Gaussian 09 GINC-KIMIK2076 CBGUSER 000234521 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.15889999999985 0 1 AuxInfo=1/0/N:22,20,15,16,21,18,13,14,11,12,17,19,6,8,10,9,7,5,3,4,1,2/CRV:2.3,5.3,6.3,11.3,12.3,14.2,15.2,16.2/rA:41OOOOONNN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s1;s2s11;s3s11;s4s12;s6s13;s5s14;s6s8;s17;s7s10s18;s9s18;s8s10;s7;s11;s12;s13;s14;s15;s15;s16;s16;s6;s1;s2;s3;s4;s20;s5;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19170.inp" -scrdir="/scratch/" chk=000234521.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234521 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 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 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 20 21 22 22 22 11 32 12 33 13 34 14 35 16 37 15 17 31 9 19 22 17 21 20 19 21 12 13 23 14 24 15 25 16 26 27 28 29 30 18 19 20 36 38 39 40 41 1.4278 1.0156 1.4277 0.9903 1.4291 0.9804 1.4239 1.0031 1.4316 0.9843 1.4763 1.3769 1.0176 1.3733 1.3891 1.4689 1.3775 1.3847 1.3535 1.3835 1.3451 1.5496 1.5524 1.1246 1.547 1.1192 1.5466 1.122 1.5408 1.1216 1.1165 1.1207 1.1069 1.1068 1.4285 1.4428 1.4342 1.0783 1.1051 1.1065 1.1066 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 14 16 15 15 17 9 9 19 17 7 19 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 11 11 15 4 4 4 12 12 16 6 6 6 13 13 27 5 5 5 14 14 29 6 6 8 17 17 19 7 7 10 9 9 18 8 8 10 7 7 7 39 39 40 1 2 3 4 5 6 6 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 32 33 34 35 37 17 31 31 19 22 22 21 20 21 12 13 23 13 23 23 11 14 24 14 24 24 11 15 25 15 25 25 12 16 26 16 26 26 13 27 28 27 28 28 14 29 30 29 30 30 8 18 18 19 20 20 10 18 18 18 36 36 10 38 38 39 40 41 40 41 41 110.7229 110.0661 111.7175 110.4972 110.0003 123.3912 116.4568 118.7145 110.9387 121.4099 127.6498 118.7714 107.8394 113.7385 111.8258 112.5998 102.2597 110.5224 108.7809 110.5197 110.8186 109.0773 102.4927 114.2917 109.1831 110.3345 109.0653 108.8101 101.952 114.4796 110.6475 111.1118 111.497 110.7022 101.972 113.4998 108.8554 109.6713 112.324 107.986 109.9324 108.992 111.1855 106.1766 113.162 102.8488 109.1055 111.8059 110.0657 109.6031 120.2976 120.4423 119.2131 116.4863 138.3854 105.1267 129.3915 106.1431 124.4653 109.952 122.3628 127.6852 127.2947 115.1222 117.5817 110.6205 110.6394 109.872 108.0528 108.8298 108.7703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 17 17 17 31 31 31 15 15 31 31 19 22 9 9 22 22 9 9 9 19 19 19 21 21 17 17 7 7 21 21 19 19 1 1 1 13 13 13 23 23 23 1 1 1 12 12 12 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 11 11 11 25 25 25 4 4 4 12 12 12 26 26 26 6 6 8 8 17 17 20 20 17 17 19 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 15 15 15 15 15 15 17 17 17 17 9 9 19 19 19 19 22 22 22 22 22 22 17 17 21 21 20 20 19 19 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 12 13 23 11 14 24 11 15 25 12 16 26 14 29 30 13 27 28 13 27 28 8 18 8 18 20 20 10 18 10 18 39 40 41 39 40 41 6 18 10 38 18 36 7 18 8 38 2 14 24 2 14 24 2 14 24 3 15 25 3 15 25 3 15 25 4 16 26 4 16 26 4 16 26 6 27 28 6 27 28 6 27 28 5 29 30 5 29 30 5 29 30 19 20 19 20 7 10 7 10 9 36 9 36 -69.7663 55.3867 174.0066 -72.522 54.1472 171.0987 -55.9375 69.5746 -172.9707 -57.9237 69.4478 -173.937 64.3712 -174.8325 -58.5251 84.509 -155.28 -39.8564 -81.603 38.6081 154.0316 2.828 -179.6861 168.6451 -13.869 -0.1208 -179.6931 -179.9423 0.0896 -0.4033 179.6285 -59.1537 60.552 -179.3318 121.3508 -118.9435 1.1727 175.4072 -2.1095 1.2843 -179.1748 0.1022 -179.9119 179.5602 -0.4769 0.0364 -179.4946 80.1934 -43.535 -167.639 -46.101 -169.8294 66.0666 -167.6096 68.6621 -55.4419 125.0765 2.9228 -123.554 -109.0629 128.7834 2.3066 11.4119 -110.7418 122.7814 -68.3105 165.8476 43.4105 56.3481 -69.4938 168.0691 179.8341 53.9922 -68.4448 124.994 5.3676 -111.337 -112.7134 127.6602 10.9556 13.5228 -106.1036 137.1918 -76.8433 167.5824 45.5194 49.4199 -66.1544 171.7827 171.4044 55.8301 -66.2329 -175.8326 3.6224 1.6804 -178.8646 179.5997 -0.3704 -0.0254 -179.9955 -179.5419 0.4732 -0.0472 179.9679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12506 LenP2D= 39542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.39D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00306 0.00364 0.00629 0.00754 0.00783 0.00838 0.00887 0.01278 0.01300 0.01340 0.01355 0.01657 0.01721 0.01784 0.01807 0.01887 0.01909 0.02014 0.02194 0.03092 0.03824 0.04091 0.04212 0.04420 0.04479 0.04752 0.04920 0.05032 0.05084 0.05322 0.05472 0.05805 0.05847 0.06390 0.07174 0.07438 0.07665 0.07695 0.07721 0.08030 0.08360 0.09531 0.11730 0.13540 0.13778 0.13994 0.15740 0.15834 0.15969 0.15976 0.16001 0.16024 0.16036 0.16229 0.16417 0.17125 0.17606 0.18656 0.19508 0.20396 0.20731 0.21487 0.23109 0.23663 0.23989 0.24845 0.24934 0.25010 0.25277 0.25505 0.26484 0.27259 0.27932 0.28780 0.29483 0.30987 0.31370 0.31423 0.31595 0.31688 0.31943 0.32725 0.32794 0.32943 0.32955 0.32969 0.33102 0.33181 0.34221 0.34626 0.36012 0.36159 0.36333 0.38323 0.39970 0.40336 0.41002 0.41170 0.41799 0.43002 0.44715 0.45323 0.46067 0.46490 0.47476 0.48135 0.48884 0.49395 0.49570 0.50604 0.51281 0.52500 0.54594 0.60720 0.80426 2.05727 RFO step: Lambda=-3.04091673D-07. 1 2 3 0.00145829 0.00000151 0.00000000 0.00000088 0.00000009 0.00000009 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 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 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 2.78309 1.99912 2.78844 1.87791 2.78888 1.87701 2.79557 1.93145 2.77467 1.88065 2.78879 2.58332 1.92716 2.64587 2.60722 2.76358 2.60003 2.60536 2.57616 2.59400 2.54917 2.93723 2.92624 2.09757 2.92628 2.08700 2.95663 2.08564 2.92372 2.09203 2.08455 2.08836 2.08714 2.09568 2.71171 2.70513 2.70777 2.05787 2.06715 2.08294 2.08325 2.08043 1.96948 1.86005 1.89556 1.85282 1.84184 2.16793 2.06203 2.04983 1.94675 2.10725 2.22918 2.08897 1.84350 1.96234 1.89637 1.96161 1.85592 1.93463 1.89823 1.91454 1.91451 1.91132 1.82473 1.97370 1.91004 1.92367 1.90831 1.94057 1.81417 1.97157 1.90934 1.91320 1.92048 1.90133 1.86339 2.01023 1.86914 1.89342 1.98784 1.86503 1.90049 1.88124 1.93076 1.89537 1.95117 1.85224 1.92108 1.94602 1.89287 1.89992 2.07819 2.14185 2.06308 2.02457 2.42415 1.83442 2.21594 1.86179 2.20544 1.93831 2.06910 2.27577 2.22188 2.01675 2.04456 1.92233 1.92328 1.88035 1.90507 1.91708 1.91567 -1.86075 0.28680 2.38188 -1.37587 0.79979 2.86073 -0.85966 1.32920 -2.89700 -0.48206 1.73708 -2.50470 0.86560 2.99083 -1.23924 1.27693 -2.93095 -0.88679 -1.77387 0.30143 2.34560 -0.00573 3.12403 3.04565 -0.10777 -0.00189 -3.13873 3.13833 0.00071 -0.00842 3.13715 -1.03625 1.06655 -3.12702 2.11092 -2.06946 0.02015 3.11884 -0.01146 0.00110 -3.14039 0.00233 -3.13987 3.14021 -0.00612 0.00757 -3.13412 1.08166 -1.05739 3.07409 -1.08204 3.06210 0.91039 3.09495 0.95590 -1.19581 2.91147 0.74064 -1.39558 -1.24579 2.86656 0.73034 0.85071 -1.32012 2.82684 -1.14548 2.98078 0.87353 0.99535 -1.16158 3.01436 3.13951 0.98258 -1.12467 2.03900 -0.02705 -2.09690 -2.09110 2.12605 0.05619 0.04297 -2.02307 2.19026 -0.87204 -2.94234 1.24917 1.29499 -0.77531 -2.86699 -2.89425 1.31864 -0.77304 -3.11766 0.01212 0.01220 -3.14121 3.13424 -0.00340 0.00069 -3.13695 -3.13252 0.00978 -0.00193 3.14037 0.00000 -0.00005 0.00003 0.00000 -0.00008 -0.00002 -0.00009 -0.00010 -0.00002 0.00004 0.00010 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00004 0.00007 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00003 -0.00004 -0.00003 0.00006 -0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00005 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00008 0.00002 0.00010 -0.00004 -0.00001 -0.00007 0.00001 0.00002 0.00008 0.00000 -0.00004 0.00009 -0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00008 -0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00005 0.00001 -0.00001 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0.00032 0.00069 0.00078 0.00035 0.00188 0.00196 0.00190 0.00169 0.00177 0.00171 0.00151 0.00160 0.00153 -0.00100 -0.00127 -0.00121 -0.00110 -0.00138 -0.00132 -0.00077 -0.00104 -0.00098 -0.00119 -0.00139 -0.00129 -0.00095 -0.00116 -0.00106 -0.00118 -0.00139 -0.00129 -0.00125 -0.00125 -0.00129 -0.00095 -0.00095 -0.00099 -0.00100 -0.00100 -0.00104 0.00018 0.00021 0.00012 0.00015 -0.00012 -0.00001 -0.00014 -0.00003 0.00028 0.00007 0.00031 0.00010 -0.00018 0.00023 -0.00002 -0.00003 -0.00021 -0.00001 -0.00014 -0.00008 -0.00011 0.00011 0.00004 0.00006 -0.00002 -0.00005 0.00002 -0.00001 0.00005 0.00006 -0.00002 -0.00001 -0.00006 0.00006 0.00009 0.00012 0.00005 0.00001 -0.00007 0.00005 0.00026 0.00000 -0.00007 0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00013 0.00016 0.00014 -0.00007 -0.00042 -0.00056 0.00009 0.00035 0.00008 -0.00001 -0.00007 -0.00002 -0.00008 0.00000 -0.00005 -0.00012 0.00028 -0.00014 -0.00006 0.00011 -0.00016 -0.00007 -0.00020 0.00019 0.00005 0.00015 0.00028 -0.00015 0.00002 -0.00008 -0.00028 0.00021 0.00007 -0.00004 -0.00012 0.00024 -0.00009 -0.00010 0.00008 0.00003 -0.00019 0.00016 0.00007 -0.00017 -0.00009 0.00002 -0.00002 0.00002 0.00008 -0.00001 -0.00004 0.00006 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00007 -0.00002 -0.00005 0.00001 -0.00003 0.00002 -0.00008 0.00005 -0.00003 0.00002 0.00006 -0.00003 -0.00323 -0.00352 -0.00327 0.00116 0.00125 0.00129 -0.00001 -0.00002 0.00017 0.00190 0.00223 0.00203 -0.00191 -0.00192 -0.00193 0.00014 0.00041 0.00014 0.00173 0.00201 0.00173 0.00028 0.00021 -0.00131 -0.00139 0.00081 0.00072 -0.00044 -0.00040 -0.00034 -0.00030 0.00123 0.00124 0.00121 0.00111 0.00112 0.00110 -0.00045 -0.00038 0.00076 -0.00096 -0.00091 -0.00042 0.00032 0.00027 -0.00067 0.00107 0.00048 0.00055 0.00018 0.00076 0.00083 0.00046 0.00075 0.00081 0.00045 0.00229 0.00233 0.00231 0.00203 0.00208 0.00206 0.00194 0.00198 0.00197 -0.00105 -0.00123 -0.00120 -0.00117 -0.00135 -0.00132 -0.00085 -0.00103 -0.00100 -0.00149 -0.00169 -0.00162 -0.00130 -0.00149 -0.00143 -0.00155 -0.00175 -0.00169 -0.00108 -0.00106 -0.00111 -0.00084 -0.00082 -0.00087 -0.00087 -0.00084 -0.00090 0.00011 0.00030 0.00004 0.00023 -0.00002 0.00001 -0.00015 -0.00012 0.00050 -0.00006 0.00068 0.00012 2.78291 1.99935 2.78842 1.87788 2.78868 1.87699 2.79542 1.93137 2.77456 1.88075 2.78883 2.58338 1.92714 2.64583 2.60724 2.76357 2.60008 2.60543 2.57614 2.59399 2.54911 2.93730 2.92633 2.09770 2.92633 2.08701 2.95656 2.08569 2.92398 2.09203 2.08448 2.08839 2.08717 2.09568 2.71170 2.70510 2.70778 2.05786 2.06715 2.08292 2.08327 2.08043 1.96961 1.86021 1.89571 1.85274 1.84142 2.16737 2.06212 2.05018 1.94682 2.10724 2.22911 2.08895 1.84342 1.96234 1.89632 1.96149 1.85620 1.93449 1.89816 1.91465 1.91436 1.91125 1.82452 1.97389 1.91008 1.92382 1.90859 1.94041 1.81419 1.97149 1.90906 1.91341 1.92055 1.90128 1.86327 2.01047 1.86906 1.89332 1.98793 1.86505 1.90030 1.88141 1.93083 1.89521 1.95107 1.85226 1.92106 1.94605 1.89295 1.89991 2.07815 2.14191 2.06306 2.02459 2.42416 1.83439 2.21596 1.86176 2.20546 1.93838 2.06908 2.27573 2.22188 2.01672 2.04458 1.92226 1.92333 1.88032 1.90509 1.91714 1.91564 -1.86398 0.28327 2.37861 -1.37470 0.80104 2.86202 -0.85968 1.32917 -2.89683 -0.48016 1.73931 -2.50266 0.86369 2.98891 -1.24118 1.27707 -2.93054 -0.88666 -1.77214 0.30344 2.34732 -0.00544 3.12424 3.04434 -0.10916 -0.00107 -3.13802 3.13789 0.00031 -0.00876 3.13685 -1.03503 1.06779 -3.12581 2.11203 -2.06834 0.02125 3.11839 -0.01184 0.00187 -3.14135 0.00142 -3.14030 3.14053 -0.00584 0.00690 -3.13305 1.08214 -1.05684 3.07427 -1.08128 3.06293 0.91085 3.09569 0.95671 -1.19537 2.91376 0.74297 -1.39327 -1.24376 2.86864 0.73240 0.85265 -1.31814 2.82881 -1.14653 2.97955 0.87233 0.99418 -1.16293 3.01304 3.13866 0.98155 -1.12567 2.03751 -0.02873 -2.09852 -2.09239 2.12455 0.05477 0.04142 -2.02482 2.18857 -0.87312 -2.94339 1.24805 1.29415 -0.77613 -2.86787 -2.89511 1.31780 -0.77394 -3.11755 0.01242 0.01223 -3.14098 3.13422 -0.00339 0.00054 -3.13707 -3.13202 0.00972 -0.00125 3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000028 0.005906 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.060102e-07 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 20 21 22 22 22 11 32 12 33 13 34 14 35 16 37 15 17 31 9 19 22 17 21 20 19 21 12 13 23 14 24 15 25 16 26 27 28 29 30 18 19 20 36 38 39 40 41 1.4727 1.0579 1.4756 0.9937 1.4758 0.9933 1.4794 1.0221 1.4683 0.9952 1.4758 1.367 1.0198 1.4001 1.3797 1.4624 1.3759 1.3787 1.3632 1.3727 1.349 1.5543 1.5485 1.11 1.5485 1.1044 1.5646 1.1037 1.5472 1.1071 1.1031 1.1051 1.1045 1.109 1.435 1.4315 1.4329 1.089 1.0939 1.1022 1.1024 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 13 14 16 15 15 17 9 9 19 17 7 19 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 11 11 15 4 4 4 12 12 16 6 6 6 13 13 27 5 5 5 14 14 29 6 6 8 17 17 19 7 7 10 9 9 18 8 8 10 7 7 7 39 39 40 1 2 3 4 5 6 6 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 32 33 34 35 37 17 31 31 19 22 22 21 20 21 12 13 23 13 23 23 11 14 24 14 24 24 11 15 25 15 25 25 12 16 26 16 26 26 13 27 28 27 28 28 14 29 30 29 30 30 8 18 18 19 20 20 10 18 18 18 36 36 10 38 38 39 40 41 40 41 41 112.8427 106.573 108.6077 106.1586 105.5296 124.2135 118.1457 117.4467 111.5403 120.7365 127.7226 119.6892 105.6249 112.4341 108.6538 112.392 106.3363 110.8461 108.7603 109.6951 109.6936 109.5105 104.5491 113.0848 109.437 110.2181 109.3384 111.1862 103.9443 112.9627 109.3971 109.6184 110.0355 108.938 106.7645 115.1774 107.0941 108.4848 113.8951 106.8581 108.8898 107.7874 110.6243 108.5969 111.7936 106.1258 110.0696 111.499 108.4535 108.8573 119.0718 122.719 118.2059 115.9994 138.8933 105.1048 126.9643 106.6729 126.3624 111.0569 118.5509 130.3922 127.3041 115.5514 117.1445 110.1415 110.1961 107.736 109.1525 109.8404 109.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 17 17 17 31 31 31 15 15 31 31 19 22 9 9 22 22 9 9 9 19 19 19 21 21 17 17 7 7 21 21 19 19 1 1 1 13 13 13 23 23 23 1 1 1 12 12 12 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 11 11 11 25 25 25 4 4 4 12 12 12 26 26 26 6 6 8 8 17 17 20 20 17 17 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 15 15 15 15 15 15 17 17 17 17 9 9 19 19 19 19 22 22 22 22 22 22 17 17 21 21 20 20 19 19 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 12 13 23 11 14 24 11 15 25 12 16 26 14 29 30 13 27 28 13 27 28 8 18 8 18 20 20 10 18 10 18 39 40 41 39 40 41 6 18 10 38 18 36 7 18 8 38 2 14 24 2 14 24 2 14 24 3 15 25 3 15 25 3 15 25 4 16 26 4 16 26 4 16 26 6 27 28 6 27 28 6 27 28 5 29 30 5 29 30 5 29 30 19 20 19 20 7 10 7 10 9 36 9 -106.6133 16.4322 136.4716 -78.8313 45.8244 163.9076 -49.2551 76.1573 -165.9858 -27.6202 99.5271 -143.5085 49.5951 171.3619 -71.0035 73.1625 -167.9313 -50.8095 -101.6353 17.2709 134.3927 -0.3281 178.9939 174.5031 -6.1748 -0.1082 -179.8362 179.8128 0.041 -0.4827 179.7454 -59.373 61.1088 -179.1651 120.9468 -118.5714 1.1547 178.6963 -0.6565 0.0632 -179.9313 0.1335 -179.9015 179.9209 -0.3504 0.4339 -179.5717 61.9748 -60.5838 176.1323 -61.9961 175.4453 52.1614 177.3274 54.7688 -68.5151 166.8151 42.4357 -79.9611 -71.3786 164.242 41.8452 48.7422 -75.6372 161.966 -65.6312 170.786 50.0494 57.0293 -66.5535 172.7099 179.8806 56.2978 -64.4387 116.8259 -1.5496 -120.1434 -119.811 121.8135 3.2197 2.4619 -115.9136 125.4927 -49.964 -168.5834 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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 = -0.0001|-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 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 0 294.15889999999985 AuxInfo=1/0/N:22,20,15,16,21,18,13,14,11,12,17,19,6,8,10,9,7,5,3,4,1,2/CRV:2.3,5.3,6.3,11.3,12.3,14.2,15.2,16.2/rA:41OOOOONNN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s1;s2s11;s3s11;s4s12;s6s13;s5s14;s6s8;s17;s7s10s18;s9s18;s8s10;s7;s11;s12;s13;s14;s15;s15;s16;s16;s6;s1;s2;s3;s4;s20;s5;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.103525 0.000000 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0.38070 0.41537 0.33655 1.13226 0.85956 0.93823 0.89747 1.25625 1.12415 1.08929 0.49159 0.38503 0.26866 1.13229 0.85953 0.94404 0.89221 1.28464 1.19356 0.98523 0.49922 0.40938 0.22799 1.15911 0.83118 0.82047 0.72275 1.01790 0.99160 1.10773 0.20432 0.15061 0.33722 1.15925 0.83098 0.83506 0.70501 1.00991 0.95087 1.09468 0.17351 0.08342 0.30480 1.15962 0.83050 0.86430 0.76402 1.08364 0.92014 0.95734 0.35225 -0.01524 0.29415 1.16000 0.83010 0.90819 0.79944 1.09245 0.84630 0.89997 0.22860 0.02668 0.20816 1.15973 0.83035 0.88506 0.73855 0.95376 1.02658 0.95380 0.02186 0.17204 0.28597 1.17444 0.81398 0.74132 0.58060 0.92457 0.74657 0.88604 0.22376 0.03818 0.11074 1.17441 0.81404 0.74231 0.54519 0.75765 0.93497 0.86962 0.03761 0.18739 0.05074 1.17443 0.81398 0.74366 0.56113 0.82860 0.83669 0.88929 -0.00029 0.11642 0.10175 1.17442 0.81402 0.74144 0.56333 0.85836 0.77300 0.92855 0.06198 0.03219 0.22818 1.17432 0.81416 0.72712 0.68797 0.76825 0.98424 0.88350 0.05952 0.25246 0.15249 1.17439 0.81422 0.74540 0.60215 0.90681 0.97134 0.72145 0.11639 0.26162 0.05692 1.17440 0.81404 0.77569 0.23401 0.89194 0.85228 0.80603 0.06106 -0.00477 0.10171 1.17419 0.81399 0.74505 0.45703 0.89790 0.89593 0.87354 -0.00496 -0.02036 0.16687 1.17431 0.81410 0.76616 0.27892 0.83560 0.89724 0.84416 0.00361 0.08334 0.17919 1.17430 0.81413 0.75882 0.53583 0.83757 0.94521 0.83957 0.14421 0.15613 0.20575 1.17447 0.81421 0.78099 0.47207 0.85906 0.91440 0.77720 0.17716 0.15680 0.20373 1.17423 0.81439 0.73565 0.70283 0.86860 0.92255 0.90302 0.14138 0.17561 0.16837 0.50279 0.20302 0.51008 0.25696 0.50611 0.21779 0.50825 0.25524 0.50621 0.24969 0.50085 0.23783 0.51429 0.27245 0.51402 0.26850 0.49700 0.18656 0.45014 0.15986 0.48114 0.15730 0.49307 0.17379 0.46582 0.18894 0.51673 0.21978 0.48975 0.16084 0.50946 0.23634 0.50720 0.24318 0.50714 0.24191 0.50199 0.23616 2.0042 -0.2191 2.0521 2.8768 -131.0810 -135.3231 -124.0561 -0.9707 -4.1071 -3.8085 -0.9276 -5.1697 6.0973 -0.9707 -4.1071 -3.8085 159.6216 -9.4521 9.6996 38.1556 53.8846 -47.9803 18.1592 -16.5174 18.3311 -19.6875 -8180.0525 -1450.0462 -1102.0088 406.3564 161.1931 49.5212 354.0155 147.3195 249.8381 -1621.5557 -1329.6765 -435.4787 41.7429 100.6826 90.9224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.15889999999985 AuxInfo=1/0/N:22,20,15,16,21,18,13,14,11,12,17,19,6,8,10,9,7,5,3,4,1,2/CRV:2.3,5.3,6.3,11.3,12.3,14.2,15.2,16.2/rA:41OOOOONNN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s1;s2s11;s3s11;s4s12;s6s13;s5s14;s6s8;s17;s7s10s18;s9s18;s8s10;s7;s11;s12;s13;s14;s15;s15;s16;s16;s6;s1;s2;s3;s4;s20;s5;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901572 0.000000 3.773161 3.747682 0.000000 2.611253 2.960410 5.293118 0.000000 3.432542 4.562602 4.751566 2.824820 0.000000 3.652182 4.706951 3.557635 6.126972 6.526701 0.000000 6.665622 7.107826 7.905822 8.516852 10.094433 4.714449 0.000000 2.608674 3.949246 4.728288 4.781300 6.032065 2.364250 4.077010 0.000000 7.178321 7.568554 7.774070 9.234737 10.543892 4.538277 1.400137 4.626552 0.000000 4.763510 5.500868 6.995753 6.331853 8.144368 4.245846 2.462807 2.444336 3.626256 0.000000 1.472748 2.477706 2.467670 2.985667 3.090819 3.663279 7.356429 3.462370 7.657425 5.753024 0.000000 2.459518 1.475580 3.076871 2.481140 3.217200 4.803793 7.989245 4.345955 8.373181 6.314022 1.554317 0.000000 2.510844 2.984953 1.475812 4.441293 4.480813 2.548793 6.706952 3.278009 6.750238 5.587376 1.548497 2.554750 0.000000 2.992330 2.470124 4.436900 1.479351 2.497274 6.097456 9.008597 5.256472 9.552239 7.055409 2.588679 1.548519 3.948567 0.000000 2.903785 4.289016 2.508964 5.355030 5.255851 1.475766 6.070779 2.865436 5.999476 5.183695 2.595408 3.945649 1.564581 5.174659 0.000000 3.788002 3.876475 4.752282 2.463296 1.468290 6.876726 10.240679 6.309753 10.713264 8.298777 3.215976 2.613445 4.586277 1.547164 5.710866 0.000000 3.570183 4.585683 4.532041 5.909453 6.849432 1.367036 3.585147 1.375877 3.732646 2.880293 4.014498 4.985029 3.266695 6.144195 2.513042 7.132256 0.000000 4.902276 5.596418 5.748931 7.088350 8.246920 2.459387 2.255214 2.412160 2.305490 2.502694 5.393258 6.223142 4.581657 7.384341 3.837794 8.470909 1.434977 0.000000 5.296555 5.921011 6.817294 7.177743 8.728242 3.712784 1.379684 2.713841 2.298350 1.372683 6.050215 6.721174 5.526130 7.695806 4.941062 8.900571 2.430898 1.431493 0.000000 6.242120 6.742097 6.514839 8.458507 9.509734 3.260221 2.201590 3.828708 1.363243 3.612725 6.579083 7.396754 5.555405 8.654720 4.735203 9.721329 2.685316 1.432891 2.274062 0.000000 3.433425 4.495231 6.001162 5.080243 6.800736 3.624647 3.591885 1.378700 4.521836 1.348963 4.509533 5.134620 4.542399 5.817972 4.243769 7.000743 2.381789 2.737822 2.262135 4.117578 0.000000 7.739974 8.084952 9.260496 9.355623 11.161665 6.138941 1.462424 5.213943 2.488388 3.100463 8.543179 9.068224 8.021428 9.969239 7.453108 11.265891 4.943733 3.687973 2.551706 3.595563 4.423666 0.000000 2.078625 3.428261 2.631780 3.268676 2.348588 4.286878 8.263580 4.300569 8.519984 6.654657 1.109989 2.181217 2.188253 2.783731 2.972627 2.829138 4.812690 6.234601 6.950839 7.387969 5.376118 9.474351 0.000000 3.414296 2.053233 2.692794 3.438798 3.616318 5.176377 8.616624 5.142853 8.862215 7.148309 2.185871 1.104391 2.728527 2.190809 4.259506 2.850253 5.563669 6.775813 7.410635 7.822752 6.030843 9.750443 2.565235 0.000000 2.928258 2.512770 2.044783 4.640978 5.217674 2.552289 6.133668 3.110696 6.185508 5.141010 2.179709 2.651894 1.103674 4.158010 2.196717 5.078736 3.009859 4.138910 5.021169 5.067420 4.240087 7.411446 3.079763 2.804625 0.000000 3.929733 2.601066 5.094468 2.087777 3.421467 6.853833 9.460827 5.949468 10.038426 7.530673 3.511809 2.152042 4.704748 1.107054 6.041600 2.169188 6.827534 7.971076 8.199701 9.210031 6.381403 10.345066 3.811529 2.516962 4.712723 0.000000 3.854824 5.126802 2.456821 6.209924 5.686093 2.083001 6.784152 3.916945 6.518819 6.154324 3.315646 4.637099 2.172371 5.877385 1.103094 6.209203 3.361884 4.532860 5.767508 5.187171 5.290384 8.210142 3.423091 4.742282 2.881145 6.751867 0.000000 2.465164 4.584272 3.252519 5.011972 4.817528 2.110723 6.264771 2.736555 6.356662 5.091835 2.588650 4.101663 2.210714 5.068911 1.105112 5.501651 2.765653 4.135629 5.053555 5.177966 4.033819 7.576251 2.773336 4.609391 2.966812 6.040464 1.793213 0.000000 4.359812 4.127164 4.370345 3.427504 2.067982 7.007874 10.661035 6.786647 11.009859 8.885733 3.436040 2.789027 4.552444 2.205912 5.776971 1.104466 7.437366 8.785568 9.353060 9.946314 7.611566 11.760003 2.959762 2.583853 5.063876 2.631251 6.116614 5.726518 0.000000 4.652499 4.610469 5.842668 2.791117 2.122092 7.911378 11.055305 7.163609 11.609776 9.005488 4.258525 3.527980 5.663672 2.170202 6.779994 1.108986 8.079075 9.387510 9.712287 10.672958 7.719684 12.003852 3.903408 3.767248 6.096954 2.384677 7.304619 6.518567 1.800405 0.000000 4.635929 5.423701 3.862894 7.071395 7.364781 1.019811 4.794575 3.272612 4.317601 4.831348 4.488030 5.559650 3.175662 6.935915 2.153548 7.685044 2.047918 2.632561 4.038544 2.959944 4.425601 6.255647 5.062967 5.785700 3.087110 7.650373 2.300776 2.928270 7.713895 8.744326 0.000000 1.057891 3.112474 3.981332 3.420534 4.485048 2.920668 5.613914 1.550807 6.136840 3.779922 2.120793 3.099569 2.537709 3.858902 2.583477 4.799286 2.586941 3.872350 4.245839 5.239071 2.480230 6.709100 2.900300 3.999782 2.712687 4.679908 3.657360 2.233540 5.322120 5.660748 3.929988 0.000000 2.681985 0.993747 4.501981 2.472889 4.612317 4.916636 6.838488 3.664597 7.470595 4.986655 2.778497 2.000347 3.513612 2.506228 4.596449 4.020619 4.549893 5.508811 5.614896 6.756816 3.955313 7.704980 3.725253 2.855455 3.107892 2.653976 5.549029 4.701472 4.511648 4.633492 5.729881 2.844230 0.000000 3.878801 4.280753 0.993268 5.296282 4.227060 4.101958 8.611691 5.207014 8.506908 7.579131 2.557546 3.300125 2.024867 4.421445 2.813940 4.414867 5.117486 6.414684 7.473854 7.226026 6.497344 9.970446 2.282428 2.923697 2.868521 5.179596 2.598378 3.299157 3.968671 5.504284 4.458560 4.273025 4.968339 0.000000 1.658297 2.866408 4.837344 1.022080 2.914558 5.245933 7.715552 3.862882 8.406920 5.550172 2.392182 2.411064 3.800677 2.018590 4.512760 2.952164 5.008739 6.219717 6.353355 7.604193 4.247601 8.610064 2.775299 3.478891 4.065748 2.846028 5.415990 4.089612 3.825740 3.521238 6.220036 2.461319 2.355644 4.867161 0.000000 6.732012 7.191642 6.426194 9.038511 9.839740 3.357684 3.228635 4.522296 2.112664 4.659400 6.877239 7.744079 5.674743 9.093378 4.789994 10.071039 3.221834 2.293767 3.346420 1.088979 5.030894 4.550185 7.612270 8.042644 5.239738 9.670494 5.015997 5.362776 10.188997 11.073055 2.737830 5.793403 7.338046 7.131555 8.185380 0.000000 3.094654 4.564145 5.235209 2.321293 0.995195 6.481458 9.703985 5.660871 10.262824 7.623567 3.200728 3.408484 4.688513 2.555309 5.327391 1.982104 6.624984 7.982363 8.325461 9.308933 6.279186 10.693089 2.660850 4.061918 5.364598 3.501730 5.896649 4.750214 2.867844 2.414271 7.393165 4.129595 4.400852 4.812451 2.343895 9.734445 0.000000 3.277398 4.428515 6.387856 4.454885 6.410444 4.460799 4.521562 2.097234 5.555705 2.088721 4.534959 5.013968 4.922586 5.410587 4.807756 6.592895 3.342569 3.830810 3.263927 5.209498 1.093889 5.150044 5.343288 6.015865 4.704422 5.941568 5.888625 4.443480 7.328218 7.191512 5.344830 2.559513 3.699533 6.795034 3.692033 6.122994 5.774759 0.000000 8.455475 9.035431 9.983180 10.183784 11.877376 6.687197 2.112757 5.896321 2.791313 3.854570 9.301522 9.941110 8.750644 10.839645 8.025294 12.081308 5.555935 4.266871 3.261677 3.988467 5.148823 1.102244 10.176385 10.634750 8.219313 11.275196 8.714649 8.089665 12.585744 12.834069 6.741127 7.414514 8.652821 10.652927 9.391640 4.839667 11.389065 5.870008 0.000000 8.357522 8.345985 9.633445 9.858860 11.757095 6.688214 2.113565 5.879010 2.803940 3.836006 9.051854 9.441842 8.467169 10.386081 8.028619 11.743595 5.547153 4.260183 3.249955 3.993541 5.127547 1.102409 10.036227 10.055044 7.744856 10.667899 8.768269 8.268243 12.191723 12.474030 6.724743 7.342516 8.017567 10.411771 9.176590 4.848803 11.330293 5.844294 1.796545 0.000000 7.416795 7.808534 9.346406 8.823070 10.787761 6.354753 2.081254 5.025936 3.374699 2.657882 8.348120 8.805475 8.024005 9.560576 7.545659 10.878286 5.053711 4.005806 2.642375 4.273433 4.000546 1.100917 9.280505 9.573466 7.439716 9.909118 8.401391 7.557087 11.456889 11.542575 6.638029 6.428801 7.308505 10.018138 8.117802 5.309855 10.245825 4.535312 1.802962 1.802207 0.000000 0.6136669 0.1322006 0.1185838 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= 247 247 248 248 248 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12295 LenP2D= 38672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.34D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1116.78770745569 -1116.81625408575 -0.028546630061 -1117.10083941649 -0.284585330743 -1117.11111242768 -0.010273011188 -1117.12290312219 -0.011790694511 -1117.12613723881 -0.003234116621 -1117.12632086157 -0.000183622755 -1117.12634527318 -0.000024411612 -1117.12634880292 -0.000003529737 -1117.12622569587 0.000123107044 -1117.12622793707 -0.000002241195 -1117.12622739767 0.000000539400 -1117.12622809686 -0.000000699196 -1117.12622811104 -0.000000014177 -1117.12622811243 -0.000000001391 -1117.12622811264 -0.000000000202 -1117.12622811255 0.000000000081 -1117.12622811268 -0.000000000122 -1117.12622811 18 1.112602060909e+03 -6.506762936341e+03 2.330352958814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.88522631e-01 -8.61814105e-02 8.07366973e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 7 7 7 7 7 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 0.015161541 0.031720002 0.012241306 0.027726762 -0.003402077 -0.013032749 -0.015698055 -0.030640991 0.006080665 0.016937871 0.032988403 0.006761362 -0.010143583 -0.003222745 0.025351455 -0.005889612 0.012407553 0.000553130 -0.010151134 0.019364439 -0.002711483 -0.006661569 0.000558038 0.002339233 0.017262576 -0.019253456 -0.000869954 0.013938862 -0.003765755 -0.004217695 -0.019515066 -0.014058898 -0.002712764 -0.020228418 -0.009870126 -0.002277956 0.002845278 -0.004908277 -0.007930220 -0.016530234 -0.010402091 -0.016726079 0.009676500 0.007881965 0.007893958 -0.004352429 -0.005014320 -0.018559303 -0.001172331 -0.005879506 0.005823054 0.008888105 0.007590514 -0.008043903 -0.013798570 0.000266465 0.005401226 -0.010758204 0.014033990 0.000190503 -0.007523305 -0.000203293 0.002462030 0.003847744 0.001080858 -0.002349807 0.012263028 -0.005786122 -0.008334172 -0.000406302 0.008138133 0.005611528 0.000534312 0.011808339 0.008811000 -0.005121155 -0.006986230 0.008461504 0.001175074 0.000937792 -0.008519159 0.004288897 -0.010526435 -0.004463769 0.003356971 0.002476229 -0.004168676 0.002539137 0.000945210 -0.006413915 0.003709986 -0.000820111 -0.000605982 0.003708077 -0.002371816 0.000980418 0.000492697 0.002609640 0.000143970 -0.005077564 0.005037928 0.005651973 0.000312296 -0.006325508 -0.003825141 0.005235973 -0.007814231 0.000608554 0.001591464 0.004112371 0.004291349 0.004362212 -0.005993106 0.000053714 -0.002778974 -0.001024206 0.000515393 -0.001826454 -0.000263934 0.002328749 -0.002222400 -0.005424633 0.003206649 0.032988403 0.009938956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.15653392139 -1117.15657491675 -0.000040995363 -1117.15657318949 0.000001727260 -1117.15657574272 -0.000002553229 -1117.15657577388 -0.000000031163 -1117.15657582199 -0.000000048103 -1117.15657582281 -0.000000000823 -1117.15657582311 -0.000000000302 -1117.15657582312 -0.000000000006 -1117.15657582 9 1.112198584589e+03 -6.431630939606e+03 2.292946104651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775827 -18.754640 -18.750393 -18.748133 -18.736724 -14.099345 -14.065543 -14.055113 -14.036052 -14.027568 -10.028991 -9.998886 -9.992425 -9.964308 -9.959258 -9.958303 -9.953347 -9.950213 -9.948775 -9.948093 -9.944706 -9.937414 -0.994453 -0.949622 -0.939959 -0.938108 -0.920227 -0.905748 -0.899045 -0.891523 -0.834356 -0.797330 -0.755254 -0.711945 -0.695153 -0.670485 -0.653496 -0.637387 -0.610383 -0.595356 -0.567268 -0.558237 -0.533650 -0.528960 -0.506722 -0.494211 -0.480249 -0.466791 -0.455668 -0.450409 -0.446883 -0.436716 -0.434060 -0.421476 -0.420677 -0.416354 -0.412226 -0.401803 -0.392858 -0.380326 -0.372557 -0.370206 -0.365098 -0.360661 -0.348628 -0.340553 -0.336768 -0.331379 -0.297617 -0.290530 -0.279192 -0.275498 -0.273710 -0.264599 -0.255878 -0.249674 -0.242278 -0.236007 -0.233468 -0.221688 -0.218437 -0.207961 -0.200860 -0.094035 -0.065724 -0.027873 0.010763 0.024525 0.032643 0.058201 0.066813 0.071294 0.072342 0.081866 0.088282 0.091579 0.100879 0.104478 0.108718 0.111648 0.118505 0.121035 0.130936 0.138801 0.140291 0.146409 0.150875 0.153795 0.157248 0.158664 0.164424 0.171010 0.175169 0.181515 0.188785 0.202895 0.207168 0.209025 0.212548 0.228203 0.229982 0.231523 0.237686 0.241679 0.256926 0.258744 0.261467 0.270757 0.272683 0.279840 0.283820 0.286359 0.295806 0.309801 0.317995 0.323300 0.331984 0.337575 0.340802 0.343052 0.352838 0.357665 0.365929 0.366254 0.374994 0.381119 0.392730 0.396242 0.412642 0.414447 0.419698 0.438501 0.441218 0.449779 0.458508 0.465987 0.468579 0.473027 0.489731 0.504423 0.509917 0.517989 0.524973 0.545474 0.557094 0.562436 0.593933 0.608784 0.615138 0.627550 0.644454 0.645753 0.651283 0.657781 0.675420 0.679686 0.685637 0.691838 0.711911 0.738985 0.741624 0.760799 0.769905 0.790936 0.811013 0.820410 0.842492 0.849406 0.855048 0.871156 0.876631 0.893357 0.904054 0.907893 0.919690 0.930640 0.950921 0.959640 0.964963 0.986534 0.991970 1.000485 1.006945 1.026748 1.047735 1.048869 1.057012 1.070459 1.081897 1.095501 1.104908 1.106866 1.112000 1.121465 1.140064 1.151319 1.165056 1.171500 1.179808 1.200121 1.222257 1.251539 1.267044 1.308561 1.318996 1.376417 1.410540 1.441846 1.457771 1.491043 1.562762 1.641046 1.683407 1.717914 1.737525 1.859391 22.304778 22.426792 22.455161 22.519176 22.530854 22.549043 22.562806 22.584367 22.613747 22.635331 22.647356 22.696662 31.422547 31.459950 31.467159 31.517407 31.539642 41.481782 41.494559 41.527065 41.550051 41.589645 29.118403 29.118361 29.118896 29.117581 29.118383 22.045302 22.045465 22.048742 22.045421 22.045929 15.956427 15.953168 15.956259 15.958749 15.957400 15.953925 15.958682 15.956830 15.958544 15.951330 15.958929 15.959162 1.883753 2.247653 2.001370 2.379985 2.524794 2.594134 1.959621 2.664110 2.091967 1.897041 1.873576 1.798410 1.686931 1.683533 1.709813 1.707763 1.716777 1.624888 1.603960 1.599350 1.435156 1.564453 1.671009 1.632316 1.567054 1.475867 1.183759 1.609770 1.427697 1.632652 1.481312 1.423276 1.381419 1.463746 1.429938 1.273453 1.329685 1.396764 1.330219 1.494476 1.486923 1.347100 1.494700 1.438848 1.966324 1.548575 2.176628 2.184449 1.844570 1.825478 2.146472 2.019342 1.724313 2.026706 2.063114 2.255034 2.157578 1.964965 2.243366 2.176295 2.253176 1.856700 1.887834 1.917632 1.483394 1.639547 1.666953 1.757709 1.796056 2.009754 2.042018 1.605578 1.483774 1.633689 1.411374 1.541154 1.686284 1.844630 1.720772 1.484913 1.757574 1.667460 1.626064 1.533597 1.511998 1.446006 0.942770 1.652127 1.431961 1.643277 1.706604 1.872683 1.419400 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13224 0.85960 0.92352 0.93296 1.08212 1.06498 1.31432 0.29738 0.38539 0.56395 1.13236 0.85945 0.94516 0.91883 1.16334 1.10454 1.16614 0.40224 0.32442 0.42368 1.13238 0.85943 0.94857 0.91351 1.10528 1.11506 1.20916 0.32889 0.41136 0.40725 1.13234 0.85949 0.94006 0.92041 1.13046 1.07079 1.23621 0.34440 0.38831 0.45700 1.13235 0.85950 0.94622 0.90596 1.25410 1.12420 1.05911 0.45875 0.33473 0.36764 1.15909 0.83119 0.82023 0.71513 0.98663 1.01972 1.11629 0.15288 0.19647 0.35184 1.15926 0.83095 0.83529 0.71072 0.99379 0.97413 1.08247 0.14047 0.14063 0.29691 1.15953 0.83060 0.85418 0.77731 1.10537 0.93344 0.95473 0.37584 0.05091 0.26034 1.16012 0.82999 0.91615 0.81765 1.10336 0.83331 0.86771 0.22183 0.06460 0.18925 1.15975 0.83032 0.88712 0.74422 0.96118 1.00888 0.96265 -0.00459 0.18925 0.29420 1.17447 0.81400 0.73921 0.58097 0.86454 0.75206 0.92489 0.13203 0.05741 0.13706 1.17445 0.81401 0.74045 0.56579 0.81251 0.94327 0.79009 0.06962 0.21683 0.00826 1.17446 0.81397 0.74085 0.57274 0.83664 0.78644 0.91662 0.03780 0.06954 0.14800 1.17446 0.81402 0.73866 0.57826 0.85128 0.74589 0.94524 0.02836 0.05316 0.23842 1.17431 0.81417 0.72920 0.67904 0.75363 0.98383 0.90177 0.05096 0.23891 0.14524 1.17442 0.81423 0.74350 0.60871 0.90554 0.93391 0.74361 0.12020 0.21290 0.06785 1.17440 0.81405 0.77582 0.22414 0.90849 0.83989 0.80315 0.01417 0.01898 0.09126 1.17417 0.81399 0.74454 0.44976 0.90225 0.89381 0.87760 -0.04376 0.01347 0.16459 1.17429 0.81408 0.76891 0.25663 0.84173 0.89342 0.85524 -0.02751 0.09584 0.17985 1.17433 0.81412 0.75926 0.54859 0.83910 0.92495 0.84733 0.12574 0.17025 0.20568 1.17446 0.81421 0.78231 0.45354 0.87615 0.89337 0.78550 0.14802 0.16037 0.19081 1.17422 0.81437 0.73709 0.70182 0.86746 0.92348 0.91142 0.13471 0.17233 0.17083 0.50982 0.21764 0.51399 0.25144 0.51208 0.20648 0.51503 0.25003 0.51060 0.25405 0.50830 0.22331 0.51532 0.28104 0.51437 0.27764 0.49494 0.18106 0.42869 0.13363 0.48195 0.17441 0.48771 0.18004 0.44855 0.18414 0.51188 0.22426 0.47853 0.17415 0.51421 0.22804 0.50868 0.24083 0.50865 0.23987 0.50477 0.23131 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 O O O O O N N N N N 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 -0.556455 -0.440172 -0.430884 -0.479458 -0.442575 -0.349472 -0.164629 -0.302253 -0.003956 -0.032962 -0.176636 -0.135283 -0.097048 -0.167754 -0.471052 -0.324866 0.335664 0.009560 0.147513 -0.409365 -0.278738 -0.607746 0.272541 0.234574 0.281439 0.234939 0.235353 0.268393 0.203640 0.207988 0.324004 0.437678 0.343633 0.332249 0.367310 0.263863 0.347322 0.257752 0.250485 0.251481 0.263925 0.00000 1.51822296e+00 -7.73832197e-01 1.01532876e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8589 -1.9669 2.5807 5.0418 -131.7219 -136.8032 -128.6851 9.5623 -3.0201 -8.6569 0.6815 -4.3998 3.7183 9.5623 -3.0201 -8.6569 128.5505 -15.8597 18.8976 53.5753 -4.8440 -63.5835 46.2831 -24.8792 28.2901 -1.5636 -9101.8783 -1408.6474 -967.8306 840.1497 65.7959 215.4720 275.1367 -14.0548 214.1055 -1889.5330 -1695.5331 -374.8761 -1.1817 -2.0098 122.9053 0 -1117.1565758 8.22E-9 3.759E-5 0.5066992,-3.2711592,2.76446,7.1093181,-2.2454032,-6.4361802 C01 [X(C12H19N5O5)] 1.518223 -0.7738322 1.0153288 @ -0.000001346 0.000054481 -0.000043151 0.000006778 0.000003675 -0.000023476 0.000082143 0.000061414 0.000040502 0.000048524 -0.000069466 0.000089112 -0.000072487 -0.000038433 0.000022442 0.000122692 -0.000097607 0.000052080 -0.000007967 -0.000039820 -0.000019435 0.000009172 -0.000009678 -0.000025574 0.000045437 0.000031764 0.000070000 -0.000012959 -0.000017985 -0.000023245 0.000023711 0.000027141 -0.000026608 -0.000015537 0.000022752 0.000041668 -0.000037404 -0.000092326 0.000022156 0.000076954 0.000055307 0.000022602 -0.000097523 -0.000035883 -0.000059189 -0.000038608 0.000049193 -0.000002415 -0.000033026 0.000019209 -0.000018314 0.000002203 0.000007780 0.000005792 -0.000014785 0.000011489 0.000009739 -0.000029492 -0.000007563 -0.000052875 0.000077264 0.000066304 0.000095342 -0.000000781 0.000002026 -0.000011412 -0.000033526 0.000008412 0.000005177 0.000004832 -0.000013102 0.000002816 -0.000004032 0.000027335 -0.000029251 -0.000004263 0.000012742 0.000000097 0.000004999 0.000015714 -0.000020651 0.000010557 -0.000004715 0.000018288 0.000010497 -0.000005566 0.000002254 0.000003778 0.000009423 0.000008190 -0.000030818 0.000007623 -0.000008220 -0.000051214 -0.000017298 0.000025498 0.000004926 0.000005394 -0.000000513 -0.000008413 -0.000016371 -0.000034029 -0.000067099 -0.000007030 -0.000070751 -0.000001582 -0.000012771 -0.000021948 0.000049998 0.000019045 -0.000017421 -0.000013271 -0.000022055 -0.000030786 -0.000003552 -0.000015812 0.000004500 -0.000002267 0.000006771 -0.000008122 -0.000002514 -0.000001512 0.000009131 294.15889999999985 AuxInfo=1/0/N:22,20,15,16,21,18,13,14,11,12,17,19,6,8,10,9,7,5,3,4,1,2/CRV:2.3,5.3,6.3,11.3,12.3,14.2,15.2,16.2/rA:41OOOOONNN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s1;s2s11;s3s11;s4s12;s6s13;s5s14;s6s8;s17;s7s10s18;s9s18;s8s10;s7;s11;s12;s13;s14;s15;s15;s16;s16;s6;s1;s2;s3;s4;s20;s5;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000234521 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H19N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.15889999999985 0 1 AuxInfo=1/0/N:22,20,15,16,21,18,13,14,11,12,17,19,6,8,10,9,7,5,3,4,1,2/CRV:2.3,5.3,6.3,11.3,12.3,14.2,15.2,16.2/rA:41OOOOONNN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s1;s2s11;s3s11;s4s12;s6s13;s5s14;s6s8;s17;s7s10s18;s9s18;s8s10;s7;s11;s12;s13;s14;s15;s15;s16;s16;s6;s1;s2;s3;s4;s20;s5;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20401.inp" -scrdir="/scratch/" chk=000234521-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234521 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 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 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| 0.000387 0.000075 0.080535 0.027022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.668180e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.3296742305 258 604 258 83 83 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 41 41 41 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 0 294.15889999999985 AuxInfo=1/0/N:22,20,15,16,21,18,13,14,11,12,17,19,6,8,10,9,7,5,3,4,1,2/CRV:2.3,5.3,6.3,11.3,12.3,14.2,15.2,16.2/rA:41OOOOONNN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s1;s2s11;s3s11;s4s12;s6s13;s5s14;s6s8;s17;s7s10s18;s9s18;s8s10;s7;s11;s12;s13;s14;s15;s15;s16;s16;s6;s1;s2;s3;s4;s20;s5;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901571 0.000000 3.773160 3.747681 0.000000 2.611254 2.960410 5.293118 0.000000 3.432542 4.562602 4.751566 2.824821 0.000000 3.652181 4.706950 3.557634 6.126972 6.526700 0.000000 6.665622 7.107826 7.905822 8.516852 10.094433 4.714449 0.000000 2.608674 3.949245 4.728288 4.781299 6.032065 2.364250 4.077010 0.000000 7.178321 7.568554 7.774069 9.234737 10.543892 4.538278 1.400137 4.626552 0.000000 4.763510 5.500868 6.995753 6.331853 8.144368 4.245846 2.462807 2.444336 3.626257 0.000000 1.472748 2.477705 2.467671 2.985666 3.090819 3.663279 7.356429 3.462370 7.657425 5.753024 0.000000 2.459518 1.475581 3.076871 2.481140 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6.050216 6.721174 5.526131 7.695807 4.941062 8.900572 2.430898 1.431494 0.000000 6.242120 6.742097 6.514839 8.458507 9.509734 3.260222 2.201591 3.828709 1.363243 3.612726 6.579083 7.396754 5.555405 8.654721 4.735202 9.721330 2.685316 1.432891 2.274063 0.000000 3.433425 4.495231 6.001161 5.080243 6.800737 3.624647 3.591885 1.378699 4.521836 1.348963 4.509533 5.134620 4.542400 5.817973 4.243770 7.000744 2.381789 2.737822 2.262134 4.117578 0.000000 7.739974 8.084951 9.260496 9.355622 11.161665 6.138942 1.462424 5.213944 2.488389 3.100463 8.543179 9.068224 8.021428 9.969239 7.453108 11.265891 4.943733 3.687973 2.551706 3.595564 4.423665 0.000000 2.078625 3.428261 2.631780 3.268676 2.348587 4.286878 8.263581 4.300570 8.519984 6.654658 1.109989 2.181216 2.188252 2.783731 2.972627 2.829138 4.812691 6.234602 6.950839 7.387970 5.376119 9.474352 0.000000 3.414296 2.053233 2.692795 3.438797 3.616317 5.176377 8.616625 5.142853 8.862216 7.148309 2.185871 1.104391 2.728528 2.190808 4.259507 2.850253 5.563670 6.775814 7.410636 7.822752 6.030843 9.750444 2.565235 0.000000 2.928258 2.512769 2.044783 4.640978 5.217674 2.552289 6.133668 3.110697 6.185508 5.141011 2.179709 2.651894 1.103675 4.158011 2.196717 5.078737 3.009859 4.138910 5.021169 5.067420 4.240087 7.411446 3.079764 2.804626 0.000000 3.929734 2.601067 5.094468 2.087777 3.421467 6.853833 9.460827 5.949468 10.038426 7.530673 3.511808 2.152042 4.704747 1.107054 6.041601 2.169188 6.827535 7.971077 8.199702 9.210032 6.381404 10.345066 3.811529 2.516961 4.712723 0.000000 3.854824 5.126801 2.456820 6.209923 5.686093 2.083001 6.784152 3.916945 6.518819 6.154323 3.315647 4.637098 2.172371 5.877385 1.103094 6.209202 3.361885 4.532861 5.767508 5.187171 5.290384 8.210142 3.423091 4.742283 2.881145 6.751866 0.000000 2.465164 4.584272 3.252519 5.011972 4.817527 2.110723 6.264771 2.736555 6.356662 5.091835 2.588650 4.101662 2.210714 5.068911 1.105112 5.501651 2.765653 4.135629 5.053555 5.177966 4.033820 7.576251 2.773336 4.609392 2.966813 6.040465 1.793213 0.000000 4.359813 4.127164 4.370346 3.427504 2.067982 7.007873 10.661035 6.786647 11.009860 8.885733 3.436040 2.789027 4.552444 2.205912 5.776972 1.104465 7.437366 8.785568 9.353061 9.946314 7.611567 11.760003 2.959762 2.583853 5.063877 2.631250 6.116614 5.726518 0.000000 4.652499 4.610469 5.842668 2.791118 2.122092 7.911378 11.055305 7.163609 11.609776 9.005488 4.258525 3.527979 5.663672 2.170202 6.779994 1.108986 8.079075 9.387510 9.712287 10.672958 7.719684 12.003852 3.903408 3.767247 6.096954 2.384676 7.304619 6.518567 1.800404 0.000000 4.635928 5.423700 3.862894 7.071395 7.364780 1.019811 4.794575 3.272612 4.317601 4.831347 4.488030 5.559649 3.175662 6.935915 2.153547 7.685044 2.047918 2.632560 4.038544 2.959944 4.425600 6.255647 5.062967 5.785701 3.087110 7.650373 2.300776 2.928270 7.713895 8.744325 0.000000 1.057890 3.112474 3.981332 3.420534 4.485048 2.920667 5.613914 1.550806 6.136841 3.779923 2.120793 3.099568 2.537708 3.858902 2.583477 4.799286 2.586942 3.872350 4.245839 5.239071 2.480230 6.709101 2.900300 3.999782 2.712687 4.679908 3.657359 2.233540 5.322120 5.660747 3.929988 0.000000 2.681985 0.993747 4.501981 2.472888 4.612317 4.916635 6.838488 3.664596 7.470595 4.986655 2.778497 2.000347 3.513612 2.506229 4.596449 4.020619 4.549893 5.508811 5.614896 6.756817 3.955312 7.704980 3.725253 2.855455 3.107893 2.653977 5.549029 4.701472 4.511648 4.633491 5.729881 2.844230 0.000000 3.878800 4.280752 0.993269 5.296281 4.227059 4.101958 8.611691 5.207014 8.506908 7.579131 2.557546 3.300124 2.024867 4.421445 2.813940 4.414866 5.117486 6.414684 7.473855 7.226026 6.497344 9.970446 2.282427 2.923697 2.868521 5.179595 2.598378 3.299157 3.968670 5.504283 4.458560 4.273024 4.968339 0.000000 1.658297 2.866408 4.837345 1.022080 2.914559 5.245932 7.715552 3.862881 8.406920 5.550172 2.392182 2.411064 3.800676 2.018591 4.512761 2.952165 5.008739 6.219717 6.353355 7.604193 4.247601 8.610064 2.775300 3.478891 4.065748 2.846028 5.415990 4.089612 3.825741 3.521239 6.220036 2.461319 2.355644 4.867161 0.000000 6.732012 7.191642 6.426193 9.038511 9.839740 3.357684 3.228635 4.522296 2.112664 4.659400 6.877240 7.744079 5.674743 9.093379 4.789994 10.071039 3.221834 2.293766 3.346421 1.088979 5.030894 4.550186 7.612270 8.042644 5.239737 9.670494 5.015997 5.362776 10.188997 11.073055 2.737830 5.793403 7.338046 7.131555 8.185380 0.000000 3.094654 4.564145 5.235209 2.321294 0.995195 6.481457 9.703986 5.660871 10.262825 7.623567 3.200727 3.408483 4.688513 2.555309 5.327391 1.982104 6.624985 7.982364 8.325462 9.308933 6.279187 10.693090 2.660850 4.061917 5.364598 3.501730 5.896648 4.750214 2.867844 2.414271 7.393165 4.129595 4.400852 4.812450 2.343896 9.734445 0.000000 3.277397 4.428515 6.387856 4.454885 6.410443 4.460798 4.521562 2.097233 5.555705 2.088720 4.534959 5.013967 4.922586 5.410588 4.807756 6.592895 3.342568 3.830810 3.263927 5.209498 1.093889 5.150044 5.343288 6.015865 4.704422 5.941568 5.888624 4.443479 7.328218 7.191512 5.344829 2.559513 3.699533 6.795033 3.692033 6.122993 5.774759 0.000000 8.455475 9.035431 9.983180 10.183784 11.877376 6.687197 2.112757 5.896322 2.791313 3.854571 9.301522 9.941110 8.750645 10.839646 8.025294 12.081309 5.555935 4.266871 3.261677 3.988468 5.148823 1.102244 10.176386 10.634750 8.219314 11.275197 8.714650 8.089665 12.585744 12.834069 6.741127 7.414515 8.652821 10.652927 9.391640 4.839667 11.389065 5.870008 0.000000 8.357521 8.345985 9.633445 9.858859 11.757095 6.688214 2.113564 5.879010 2.803940 3.836006 9.051853 9.441842 8.467169 10.386081 8.028618 11.743595 5.547152 4.260182 3.249954 3.993542 5.127546 1.102409 10.036227 10.055044 7.744856 10.667899 8.768269 8.268243 12.191723 12.474030 6.724742 7.342516 8.017566 10.411771 9.176589 4.848803 11.330293 5.844293 1.796544 0.000000 7.416795 7.808534 9.346405 8.823070 10.787760 6.354753 2.081255 5.025936 3.374700 2.657882 8.348120 8.805475 8.024005 9.560576 7.545659 10.878286 5.053711 4.005806 2.642375 4.273434 4.000545 1.100917 9.280505 9.573466 7.439716 9.909118 8.401391 7.557087 11.456889 11.542574 6.638028 6.428801 7.308504 10.018138 8.117801 5.309856 10.245825 4.535312 1.802963 1.802207 0.000000 C12H19N5O5 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 0 294.15889999999985 AuxInfo=1/0/N:22,20,15,16,21,18,13,14,11,12,17,19,6,8,10,9,7,5,3,4,1,2/CRV:2.3,5.3,6.3,11.3,12.3,14.2,15.2,16.2/rA:41OOOOONNN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s1;s2s11;s3s11;s4s12;s6s13;s5s14;s6s8;s17;s7s10s18;s9s18;s8s10;s7;s11;s12;s13;s14;s15;s15;s16;s16;s6;s1;s2;s3;s4;s20;s5;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6136669 0.1322006 0.1185838 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= 14535 NPrTT= 74439 LenC2= 12295 LenP2D= 38672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.34D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1116.83312255933 -1116.85805409402 -0.024931534694 -1117.13125699591 -0.273202901893 -1117.14312341116 -0.011866415247 -1117.15358183494 -0.010458423780 -1117.15626647758 -0.002684642640 -1117.15636114410 -0.000094666519 -1117.15637905649 -0.000017912390 -1117.15638189995 -0.000002843460 -1117.15661247445 -0.000230574501 -1117.15661542871 -0.000002954263 -1117.15661451763 0.000000911079 -1117.15661559495 -0.000001077315 -1117.15661561334 -0.000000018388 -1117.15661561500 -0.000000001668 -1117.15661561514 -0.000000000140 -1117.15661561512 0.000000000023 -1117.15661561518 -0.000000000063 -1117.15661562 18 1.112198345614e+03 -6.431630670596e+03 2.292946035137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 124 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.59D+02 1.16D+01. AX will form 124 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 2.55D+02 2.34D+00. 123 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 8.57D-01 7.53D-02. 123 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 4.41D-04 1.49D-03. 91 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 8.33D-08 4.08D-05. 9 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 7.39D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.69D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 595 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.613 -14.558 185.099 14.708 2.458 117.542 430.913 -39.189 375.793 45.298 13.575 203.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5658.500S 2017-12-18T14:42:00.000+01:00 -18.77583 -18.75465 -18.75041 -18.74811 -18.73673 -14.09935 -14.06555 -14.05511 -14.03605 -14.02757 -10.02899 -9.99889 -9.99243 -9.96430 -9.95926 -9.95830 -9.95334 -9.95021 -9.94878 -9.94809 -9.94472 -9.93742 -0.99445 -0.94962 -0.93996 -0.93811 -0.92023 -0.90575 -0.89905 -0.89152 -0.83435 -0.79733 -0.75525 -0.71194 -0.69515 -0.67048 -0.65349 -0.63739 -0.61038 -0.59536 -0.56727 -0.55824 -0.53365 -0.52896 -0.50672 -0.49421 -0.48025 -0.46679 -0.45567 -0.45041 -0.44688 -0.43672 -0.43406 -0.42147 -0.42067 -0.41635 -0.41222 -0.40181 -0.39286 -0.38033 -0.37256 -0.37021 -0.36510 -0.36066 -0.34863 -0.34055 -0.33676 -0.33138 -0.29762 -0.29053 -0.27919 -0.27550 -0.27371 -0.26460 -0.25588 -0.24968 -0.24228 -0.23601 -0.23347 -0.22169 -0.21844 -0.20796 -0.20087 -0.09403 -0.06572 -0.02787 0.01076 0.02454 0.03264 0.05819 0.06681 0.07129 0.07235 0.08187 0.08828 0.09158 0.10088 0.10447 0.10871 0.11165 0.11850 0.12103 0.13093 0.13880 0.14029 0.14641 0.15088 0.15379 0.15725 0.15865 0.16441 0.17100 0.17517 0.18150 0.18878 0.20288 0.20716 0.20901 0.21255 0.22820 0.22996 0.23152 0.23768 0.24164 0.25692 0.25875 0.26146 0.27073 0.27269 0.27982 0.28381 0.28637 0.29581 0.30976 0.31799 0.32328 0.33199 0.33757 0.34079 0.34305 0.35283 0.35767 0.36591 0.36623 0.37499 0.38110 0.39273 0.39622 0.41262 0.41445 0.41972 0.43849 0.44122 0.44975 0.45848 0.46596 0.46858 0.47300 0.48975 0.50441 0.50991 0.51799 0.52498 0.54547 0.55710 0.56246 0.59393 0.60879 0.61512 0.62755 0.64446 0.64577 0.65128 0.65778 0.67540 0.67969 0.68566 0.69184 0.71190 0.73898 0.74162 0.76080 0.76990 0.79096 0.81100 0.82039 0.84249 0.84940 0.85504 0.87115 0.87664 0.89335 0.90407 0.90789 0.91967 0.93065 0.95091 0.95963 0.96496 0.98654 0.99196 1.00049 1.00693 1.02674 1.04774 1.04886 1.05700 1.07047 1.08189 1.09549 1.10490 1.10684 1.11200 1.12145 1.14005 1.15132 1.16504 1.17149 1.17978 1.20012 1.22224 1.25152 1.26704 1.30855 1.31898 1.37639 1.41055 1.44181 1.45777 1.49105 1.56275 1.64104 1.68340 1.71789 1.73753 1.85940 22.30478 22.42679 22.45516 22.51918 22.53086 22.54905 22.56281 22.58437 22.61375 22.63533 22.64736 22.69667 31.42255 31.45994 31.46716 31.51741 31.53964 41.48178 41.49455 41.52706 41.55005 41.58966 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 O O O O O N N N N N 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 -0.556419 -0.440207 -0.430909 -0.479398 -0.442507 -0.349468 -0.164725 -0.302185 -0.003949 -0.032898 -0.176656 -0.135061 -0.097228 -0.167985 -0.470937 -0.324940 0.335585 0.009668 0.147524 -0.409397 -0.278797 -0.607729 0.272603 0.234488 0.281518 0.234968 0.235303 0.268414 0.203676 0.208017 0.324014 0.437605 0.343650 0.332250 0.367326 0.263843 0.347336 0.257727 0.250481 0.251480 0.263917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N N N N C C C C C C C C C C C C -0.118814 -0.096557 -0.098659 -0.112072 -0.095171 -0.025453 -0.164725 -0.302185 -0.003949 -0.032898 0.095947 0.099428 0.184290 0.066983 0.032780 0.086753 0.335585 0.009668 0.147524 -0.145554 -0.021070 0.158149 0.00000 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