Gaussian 09 GINC-KIMIK2132 CBGUSER 000005087 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.1720999999999 0 1 AuxInfo=1/0/N:19,20,18,16,12,15,17,7,11,8,9,6,14,13,10,5,4,2,3,1/CRV:5.3,6.3,9.3,11.3,13.3,14.3,15.3,18.1/rA:42OO1ONNCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s2s4s5;s9;s9;s1s11;s3s13;s12s14;;s1s16;s16;s18;s3;s6;s7;s7;s8;s8;s4;s5;s11;s12;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2467.inp" -scrdir="/scratch/" chk=000005087.chk nprocshared=8 mem=31GB #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 000005087 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 15 16 16 16 16 17 17 18 18 18 19 19 19 20 20 20 13 17 10 14 20 6 10 26 8 10 27 7 8 21 9 22 23 24 25 11 12 13 28 15 29 14 15 30 17 18 31 32 33 34 19 35 36 37 38 39 40 41 42 1.3623 1.4262 1.2234 1.3622 1.4262 1.4469 1.4028 1.0151 1.442 1.4025 1.0151 1.5226 1.5292 1.0962 1.5057 1.0983 1.0983 1.0949 1.0934 1.3878 1.3877 1.3949 1.0868 1.3948 1.0865 1.3949 1.3949 1.0846 1.522 1.526 1.0974 1.0972 1.0953 1.0977 1.5202 1.0962 1.0962 1.0947 1.0946 1.0945 1.0953 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 14 6 6 10 8 8 10 4 4 4 7 7 8 6 6 6 9 9 22 5 5 5 6 6 24 7 7 11 2 2 4 9 9 13 9 9 15 1 1 11 3 3 13 12 12 14 17 17 17 18 18 31 1 1 1 16 16 33 16 16 16 19 19 35 18 18 18 37 37 38 3 3 3 40 40 41 1 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 20 10 26 26 10 27 27 7 8 21 8 21 21 9 22 23 22 23 23 6 24 25 24 25 25 11 12 12 4 5 5 13 28 28 15 29 29 11 14 14 13 15 15 14 30 30 18 31 32 31 32 32 16 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.0247 117.0337 111.7536 124.4801 123.7147 111.4904 124.4018 123.8445 110.786 103.7263 108.388 112.1865 111.3295 110.1106 111.7839 109.9807 111.4413 107.9675 109.8792 105.5442 104.4742 107.3627 109.6282 111.3514 114.6466 109.0572 119.4881 119.4838 121.028 126.5318 126.5466 106.9211 119.4877 120.8208 119.6913 119.49 121.0465 119.4634 119.4628 120.5445 119.9927 120.5526 119.4426 120.0048 119.9968 115.9463 124.0569 111.6761 109.1811 109.46 110.1965 110.3157 105.8371 108.8532 109.2285 110.8509 109.1911 109.7567 108.9367 111.5042 109.855 109.9057 109.2371 109.0214 107.2142 111.0157 110.9873 110.2684 108.3019 108.0757 108.0853 111.6172 107.0987 111.6293 106.8516 112.3941 106.8675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 17 17 13 13 13 20 20 14 14 14 10 10 10 26 26 26 6 6 26 26 10 10 10 27 27 27 8 8 27 27 4 4 4 8 8 8 21 21 21 4 4 4 7 7 7 21 21 21 6 6 22 22 23 23 7 7 12 12 7 7 11 11 9 9 28 28 9 9 29 29 1 1 11 11 3 3 13 13 18 18 18 31 31 31 32 32 32 17 17 17 31 31 31 32 32 32 16 16 16 35 35 35 36 36 36 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 13 13 17 17 17 14 14 20 20 20 6 6 6 6 6 6 10 10 10 10 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 14 16 33 34 13 15 40 41 42 7 8 21 7 8 21 2 5 2 5 6 24 25 6 24 25 2 4 2 4 9 22 23 9 22 23 9 22 23 5 24 25 5 24 25 5 24 25 11 12 11 12 11 12 13 28 13 28 15 29 15 29 1 14 1 14 14 30 14 30 3 15 3 15 12 30 12 30 1 33 34 1 33 34 1 33 34 19 35 36 19 35 36 19 35 36 37 38 39 37 38 39 37 38 39 -119.9975 60.0556 150.8142 -90.0435 29.9984 179.993 0.0187 63.3486 179.9735 -63.376 109.8885 -10.6758 -127.6882 -67.5785 171.8572 54.8448 -175.9019 4.3511 1.5879 -178.1591 -10.8505 107.4883 -134.171 174.8599 -66.8013 51.5394 -175.2228 4.5242 -0.8955 178.8514 80.1648 -159.9156 -43.2273 -164.4374 -44.5179 72.1705 -40.5284 79.3912 -163.9205 12.5518 -103.0316 132.5611 -107.0609 137.3557 12.9483 128.3528 12.7694 -111.638 -90.0048 90.0522 148.9008 -31.0422 34.2662 -145.6768 -179.9582 -0.1252 -0.0161 179.8169 179.956 -0.1968 0.0139 179.8611 -179.934 0.0132 0.2312 -179.8216 -0.0088 179.9649 -179.8584 0.1152 -0.036 179.9382 -179.9825 -0.0084 179.9806 0.0092 0.0062 -179.9653 -179.3488 61.4856 -57.8632 -57.2342 -176.3999 64.2513 58.1929 -60.9728 179.6785 178.2328 -60.5165 57.2197 56.7038 177.9545 -64.3093 -59.8002 61.4505 179.1866 -60.3366 60.1727 179.9149 178.0537 -61.4369 58.3053 61.1911 -178.2995 -58.5573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 11313 LenP2D= 35223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.58D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00201 0.00416 0.00445 0.00503 0.00522 0.00610 0.00968 0.01338 0.01403 0.01464 0.01580 0.01612 0.02130 0.02158 0.02162 0.02178 0.02194 0.02203 0.02205 0.02249 0.02345 0.03367 0.03619 0.03675 0.04165 0.04248 0.04900 0.04913 0.04933 0.05306 0.05523 0.05549 0.05557 0.05624 0.05645 0.06083 0.06522 0.08145 0.08248 0.08357 0.08823 0.09101 0.09983 0.10713 0.11111 0.12125 0.12205 0.12857 0.13418 0.13525 0.14513 0.15007 0.15742 0.15794 0.15999 0.16000 0.16003 0.16005 0.16011 0.16023 0.16048 0.19098 0.21503 0.21894 0.22068 0.22127 0.22301 0.23209 0.23644 0.24049 0.24625 0.24672 0.25015 0.25263 0.27433 0.29246 0.29834 0.30238 0.30436 0.30778 0.32241 0.33833 0.33883 0.33966 0.33974 0.34004 0.34041 0.34071 0.34108 0.34139 0.34157 0.34204 0.34236 0.34263 0.34280 0.34297 0.34391 0.34455 0.35044 0.35173 0.35271 0.35313 0.36467 0.38337 0.39898 0.41769 0.42922 0.43346 0.44292 0.44883 0.45144 0.45345 0.46752 0.47637 0.48789 0.50112 0.54833 0.57639 0.92744 RFO step: Lambda=-1.13451354D-08. 1 2 0.00118597 0.00000072 0.00000040 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.64950 2.81630 2.38220 2.66080 2.76754 2.78542 2.65385 1.92505 2.77781 2.65527 1.92168 2.95211 2.96601 2.08940 2.87185 2.09387 2.09110 2.09659 2.08831 2.67830 2.67542 2.66941 2.07053 2.66888 2.07243 2.70369 2.67382 2.06787 2.89133 2.92289 2.09192 2.09239 2.08526 2.09676 2.91803 2.09607 2.09651 2.09026 2.09007 2.08900 2.09289 2.07873 2.09243 2.08531 2.04957 1.97170 2.14471 2.10168 1.96304 2.17016 2.09832 1.97332 1.76824 1.93264 1.96161 1.89575 1.93045 1.96624 1.87633 1.88327 1.92061 1.93722 1.87688 1.78638 1.95407 1.95779 1.93087 1.93872 1.89504 2.11201 2.11000 2.06085 2.22354 2.21441 1.84524 2.13008 2.10983 2.04318 2.10989 2.09224 2.08104 2.02554 2.17699 2.07868 2.03878 2.16388 2.08041 2.10606 2.08068 2.09639 1.95252 1.90845 1.89848 1.92012 1.91728 1.86478 1.85889 1.90966 1.90051 1.95306 1.94182 1.89890 1.96220 1.91017 1.91101 1.91083 1.91017 1.85645 1.93669 1.93639 1.94493 1.87815 1.88250 1.88254 1.94522 1.83343 1.94144 1.91402 1.91376 1.91442 -2.39637 0.81366 2.91181 -1.25729 0.81615 3.10397 -0.02170 1.09192 -3.11975 -1.04972 1.76505 -0.33793 -2.38616 -0.99702 -3.10000 1.13495 -2.99343 0.14761 -0.22094 2.92011 -0.33127 1.73700 -2.41056 -3.13181 -1.06354 1.07209 -3.00918 0.13296 -0.19293 2.94921 1.11399 -3.05028 -1.03063 3.10288 -1.06139 0.95826 -1.03850 1.08042 3.10006 0.37829 -1.70632 2.47093 -1.73295 2.46563 0.35969 2.42811 0.34350 -1.76244 -1.61014 1.50327 2.57950 -0.59027 0.50400 -2.66578 3.10242 -0.05466 -0.01176 3.11435 -3.09869 0.04967 0.01552 -3.11930 -3.08745 -0.01022 0.06906 -3.13689 0.00285 3.13404 3.13771 -0.01428 -0.02675 3.09972 -3.09798 0.02849 3.10022 -0.03087 -0.02509 3.12700 3.12283 1.03671 -1.09160 -1.02882 -3.11493 1.03994 1.00172 -1.08439 3.07048 -3.13312 -1.00570 1.02289 1.02522 -3.13054 -1.10195 -1.02288 1.10454 3.13312 -1.03969 1.04731 -3.13786 3.11645 -1.07973 1.01828 1.08796 -3.10822 -1.01020 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 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0.00007 -0.00007 -0.00008 0.00004 0.00003 -0.00004 -0.00007 -0.00008 -0.00003 -0.00006 -0.00006 -0.00009 -0.00012 -0.00012 -0.00017 -0.00020 -0.00016 -0.00018 -0.00021 -0.00017 -0.00015 -0.00018 -0.00014 -0.00052 -0.00051 -0.00049 -0.00048 -0.00049 -0.00048 0.00007 0.00009 0.00007 0.00008 -0.00005 0.00001 -0.00005 0.00002 -0.00015 -0.00005 -0.00016 -0.00007 0.00001 0.00004 -0.00005 -0.00002 0.00010 0.00012 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00005 0.00001 0.00006 0.00005 0.00001 0.00006 0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00011 -0.00012 -0.00012 -0.00013 -0.00014 -0.00014 -0.00011 -0.00012 -0.00012 0.00000 -0.00010 0.00004 -0.00004 -0.00008 0.00005 -0.00002 0.00001 -0.00001 -0.00005 0.00000 -0.00005 0.00007 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00005 0.00003 0.00005 -0.00008 0.00000 0.00008 -0.00005 0.00004 -0.00001 0.00005 -0.00005 0.00006 -0.00001 -0.00005 -0.00005 -0.00001 0.00004 0.00004 -0.00002 0.00000 0.00006 0.00003 -0.00003 0.00003 -0.00006 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00009 -0.00008 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00008 0.00004 0.00000 -0.00003 -0.00006 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 0.00003 0.00003 -0.00003 -0.00008 0.00000 0.00076 0.00078 0.00077 0.00081 0.00080 -0.00068 -0.00075 0.00056 0.00056 0.00060 0.00057 0.00048 0.00052 0.00064 0.00054 0.00059 -0.00015 -0.00016 -0.00024 -0.00024 0.00054 0.00062 0.00059 0.00031 0.00040 0.00037 -0.00027 -0.00026 -0.00007 -0.00007 -0.00007 -0.00006 -0.00004 0.00002 0.00003 0.00005 0.00000 0.00001 0.00003 -0.00058 -0.00066 -0.00061 -0.00062 -0.00071 -0.00066 -0.00063 -0.00071 -0.00066 -0.00102 -0.00108 -0.00101 -0.00106 -0.00102 -0.00108 -0.00002 0.00002 0.00003 0.00008 0.00001 0.00005 -0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00006 -0.00001 0.00002 -0.00010 -0.00003 -0.00009 -0.00002 0.00008 0.00004 0.00001 -0.00003 -0.00018 -0.00027 -0.00016 -0.00018 -0.00027 -0.00017 -0.00017 -0.00026 -0.00016 -0.00057 -0.00057 -0.00058 -0.00056 -0.00056 -0.00058 -0.00058 -0.00057 -0.00059 -0.00019 -0.00021 -0.00020 -0.00018 -0.00020 -0.00020 -0.00018 -0.00019 -0.00019 2.64950 2.81620 2.38224 2.66077 2.76746 2.78546 2.65383 1.92506 2.77779 2.65522 1.92168 2.95206 2.96608 2.08941 2.87186 2.09388 2.09109 2.09657 2.08833 2.67832 2.67541 2.66939 2.07053 2.66887 2.07243 2.70371 2.67382 2.06788 2.89135 2.92291 2.09192 2.09239 2.08528 2.09678 2.91804 2.09606 2.09652 2.09026 2.09008 2.08900 2.09291 2.07872 2.09245 2.08526 2.04960 1.97175 2.14464 2.10169 1.96312 2.17011 2.09836 1.97331 1.76829 1.93260 1.96167 1.89574 1.93041 1.96619 1.87633 1.88330 1.92065 1.93720 1.87688 1.78645 1.95410 1.95776 1.93090 1.93866 1.89501 2.11200 2.11001 2.06085 2.22352 2.21439 1.84527 2.13007 2.10983 2.04318 2.10990 2.09223 2.08103 2.02563 2.17691 2.07867 2.03877 2.16389 2.08042 2.10605 2.08074 2.09635 1.95251 1.90845 1.89849 1.92013 1.91727 1.86479 1.85897 1.90970 1.90051 1.95303 1.94175 1.89887 1.96222 1.91015 1.91102 1.91084 1.91016 1.85645 1.93668 1.93639 1.94494 1.87815 1.88250 1.88254 1.94527 1.83346 1.94147 1.91399 1.91369 1.91442 -2.39561 0.81443 2.91258 -1.25648 0.81695 3.10329 -0.02245 1.09248 -3.11918 -1.04912 1.76562 -0.33745 -2.38563 -0.99638 -3.09946 1.13554 -2.99359 0.14745 -0.22117 2.91986 -0.33073 1.73762 -2.40997 -3.13150 -1.06314 1.07246 -3.00944 0.13270 -0.19300 2.94915 1.11392 -3.05034 -1.03067 3.10290 -1.06136 0.95831 -1.03850 1.08042 3.10009 0.37770 -1.70699 2.47031 -1.73357 2.46492 0.35904 2.42748 0.34279 -1.76310 -1.61116 1.50219 2.57850 -0.59134 0.50297 -2.66686 3.10240 -0.05463 -0.01173 3.11442 -3.09868 0.04972 0.01548 -3.11931 -3.08743 -0.01021 0.06904 -3.13693 0.00287 3.13410 3.13770 -0.01426 -0.02684 3.09969 -3.09807 0.02847 3.10030 -0.03083 -0.02508 3.12697 3.12265 1.03645 -1.09177 -1.02900 -3.11520 1.03977 1.00155 -1.08465 3.07032 -3.13369 -1.00626 1.02231 1.02466 -3.13110 -1.10253 -1.02346 1.10397 3.13254 -1.03989 1.04711 -3.13806 3.11626 -1.07993 1.01809 1.08779 -3.10841 -1.01039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000005 0.004905 0.001186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.110336e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 15 16 16 16 16 17 17 18 18 18 19 19 19 20 20 20 13 17 10 14 20 6 10 26 8 10 27 7 8 21 9 22 23 24 25 11 12 13 28 15 29 14 15 30 17 18 31 32 33 34 19 35 36 37 38 39 40 41 42 1.4021 1.4903 1.2606 1.408 1.4645 1.474 1.4044 1.0187 1.47 1.4051 1.0169 1.5622 1.5695 1.1057 1.5197 1.108 1.1066 1.1095 1.1051 1.4173 1.4158 1.4126 1.0957 1.4123 1.0967 1.4307 1.4149 1.0943 1.53 1.5467 1.107 1.1072 1.1035 1.1096 1.5442 1.1092 1.1094 1.1061 1.106 1.1054 1.1075 1.1 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 14 6 6 10 8 8 10 4 4 4 7 7 8 6 6 6 9 9 22 5 5 5 6 6 24 7 7 11 2 2 4 9 9 13 9 9 15 1 1 11 3 3 13 12 12 14 17 17 17 18 18 31 1 1 1 16 16 33 16 16 16 19 19 35 18 18 18 37 37 38 3 3 3 40 40 41 1 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 20 10 26 26 10 27 27 7 8 21 8 21 21 9 22 23 22 23 23 6 24 25 24 25 25 11 12 12 4 5 5 13 28 28 15 29 29 11 14 14 13 15 15 14 30 30 18 31 32 31 32 32 16 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.4797 117.4318 112.9702 122.8831 120.4175 112.474 124.341 120.2251 113.0631 101.3128 110.7322 112.392 108.6185 110.6069 112.6572 107.5059 107.9033 110.0429 110.9945 107.537 102.3522 111.96 112.1733 110.6306 111.0806 108.5776 121.0094 120.8939 118.0778 127.3996 126.8761 105.7243 122.0443 120.8845 117.0655 120.8877 119.8763 119.2349 116.0548 124.7323 119.0996 116.8138 123.9813 119.1988 120.6686 119.2141 120.1146 111.871 109.3461 108.7752 110.0151 109.8519 106.8438 106.5066 109.4153 108.8913 111.902 111.2579 108.7991 112.4261 109.4444 109.4929 109.4826 109.4446 106.3669 110.9643 110.9471 111.4363 107.6103 107.8592 107.8618 111.453 105.0477 111.2364 109.6653 109.6505 109.6879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 17 17 13 13 13 20 20 14 14 14 10 10 10 26 26 26 6 6 26 26 10 10 10 27 27 27 8 8 27 27 4 4 4 8 8 8 21 21 21 4 4 4 7 7 7 21 21 21 6 6 22 22 23 23 7 7 12 12 7 7 11 11 9 9 28 28 9 9 29 29 1 1 11 11 3 3 13 13 18 18 18 31 31 31 32 32 32 17 17 17 31 31 31 32 32 32 16 16 16 35 35 35 36 36 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 13 13 17 17 17 14 14 20 20 20 6 6 6 6 6 6 10 10 10 10 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 14 16 33 34 13 15 40 41 42 7 8 21 7 8 21 2 5 2 5 6 24 25 6 24 25 2 4 2 4 9 22 23 9 22 23 9 22 23 5 24 25 5 24 25 5 24 25 11 12 11 12 11 12 13 28 13 28 15 29 15 29 1 14 1 14 14 30 14 30 3 15 3 15 12 30 12 30 1 33 34 1 33 34 1 33 34 19 35 36 19 35 36 19 35 36 37 38 39 37 38 39 37 38 -137.3018 46.619 166.8342 -72.0374 46.7621 177.8444 -1.2433 62.5624 -178.7483 -60.1447 101.13 -19.3618 -136.7167 -57.1253 -177.617 65.028 -171.5111 8.4573 -12.6588 167.3097 -18.9805 99.5228 -138.1147 -179.4395 -60.9363 61.4263 -172.4132 7.6181 -11.0538 168.9775 63.8271 -174.768 -59.0508 177.7819 -60.8132 54.904 -59.5017 61.9032 177.6204 21.6741 -97.7651 141.5736 -99.2906 141.2702 20.6089 139.1203 19.6811 -100.9802 -92.2542 86.1309 147.7947 -33.8202 28.8769 -152.738 177.7555 -3.1316 -0.6738 178.4391 -177.5419 2.8461 0.8894 -178.7227 -176.8981 -0.5854 3.9569 -179.7305 0.1632 179.5672 179.7777 -0.8183 -1.5325 177.6009 -177.5011 1.6323 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 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4.399718 2.191602 1.109557 2.837872 4.270278 4.350026 7.469114 6.664971 6.005976 9.339587 8.599499 6.295036 9.371962 3.934861 6.090042 5.092209 2.520351 3.093373 1.799410 0.000000 4.124280 9.950756 4.804908 9.272607 10.986456 9.769290 8.942544 11.122934 7.655087 9.987387 6.412888 7.866871 5.236834 5.579981 6.952739 2.182866 2.774776 1.109191 2.181103 5.744466 10.058473 9.663329 8.864629 11.956470 11.425297 8.423883 11.787416 6.484993 8.912642 7.458866 3.101276 2.540155 2.590086 3.169265 0.000000 4.141451 9.777116 5.238502 9.148917 10.606127 9.516055 8.490912 10.753637 7.334207 9.759176 6.112630 7.685428 5.161044 5.692443 6.965238 2.183667 2.783427 1.109425 2.180787 6.294375 9.937925 9.134365 8.254996 11.683972 10.903437 8.428653 11.356474 6.063869 8.706918 7.570515 2.542319 3.100686 3.147053 2.617102 1.776132 0.000000 5.142924 9.579050 7.064685 9.578179 10.837673 10.246687 9.426326 11.317167 8.499080 9.878769 7.127268 9.169878 6.437922 7.338229 8.661674 2.831235 4.253552 2.197754 1.106117 8.293304 10.833047 10.234096 8.988833 12.276201 11.558806 8.858810 11.439175 6.713871 10.239744 9.430980 2.621613 3.165325 4.819060 4.483331 3.107282 2.547639 0.000000 5.133292 9.764111 6.749517 9.703022 11.218242 10.488854 9.841859 11.676073 8.783094 10.111928 7.392176 9.326687 6.502929 7.253621 8.654298 2.834362 4.250437 2.197463 1.106020 7.882801 10.949407 10.715534 9.559468 12.542863 12.060115 8.860286 11.875671 7.103575 10.419466 9.343268 3.173794 2.621200 4.475015 4.829734 2.544702 3.106815 1.785224 0.000000 5.938317 11.017994 7.226737 10.797757 12.243259 11.409457 10.557163 12.602303 9.458905 11.252862 8.125873 9.909540 7.192132 7.812759 9.174734 3.533827 4.745809 2.203210 1.105449 8.241196 11.875077 11.316928 10.249527 13.522612 12.857082 10.007607 12.914899 7.909591 10.972389 9.786360 3.826533 3.824937 4.946424 4.965358 2.529115 2.525722 1.787595 1.787547 0.000000 4.862013 9.786107 2.134904 7.808851 9.674689 7.483489 6.664203 8.976502 5.224873 9.103142 5.154938 4.229228 4.134216 2.789037 2.872368 6.167217 4.700322 6.644619 8.170004 1.107508 7.144207 6.832101 7.306597 9.467295 9.149324 7.213335 10.678695 6.148582 4.729580 2.334637 6.836886 6.544401 4.078388 4.543819 6.234330 6.544124 8.721733 8.490976 8.664900 0.000000 4.752380 10.062973 2.047278 8.308846 10.357478 8.285888 7.639988 9.842056 6.135312 9.569130 5.737109 5.356925 4.464754 3.331503 3.949559 5.644974 4.390600 5.983853 7.414667 1.100016 7.974598 8.017187 8.220995 10.327264 10.171366 7.543224 11.357742 6.608466 6.022927 3.639247 6.526646 5.807703 3.453125 4.579830 5.342239 6.118463 8.137085 7.567853 7.861270 1.804596 0.000000 4.810940 9.140747 2.132043 7.171366 9.225665 7.029975 6.573751 8.571825 5.158870 8.518306 5.096242 4.181497 4.097956 2.768451 2.852578 6.375624 4.996116 7.074176 8.508084 1.107269 6.551215 6.889740 7.330198 8.927227 8.947544 6.488872 10.240477 6.089813 4.689164 2.350901 7.100801 6.452838 4.286364 5.217682 6.609964 7.246945 9.102013 8.602311 9.115524 1.810355 1.804652 0.000000 0.4334011 0.1475339 0.1163667 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 237 237 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 11247 LenP2D= 34948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.23D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -918.338829596090 -918.369775746029 -0.030946149940 -918.645077708608 -0.275301962578 -918.581325369769 0.063752338839 -918.742213889813 -0.160888520044 -918.753977666179 -0.011763776366 -918.755021211350 -0.001043545170 -918.755182364221 -0.000161152871 -918.755188863295 -0.000006499074 -918.755300685237 -0.000111821942 -918.755300809245 -0.000000124008 -918.755301055031 -0.000000245786 -918.755301170938 -0.000000115906 -918.755301197992 -0.000000027055 -918.755301199344 -0.000000001352 -918.755301199449 -0.000000000105 -918.755301199447 0.000000000002 -918.755301199 17 9.157687433183e+02 -5.204919906280e+03 1.839861738635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 4160749568 MDV= 3713827916 LenX= 3713827916 LenY= 3713767939 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.66194598e-01 -2.52561903e+00 -1.20289537e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009835682 0.024069888 0.020669139 -0.005080482 0.050882431 0.020450635 0.030242892 0.016883768 0.013941841 -0.011804394 0.008101131 0.004202068 0.007874952 0.014406410 0.002434417 0.008104033 -0.005325564 0.000681573 0.010348155 -0.011118162 -0.012696998 -0.024742552 -0.004182092 -0.001336468 -0.024769477 0.009721861 -0.012395579 0.001854644 -0.027035002 -0.010488078 0.006739679 0.004906704 0.005915111 0.002373467 -0.009190775 0.001573043 -0.004181301 0.002709704 -0.001088055 -0.012755089 -0.025573995 -0.007453761 -0.016487454 -0.009777473 -0.007097829 -0.004946854 -0.001447512 0.000026829 0.026770834 0.005849798 -0.003302673 -0.001581591 0.000744093 0.001673591 0.004936281 0.002750321 -0.001838352 0.016117013 -0.011641334 0.005549420 0.002656304 -0.009653110 -0.002261333 -0.004442003 -0.005064709 -0.003132873 -0.004664024 0.006469444 0.001401565 -0.002541421 -0.013541189 0.001031292 0.004770387 -0.007467536 -0.006765229 -0.000920060 0.002385858 0.000141026 0.001517336 0.003268864 0.002934263 0.001693110 0.005654589 -0.000451188 -0.004857183 -0.002947582 -0.003201964 0.006249044 -0.003854065 0.002198885 -0.004433102 0.004076917 -0.003735262 0.001281068 0.000493905 0.006651148 0.005208102 -0.007118714 0.000605077 -0.001300162 -0.003080363 -0.007468398 0.004988155 -0.006092641 0.002338954 -0.000666045 -0.003809304 -0.007394899 -0.004208319 0.005197370 -0.002497866 0.000795995 0.003191250 0.006478579 0.006658681 0.003094124 -0.002947687 -0.004595298 -0.005064240 -0.006451616 0.005053075 0.003554639 0.002496609 -0.007420710 -0.005427707 0.000611042 0.050882431 0.010192451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.783065915304 -918.783074100253 -0.000008184949 -918.783073987558 0.000000112695 -918.783074152846 -0.000000165287 -918.783074162080 -0.000000009234 -918.783074164853 -0.000000002773 -918.783074165143 -0.000000000290 -918.783074165113 0.000000000030 -918.783074165 8 9.142811393500e+02 -5.162765592074e+03 1.819817493702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 4160749568 MDV= 3713827916 LenX= 3713827916 LenY= 3713767939 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799111 -18.774029 -18.712730 -14.009499 -14.005599 -10.007718 -9.967342 -9.960520 -9.958054 -9.953357 -9.945274 -9.936161 -9.913794 -9.911341 -9.905998 -9.905896 -9.901361 -9.892356 -9.886110 -9.879717 -0.975949 -0.945165 -0.943839 -0.871365 -0.799615 -0.778817 -0.722289 -0.714445 -0.683429 -0.680470 -0.654625 -0.638471 -0.609307 -0.569796 -0.563461 -0.556830 -0.551960 -0.519276 -0.514870 -0.483329 -0.465098 -0.452118 -0.440191 -0.430651 -0.426566 -0.424388 -0.418914 -0.406010 -0.399527 -0.397883 -0.385406 -0.381543 -0.377867 -0.367454 -0.353920 -0.349458 -0.342364 -0.341524 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-0.30106 -0.04015 0.39852 0.33913 -0.31322 -1.35772 -0.14101 0.32215 0.40953 0.24514 -0.02634 -0.03360 -0.26801 0.45362 0.12283 -0.13707 0.02237 -0.16809 -0.45283 0.30240 0.65969 -0.71814 -0.36512 -1.47235 -0.80016 -0.62050 0.29219 -0.04442 0.03531 0.02888 0.01245 0.19938 0.19116 0.42904 0.11497 -0.01627 -0.00392 0.08425 -0.05122 -0.11181 0.18203 -0.20268 -0.05367 -0.20909 0.16583 -0.02482 -0.08361 -0.16523 -0.01644 -0.31384 0.25194 -0.00816 0.00169 -0.00381 0.05691 -0.17314 -0.00557 0.00248 0.02575 0.01932 0.00852 0.00661 -0.00244 0.00205 0.01638 0.01004 0.00109 -0.00046 0.04754 0.00529 -0.00272 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13232 0.85939 0.94103 0.91362 1.00945 1.14592 1.27438 0.20292 0.35891 0.44990 1.13251 0.85923 0.97290 0.84163 1.21955 1.05173 1.11446 0.43398 0.26584 0.38068 1.13232 0.85937 0.94249 0.90741 1.08792 1.06840 1.27530 0.30609 0.25261 0.45003 1.15914 0.83124 0.82090 0.71622 1.03958 0.96631 1.11231 0.29128 0.11657 0.35105 1.15912 0.83130 0.82147 0.69089 1.03238 0.96012 1.12935 0.25707 0.11774 0.37605 1.17441 0.81412 0.73644 0.55955 0.85463 0.87516 0.84106 0.02370 0.11432 0.08209 1.17427 0.81410 0.72312 0.69756 0.86659 0.93610 0.87415 0.10384 0.25262 0.14287 1.17432 0.81427 0.73277 0.64244 0.90381 0.77727 0.95062 0.14544 0.05525 0.20243 1.17437 0.81400 0.75203 0.38960 0.88790 0.91173 0.78990 -0.13925 -0.30500 0.17558 1.17452 0.81446 0.79235 0.13234 0.82496 0.86254 0.80123 0.18198 0.08147 0.15941 1.17435 0.81396 0.74679 0.57950 0.89351 0.94284 0.79199 0.13770 0.24002 0.24829 1.17436 0.81403 0.74562 0.57410 0.90120 0.92222 0.79672 0.17409 0.09954 0.24614 1.17440 0.81394 0.76695 0.32624 0.88160 0.82957 0.83344 -0.01092 -0.02401 0.17535 1.17441 0.81394 0.76804 0.34641 0.77682 0.93715 0.82891 0.01362 -0.04472 0.18761 1.17431 0.81408 0.74549 0.53192 0.90014 0.92488 0.81264 0.04793 0.12916 0.25731 1.17428 0.81422 0.72616 0.61144 0.87197 0.86762 0.92648 0.08741 0.08853 0.20323 1.17445 0.81412 0.74779 0.62686 0.69190 0.94128 0.93829 0.04706 0.10278 0.17833 1.17430 0.81432 0.72402 0.60624 0.86223 0.87469 0.91362 0.10011 0.09765 0.17568 1.17426 0.81437 0.72524 0.68480 0.91222 0.86943 0.91807 0.21513 0.14359 0.23006 1.17435 0.81430 0.74823 0.68677 0.95462 0.72186 0.95698 0.21842 0.07276 0.18776 0.51809 0.23576 0.51244 0.28191 0.51096 0.25927 0.51532 0.25705 0.51529 0.26107 0.48883 0.17284 0.49220 0.19089 0.51080 0.21235 0.51638 0.25427 0.51585 0.24760 0.51201 0.28190 0.51110 0.28085 0.51285 0.25515 0.51528 0.29523 0.51387 0.29279 0.51386 0.29448 0.51067 0.27672 0.51065 0.27633 0.51131 0.27408 0.51176 0.26769 0.51309 0.24290 0.51134 0.26323 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.287862 -0.272502 -0.281949 -0.404611 -0.375495 -0.075477 -0.585216 -0.398637 0.549122 0.174743 -0.568941 -0.448004 0.233434 0.197817 -0.337864 -0.371335 -0.262849 -0.342859 -0.687179 -0.536049 0.246151 0.205649 0.229772 0.227634 0.223640 0.338331 0.316909 0.276851 0.229349 0.236550 0.206090 0.208054 0.231996 0.189497 0.193331 0.191660 0.212618 0.213017 0.214614 0.220552 0.244011 0.225435 0.00000 5.14894673e-01 -2.54204939e+00 -1.06043013e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3087 -6.4612 -2.6953 7.1222 -96.6018 -118.5516 -123.7966 9.1121 12.4112 -9.6276 16.3815 -5.5682 -10.8132 9.1121 12.4112 -9.6276 -102.0045 -105.3446 21.8475 58.6512 -58.5333 -42.3743 -1.0408 -8.5088 -5.6954 14.8494 -7815.0795 -2854.7946 -476.7891 -263.1406 276.5113 -245.0086 -120.4479 46.6208 -38.4652 -1964.2049 -1580.5065 -588.3746 -143.2540 127.4954 -50.0314 0 -918.7830742 8.481E-9 1.202E-5 12.1792298,-4.1398507,-8.0393791,6.774601,9.2274211,-7.1578891 C01 [X(C15H22N2O3)] 0.5148947 -2.5420494 -1.0604301 @ 0.000044935 -0.000008269 -0.000022006 0.000004861 0.000039993 0.000008017 0.000003452 -0.000012915 -0.000006246 -0.000001670 0.000027450 0.000000626 0.000007285 0.000005671 0.000009874 0.000008980 -0.000011324 -0.000008518 0.000009301 0.000004347 -0.000003679 -0.000013278 0.000015916 -0.000002870 -0.000008505 -0.000010415 -0.000002523 -0.000007389 -0.000052716 -0.000036401 0.000014593 0.000004274 -0.000003552 -0.000000840 0.000010262 0.000008912 -0.000013170 0.000010946 0.000006329 -0.000002915 -0.000010530 0.000014021 -0.000006972 -0.000001181 -0.000000807 0.000007210 0.000000662 0.000002048 -0.000060242 0.000001687 0.000027493 0.000002153 -0.000001377 0.000003873 0.000005075 -0.000004734 -0.000002378 -0.000003804 0.000022643 0.000014238 -0.000005991 0.000004602 -0.000000038 -0.000000883 -0.000000271 -0.000002079 0.000000784 -0.000000062 -0.000000024 0.000000232 0.000005682 -0.000009358 0.000004589 0.000002988 -0.000008483 -0.000000199 0.000003046 -0.000006832 0.000001684 0.000002503 -0.000011364 -0.000000761 -0.000000999 -0.000000964 -0.000002342 -0.000000592 0.000001710 0.000000985 0.000001321 0.000006809 0.000001176 -0.000005336 -0.000000066 0.000003373 -0.000000877 -0.000000652 0.000002970 -0.000004836 0.000000052 0.000008576 -0.000001961 -0.000003207 0.000001421 -0.000003878 0.000002635 0.000002454 -0.000006368 0.000001782 0.000004756 -0.000005514 -0.000001133 0.000001071 -0.000002244 -0.000000056 0.000003945 -0.000005282 0.000003106 -0.000002534 -0.000006900 0.000007492 -0.000005991 -0.000001862 0.000008356 -0.000008373 -0.000003551 0.000005863 256.1720999999999 AuxInfo=1/0/N:19,20,18,16,12,15,17,7,11,8,9,6,14,13,10,5,4,2,3,1/CRV:5.3,6.3,9.3,11.3,13.3,14.3,15.3,18.1/rA:42OO1ONNCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s2s4s5;s9;s9;s1s11;s3s13;s12s14;;s1s16;s16;s18;s3;s6;s7;s7;s8;s8;s4;s5;s11;s12;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000005087 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:19,20,18,16,12,15,17,7,11,8,9,6,14,13,10,5,4,2,3,1/CRV:5.3,6.3,9.3,11.3,13.3,14.3,15.3,18.1/rA:42OO1ONNCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s2s4s5;s9;s9;s1s11;s3s13;s12s14;;s1s16;s16;s18;s3;s6;s7;s7;s8;s8;s4;s5;s11;s12;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4035.inp" -scrdir="/scratch/" chk=000005087-Freq.chk nprocshared=8 mem=31GB #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 000005087 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000281 0.000062 0.071230 0.026401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.291010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.8839116087 244 568 244 75 75 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:19,20,18,16,12,15,17,7,11,8,9,6,14,13,10,5,4,2,3,1/CRV:5.3,6.3,9.3,11.3,13.3,14.3,15.3,18.1/rA:42OO1ONNCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s2s4s5;s9;s9;s1s11;s3s13;s12s14;;s1s16;s16;s18;s3;s6;s7;s7;s8;s8;s4;s5;s11;s12;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.215004 0.000000 2.866778 8.165342 0.000000 5.192861 2.389947 6.472562 0.000000 6.971093 2.385227 8.462153 2.239664 0.000000 5.650253 3.615150 6.501731 1.473979 2.368823 0.000000 4.939357 4.465842 5.784929 2.533207 3.311157 1.562188 0.000000 7.022415 3.604825 8.045489 2.354513 1.469951 1.569544 2.602302 0.000000 3.712451 5.118253 4.266782 3.090958 4.546930 2.564968 1.519719 3.959550 0.000000 6.023260 1.260606 7.674041 1.404357 1.405109 2.400098 3.375395 2.390434 4.212028 0.000000 2.387672 4.951152 3.712150 3.381648 5.002678 3.438547 2.556862 4.803762 1.417294 4.350320 0.000000 4.231375 6.317174 3.770000 4.093008 5.633841 3.381043 2.554095 4.790420 1.415770 5.358182 2.429400 0.000000 1.402053 6.012948 2.418064 4.510482 6.330460 4.669117 3.866241 6.121996 2.475604 5.546311 1.412589 2.833649 0.000000 2.509683 7.060301 1.408037 5.242581 7.146994 5.155604 4.379822 6.681901 2.860820 6.456597 2.451159 2.456663 1.430733 0.000000 3.771244 7.183759 2.492311 5.061814 6.838624 4.617115 3.854954 6.104283 2.460071 6.368005 2.808195 1.412311 2.454416 1.414923 0.000000 2.420285 7.858823 4.328642 7.339658 8.927517 7.921183 7.143501 9.181494 6.014458 7.932188 4.654056 6.535710 3.737219 4.568475 5.930768 0.000000 1.490320 7.634303 2.888516 6.665574 8.381484 7.037383 6.174220 8.404959 4.883967 7.474852 3.648107 5.195471 2.498673 3.110673 4.472592 1.530026 0.000000 3.821338 9.384096 5.096972 8.862235 10.424438 9.378818 8.506908 10.646853 7.330559 9.461784 6.028383 7.719936 5.019485 5.613083 6.973800 1.546729 2.548824 0.000000 4.988381 9.919205 6.558110 9.738458 11.183160 10.396334 9.599768 11.574850 8.536617 10.171129 7.172930 9.062757 6.294213 7.028375 8.399906 2.568870 3.927857 1.544157 0.000000 4.330036 9.306635 1.464518 7.429840 9.431909 7.298900 6.636212 8.843529 5.149566 8.721868 4.904957 4.287719 3.752320 2.455069 2.876471 5.649567 4.243379 6.212910 7.690583 0.000000 5.979996 4.411133 6.360149 2.132826 3.247656 1.105660 2.183075 2.215289 2.797536 3.242297 3.846442 3.144385 4.875677 5.069444 4.326964 8.349859 7.339475 9.781102 10.882467 6.963763 0.000000 5.779145 5.382539 6.282383 3.453312 3.842462 2.170143 1.108030 2.818506 2.165987 4.220033 3.407912 2.712230 4.603697 4.885079 4.101814 7.961787 6.901134 9.249157 10.403293 6.965589 2.495456 0.000000 4.955796 4.139855 6.270839 2.761972 3.072649 2.174334 1.106561 2.776494 2.176931 3.189879 2.710750 3.429383 4.108219 4.896937 4.611614 6.944658 6.154624 8.303391 9.282890 7.271392 3.081880 1.786368 0.000000 7.833678 4.144548 8.638281 2.938255 2.147423 2.218444 3.469176 1.109468 4.712875 3.008755 5.645052 5.328142 6.885615 7.308047 6.618441 10.060104 9.240125 11.538957 12.488750 9.318881 2.376167 3.542961 3.826001 0.000000 7.390307 4.420981 8.368592 3.252320 2.146650 2.220900 2.631709 1.105084 4.130898 3.253919 5.076708 4.926768 6.436463 6.969138 6.311470 9.498917 8.686480 10.906723 11.862677 9.142980 2.844696 2.485280 2.663448 1.798150 0.000000 4.394038 2.696529 5.719122 1.018695 3.195864 2.200181 2.902998 3.344169 2.941849 2.111536 2.901497 3.894596 3.819986 4.590115 4.616833 6.539312 5.882405 8.067835 8.947642 6.730147 2.627385 3.922696 3.169384 3.897625 4.186830 0.000000 7.839397 2.682771 9.447120 3.195336 1.016909 3.360320 4.238800 2.209378 5.522919 2.108794 5.935563 6.625251 7.271389 8.136233 7.844341 9.686697 9.233213 11.175604 11.850994 10.439281 4.188830 4.676557 3.881273 2.639815 2.642962 4.112893 0.000000 2.544005 4.300160 4.562468 3.230238 4.604241 3.562418 2.786942 4.713644 2.191681 3.881107 1.095677 3.434325 2.145784 3.427886 3.903269 4.504710 3.830029 5.943035 6.906551 5.856557 4.226263 3.754525 2.524037 5.653980 4.996769 2.801888 5.447488 0.000000 5.327954 6.775718 4.657563 4.454259 5.747799 3.444240 2.765559 4.670165 2.180356 5.695360 3.429001 1.096681 3.930180 3.442855 2.170306 7.623704 6.267748 8.782930 10.140703 4.925315 2.991727 2.523133 3.764804 5.053495 4.700618 4.455709 6.706283 4.352842 0.000000 4.679051 8.146588 2.759989 5.945378 7.705571 5.402201 4.720876 6.849181 3.443116 7.291133 3.902369 2.168096 3.450480 2.180161 1.094270 6.697835 5.196421 7.608395 9.082951 2.545466 4.941176 4.796999 5.556634 7.249410 7.029692 5.529159 8.712075 4.997513 2.482045 0.000000 2.641257 7.367388 5.010059 7.060712 8.430644 7.658713 6.843067 8.792379 5.893078 7.492445 4.509928 6.619343 3.901061 4.969292 6.234963 1.106996 2.165318 2.188581 2.811083 6.400146 8.220736 7.676389 6.481953 9.733417 9.055786 6.351053 9.120973 4.128262 7.692923 7.106292 0.000000 2.619493 7.600325 4.558554 7.225084 8.909083 7.976290 7.401271 9.245407 6.293229 7.791885 4.914506 6.834325 4.005966 4.844751 6.225817 1.107247 2.158123 2.186672 2.807590 5.863450 8.371179 8.304086 7.247522 10.063882 9.682889 6.349465 9.656772 4.730298 7.930159 6.991756 1.778138 0.000000 2.128857 8.292889 2.305533 7.167509 9.038061 7.513021 6.726661 8.964498 5.322707 8.098212 4.220645 5.373651 2.876986 3.014267 4.402873 2.195042 1.103473 2.819902 4.256476 3.499062 7.666322 7.411622 6.861420 9.719110 9.294112 6.327888 9.933232 4.598678 6.410299 4.940115 3.099310 2.534693 0.000000 2.126724 8.041455 3.108182 6.965166 8.526354 7.138485 6.069355 8.457881 4.808669 7.771440 3.704129 5.071844 2.699176 3.196322 4.399718 2.191602 1.109557 2.837872 4.270278 4.350026 7.469114 6.664971 6.005976 9.339587 8.599499 6.295036 9.371962 3.934860 6.090042 5.092209 2.520351 3.093373 1.799410 0.000000 4.124280 9.950756 4.804908 9.272607 10.986456 9.769290 8.942544 11.122934 7.655087 9.987387 6.412887 7.866871 5.236835 5.579981 6.952739 2.182867 2.774776 1.109191 2.181103 5.744466 10.058473 9.663329 8.864629 11.956470 11.425297 8.423883 11.787416 6.484993 8.912642 7.458866 3.101275 2.540155 2.590087 3.169264 0.000000 4.141451 9.777116 5.238502 9.148917 10.606127 9.516055 8.490913 10.753637 7.334207 9.759176 6.112630 7.685427 5.161045 5.692443 6.965238 2.183667 2.783428 1.109426 2.180787 6.294375 9.937925 9.134366 8.254996 11.683973 10.903437 8.428653 11.356474 6.063869 8.706918 7.570514 2.542320 3.100686 3.147053 2.617102 1.776132 0.000000 5.142925 9.579050 7.064685 9.578179 10.837673 10.246687 9.426326 11.317167 8.499080 9.878769 7.127268 9.169878 6.437922 7.338229 8.661674 2.831235 4.253552 2.197754 1.106117 8.293305 10.833047 10.234096 8.988833 12.276201 11.558806 8.858810 11.439175 6.713871 10.239744 9.430980 2.621613 3.165325 4.819060 4.483331 3.107282 2.547640 0.000000 5.133292 9.764110 6.749517 9.703022 11.218242 10.488853 9.841859 11.676073 8.783093 10.111927 7.392175 9.326686 6.502929 7.253621 8.654298 2.834361 4.250436 2.197463 1.106020 7.882801 10.949407 10.715534 9.559467 12.542863 12.060114 8.860286 11.875670 7.103575 10.419466 9.343267 3.173793 2.621199 4.475015 4.829734 2.544702 3.106815 1.785223 0.000000 5.938316 11.017994 7.226737 10.797757 12.243259 11.409456 10.557163 12.602303 9.458904 11.252862 8.125873 9.909540 7.192132 7.812759 9.174734 3.533827 4.745809 2.203209 1.105449 8.241196 11.875077 11.316928 10.249527 13.522612 12.857081 10.007607 12.914899 7.909590 10.972389 9.786360 3.826533 3.824936 4.946423 4.965358 2.529115 2.525722 1.787595 1.787547 0.000000 4.862013 9.786107 2.134904 7.808852 9.674689 7.483489 6.664204 8.976502 5.224874 9.103142 5.154938 4.229228 4.134217 2.789037 2.872367 6.167218 4.700323 6.644620 8.170004 1.107507 7.144208 6.832101 7.306597 9.467295 9.149324 7.213335 10.678695 6.148583 4.729580 2.334637 6.836886 6.544401 4.078389 4.543820 6.234330 6.544124 8.721734 8.490976 8.664900 0.000000 4.752380 10.062973 2.047279 8.308847 10.357478 8.285889 7.639988 9.842057 6.135312 9.569130 5.737109 5.356925 4.464754 3.331504 3.949559 5.644975 4.390600 5.983854 7.414667 1.100017 7.974599 8.017188 8.220995 10.327264 10.171367 7.543224 11.357742 6.608467 6.022927 3.639247 6.526646 5.807703 3.453125 4.579830 5.342239 6.118462 8.137085 7.567852 7.861270 1.804597 0.000000 4.810940 9.140746 2.132042 7.171366 9.225664 7.029974 6.573750 8.571825 5.158870 8.518305 5.096241 4.181496 4.097956 2.768451 2.852577 6.375624 4.996116 7.074176 8.508084 1.107269 6.551215 6.889740 7.330198 8.927227 8.947543 6.488871 10.240476 6.089813 4.689164 2.350900 7.100801 6.452838 4.286364 5.217682 6.609964 7.246945 9.102013 8.602310 9.115524 1.810355 1.804653 0.000000 C15H22N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:19,20,18,16,12,15,17,7,11,8,9,6,14,13,10,5,4,2,3,1/CRV:5.3,6.3,9.3,11.3,13.3,14.3,15.3,18.1/rA:42OO1ONNCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s2s4s5;s9;s9;s1s11;s3s13;s12s14;;s1s16;s16;s18;s3;s6;s7;s7;s8;s8;s4;s5;s11;s12;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4334011 0.1475339 0.1163667 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= 13530 NPrTT= 68382 LenC2= 11247 LenP2D= 34948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.23D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -918.394569086483 -918.375680347442 0.018888739040 -918.661828755202 -0.286148407759 -918.552395174080 0.109433581121 -918.747439244712 -0.195044070631 -918.781644494726 -0.034205250014 -918.782776103665 -0.001131608939 -918.783010383296 -0.000234279631 -918.783026228611 -0.000015845315 -918.783090273498 -0.000064044887 -918.783089926746 0.000000346752 -918.783090725619 -0.000000798873 -918.783090782435 -0.000000056816 -918.783090817417 -0.000000034982 -918.783090820018 -0.000000002601 -918.783090820130 -0.000000000112 -918.783090820147 -0.000000000017 -918.783090820167 -0.000000000020 -918.783090820 18 9.142809483813e+02 -5.162765255516e+03 1.819817304706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275001. IVT= 201066 IEndB= 201066 NGot= 4160749568 MDV= 3713827508 LenX= 3713827508 LenY= 3713767531 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086297. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.37D+02 9.25D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.18D+02 2.19D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 4.38D-01 9.15D-02. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.03D-04 1.54D-03. 74 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.89D-08 1.15D-05. 4 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.09D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 6.01D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 584 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.950 -1.199 203.821 -23.199 -2.202 126.245 368.109 7.411 367.479 -60.459 -10.661 217.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2339.100S 2017-04-14T07:20:14.000+02:00 -18.79911 -18.77403 -18.71273 -14.00950 -14.00560 -10.00771 -9.96735 -9.96053 -9.95805 -9.95336 -9.94527 -9.93616 -9.91380 -9.91134 -9.90600 -9.90591 -9.90137 -9.89236 -9.88612 -9.87972 -0.97595 -0.94517 -0.94384 -0.87136 -0.79962 -0.77882 -0.72229 -0.71445 -0.68343 -0.68047 -0.65463 -0.63847 -0.60931 -0.56980 -0.56346 -0.55683 -0.55196 -0.51928 -0.51487 -0.48333 -0.46510 -0.45212 -0.44019 -0.43065 -0.42657 -0.42439 -0.41892 -0.40601 -0.39953 -0.39788 -0.38541 -0.38155 -0.37787 -0.36746 -0.35392 -0.34946 -0.34237 -0.34152 -0.33426 -0.32979 -0.32080 -0.31543 -0.30869 -0.29908 -0.29367 -0.28943 -0.27946 -0.27727 -0.27164 -0.24222 -0.21072 -0.20530 -0.19688 -0.19492 -0.18114 -0.03691 -0.02904 0.02227 0.02743 0.05569 0.06290 0.07805 0.08110 0.08795 0.09298 0.09774 0.09919 0.10718 0.11227 0.11357 0.12513 0.12736 0.13624 0.14083 0.14299 0.14765 0.15261 0.15734 0.15977 0.16288 0.16441 0.17287 0.17607 0.18045 0.18737 0.19032 0.19276 0.19974 0.20305 0.20554 0.22074 0.22473 0.22686 0.23644 0.24552 0.24743 0.25150 0.26183 0.27021 0.27554 0.27884 0.28576 0.28863 0.29310 0.29947 0.30630 0.30771 0.31176 0.32005 0.32481 0.32842 0.34034 0.34611 0.35387 0.35589 0.36285 0.36590 0.37446 0.38113 0.38203 0.38522 0.39240 0.39715 0.40318 0.40473 0.41106 0.41551 0.42799 0.43425 0.44225 0.45030 0.46612 0.47979 0.48536 0.49150 0.50029 0.52637 0.53622 0.53908 0.55749 0.57234 0.58443 0.60012 0.60722 0.63379 0.64684 0.65310 0.66554 0.66942 0.73303 0.74501 0.75991 0.76628 0.78309 0.79231 0.80872 0.82562 0.83227 0.84081 0.85881 0.86170 0.87270 0.88883 0.89498 0.90897 0.91820 0.92724 0.94809 0.97101 0.97348 0.99666 1.00072 1.00797 1.01317 1.02332 1.03672 1.04502 1.05258 1.07081 1.08075 1.08488 1.09599 1.10841 1.12515 1.13133 1.14416 1.15254 1.17253 1.18460 1.19313 1.21204 1.24536 1.25714 1.27347 1.28818 1.32663 1.37994 1.40396 1.44817 1.45415 1.49434 1.66786 1.78547 1.79760 22.30179 22.38816 22.49583 22.50080 22.51012 22.54969 22.58408 22.59271 22.61637 22.64378 22.64988 22.67268 22.67725 22.72053 22.78988 31.46188 31.49048 41.55685 41.56575 41.57802 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.287838 -0.272552 -0.281933 -0.404573 -0.375501 -0.075460 -0.585447 -0.398597 0.548860 0.174798 -0.568685 -0.447938 0.233311 0.197958 -0.337879 -0.371459 -0.262760 -0.343012 -0.687054 -0.536067 0.246144 0.205721 0.229848 0.227612 0.223636 0.338331 0.316912 0.276827 0.229351 0.236525 0.206118 0.208080 0.231963 0.189492 0.193377 0.191701 0.212596 0.213004 0.214597 0.220547 0.244015 0.225433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C C C C C C C -0.287838 -0.272552 -0.281933 -0.066242 -0.058589 0.170683 -0.149877 0.052651 0.548860 0.174798 -0.291859 -0.218587 0.233311 0.197958 -0.101354 0.042739 0.158695 0.042066 -0.046857 0.153928 0.00000 -3.43546553e-01 2.58809878e+00 -1.01762099e+00 2.42950425e+02 -1.19937457e+00 2.03820635e+02 -2.31985082e+01 -2.20232834e+00 1.26245135e+02 -2.9013 -0.0010 -0.0009 -0.0005 5.6158 7.1884 15.9837 24.0053 30.9276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8999 23.8679 30.9211 35.0540 56.1237 66.1540 84.8395 95.4273 103.3985 109.8121 142.7247 161.1123 177.6635 207.1394 236.2886 239.2717 249.4019 259.8665 278.5138 318.3072 349.5696 362.9474 420.8204 432.0126 452.3605 461.8771 469.1198 511.1762 515.9822 527.5832 603.1404 634.2826 669.1849 707.6011 713.5178 721.8166 731.2462 742.6032 760.8155 798.2593 805.5376 840.1915 877.8628 902.5075 911.0104 921.1085 927.1923 936.3213 948.5913 979.0428 985.0195 991.0349 1036.5707 1039.8481 1077.6525 1086.5205 1109.2762 1110.0423 1114.4907 1127.7323 1141.5469 1146.0445 1170.4969 1174.1251 1204.3855 1206.2748 1211.5167 1228.7408 1254.9120 1258.2486 1269.5872 1273.5112 1280.1883 1286.6243 1298.6334 1332.8219 1343.9561 1346.7995 1367.4180 1377.4858 1379.5403 1389.9666 1399.4310 1416.3089 1436.0423 1464.8998 1466.4322 1470.2262 1473.5536 1474.3296 1477.8057 1484.4887 1492.1860 1496.0223 1498.9079 1577.4926 1613.2497 1692.5762 2957.9761 2960.4679 2965.6797 2973.1329 2975.7365 2982.4312 2993.0032 3009.1213 3011.3558 3035.2142 3046.3130 3049.1349 3051.1461 3070.8773 3074.8910 3078.7560 3122.4023 3124.1611 3145.9029 3159.5537 3600.5240 3621.7708 4.9830 2.1074 5.0178 3.0221 3.9890 4.3891 4.4172 3.1315 1.9879 3.0817 4.1390 4.7672 3.5935 3.9113 1.1741 3.3110 1.1997 3.3992 3.9323 3.9752 3.1325 3.8573 2.9909 1.5592 3.0561 2.3200 3.1622 1.2569 3.4267 4.6681 5.1915 4.5119 6.1770 11.6411 4.5520 5.3988 4.1392 1.0748 3.5117 1.6807 1.1323 2.3119 4.1001 1.6437 1.7297 1.6245 1.6579 1.1571 4.2209 3.6386 5.4115 2.4277 2.0527 3.4038 2.0054 2.2097 2.6781 1.2597 2.5409 2.4132 1.4285 1.5428 1.1299 1.4658 1.4866 1.5380 1.4901 1.3887 2.3894 2.7157 1.4135 1.1934 1.5142 1.0788 1.6510 1.2761 1.4310 1.4347 1.5710 1.9712 5.6874 1.2174 1.9590 2.7487 1.2121 1.1114 1.0509 1.0760 1.1157 1.0661 1.0426 1.0795 1.2017 2.0314 1.1096 7.3461 6.7337 7.4037 1.0659 1.0327 1.0588 1.0631 1.0365 1.0606 1.0594 1.1002 1.0867 1.0992 1.0997 1.1041 1.1015 1.1011 1.0995 1.1030 1.0934 1.0950 1.0916 1.0939 1.0790 1.0797 0.0007 0.0007 0.0028 0.0022 0.0074 0.0113 0.0187 0.0168 0.0125 0.0219 0.0497 0.0729 0.0668 0.0989 0.0386 0.1117 0.0440 0.1352 0.1797 0.2373 0.2255 0.2994 0.3121 0.1715 0.3685 0.2916 0.4100 0.1935 0.5375 0.7656 1.1127 1.0695 1.6297 3.4342 1.3654 1.6573 1.3041 0.3492 1.1976 0.6310 0.4329 0.9616 1.8616 0.7888 0.8458 0.8121 0.8397 0.5977 2.2377 2.0549 3.0936 1.4049 1.2995 2.1684 1.3721 1.5369 1.9416 0.9145 1.8595 1.8082 1.0968 1.1939 0.9121 1.1906 1.2705 1.3186 1.2886 1.2353 2.2170 2.5331 1.3423 1.1403 1.4621 1.0521 1.6405 1.3356 1.5228 1.5333 1.7307 2.2037 6.3773 1.3857 2.2604 3.2486 1.4728 1.4052 1.3315 1.3703 1.4273 1.3653 1.3415 1.4016 1.5765 2.6787 1.4688 10.7707 10.3253 12.4968 5.4949 5.3329 5.4865 5.5365 5.4074 5.5584 5.5916 5.8693 5.8059 5.9666 6.0130 6.0477 6.0419 6.1177 6.1252 6.1599 6.2804 6.2971 6.3651 6.4343 8.2413 8.3442 1.7085 0.1415 2.3833 2.8701 1.7361 0.1904 2.6308 0.9356 1.3097 5.1636 0.6064 5.6666 2.2299 2.0791 0.2401 0.7180 0.2116 3.5061 7.5853 0.7424 1.3107 2.1607 4.1817 32.7602 14.4962 28.3074 26.6346 219.6906 21.5693 5.9555 7.7235 4.5754 14.5991 27.1703 15.3697 2.3866 8.4672 8.8001 18.7316 27.1849 0.5487 4.7881 17.1380 15.2479 5.9281 8.3732 7.7933 0.4866 2.7986 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