.983018479931 -969.676395380192 0.306623099739 -970.142851973273 -0.466456593081 -970.387124823193 -0.244272849920 -970.457349067513 -0.070224244320 -970.472180129631 -0.014831062118 -970.473938887663 -0.001758758032 -970.474244424228 -0.000305536566 -970.474256942146 -0.000012517918 -970.474363814205 -0.000106872058 -970.474348882244 0.000014931960 -970.474364768810 -0.000015886566 -970.474365457240 -0.000000688430 -970.474365546152 -0.000000088911 -970.474365551495 -0.000000005343 -970.474365551793 -0.000000000298 -970.474365551811 -0.000000000018 -970.474365551824 -0.000000000013 -970.474365552 18 9.661934760485e+02 -4.488670660533e+03 1.446054723068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122639. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.13D-15 1.04D-09 XBig12= 3.40D+02 1.21D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 8.54D+01 2.16D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 2.71D-01 8.74D-02. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 1.20D-04 1.06D-03. 60 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 2.44D-08 1.56D-05. 5 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 2.36D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 8.60D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 439 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.310 5.954 135.843 1.228 -0.331 100.136 345.333 16.479 291.680 3.254 -3.416 158.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1456.700S 2018-02-10T15:24:07.000+01:00 -76.48580 -18.71799 -14.01564 -14.00605 -14.00411 -9.94482 -9.94418 -9.94141 -9.91072 -9.89577 -9.89310 -9.89150 -9.88722 -9.88120 -9.88048 -6.45539 -4.67172 -4.67135 -4.67124 -0.89362 -0.83172 -0.82942 -0.80648 -0.75485 -0.71019 -0.67733 -0.65982 -0.61578 -0.61222 -0.57639 -0.54353 -0.52063 -0.51404 -0.48331 -0.46682 -0.44743 -0.42958 -0.42737 -0.40914 -0.40224 -0.38870 -0.38506 -0.36938 -0.35966 -0.35850 -0.34432 -0.34048 -0.32854 -0.32532 -0.31765 -0.30943 -0.30157 -0.28434 -0.25913 -0.23717 -0.23092 -0.21036 -0.20690 -0.19593 -0.16938 -0.02359 -0.01189 0.00278 0.03026 0.04347 0.05931 0.07592 0.08526 0.09990 0.10619 0.11020 0.11207 0.11743 0.11835 0.12078 0.14164 0.14860 0.15543 0.16028 0.16443 0.16972 0.17309 0.17544 0.19134 0.19278 0.20128 0.20533 0.22158 0.23097 0.23661 0.24920 0.25998 0.26398 0.27352 0.27915 0.30160 0.30265 0.31345 0.32824 0.33068 0.34414 0.34870 0.35502 0.35751 0.36108 0.37154 0.37252 0.38013 0.38797 0.40496 0.41037 0.41369 0.42142 0.43047 0.43702 0.44141 0.44380 0.45714 0.47243 0.49569 0.51073 0.51901 0.53429 0.53551 0.56054 0.63455 0.64137 0.64644 0.66097 0.67384 0.68093 0.69125 0.73959 0.75103 0.76582 0.78598 0.79478 0.81125 0.81857 0.85912 0.86425 0.89545 0.91495 0.91787 0.94581 0.94680 0.95875 0.96468 0.98706 0.99800 1.00915 1.03431 1.05227 1.07228 1.07756 1.09111 1.10528 1.10693 1.11214 1.11707 1.15368 1.19716 1.26469 1.29906 1.33564 1.36520 1.38282 1.38891 1.46410 1.46788 1.65709 4.65722 4.71637 4.81705 6.29221 22.30335 22.47559 22.55865 22.56938 22.59220 22.62636 22.63980 22.67127 22.72063 22.79872 31.45000 31.48537 31.52300 41.53172 166.66090 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 P O N N N 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 1.311848 -0.599411 -0.683529 -0.701413 -0.831087 -0.303822 -0.366592 -0.365614 0.515540 -0.427053 -0.374853 0.454268 -0.408411 -0.358666 -0.812049 0.226462 0.194075 0.215995 0.227724 0.227554 0.216450 0.331449 0.333438 0.332899 0.211624 0.310717 0.224854 0.224714 0.227459 0.219013 0.226420 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 P O N N N C C C C C C C C C C 1.311848 -0.599411 -0.352080 -0.367975 -0.498189 0.116715 0.077128 0.078390 0.515540 -0.215430 -0.064136 0.454268 -0.183557 -0.133952 -0.139157 0.00000 -1.33112544e+00 -1.22987671e+00 1.37711979e-01 2.32309724e+02 5.95421423e+00 1.35842694e+02 1.22820544e+00 -3.30544642e-01 1.00136279e+02 -8.5663 0.0012 0.0018 0.0024 5.7421 8.9978 13.1808 29.6559 47.3174 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0538 29.4224 47.1435 54.1677 107.6347 135.1062 142.6943 153.4662 204.4284 248.6176 294.0018 299.4038 319.2114 343.1835 355.2091 364.1402 408.7129 444.6829 450.2871 469.4996 508.9688 526.1925 586.6293 594.7704 634.4852 692.1354 718.3565 725.2277 789.7065 797.6730 814.9253 840.8713 852.5257 888.8488 889.5231 935.8788 953.0902 978.5595 986.5606 986.9879 1007.7683 1017.3117 1046.6114 1103.7731 1108.3339 1124.9387 1129.3202 1193.8161 1197.0921 1203.9132 1223.1231 1253.4367 1268.6291 1310.5164 1331.3535 1333.4870 1343.3176 1344.3464 1396.6075 1399.1259 1403.7258 1423.0996 1441.8164 1444.8709 1470.9639 1475.6951 1480.4655 1489.4698 1511.2317 1586.8395 1630.5793 2931.9496 2936.3088 2970.8532 3001.4241 3036.6186 3041.3858 3047.1856 3073.2883 3077.1950 3104.8421 3116.8360 3132.4040 3157.9448 3522.9917 3526.8421 3535.2394 4.3735 1.0453 3.8254 3.7759 3.5413 3.3123 4.8865 2.3572 6.1839 5.8250 2.2147 3.5592 2.8143 2.5411 2.1968 3.0207 2.9752 4.3038 4.7103 1.5112 2.3488 3.3186 1.3459 2.9086 6.4438 3.4412 2.9446 4.6335 4.0062 5.5969 1.4898 2.5385 1.2955 3.8380 1.5106 1.3547 2.5450 2.3159 1.3860 1.3550 3.2131 8.5997 1.5239 1.9184 3.1299 3.2775 1.3161 1.1385 1.1203 1.1558 2.3415 2.3719 1.1947 1.4972 1.1652 1.3275 1.9170 1.5302 1.3017 1.4102 2.7543 1.3274 1.7140 1.1333 1.0462 1.0766 1.1422 1.0791 2.7716 5.5252 6.3010 1.0690 1.0684 1.0371 1.0617 1.0937 1.0929 1.0976 1.1032 1.0985 1.0870 1.0900 1.0962 1.0955 1.0756 1.0757 1.0751 0.0001 0.0005 0.0050 0.0065 0.0242 0.0356 0.0586 0.0327 0.1523 0.2121 0.1128 0.1880 0.1690 0.1763 0.1633 0.2360 0.2928 0.5014 0.5627 0.1963 0.3585 0.5414 0.2729 0.6062 1.5284 0.9713 0.8953 1.4358 1.4720 2.0982 0.5829 1.0575 0.5547 1.7865 0.7042 0.6991 1.3621 1.3066 0.7948 0.7777 1.9226 5.2437 0.9835 1.3770 2.2653 2.4437 0.9890 0.9560 0.9459 0.9870 2.0639 2.1956 1.1329 1.5150 1.2169 1.3908 2.0381 1.6294 1.4959 1.6264 3.1976 1.5839 2.0994 1.3940 1.3337 1.3814 1.4750 1.4106 3.7294 8.1972 9.8706 5.4144 5.4275 5.3931 5.6352 5.9418 5.9564 6.0048 6.1394 6.1284 6.1741 6.2391 6.3374 6.4371 7.8656 7.8836 7.9164 0.4115 0.4351 0.1547 3.5648 3.5602 4.9430 9.5092 3.2157 4.0486 2.7913 9.0209 21.8813 1.9980 5.2889 1.0676 0.9531 0.0318 21.3252 4.8807 215.6340 49.2858 0.8746 98.7544 62.4024 16.6516 29.5198 0.7597 35.5234 80.4486 43.1387 70.2407 29.1726 27.1717 156.3266 23.1132 3.7782 51.4268 6.6529 2.7982 6.0716 16.5887 100.0626 10.4110 4.7565 204.1611 3.2390 19.7097 0.0798 3.2242 0.6106 2.0046 93.1280 1.5133 89.0265 15.9560 199.6529 20.6373 8.3596 0.0707 5.8140 23.5736 34.7169 48.9751 8.7567 11.8924 6.1844 14.4285 3.6077 252.8281 3.2207 74.4557 34.6923 136.6690 58.6706 25.0463 37.5298 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