Gaussian 09 GINC-KIMIK2121 CBGUSER 000116041 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.1912999999999 0 1 AuxInfo=1/0/N:19,17,18,13,14,11,12,15,16,4,5,6,7,8,10,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.2/rA:38NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s9;s9;s10;s10;s3s11;s3s12;s13;s14;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25178.inp" -scrdir="/scratch/" chk=000116041.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000116041 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 4 5 8 6 7 9 15 16 6 20 21 7 22 23 24 25 26 27 10 28 29 11 12 13 14 15 30 16 31 17 32 18 33 34 35 19 36 19 37 38 1.4679 1.4682 1.4625 1.4662 1.4683 1.3994 1.3519 1.352 1.5307 1.0923 1.0983 1.5304 1.0985 1.0968 1.0973 1.0977 1.0976 1.0961 1.5036 1.0981 1.0988 1.4044 1.4045 1.3889 1.3888 1.3855 1.0851 1.3855 1.0857 1.395 1.0865 1.3949 1.0865 1.0851 1.0851 1.3948 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 7 15 1 1 1 6 6 20 1 1 1 7 7 22 2 2 2 4 4 24 2 2 2 5 5 26 1 1 1 10 10 28 2 2 11 8 8 13 9 9 15 9 9 16 10 10 17 10 10 18 3 3 11 3 3 12 13 13 19 14 14 19 17 17 18 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 7 9 9 16 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 10 28 29 28 29 29 11 12 12 13 14 14 15 30 30 16 31 31 17 32 32 18 33 33 11 34 34 12 35 35 19 36 36 19 37 37 18 38 38 109.8851 110.544 110.5209 115.6324 119.7299 118.0312 116.366 111.0729 112.5132 111.1397 103.8186 109.6007 108.4141 111.017 110.6953 110.0076 109.5033 108.1761 107.3368 110.5479 110.612 109.775 108.1297 109.7446 107.9773 110.5329 109.1758 111.6503 110.1442 108.1159 107.1605 110.5186 110.0728 111.6812 108.7487 109.8104 105.8708 121.1022 121.0997 117.798 119.5726 119.5761 120.8513 118.8781 122.0552 119.0626 118.875 121.305 119.8159 119.576 121.062 119.362 119.5766 121.3798 119.0333 124.0426 115.1555 120.8017 124.0403 115.168 120.7915 119.994 120.0075 119.9986 120.0019 120.0046 119.9929 120.0002 120.0019 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 16 16 15 15 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 28 28 29 29 2 2 12 12 2 2 11 11 8 8 14 14 8 8 13 13 9 9 30 30 9 9 31 31 10 10 32 32 10 10 33 33 13 13 36 36 14 14 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 15 15 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 20 21 6 20 21 7 22 23 7 22 23 10 28 29 10 28 29 4 24 25 4 24 25 5 26 27 5 26 27 11 12 11 12 11 34 12 35 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 13 14 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 18 33 18 33 3 34 3 34 3 35 3 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 -60.0206 -175.9201 62.285 177.7274 61.828 -59.9669 60.0474 -61.7871 179.752 -177.6869 60.4786 -57.9823 -60.0 179.8583 62.5616 178.1215 57.9798 -59.3169 -49.594 -169.3311 71.6147 159.4471 39.71 -79.3442 49.6443 -71.6612 170.0359 -158.882 79.8125 -38.4904 29.9991 -150.0298 -120.2765 59.6946 -0.0142 179.8094 0.0092 179.8305 53.778 174.9981 -67.4487 174.9324 -63.8474 53.7058 -69.4161 51.8041 169.3573 -53.8213 66.9088 -176.3043 68.7065 -170.5635 -53.7766 -174.613 -53.883 62.9039 -90.0192 90.0018 30.9134 -149.0656 146.3322 -33.6468 179.972 0.7186 -0.0001 -179.2534 -179.9765 0.766 -0.0045 -179.262 -179.9714 0.1352 0.0073 -179.8861 179.9839 1.1613 0.0052 -178.8174 0.0099 -179.8042 179.286 -0.5282 -0.0002 -179.8119 179.2686 -0.5431 -0.0162 -179.9894 179.8791 -0.0941 -0.0088 -179.746 178.8415 -0.8957 0.0126 179.9451 179.9858 -0.0817 0.0 -179.9325 179.7372 -0.1953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10105 LenP2D= 32644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.83D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00155 0.00581 0.00695 0.00877 0.01106 0.01321 0.01672 0.02026 0.02078 0.02126 0.02155 0.02157 0.02159 0.02164 0.02174 0.02194 0.02199 0.02219 0.02234 0.02255 0.02281 0.02313 0.02376 0.02743 0.02958 0.04298 0.04587 0.04767 0.05162 0.05456 0.05736 0.06117 0.06144 0.06598 0.08118 0.09006 0.09062 0.09129 0.09282 0.09339 0.10080 0.10142 0.12566 0.13402 0.14893 0.15807 0.15830 0.15971 0.16001 0.16001 0.16007 0.16013 0.16044 0.16093 0.16935 0.18146 0.21126 0.21977 0.21996 0.22018 0.22254 0.22897 0.23277 0.23480 0.24272 0.25083 0.28058 0.29263 0.31926 0.33117 0.33246 0.33594 0.33829 0.33868 0.33913 0.33929 0.33981 0.34007 0.34074 0.34176 0.34622 0.35167 0.35198 0.35261 0.35273 0.35279 0.35295 0.35358 0.35395 0.35427 0.35482 0.36267 0.38647 0.41710 0.42333 0.42421 0.42854 0.44743 0.45798 0.46508 0.46693 0.47369 0.47614 0.49081 0.52589 0.53444 0.56361 RFO step: Lambda=-2.80224396D-08. 1 2 0.00107851 0.00000057 0.00000063 0.00000055 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 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 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 2.79651 2.79437 2.80353 2.79803 2.79900 2.65212 2.58501 2.58673 2.90526 2.08643 2.11713 2.90660 2.11721 2.09008 2.08182 2.10223 2.10220 2.08000 2.88341 2.09567 2.11643 2.70809 2.70805 2.68021 2.67639 2.66049 2.06410 2.65892 2.06445 2.66815 2.07063 2.67300 2.07406 2.07274 2.07267 2.67501 2.07144 2.67115 2.07104 2.07086 1.90644 1.97065 1.97072 1.98527 2.10333 2.10760 2.00535 1.93555 1.90330 1.93727 1.89795 1.90435 1.88431 1.92821 1.94737 1.90424 1.90272 1.89544 1.88466 1.94954 1.90988 1.92786 1.87995 1.90617 1.88886 1.95158 1.91981 1.91738 1.90075 1.88659 1.88626 1.96916 1.86443 1.95395 1.90637 1.90693 1.85883 2.13450 2.13669 2.01181 2.10133 2.10604 2.07528 2.09491 2.12831 2.05989 2.09517 2.12983 2.05816 2.10386 2.06834 2.11089 2.10642 2.08673 2.09003 2.17939 2.01815 2.08560 2.17943 2.01791 2.08584 2.09854 2.09187 2.09278 2.09556 2.09233 2.09528 2.08667 2.09862 2.09789 -1.05678 3.13689 1.06314 3.01821 0.92870 -1.14505 1.05907 -1.06061 -3.14158 -3.01597 1.14754 -0.93343 -1.19773 2.99045 0.96200 2.91196 0.81696 -1.21149 -0.85231 -2.93244 1.27300 2.72211 0.64198 -1.43576 0.85967 -1.25455 2.95437 -2.71592 1.45305 -0.62121 -0.14298 3.02015 -2.82143 0.34170 -0.00404 3.12815 0.00528 -3.13384 0.94922 3.04699 -1.18855 3.04193 -1.14349 0.90415 -1.18993 0.90784 2.95549 -0.95990 1.16533 -3.07255 1.18601 -2.97195 -0.92665 -3.04775 -0.92253 1.12277 -0.72692 2.45024 1.34380 -1.76223 -2.91240 0.26476 -3.09594 0.05864 0.02555 -3.10305 3.09702 -0.03629 -0.02444 3.12543 -3.10249 0.05356 0.00416 -3.12297 3.09884 -0.04481 -0.00771 3.13183 -0.01210 3.13923 3.11701 -0.01485 0.00966 -3.13449 -3.13987 -0.00084 0.00201 -3.14104 3.12879 -0.01426 0.00508 3.14097 -3.13445 0.00143 -0.00470 3.14086 3.13835 0.00073 0.00118 3.13881 -3.13469 0.00293 -0.00001 0.00000 -0.00003 -0.00005 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 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 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 -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 -0.00008 0.00002 -0.00002 -0.00013 -0.00014 -0.00006 0.00004 -0.00005 0.00004 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00008 0.00001 0.00007 -0.00005 -0.00004 -0.00001 0.00003 0.00000 -0.00005 0.00001 0.00007 0.00000 0.00000 0.00001 0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00003 0.00008 -0.00001 0.00038 0.00004 0.00010 0.00000 0.00000 0.00002 0.00001 -0.00006 0.00005 -0.00002 -0.00002 -0.00004 0.00001 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0.00004 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00011 -0.00007 -0.00005 -0.00011 -0.00008 -0.00002 -0.00005 -0.00003 -0.00001 -0.00004 -0.00002 0.00005 0.00011 0.00009 0.00006 0.00012 0.00010 0.00021 0.00022 0.00022 0.00020 0.00021 0.00020 -0.00027 -0.00030 -0.00023 -0.00027 -0.00030 -0.00023 0.00050 0.00090 0.00044 0.00085 -0.00009 0.00018 0.00013 -0.00018 -0.00007 -0.00008 -0.00012 -0.00001 -0.00002 -0.00006 -0.00002 -0.00004 -0.00008 0.00019 0.00017 0.00011 0.00020 0.00018 0.00012 0.00018 0.00016 0.00010 -0.00043 -0.00066 -0.00046 -0.00069 -0.00049 -0.00073 0.00030 0.00030 -0.00008 -0.00008 -0.00026 0.00001 0.00012 0.00038 -0.00022 -0.00021 0.00001 0.00002 0.00021 0.00011 -0.00003 -0.00012 0.00007 -0.00020 0.00007 -0.00021 -0.00015 0.00017 -0.00041 -0.00008 -0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00014 0.00007 0.00003 -0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00003 0.00007 -0.00007 0.00000 -0.00004 -0.00021 -0.00019 -0.00010 0.00005 -0.00003 0.00004 -0.00001 0.00003 0.00003 0.00003 -0.00001 0.00005 0.00002 0.00000 0.00003 -0.00005 -0.00001 0.00003 0.00006 0.00001 0.00006 -0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00006 0.00002 0.00004 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00009 0.00000 0.00051 -0.00007 0.00007 0.00002 0.00001 0.00005 -0.00003 -0.00003 0.00005 -0.00005 0.00001 -0.00006 0.00001 0.00008 -0.00005 0.00000 0.00015 -0.00010 0.00014 -0.00006 -0.00010 -0.00004 0.00015 0.00001 0.00004 -0.00003 -0.00006 -0.00012 -0.00004 -0.00001 0.00006 -0.00004 0.00000 0.00004 -0.00007 0.00004 0.00003 -0.00004 0.00005 -0.00001 -0.00002 -0.00008 0.00010 -0.00004 -0.00001 0.00005 0.00001 -0.00005 0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00002 0.00003 -0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00022 -0.00022 -0.00017 -0.00024 -0.00025 -0.00020 0.00021 0.00013 0.00016 0.00029 0.00022 0.00024 0.00030 0.00038 0.00031 0.00028 0.00036 0.00030 0.00109 0.00114 0.00117 -0.00015 -0.00010 -0.00007 -0.00110 -0.00117 -0.00106 0.00010 0.00003 0.00015 0.00201 0.00202 0.00057 0.00059 -0.00015 0.00016 -0.00004 -0.00001 -0.00050 -0.00057 -0.00071 -0.00046 -0.00053 -0.00067 -0.00051 -0.00058 -0.00072 0.00054 0.00063 0.00044 0.00053 0.00062 0.00042 0.00055 0.00064 0.00044 -0.00122 -0.00143 -0.00129 -0.00150 -0.00127 -0.00148 -0.00010 0.00006 -0.00011 0.00004 -0.00008 0.00014 -0.00006 0.00015 -0.00016 -0.00012 0.00004 0.00009 0.00016 0.00010 -0.00004 -0.00010 0.00023 -0.00010 0.00008 -0.00024 0.00015 0.00011 -0.00006 -0.00009 -0.00003 0.00000 -0.00008 -0.00005 0.00003 -0.00002 0.00009 0.00004 0.00001 -0.00003 -0.00002 -0.00006 -0.00001 0.00003 0.00003 0.00008 2.79645 2.79437 2.80349 2.79782 2.79881 2.65202 2.58505 2.58669 2.90531 2.08643 2.11716 2.90663 2.11724 2.09007 2.08187 2.10225 2.10220 2.08003 2.88336 2.09566 2.11645 2.70815 2.70806 2.68027 2.67635 2.66044 2.06410 2.65893 2.06445 2.66809 2.07066 2.67305 2.07407 2.07274 2.07267 2.67506 2.07144 2.67112 2.07104 2.07086 1.90640 1.97074 1.97072 1.98578 2.10327 2.10767 2.00537 1.93556 1.90334 1.93724 1.89792 1.90440 1.88426 1.92823 1.94731 1.90425 1.90280 1.89539 1.88467 1.94969 1.90978 1.92800 1.87989 1.90607 1.88881 1.95174 1.91982 1.91742 1.90071 1.88653 1.88614 1.96912 1.86442 1.95400 1.90633 1.90693 1.85886 2.13443 2.13673 2.01184 2.10129 2.10610 2.07527 2.09489 2.12823 2.05999 2.09513 2.12981 2.05821 2.10387 2.06829 2.11093 2.10643 2.08675 2.09001 2.17939 2.01812 2.08564 2.17945 2.01794 2.08579 2.09854 2.09189 2.09275 2.09556 2.09230 2.09532 2.08668 2.09859 2.09791 -1.05700 3.13667 1.06297 3.01797 0.92845 -1.14525 1.05927 -1.06048 -3.14142 -3.01568 1.14776 -0.93319 -1.19744 2.99083 0.96231 2.91224 0.81732 -1.21120 -0.85122 -2.93130 1.27417 2.72196 0.64187 -1.43584 0.85857 -1.25572 2.95332 -2.71582 1.45308 -0.62106 -0.14097 3.02217 -2.82085 0.34229 -0.00419 3.12831 0.00524 -3.13385 0.94872 3.04642 -1.18927 3.04147 -1.14401 0.90349 -1.19043 0.90727 2.95477 -0.95936 1.16596 -3.07212 1.18653 -2.97133 -0.92623 -3.04721 -0.92189 1.12322 -0.72814 2.44880 1.34251 -1.76373 -2.91366 0.26328 -3.09604 0.05870 0.02544 -3.10301 3.09695 -0.03615 -0.02450 3.12558 -3.10265 0.05344 0.00421 -3.12288 3.09900 -0.04470 -0.00776 3.13172 -0.01187 3.13914 3.11709 -0.01509 0.00981 -3.13438 -3.13993 -0.00094 0.00199 -3.14104 3.12872 -0.01431 0.00511 3.14095 -3.13436 0.00148 -0.00469 3.14083 3.13833 0.00067 0.00117 3.13884 -3.13466 0.00301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.004400 0.001079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.650538e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 4 5 8 6 7 9 15 16 6 20 21 7 22 23 24 25 26 27 10 28 29 11 12 13 14 15 30 16 31 17 32 18 33 34 35 19 36 19 37 38 1.4799 1.4787 1.4836 1.4807 1.4812 1.4034 1.3679 1.3688 1.5374 1.1041 1.1203 1.5381 1.1204 1.106 1.1017 1.1125 1.1124 1.1007 1.5258 1.109 1.12 1.4331 1.433 1.4183 1.4163 1.4079 1.0923 1.407 1.0925 1.4119 1.0957 1.4145 1.0975 1.0968 1.0968 1.4156 1.0962 1.4135 1.0959 1.0959 -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 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 4 4 5 6 6 7 15 1 1 1 6 6 20 1 1 1 7 7 22 2 2 2 4 4 24 2 2 2 5 5 26 1 1 1 10 10 28 2 2 11 8 8 13 9 9 15 9 9 16 10 10 17 10 10 18 3 3 11 3 3 12 13 13 19 14 14 19 17 17 18 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 7 9 9 16 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 10 28 29 28 29 29 11 12 12 13 14 14 15 30 30 16 31 31 17 32 32 18 33 33 11 34 34 12 35 35 19 36 36 19 37 37 18 38 38 109.2312 112.9099 112.914 113.7476 120.5121 120.7566 114.8983 110.8987 109.0508 110.9975 108.7446 109.1113 107.9628 110.4784 111.576 109.1051 109.0177 108.6009 107.9831 111.7004 109.4283 110.4583 107.7134 109.2153 108.2235 111.8175 109.9971 109.8579 108.9048 108.0937 108.0746 112.8246 106.8241 111.953 109.227 109.259 106.5028 122.2979 122.4235 115.2681 120.3972 120.6674 118.9047 120.0296 121.9433 118.0231 120.0444 122.03 117.924 120.5425 118.5074 120.9448 120.6892 119.5607 119.75 124.87 115.6317 119.4962 124.8724 115.6179 119.5096 120.2377 119.8551 119.9072 120.0669 119.8814 120.0508 119.5574 120.2419 120.2002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 16 16 15 15 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 28 28 29 29 2 2 12 12 2 2 11 11 8 8 14 14 8 8 13 13 9 9 30 30 9 9 31 31 10 10 32 32 10 10 33 33 13 13 36 36 14 14 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 15 15 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 20 21 6 20 21 7 22 23 7 22 23 10 28 29 10 28 29 4 24 25 4 24 25 5 26 27 5 26 27 11 12 11 12 11 34 12 35 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 13 14 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 18 33 18 33 3 34 3 34 3 35 3 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 -60.5493 179.7304 60.9134 172.9308 53.2105 -65.6066 60.68 -60.7686 -179.9994 -172.8024 65.749 -53.4817 -68.625 171.3402 55.1186 166.8431 46.8083 -69.4134 -48.8336 -168.0165 72.9376 155.9655 36.7827 -82.2632 49.2555 -71.8803 169.2732 -155.6106 83.2536 -35.5929 -8.1919 173.0421 -161.6558 19.5783 -0.2317 179.2297 0.3024 -179.5561 54.3862 174.5797 -68.0991 174.2895 -65.517 51.8042 -68.1779 52.0156 169.3369 -54.9981 66.7684 -176.0444 67.9532 -170.2803 -53.0931 -174.6235 -52.857 64.3302 -41.6494 140.3882 76.9941 -100.9683 -166.868 15.1696 -177.3843 3.3599 1.4638 -177.7919 177.4464 -2.0794 -1.4002 179.0741 -177.7594 3.0689 0.2386 -178.9332 177.5505 -2.5672 -0.4418 179.4405 -0.6932 179.8648 178.5914 -0.8506 0.5536 -179.5931 -179.9015 -0.0481 0.1153 -179.9684 179.2667 -0.817 0.2913 179.9642 -179.5907 0.0822 -0.2695 179.958 179.8143 0.0418 0.0678 179.8404 -179.6046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 AuxInfo=1/0/N:19,17,18,13,14,11,12,15,16,4,5,6,7,8,10,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.2/rA:38NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s9;s9;s10;s10;s3s11;s3s12;s13;s14;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856455 0.000000 7.071514 4.222126 0.000000 1.467904 2.463338 6.490521 0.000000 1.468223 2.464652 6.466960 2.403445 0.000000 2.472550 1.466164 5.110471 1.530683 2.883433 0.000000 2.471748 1.468340 5.080072 2.882589 1.530402 2.483599 0.000000 1.462489 4.233743 8.452768 2.408392 2.408317 3.772673 3.771854 0.000000 4.251967 1.399391 2.822735 3.750828 3.738040 2.478485 2.458783 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15940 0.83081 0.83646 0.74428 0.90441 0.92432 1.19123 0.05739 0.05301 0.34076 1.15908 0.83113 0.80655 0.73768 0.93358 0.95889 1.20952 0.06637 0.08142 0.40139 1.15974 0.83037 0.89086 0.72357 1.15148 0.92404 0.86158 0.26863 0.00151 0.19144 1.17425 0.81409 0.73038 0.63127 0.90762 0.86590 0.89248 0.10101 0.10256 0.16127 1.17428 0.81414 0.73348 0.60930 0.84784 0.86927 0.94180 0.04754 0.12850 0.19694 1.17427 0.81415 0.73132 0.64161 0.84079 0.86432 0.95112 0.07806 0.13804 0.20051 1.17428 0.81413 0.73212 0.63839 0.91295 0.82633 0.91456 0.11659 0.10484 0.17811 1.17424 0.81407 0.73008 0.68618 0.82757 0.91053 0.93860 0.04745 0.14760 0.26728 1.17438 0.81405 0.77144 0.26679 0.85586 0.91733 0.81308 -0.12302 -0.07404 0.09897 1.17433 0.81388 0.75765 0.35854 0.85230 0.85507 0.90759 0.02188 -0.03114 -0.19071 1.17428 0.81405 0.74977 0.51540 0.93767 0.90843 0.81573 0.02506 0.12931 0.23287 1.17430 0.81404 0.75102 0.50920 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-23.8510 15.3682 8.4829 -10.3472 -1.5993 0.4607 -234.2743 1.0457 1.9727 2.9711 -19.3754 11.7771 -13.9762 3.9004 4.0382 21.3656 -10576.4209 -973.0745 -451.9262 -542.5218 -226.0936 20.2571 -3.3632 -9.8863 -11.6935 -1578.0152 -1529.6881 -233.6575 40.7966 24.9902 -4.0464 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 0 234.1912999999999 AuxInfo=1/0/N:19,17,18,13,14,11,12,15,16,4,5,6,7,8,10,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.2/rA:38NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s9;s9;s10;s10;s3s11;s3s12;s13;s14;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900926 0.000000 7.212976 4.312444 0.000000 1.479851 2.497860 6.588308 0.000000 1.478718 2.500604 6.595999 2.412078 0.000000 2.485297 1.480651 5.224606 1.537399 2.892607 0.000000 2.478672 1.481167 5.235627 2.885847 1.538107 2.480431 0.000000 1.483565 4.330622 8.634163 2.469865 2.468979 3.823086 3.818596 0.000000 4.303458 1.403439 2.909550 3.779406 3.782357 2.504408 2.507905 5.731609 0.000000 2.507060 5.274379 9.532304 3.077201 3.819977 4.402252 4.960071 1.525834 6.651304 0.000000 5.209077 2.484464 2.460776 4.353801 4.980476 2.927008 3.818306 6.612665 1.433058 7.325869 0.000000 5.216963 2.485948 2.460867 4.963812 4.343278 3.834180 2.960163 6.605270 1.433041 7.683330 2.420839 0.000000 2.968681 5.446962 9.562880 3.521545 4.319882 4.484643 5.146067 2.555347 6.752144 1.418307 7.341251 7.812530 0.000000 3.727422 6.400679 10.600280 4.015631 4.980089 5.442024 6.204682 2.557047 7.756204 1.416283 8.334329 8.835348 2.441168 0.000000 6.576066 3.757609 1.367927 5.750662 6.219847 4.334414 4.956571 7.986619 2.460714 8.731959 1.407870 2.750588 8.727174 9.736707 0.000000 6.581295 3.757909 1.368836 6.203181 5.746096 4.962410 4.360905 7.980124 2.460167 9.019213 2.750489 1.407041 9.107797 10.148294 2.306858 0.000000 4.341711 6.670702 10.642278 4.681387 5.723311 5.566985 6.485120 3.855501 7.915653 2.457726 8.351488 9.043603 1.411924 2.820487 9.717721 10.290132 0.000000 4.896219 7.474880 11.588912 5.068617 6.240558 6.369007 7.357920 3.859773 8.793054 2.459992 9.242200 9.945598 2.823887 1.414493 10.639287 11.226750 2.444565 0.000000 5.147703 7.596219 11.611918 5.351109 6.556092 6.426817 7.482133 4.370773 8.867847 2.845534 9.253669 10.042857 2.451597 2.449951 10.634234 11.295101 1.415556 1.413513 0.000000 2.115563 3.435139 7.331836 1.104092 3.371795 2.161840 3.883872 2.663450 4.624958 2.677435 4.966700 5.902398 2.993351 3.445620 6.360833 7.081183 3.929925 4.289876 4.497549 0.000000 2.152505 2.818019 6.648867 1.120336 2.689361 2.178668 3.300555 2.797611 3.970418 3.585119 4.523863 5.078399 4.340623 4.249156 5.850378 6.268759 5.470357 5.402760 5.931325 1.799200 0.000000 2.158780 2.817775 6.650400 2.696604 1.120380 3.306168 2.178099 2.806422 3.968541 4.266095 5.142417 4.448289 5.035315 5.203927 6.320076 5.796146 6.416496 6.553279 7.075243 3.704986 2.486236 0.000000 2.116718 3.438042 7.342082 3.374241 1.106023 3.892446 2.162019 2.666130 4.627911 4.016474 5.904444 4.974141 4.460503 5.200843 7.088043 6.370789 5.863047 6.447417 6.729934 4.210520 3.700069 1.801025 0.000000 3.415188 2.119221 4.991041 2.146591 3.842122 1.101652 3.412346 4.608697 2.660997 5.067670 2.564858 4.080326 5.199845 5.923037 3.916547 4.993155 6.141798 6.770652 6.871301 2.499248 2.422671 4.040273 4.895873 0.000000 2.800567 2.140404 5.527766 2.174150 3.393043 1.112454 2.859398 4.121833 2.979241 4.439810 3.266621 4.253847 4.165177 5.575983 4.610203 5.321589 5.130005 6.334841 6.147058 2.436885 3.092598 4.068664 4.215795 1.793795 0.000000 2.777205 2.135020 5.546407 3.366980 2.170724 2.844191 1.112438 4.101865 2.983939 5.041566 4.175489 3.386286 4.933586 6.393560 5.271775 4.700481 6.208864 7.426571 7.351671 4.185353 4.047658 3.090482 2.437756 3.857160 2.779887 0.000000 3.413562 2.124373 5.008344 3.846055 2.151481 3.416807 1.100688 4.610957 2.667363 5.882552 4.096083 2.562770 6.151849 7.089578 5.013285 3.924064 7.515269 8.304628 8.494071 4.896046 4.051327 2.434296 2.495685 4.211737 3.868399 1.791316 0.000000 2.093607 4.833087 9.096069 3.393115 2.582348 4.578323 3.992900 1.108983 6.212826 2.161594 7.243630 6.903128 2.970136 3.145767 8.579199 8.306646 4.253065 4.379636 4.829216 3.701619 3.729486 2.995898 2.295045 5.473001 4.802898 4.160323 4.637503 0.000000 2.167396 4.647467 8.837955 2.731258 2.842471 4.196904 4.270733 1.119966 6.000058 2.170208 6.852597 6.853644 3.458447 2.639621 8.197678 8.198047 4.622735 4.049420 4.862873 2.971501 2.592543 2.723534 3.153318 4.812305 4.728628 4.789101 4.934581 1.785999 0.000000 5.086889 2.773689 3.414647 4.020436 5.168439 2.621978 4.208874 6.421491 2.214284 6.937007 1.092276 3.437645 6.904710 7.857157 2.149454 3.839528 7.793279 8.654174 8.628766 4.417325 4.241656 5.368599 6.157243 1.957899 2.878765 4.522180 4.714750 7.175047 6.664512 0.000000 5.102993 2.777247 3.414360 5.144108 3.992486 4.243989 2.681572 6.407617 2.215331 7.607677 3.438542 1.092462 7.791485 8.793694 3.839888 2.147771 9.092519 9.969411 10.106765 6.160910 5.252820 4.087104 4.424724 4.699694 4.670072 3.114296 1.929874 6.539112 6.662947 4.389940 0.000000 2.667242 4.858064 8.876796 3.374558 3.865665 4.037513 4.459349 2.736885 6.110779 2.166948 6.760214 7.097691 1.095732 3.427334 8.111279 8.380449 2.187516 3.919453 3.450179 3.076109 4.350487 4.758082 3.958418 4.882038 3.560142 4.069522 5.466158 3.005539 3.796098 6.416072 7.053481 0.000000 4.034434 6.625086 10.783908 4.261551 5.102012 5.776069 6.436859 2.759755 7.967161 2.178121 8.580051 8.995415 3.436663 1.097546 9.960329 10.303131 3.918012 2.178560 3.442422 3.842047 4.209614 5.091100 5.342273 6.190401 6.101931 6.790370 7.223003 3.323173 2.382506 8.147382 8.920154 4.332401 0.000000 7.352472 4.648374 2.091028 6.392535 7.139182 4.978811 5.931682 8.735277 3.452877 9.361288 2.169286 3.847259 9.310879 10.298843 1.096845 3.290152 10.198628 11.113701 11.070794 6.867968 6.483975 7.236990 8.048474 4.381543 5.183834 6.212580 6.067888 9.403121 8.931793 2.461160 4.935850 8.739916 10.540865 0.000000 7.361369 4.649104 2.091642 7.116455 6.381311 5.945525 5.015834 8.724708 3.452401 9.841906 3.847145 2.168656 9.949435 10.993899 3.289870 1.096808 11.169192 12.113966 12.197908 8.042267 7.155132 6.394273 6.879864 6.044761 6.297887 5.321348 4.384437 8.950144 8.931871 4.935454 2.458917 9.189311 11.120220 4.170674 0.000000 5.003792 7.078464 10.853581 5.331204 6.332443 5.980792 6.905033 4.730163 8.237149 3.448483 8.606728 9.351284 2.176235 3.916638 9.924455 10.545781 1.096158 3.438542 2.180063 4.592984 6.228333 7.134255 6.440370 6.556492 5.357915 6.471988 7.945338 5.054536 5.589335 8.035542 9.432196 2.521099 5.014159 10.364091 11.421636 0.000000 5.840913 8.383131 12.455084 5.924194 7.146027 7.262492 8.313638 4.734221 9.687710 3.449831 10.092938 10.854931 3.919815 2.178655 11.479016 12.122838 3.439633 1.095945 2.179594 5.130612 6.118855 7.349048 7.364709 7.574374 7.295660 8.448073 9.234740 5.241763 4.730278 9.469859 10.891245 5.015334 2.505123 11.916451 13.018368 4.346788 0.000000 6.212977 8.574764 12.493315 6.350781 7.631082 7.352753 8.507837 5.466561 9.808189 3.941384 10.112019 11.012746 3.445040 3.444073 11.471134 12.235084 2.183404 2.181118 1.095850 5.438252 6.935217 8.163759 7.799995 7.734537 7.004427 8.329957 9.535428 5.901079 5.938074 9.429245 11.113520 4.358528 4.348347 11.845919 13.156711 2.514026 2.513568 0.000000 1.2132378 0.1363607 0.1294803 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= 219 219 219 219 219 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 9997 LenP2D= 32193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.04D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -783.982630777960 -784.079524418756 -0.096893640795 -784.226765492927 -0.147241074171 -784.228375889930 -0.001610397003 -784.240229866618 -0.011853976688 -784.241312497227 -0.001082630609 -784.241342384670 -0.000029887443 -784.241349330115 -0.000006945445 -784.241610016153 -0.000260686038 -784.241610290288 -0.000000274135 -784.241610415785 -0.000000125497 -784.241610597148 -0.000000181363 -784.241610609975 -0.000000012828 -784.241610610221 -0.000000000245 -784.241610610209 0.000000000012 -784.241610610237 -0.000000000029 -784.241610610 16 7.813758496443e+02 -4.498257478851e+03 1.594717835851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 2818572288 MDV= 2477619848 LenX= 2477619848 LenY= 2477567423 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70537957e+00 -5.17269568e-01 -1.22247001e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002171119 0.002108450 0.005631574 0.002774920 -0.004863102 -0.013965016 0.016185039 0.006131195 0.001341685 0.013542531 0.011543190 0.012270496 0.005569698 -0.000041248 0.010321470 0.003235965 -0.008113672 0.003610050 -0.006584625 -0.001929900 -0.007173656 -0.011325232 -0.002299666 0.006322676 -0.013602613 -0.001088807 0.001676564 0.012716041 -0.021214039 -0.004539283 -0.007321428 0.009629086 0.001427548 -0.002687360 -0.011869514 -0.001455637 -0.005853574 -0.000350837 0.011805453 -0.006139988 0.007837535 -0.011804041 0.011407365 0.009141919 0.001462033 0.011796617 -0.004454491 -0.002425197 -0.006146684 0.000743308 0.011112056 -0.002493092 0.008602138 -0.009335229 -0.009210591 0.009567734 0.001363540 -0.010100269 -0.000839715 0.000575364 0.001806538 -0.002520913 -0.013318228 0.003469116 -0.003538322 -0.013136240 -0.004373179 -0.003933808 0.003784205 0.005065912 0.002284893 -0.002629600 -0.006545632 0.005411200 0.008970693 -0.003445704 -0.000280306 0.010585674 0.006137618 -0.000238973 -0.002357523 0.002661906 -0.004533892 0.004989360 0.002039779 -0.002526096 -0.014221721 -0.005354422 0.002498949 0.002083525 -0.002888810 -0.004671007 -0.002926833 0.003107157 -0.005017499 0.003327775 0.004158430 -0.002575261 -0.004763004 0.001627714 0.007086870 0.004162649 0.004976596 -0.005199640 -0.004104349 -0.003946159 0.000377984 0.005595492 -0.001453313 0.004498436 -0.004928777 -0.004977384 0.004637824 0.000664451 0.021214039 0.006986147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.263502688323 -784.263515424306 -0.000012735984 -784.263515432098 -0.000000007792 -784.263515485569 -0.000000053471 -784.263515494750 -0.000000009182 -784.263515496666 -0.000000001915 -784.263515496713 -0.000000000047 -784.263515496734 -0.000000000021 -784.263515497 8 7.802385260595e+02 -4.449632108373e+03 1.570994333365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 2818572288 MDV= 2477619848 LenX= 2477619848 LenY= 2477567423 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.029832 -14.004580 -13.975856 -9.958098 -9.941349 -9.939406 -9.935040 -9.934985 -9.930066 -9.922672 -9.922612 -9.918578 -9.910771 -9.909754 -9.909518 -9.909448 -9.904733 -9.902180 -9.901624 -0.886528 -0.852476 -0.840383 -0.779348 -0.725527 -0.713047 -0.698198 -0.679437 -0.676770 -0.651310 -0.605041 -0.602366 -0.556234 -0.553270 -0.548590 -0.528593 -0.508299 -0.490176 -0.464978 -0.445265 -0.436982 -0.434496 -0.428301 -0.416460 -0.408218 -0.404146 -0.397796 -0.390394 -0.383731 -0.380551 -0.374674 -0.365902 -0.359469 -0.346131 -0.339312 -0.330244 -0.325423 -0.322064 -0.314821 -0.303692 -0.301009 -0.296074 -0.273823 -0.229748 -0.227791 -0.224226 -0.187995 -0.184415 -0.177986 -0.043531 -0.041571 -0.037652 -0.033076 0.064500 0.066401 0.082569 0.086500 0.090668 0.092619 0.097965 0.102862 0.111828 0.116795 0.121387 0.124318 0.128906 0.137300 0.138905 0.147388 0.151117 0.154156 0.155844 0.159613 0.163231 0.166029 0.173379 0.178209 0.183972 0.191581 0.193627 0.205547 0.210451 0.216414 0.221164 0.228215 0.245055 0.258036 0.260492 0.266064 0.269922 0.280342 0.283607 0.286413 0.289939 0.297729 0.302622 0.303598 0.314184 0.327822 0.331602 0.331844 0.338865 0.341572 0.349857 0.352206 0.357025 0.359062 0.366041 0.367578 0.372271 0.384533 0.385253 0.397208 0.404413 0.406761 0.408399 0.418586 0.430631 0.434177 0.442779 0.446033 0.448081 0.449753 0.465194 0.470427 0.489540 0.493744 0.500403 0.509447 0.523313 0.530463 0.559180 0.585388 0.595345 0.603799 0.614845 0.622281 0.629317 0.636131 0.643383 0.656775 0.660912 0.668420 0.686100 0.714197 0.719966 0.750775 0.794265 0.822835 0.837552 0.861336 0.866255 0.890075 0.897819 0.905103 0.916749 0.924175 0.940782 0.957151 0.961940 0.972554 0.982284 0.991362 0.999143 1.028627 1.037307 1.046744 1.052827 1.067227 1.073654 1.085736 1.117035 1.143224 1.147066 1.161365 1.175458 1.191266 1.203980 1.247403 1.251661 1.277375 1.317384 1.334704 1.366029 1.381113 1.483014 1.488453 1.526225 1.544682 1.561115 22.312580 22.334355 22.502974 22.528856 22.534143 22.552086 22.559739 22.578887 22.600343 22.627051 22.660011 22.664366 22.683372 22.685310 22.719095 22.773728 31.522642 31.529272 31.558657 22.047182 22.048914 22.046883 15.957712 15.957362 15.957418 15.957210 15.957384 15.957041 15.955553 15.955568 15.955312 15.955922 15.955676 15.955375 15.956167 15.954564 15.954156 15.954186 1.720925 1.775987 1.871350 1.496803 1.649897 1.456081 1.637066 1.639639 1.606021 1.657288 1.473309 1.602926 1.549612 1.589477 1.450512 1.462654 1.336417 1.160682 1.026870 1.385598 1.107868 1.268854 1.158014 1.253304 1.336784 1.302417 1.441685 1.260137 1.212553 1.398260 1.199781 1.258511 1.195368 1.291325 1.084426 1.293839 1.149458 1.312879 1.246862 1.443659 1.398514 1.502858 1.373062 1.128289 1.150423 1.189304 1.856499 1.683821 1.631815 1.380067 1.388421 1.393340 1.743693 1.541042 1.230737 1.378325 1.370559 1.217558 1.434534 1.545691 1.535758 1.268717 1.270302 1.323828 1.372842 1.162244 1.199695 1.385215 1.343543 1.333479 1.397732 1.331050 1.285756 1.309262 1.329790 1.289324 1.511414 1.455360 1.462719 1.058990 0.987579 1.359944 1.267267 1.414267 1.347688 1.452218 1.405893 1.773630 1.595264 1.383636 1.315967 1.605576 1.254595 1.302945 1.579596 1.579906 1.525073 1.387586 1.638401 1.821950 1.440560 1.582087 1.549096 1.709409 2.045872 2.031796 2.015283 1.847687 1.715382 1.968693 1.522124 1.717712 1.664585 1.906596 1.640419 1.952040 1.871208 1.882056 2.229372 2.098964 2.118517 1.866417 2.546645 2.339414 2.195526 1.867829 2.123626 2.220402 1.994509 1.902838 2.160103 2.196394 2.207827 3.043301 2.371541 2.394239 2.438488 2.337160 2.464636 2.123874 2.198696 2.106842 2.194214 2.136959 2.503905 2.544432 2.377316 2.094369 2.519628 2.707059 2.577667 2.578140 2.765460 2.867582 2.882532 2.869766 2.849014 2.929268 2.833141 2.917926 2.845436 2.806408 2.919070 2.953301 2.965546 2.856038 2.824601 2.640745 2.764051 2.888367 2.762541 2.625664 2.771931 2.662445 2.568503 2.655083 2.914009 2.608595 2.961384 2.691294 2.635008 2.898320 2.784064 2.880351 2.785351 3.418116 3.115903 3.193765 3.944680 3.849754 57.408313 57.408581 57.405684 57.406429 57.410998 57.406782 57.412302 57.398387 57.384959 57.395927 57.388628 57.388936 57.397844 57.396497 57.383631 57.381227 80.070790 80.072779 80.070466 7.802385260595D+02 PT3666.200S 2017-08-29T01:04:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.042077 -0.185619 -0.003221 -0.380816 -0.363087 -0.434196 -0.412291 -0.543621 0.485157 0.480594 -0.302587 -0.338734 -0.412799 -0.405648 -0.365827 -0.344827 -0.238443 -0.255329 -0.243306 0.252541 0.188736 0.191091 0.214727 0.228907 0.210443 0.224669 0.220012 0.223745 0.198133 0.239345 0.238240 0.244439 0.253634 0.239268 0.240925 0.231406 0.232361 0.234057 0.00000 -9.93941 -9.93504 -9.93498 -9.93007 -9.92267 -9.92261 -9.91858 -9.91077 -9.90975 -9.90952 -9.90945 -9.90473 -9.90218 -9.90162 -0.88653 -0.85248 -0.84038 -0.77935 -0.72553 -0.71305 -0.69820 -0.67944 -0.67677 -0.65131 -0.60504 -0.60237 -0.55623 -0.55327 -0.54859 -0.52859 -0.50830 -0.49018 -0.46498 -0.44527 -0.43698 -0.43450 -0.42830 -0.41646 -0.40822 -0.40415 -0.39780 -0.39039 -0.38373 -0.38055 -0.37467 -0.36590 -0.35947 -0.34613 -0.33931 -0.33024 -0.32542 -0.32206 -0.31482 -0.30369 -0.30101 -0.29607 -0.27382 -0.22975 -0.22779 -0.22423 -0.18799 -0.18441 -0.17799 -0.04353 -0.04157 -0.03765 -0.03308 0.06450 0.06640 0.08257 0.08650 0.09067 0.09262 0.09797 0.10286 0.11183 0.11679 0.12139 0.12432 0.12891 0.13730 0.13891 0.14739 0.15112 0.15416 0.15584 0.15961 0.16323 0.16603 0.17338 0.17821 0.18397 0.19158 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15941 0.83086 0.83196 0.75493 0.90011 0.90397 1.20559 0.07212 0.03074 0.40134 1.15915 0.83111 0.81268 0.72884 0.93487 0.93688 1.20643 0.07468 0.06655 0.41182 1.15980 0.83032 0.89254 0.74632 1.13675 0.92889 0.84788 0.27103 -0.08612 0.29685 1.17431 0.81415 0.72948 0.64476 0.90028 0.83772 0.90339 0.08680 0.09743 0.18016 1.17432 0.81417 0.73100 0.63267 0.84654 0.86910 0.92168 0.05528 0.12572 0.18746 1.17429 0.81419 0.73154 0.63951 0.84480 0.86053 0.93973 0.06255 0.12203 0.19974 1.17429 0.81417 0.73088 0.64240 0.90839 0.80770 0.92789 0.09027 0.09388 0.18817 1.17431 0.81412 0.72957 0.68174 0.80974 0.92184 0.91169 0.04872 0.17616 0.22122 1.17444 0.81416 0.77216 0.26806 0.84395 0.94588 0.77227 -0.09487 -0.17842 0.18726 1.17441 0.81397 0.75640 0.39997 0.86397 0.80298 0.91150 -0.03928 0.10720 -0.23782 1.17430 0.81413 0.74520 0.52799 0.92610 0.90566 0.81048 0.04366 0.08424 0.28323 1.17430 0.81413 0.74541 0.52368 0.90717 0.92304 0.81138 -0.00552 0.14571 0.27800 1.17439 0.81402 0.75168 0.55681 0.88890 0.80816 0.91535 0.15259 0.18419 0.12919 1.17440 0.81406 0.75132 0.55553 0.87305 0.81091 0.92722 0.12370 0.19815 0.22003 1.17444 0.81413 0.76655 0.50674 0.89765 0.93216 0.74708 0.16069 0.12672 0.22976 1.17444 0.81414 0.76701 0.50181 0.93488 0.89386 0.74812 0.17330 0.11482 0.23044 1.17442 0.81414 0.75506 0.52551 0.86724 0.80496 0.93050 0.03512 0.17468 0.14625 1.17442 0.81415 0.75562 0.51996 0.87899 0.80564 0.91752 0.14693 0.17833 0.02839 1.17442 0.81417 0.75529 0.53496 0.88165 0.81346 0.90633 0.14957 0.21339 0.00098 0.51339 0.25169 0.50956 0.29620 0.50947 0.30389 0.51474 0.27300 0.51629 0.27399 0.51059 0.26445 0.51063 0.26676 0.51723 0.27851 0.51227 0.26403 0.51173 0.29208 0.51658 0.26809 0.51678 0.27223 0.51273 0.22452 0.51625 0.25051 0.51752 0.25126 0.51750 0.25111 0.51614 0.25765 0.51611 0.25776 0.51584 0.25519 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.091035 -0.163007 -0.024260 -0.368486 -0.357944 -0.388918 -0.378051 -0.489138 0.495111 0.446703 -0.314990 -0.317302 -0.375274 -0.448368 -0.355927 -0.352825 -0.227865 -0.219949 -0.244229 0.234924 0.194247 0.186634 0.212259 0.209715 0.224964 0.222612 0.204256 0.223701 0.196187 0.215335 0.210994 0.262753 0.233239 0.231225 0.231388 0.226215 0.226125 0.228978 0.00000 -2.02672576e+00 -5.22258379e-01 -3.47964791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1514 -1.3274 -0.8844 5.3927 -147.8744 -103.4566 -111.5996 -10.2846 -0.1430 1.1959 -26.8975 17.5202 9.3773 -10.2846 -0.1430 1.1959 -293.9704 1.8897 -10.3908 25.0368 -11.0173 -29.7684 -33.6759 4.7246 -0.5363 -11.5612 -11346.7196 -895.7455 -477.2725 -536.9446 -272.0791 117.3237 -66.0840 -212.7429 -59.3184 -1660.8581 -1696.2205 -251.9131 -16.5665 -65.8714 1.9606 0 -784.2635155 7.343E-9 1.66E-5 -19.9976511,13.0258576,6.9717935,-7.6463478,-0.1063172,0.8891225 C01 [X(C16H19N3)] -2.0267258 -0.5222584 -0.3479648 @ -0.000023453 -0.000002173 -0.000021016 -0.000048123 0.000003800 0.000069920 0.000007470 -0.000014429 -0.000006466 -0.000008693 0.000004593 0.000018004 -0.000006160 -0.000005984 0.000010701 0.000060978 -0.000046273 -0.000031137 0.000026851 0.000051602 -0.000023583 0.000025132 0.000012094 0.000021746 -0.000026115 -0.000010192 -0.000014131 0.000018187 -0.000029584 -0.000001814 0.000019875 0.000029042 -0.000012828 0.000013792 -0.000011995 0.000007375 -0.000024651 0.000023502 0.000015892 -0.000000570 -0.000004708 0.000005891 -0.000032867 0.000005710 0.000012796 0.000001934 0.000025047 -0.000018869 0.000015403 -0.000010944 -0.000002725 -0.000006693 -0.000002294 0.000007889 -0.000003201 0.000003543 -0.000010626 -0.000003065 -0.000005174 -0.000007724 -0.000003650 -0.000004744 -0.000008643 -0.000001448 -0.000004868 -0.000003246 0.000003417 0.000003858 0.000010612 0.000000436 0.000004717 -0.000006337 -0.000009450 0.000009763 -0.000001173 0.000009311 -0.000001874 0.000004621 -0.000004817 -0.000009000 0.000004859 -0.000003003 0.000000294 0.000011413 -0.000005146 -0.000008034 -0.000004977 -0.000005625 -0.000002021 -0.000008402 0.000001753 0.000006998 -0.000000725 0.000009351 -0.000003045 0.000002105 0.000001845 -0.000006864 -0.000000291 0.000001867 0.000003445 -0.000019195 -0.000000907 0.000001172 0.000003030 0.000001246 0.000005992 -0.000000859 -0.000000665 -0.000008037 -0.000002356 -0.000000547 -0.000002936 0.000000266 234.1912999999999 AuxInfo=1/0/N:19,17,18,13,14,11,12,15,16,4,5,6,7,8,10,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.2/rA:38NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s9;s9;s10;s10;s3s11;s3s12;s13;s14;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000116041 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1912999999999 0 1 AuxInfo=1/0/N:19,17,18,13,14,11,12,15,16,4,5,6,7,8,10,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.2/rA:38NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s9;s9;s10;s10;s3s11;s3s12;s13;s14;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22419.inp" -scrdir="/scratch/" chk=000116041-Freq.chk nprocshared=8 mem=21GB #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 000116041 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000353 0.000075 0.091908 0.028053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.759599e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.1357392989 228 532 228 68 68 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 38 38 38 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 0 234.1912999999999 AuxInfo=1/0/N:19,17,18,13,14,11,12,15,16,4,5,6,7,8,10,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.2/rA:38NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s9;s9;s10;s10;s3s11;s3s12;s13;s14;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900927 0.000000 7.212977 4.312444 0.000000 1.479852 2.497860 6.588308 0.000000 1.478718 2.500603 6.595998 2.412078 0.000000 2.485298 1.480652 5.224606 1.537398 2.892607 0.000000 2.478673 1.481167 5.235627 2.885847 1.538107 2.480431 0.000000 1.483564 4.330622 8.634163 2.469865 2.468979 3.823086 3.818596 0.000000 4.303458 1.403439 2.909550 3.779406 3.782357 2.504408 2.507905 5.731609 0.000000 2.507059 5.274380 9.532304 3.077202 3.819978 4.402252 4.960071 1.525834 6.651304 0.000000 5.209078 2.484463 2.460776 4.353800 4.980475 2.927008 3.818306 6.612665 1.433058 7.325869 0.000000 5.216963 2.485948 2.460868 4.963811 4.343278 3.834180 2.960163 6.605270 1.433041 7.683330 2.420839 0.000000 2.968681 5.446962 9.562880 3.521546 4.319883 4.484643 5.146067 2.555346 6.752144 1.418306 7.341251 7.812530 0.000000 3.727422 6.400679 10.600280 4.015632 4.980090 5.442024 6.204682 2.557047 7.756204 1.416283 8.334329 8.835348 2.441168 0.000000 6.576066 3.757609 1.367927 5.750662 6.219846 4.334414 4.956571 7.986619 2.460714 8.731960 1.407870 2.750588 8.727175 9.736707 0.000000 6.581295 3.757908 1.368836 6.203181 5.746095 4.962411 4.360905 7.980124 2.460167 9.019213 2.750489 1.407041 9.107797 10.148295 2.306857 0.000000 4.341711 6.670702 10.642277 4.681387 5.723310 5.566984 6.485120 3.855500 7.915652 2.457725 8.351487 9.043602 1.411924 2.820487 9.717721 10.290132 0.000000 4.896218 7.474880 11.588911 5.068617 6.240557 6.369007 7.357919 3.859772 8.793054 2.459992 9.242200 9.945598 2.823886 1.414493 10.639287 11.226750 2.444564 0.000000 5.147703 7.596219 11.611918 5.351109 6.556092 6.426816 7.482133 4.370772 8.867847 2.845534 9.253669 10.042857 2.451597 2.449950 10.634235 11.295101 1.415556 1.413513 0.000000 2.115562 3.435139 7.331836 1.104092 3.371795 2.161839 3.883872 2.663450 4.624958 2.677435 4.966700 5.902398 2.993352 3.445620 6.360833 7.081183 3.929925 4.289876 4.497549 0.000000 2.152505 2.818019 6.648866 1.120335 2.689361 2.178667 3.300555 2.797612 3.970417 3.585119 4.523863 5.078399 4.340623 4.249157 5.850377 6.268759 5.470356 5.402759 5.931325 1.799199 0.000000 2.158781 2.817775 6.650400 2.696604 1.120380 3.306169 2.178099 2.806423 3.968541 4.266095 5.142416 4.448289 5.035315 5.203928 6.320076 5.796146 6.416496 6.553279 7.075243 3.704986 2.486236 0.000000 2.116719 3.438042 7.342081 3.374241 1.106023 3.892447 2.162019 2.666130 4.627911 4.016474 5.904443 4.974141 4.460504 5.200844 7.088043 6.370789 5.863047 6.447417 6.729935 4.210520 3.700069 1.801025 0.000000 3.415189 2.119222 4.991041 2.146591 3.842122 1.101652 3.412347 4.608697 2.660998 5.067671 2.564858 4.080326 5.199845 5.923037 3.916547 4.993156 6.141797 6.770652 6.871301 2.499248 2.422671 4.040274 4.895874 0.000000 2.800568 2.140404 5.527765 2.174150 3.393043 1.112454 2.859399 4.121833 2.979241 4.439811 3.266620 4.253847 4.165178 5.575984 4.610203 5.321589 5.130005 6.334841 6.147058 2.436886 3.092597 4.068665 4.215795 1.793795 0.000000 2.777206 2.135021 5.546407 3.366980 2.170724 2.844192 1.112438 4.101865 2.983939 5.041566 4.175489 3.386286 4.933587 6.393560 5.271775 4.700481 6.208864 7.426571 7.351671 4.185353 4.047658 3.090482 2.437756 3.857161 2.779888 0.000000 3.413562 2.124373 5.008344 3.846055 2.151480 3.416807 1.100688 4.610957 2.667363 5.882552 4.096083 2.562771 6.151849 7.089578 5.013285 3.924064 7.515268 8.304627 8.494071 4.896046 4.051327 2.434296 2.495684 4.211738 3.868399 1.791316 0.000000 2.093607 4.833087 9.096069 3.393116 2.582348 4.578323 3.992900 1.108984 6.212826 2.161595 7.243629 6.903128 2.970136 3.145768 8.579199 8.306645 4.253065 4.379636 4.829217 3.701619 3.729486 2.995898 2.295045 5.473002 4.802898 4.160323 4.637502 0.000000 2.167395 4.647467 8.837955 2.731258 2.842471 4.196904 4.270733 1.119966 6.000058 2.170209 6.852596 6.853643 3.458447 2.639622 8.197677 8.198047 4.622735 4.049420 4.862873 2.971501 2.592544 2.723534 3.153318 4.812305 4.728628 4.789101 4.934580 1.785999 0.000000 5.086889 2.773689 3.414647 4.020436 5.168439 2.621978 4.208874 6.421491 2.214284 6.937008 1.092276 3.437646 6.904710 7.857157 2.149454 3.839529 7.793278 8.654174 8.628766 4.417325 4.241656 5.368599 6.157243 1.957899 2.878764 4.522180 4.714751 7.175047 6.664512 0.000000 5.102993 2.777246 3.414360 5.144107 3.992485 4.243989 2.681571 6.407617 2.215331 7.607677 3.438542 1.092461 7.791485 8.793694 3.839887 2.147771 9.092518 9.969410 10.106765 6.160910 5.252819 4.087103 4.424723 4.699694 4.670071 3.114296 1.929875 6.539111 6.662947 4.389940 0.000000 2.667241 4.858064 8.876796 3.374558 3.865665 4.037512 4.459349 2.736884 6.110778 2.166947 6.760214 7.097690 1.095732 3.427333 8.111279 8.380449 2.187516 3.919452 3.450180 3.076109 4.350487 4.758082 3.958418 4.882038 3.560143 4.069522 5.466158 3.005539 3.796097 6.416072 7.053480 0.000000 4.034433 6.625086 10.783908 4.261551 5.102012 5.776069 6.436859 2.759754 7.967161 2.178121 8.580050 8.995415 3.436662 1.097546 9.960329 10.303130 3.918011 2.178559 3.442422 3.842047 4.209614 5.091100 5.342273 6.190401 6.101931 6.790370 7.223003 3.323173 2.382506 8.147381 8.920153 4.332400 0.000000 7.352473 4.648374 2.091027 6.392535 7.139182 4.978812 5.931683 8.735277 3.452878 9.361289 2.169287 3.847260 9.310879 10.298844 1.096846 3.290152 10.198628 11.113701 11.070794 6.867969 6.483975 7.236990 8.048475 4.381543 5.183835 6.212581 6.067889 9.403121 8.931794 2.461161 4.935850 8.739916 10.540865 0.000000 7.361370 4.649104 2.091643 7.116454 6.381311 5.945525 5.015834 8.724708 3.452401 9.841906 3.847145 2.168656 9.949435 10.993900 3.289869 1.096807 11.169191 12.113965 12.197908 8.042266 7.155132 6.394272 6.879863 6.044761 6.297886 5.321348 4.384437 8.950143 8.931870 4.935454 2.458917 9.189310 11.120220 4.170674 0.000000 5.003792 7.078464 10.853581 5.331205 6.332443 5.980792 6.905033 4.730163 8.237148 3.448483 8.606728 9.351284 2.176235 3.916638 9.924456 10.545781 1.096158 3.438542 2.180064 4.592985 6.228333 7.134255 6.440370 6.556492 5.357915 6.471988 7.945338 5.054537 5.589336 8.035542 9.432196 2.521100 5.014158 10.364091 11.421636 0.000000 5.840913 8.383132 12.455084 5.924194 7.146028 7.262492 8.313639 4.734221 9.687710 3.449831 10.092938 10.854931 3.919815 2.178654 11.479017 12.122838 3.439634 1.095946 2.179594 5.130613 6.118856 7.349049 7.364710 7.574375 7.295661 8.448073 9.234740 5.241763 4.730279 9.469860 10.891245 5.015334 2.505123 11.916452 13.018368 4.346788 0.000000 6.212977 8.574765 12.493315 6.350781 7.631083 7.352753 8.507837 5.466561 9.808189 3.941384 10.112019 11.012746 3.445039 3.444073 11.471134 12.235084 2.183404 2.181118 1.095850 5.438252 6.935217 8.163760 7.799996 7.734538 7.004428 8.329957 9.535428 5.901080 5.938074 9.429244 11.113519 4.358528 4.348347 11.845920 13.156711 2.514026 2.513569 0.000000 C16H19N3 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 0 234.1912999999999 AuxInfo=1/0/N:19,17,18,13,14,11,12,15,16,4,5,6,7,8,10,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.2/rA:38NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s9;s9;s10;s10;s3s11;s3s12;s13;s14;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2132378 0.1363607 0.1294803 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= 11628 NPrTT= 59109 LenC2= 9997 LenP2D= 32193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.04D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -784.022620654268 -784.103622153658 -0.081001499390 -784.228007510164 -0.124385356506 -783.955995127294 0.272012382869 -784.229838106065 -0.273842978771 -784.263134125576 -0.033296019511 -784.263237911084 -0.000103785508 -784.263284576121 -0.000046665037 -784.263584393708 -0.000299817587 -784.263582734710 0.000001658998 -784.263585619264 -0.000002884554 -784.263585603478 0.000000015786 -784.263585687208 -0.000000083730 -784.263585696003 -0.000000008794 -784.263585696144 -0.000000000141 -784.263585696148 -0.000000000005 -784.263585696163 -0.000000000015 -784.263585696 17 7.802381453577e+02 -4.449631606883e+03 1.570994136530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957201. IVT= 178150 IEndB= 178150 NGot= 2818572288 MDV= 2477619468 LenX= 2477619468 LenY= 2477567043 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790287. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.53D+02 1.12D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.99D+02 2.90D+00. 114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.31D+00 1.03D-01. 114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.49D-03 4.23D-03. 70 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.46D-07 5.61D-05. 7 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.01D-11 3.88D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.12D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 535 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.635 -12.132 167.696 -9.660 -1.919 134.575 434.490 -27.428 320.363 -26.233 -7.080 258.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2203.400S 2017-08-29T01:09:25.000+02:00 -14.02981 -14.00460 -13.97585 -9.95809 -9.94135 -9.93940 -9.93505 -9.93499 -9.93007 -9.92267 -9.92261 -9.91859 -9.91078 -9.90977 -9.90953 -9.90946 -9.90475 -9.90218 -9.90162 -0.88652 -0.85248 -0.84038 -0.77937 -0.72553 -0.71304 -0.69820 -0.67944 -0.67677 -0.65131 -0.60504 -0.60237 -0.55623 -0.55327 -0.54859 -0.52860 -0.50830 -0.49018 -0.46500 -0.44526 -0.43698 -0.43450 -0.42830 -0.41646 -0.40822 -0.40415 -0.39780 -0.39039 -0.38373 -0.38055 -0.37467 -0.36590 -0.35947 -0.34613 -0.33931 -0.33025 -0.32543 -0.32207 -0.31482 -0.30370 -0.30101 -0.29607 -0.27382 -0.22975 -0.22779 -0.22423 -0.18799 -0.18442 -0.17798 -0.04354 -0.04158 -0.03765 -0.03307 0.06451 0.06640 0.08257 0.08649 0.09065 0.09261 0.09796 0.10286 0.11182 0.11680 0.12138 0.12432 0.12890 0.13729 0.13890 0.14738 0.15112 0.15416 0.15584 0.15961 0.16323 0.16603 0.17338 0.17822 0.18397 0.19158 0.19364 0.20554 0.21046 0.21643 0.22118 0.22822 0.24505 0.25803 0.26049 0.26605 0.26991 0.28035 0.28361 0.28638 0.28993 0.29775 0.30262 0.30358 0.31419 0.32783 0.33161 0.33186 0.33888 0.34159 0.34985 0.35220 0.35701 0.35907 0.36604 0.36759 0.37227 0.38450 0.38524 0.39704 0.40444 0.40679 0.40840 0.41856 0.43062 0.43417 0.44278 0.44603 0.44810 0.44976 0.46521 0.47045 0.48955 0.49374 0.50040 0.50945 0.52332 0.53047 0.55918 0.58539 0.59535 0.60380 0.61484 0.62227 0.62931 0.63614 0.64337 0.65678 0.66095 0.66846 0.68611 0.71419 0.71996 0.75074 0.79423 0.82282 0.83754 0.86132 0.86623 0.89007 0.89782 0.90509 0.91675 0.92417 0.94078 0.95715 0.96194 0.97256 0.98229 0.99136 0.99914 1.02863 1.03728 1.04675 1.05284 1.06724 1.07366 1.08573 1.11702 1.14323 1.14706 1.16137 1.17545 1.19128 1.20398 1.24740 1.25165 1.27738 1.31740 1.33471 1.36603 1.38112 1.48303 1.48846 1.52624 1.54469 1.56111 22.31258 22.33435 22.50297 22.52886 22.53413 22.55208 22.55974 22.57889 22.60034 22.62704 22.66000 22.66436 22.68337 22.68531 22.71910 22.77372 31.52265 31.52926 31.55867 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.091181 -0.162979 -0.024309 -0.368813 -0.357687 -0.388815 -0.378221 -0.488929 0.495168 0.446456 -0.315102 -0.317229 -0.375259 -0.448297 -0.355876 -0.352753 -0.227852 -0.219994 -0.244178 0.234994 0.194303 0.186653 0.212222 0.209708 0.224942 0.222629 0.204251 0.223670 0.196172 0.215369 0.210947 0.262794 0.233278 0.231213 0.231390 0.226207 0.226147 0.228958 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 N N N C C C C C C C C C C C C C C C C -0.091181 -0.162979 -0.024309 0.060484 0.041188 0.045835 0.048659 -0.069087 0.495168 0.446456 -0.099733 -0.106282 -0.112464 -0.215020 -0.124663 -0.121363 -0.001645 0.006153 -0.015220 0.00000 2.03060292e+00 6.06801489e-01 -1.02176660e-01 2.70634807e+02 -1.21318270e+01 1.67696034e+02 -9.65964883e+00 -1.91916676e+00 1.34575303e+02 -10.5207 -0.0007 -0.0005 -0.0004 4.7186 9.6000 15.9019 22.7630 34.4626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2290 21.8373 34.2409 54.9509 65.4390 136.6087 147.9998 194.9883 203.7309 228.2640 260.0403 288.5040 311.9085 366.0241 380.1282 394.4716 406.0821 437.4842 459.7519 474.9709 525.4536 533.0730 599.3432 615.9340 623.7924 660.3216 705.1641 718.7710 730.2368 742.0755 789.8940 802.8316 810.1448 824.4238 842.9097 859.3826 914.9089 922.1099 939.5586 947.1554 958.0878 960.3229 982.4944 989.8348 997.1891 1000.6841 1010.6154 1026.5079 1048.1158 1054.2280 1073.8229 1079.7746 1094.5307 1101.2177 1136.5727 1152.6319 1170.5474 1176.6886 1180.7325 1207.0672 1213.7645 1234.9505 1239.1826 1254.1430 1280.5826 1303.6827 1309.2508 1317.9126 1337.7079 1344.4486 1355.9443 1365.6900 1370.5304 1381.1075 1384.6345 1398.9193 1421.8050 1441.1181 1455.2513 1455.7620 1460.6652 1464.9003 1474.5026 1483.8578 1486.4629 1530.9849 1594.1828 1595.1096 1615.0044 2848.9976 2852.0768 2865.5858 2936.7222 2940.8226 2989.2652 3032.8438 3051.9641 3077.7115 3088.4886 3113.5660 3121.2082 3123.8448 3124.4051 3136.7682 3147.7244 3162.5942 3171.4197 3175.9774 3.8187 4.3886 4.0707 3.4397 4.1299 4.6586 4.0293 3.7223 3.9369 2.1128 3.5677 2.8836 2.5143 4.1910 2.5889 2.0150 2.8438 3.8739 2.9925 2.9439 3.1279 4.0155 4.9579 4.8737 2.6689 6.8606 2.1533 3.8853 2.9353 1.5953 3.1358 1.8262 3.7899 1.2803 1.5777 1.2480 1.4710 3.1934 1.3716 1.9785 4.9201 1.6222 1.3900 5.7550 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