Gaussian 09 GINC-KIMIK2079 CBGUSER 000271704 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.1848999999998 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,23,20,21,11,22,18,19,5,6,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:45O1O1O1O1N2NNNCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;;s5s9s10;s9;s10;s12;s13;s14;s15;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4237.inp" -scrdir="/scratch/" chk=000271704.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 000271704 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 16 16 16 16 14 14 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 15.9949146 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 7 7 8 8 6 11 18 42 19 22 11 12 24 25 11 13 26 27 14 28 29 15 30 31 16 32 33 17 34 35 36 37 38 39 40 41 19 20 21 23 43 22 44 23 45 1.2362 1.2165 1.2209 1.2205 1.3867 1.3067 1.3749 1.051 1.4513 1.4666 1.5109 1.5352 1.1107 1.1135 1.5064 1.5363 1.1115 1.1109 1.5348 1.1075 1.1089 1.535 1.1078 1.1079 1.5259 1.1083 1.1081 1.5261 1.109 1.1077 1.0961 1.0967 1.0959 1.0968 1.0968 1.0958 1.4382 1.4383 1.4135 1.367 1.0963 1.3859 1.1059 1.4285 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 6 5 5 18 1 1 2 3 3 4 11 11 11 12 12 24 11 11 11 13 13 26 5 5 9 9 9 9 14 14 28 10 10 10 15 15 30 12 12 12 16 16 32 13 13 13 17 17 34 14 14 14 36 36 37 15 15 15 39 39 40 6 6 19 7 7 18 18 18 23 19 19 22 8 8 21 20 20 22 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 18 42 42 2 19 19 4 22 22 12 24 25 24 25 25 13 26 27 26 27 27 9 10 10 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 20 20 18 21 21 23 43 43 22 44 44 21 23 23 22 45 45 120.5159 118.5198 121.4436 120.0366 123.1591 118.026 118.8149 124.8447 117.5366 117.6187 112.0574 108.7046 110.7954 110.0659 109.5619 105.4424 111.0538 110.2967 111.0376 109.613 110.4279 104.201 115.2184 127.3807 117.3957 112.2849 110.4067 108.8283 109.949 109.615 105.5257 111.2227 110.5843 109.8074 109.588 109.8857 105.6015 111.6047 109.8849 109.9971 109.8498 109.8877 105.4347 111.4285 109.9506 110.1132 109.5567 109.7385 105.9027 111.8082 111.0537 111.8547 107.2019 107.4421 107.2257 111.7202 111.0708 111.929 107.076 107.4733 107.316 120.094 121.7964 118.1096 123.3578 116.9642 119.6779 121.2733 118.1032 120.6234 120.4122 119.2122 120.3757 120.3363 119.1261 120.5376 119.9892 121.5882 118.4225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 11 11 6 6 5 5 42 42 1 1 2 2 3 3 4 4 12 12 24 24 25 25 11 11 11 24 24 24 25 25 25 13 13 26 26 27 27 11 11 11 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 6 6 20 20 6 6 19 19 7 7 18 18 18 18 43 43 19 19 44 44 8 8 21 21 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 11 11 18 18 18 18 19 19 19 19 22 22 22 22 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 18 42 9 10 19 20 19 20 18 21 18 21 21 23 21 23 5 10 5 10 5 10 14 28 29 14 28 29 14 28 29 5 9 5 9 5 9 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 7 21 7 21 23 43 23 43 22 44 22 44 22 45 22 45 8 23 8 23 20 45 20 45 178.8758 -1.0765 179.4442 0.2993 -179.7419 0.3307 0.211 -179.7164 0.0101 -179.9007 179.9936 0.0828 179.92 -0.0571 -0.082 179.9409 109.91 -70.8552 -128.2178 51.0169 -12.7956 166.4392 -69.2647 53.8201 169.1985 169.6455 -67.2697 48.1087 54.1376 177.2224 -67.3992 80.378 -98.7507 -157.8961 22.9752 -42.9039 137.9673 -176.9358 -54.9294 61.2139 60.9398 -177.0537 -60.9104 -53.3046 68.7018 -175.1549 -179.5083 -57.394 58.2512 57.15 179.2643 -65.0905 -58.4224 63.6919 179.3371 -179.0948 59.2357 -57.0828 58.3224 -63.3471 -179.6656 -57.29 -178.9595 64.722 60.1996 179.8924 -60.3533 -61.9349 57.7579 177.5122 -177.497 -57.8042 61.9501 -60.5495 179.9646 60.0337 61.3482 -58.1377 -178.0685 177.2221 57.7362 -62.1947 0.3188 -179.7726 -179.7511 0.1574 179.7875 -0.1748 -0.1413 179.8964 179.844 -0.1331 -0.0703 179.9527 0.0353 -179.964 179.9966 -0.0027 179.9842 -0.039 -0.039 179.9378 -179.9654 0.0339 0.0575 -179.9432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 13660 LenP2D= 41824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.08D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00288 0.00301 0.00316 0.00405 0.00420 0.00612 0.00690 0.00811 0.01021 0.01244 0.01451 0.01523 0.01623 0.01714 0.01769 0.01836 0.01927 0.02034 0.02084 0.02102 0.02137 0.02243 0.03431 0.03512 0.03521 0.03544 0.03757 0.04096 0.04469 0.04775 0.04803 0.04833 0.04850 0.05290 0.05441 0.05516 0.05519 0.05541 0.05550 0.08242 0.08285 0.08319 0.08530 0.09333 0.09407 0.09557 0.09794 0.12129 0.12183 0.12184 0.12330 0.12874 0.12877 0.14368 0.15890 0.15939 0.16000 0.16000 0.16000 0.16002 0.16004 0.16014 0.16059 0.18541 0.21653 0.21840 0.21903 0.21953 0.22026 0.22342 0.22373 0.22409 0.23170 0.24468 0.24767 0.24959 0.25003 0.25009 0.25020 0.25145 0.25208 0.28590 0.28901 0.28965 0.29054 0.29670 0.29810 0.30183 0.31604 0.31835 0.32251 0.32454 0.32526 0.32551 0.32638 0.32714 0.32771 0.32785 0.32821 0.32840 0.32847 0.32914 0.33075 0.33862 0.34042 0.34043 0.34076 0.34096 0.34128 0.34145 0.34234 0.36185 0.36342 0.37797 0.38643 0.40215 0.40770 0.42426 0.46728 0.49805 0.50198 0.51191 0.62214 0.71812 0.80178 0.94874 0.95037 0.97579 RFO step: Lambda=-3.34797018D-07. 1 2 3 0.00167645 0.00000115 0.00000000 0.00000061 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.49198 2.43291 2.44744 2.44340 2.64565 2.50145 2.59388 1.96391 2.75877 2.78229 2.86198 2.94571 2.09652 2.08785 2.87354 2.94945 2.08797 2.09706 2.91962 2.09637 2.09410 2.92005 2.09388 2.09465 2.91744 2.09482 2.09293 2.91656 2.09508 2.09567 2.09082 2.08833 2.09099 2.08988 2.08804 2.09071 2.73563 2.71326 2.66924 2.62769 2.06216 2.64318 2.06526 2.69379 2.06562 2.03690 2.09173 2.17725 2.01420 2.12695 2.06913 2.08710 2.16558 2.05260 2.06500 1.98104 1.89550 1.89770 1.89680 1.90799 1.88239 1.96427 1.90133 1.94644 1.89449 1.90121 1.85207 2.02409 2.18644 2.07228 1.98144 1.92189 1.88384 1.91104 1.90730 1.85375 1.95611 1.92368 1.90465 1.90523 1.91410 1.85747 1.96320 1.90324 1.91255 1.91580 1.91505 1.85057 1.96321 1.90336 1.90834 1.91041 1.91507 1.86058 1.93917 1.94289 1.93964 1.88051 1.87840 1.88039 1.93706 1.94042 1.94179 1.87914 1.88148 1.88127 2.12304 2.10826 2.05188 2.13233 2.03778 2.11308 2.11594 2.04493 2.12231 2.07871 2.09377 2.11070 2.08034 2.08413 2.11872 2.08803 2.12030 2.07485 3.11592 -0.02821 3.13698 0.02490 3.13621 -0.00516 -0.00307 3.13875 -0.00638 3.13460 3.13638 -0.00582 3.14090 -0.00053 -0.00051 3.14124 1.90990 -1.25917 -2.26160 0.85251 -0.21764 2.89647 -1.13604 1.01365 3.03013 3.03618 -1.09731 0.91917 0.98576 3.13545 -1.13125 1.40857 -1.70277 -2.77267 0.39918 -0.73423 2.43762 -3.10797 -0.98229 1.05155 1.06933 -3.08818 -1.05433 -0.93998 1.18570 -3.06365 -3.10516 -0.97563 1.04286 1.02240 -3.13126 -1.11277 -1.00133 1.12820 -3.13651 -3.11847 1.04194 -0.98625 1.02851 -1.09427 -3.12246 -1.00023 -3.12301 1.13199 1.04290 3.13886 -1.04821 -1.07950 1.01646 3.11258 -3.10652 -1.01056 1.08556 -1.04480 -3.13595 1.05022 1.07396 -1.01719 -3.11420 3.10999 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0.00012 -0.00012 -0.00008 -0.00015 -0.00011 0.00037 -0.00024 -0.00011 -0.00014 0.00006 0.00009 0.00008 0.00011 -0.00008 0.00025 0.00003 -0.00005 -0.00002 0.00002 0.00006 0.00002 -0.00002 -0.00003 -0.00010 -0.00008 0.00006 -0.00004 0.00002 0.00002 -0.00011 0.00000 0.00011 -0.00005 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00002 0.00001 -0.00008 0.00005 -0.00007 0.00001 0.00032 0.00006 0.00008 -0.00014 0.00000 -0.00014 0.00013 0.00015 -0.00008 -0.00007 0.00022 0.00008 -0.00036 0.00011 -0.00009 0.00004 -0.00004 -0.00002 -0.00003 0.00008 -0.00003 0.00005 -0.00009 0.00005 0.00007 -0.00014 -0.00007 0.00034 -0.00022 0.00014 -0.00004 0.00005 0.00001 0.00007 -0.00005 -0.00003 -0.00006 0.00001 -0.00002 -0.00009 0.00014 0.00004 -0.00008 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00008 0.00007 -0.00005 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00005 0.00009 -0.00005 0.00000 -0.00002 0.00002 0.00004 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2.49235 2.43267 2.44733 2.44326 2.64572 2.50154 2.59397 1.96401 2.75869 2.78254 2.86201 2.94566 2.09650 2.08787 2.87360 2.94948 2.08796 2.09704 2.91951 2.09629 2.09416 2.92001 2.09389 2.09467 2.91733 2.09483 2.09303 2.91651 2.09509 2.09569 2.09084 2.08833 2.09101 2.08989 2.08804 2.09071 2.73562 2.71331 2.66920 2.62772 2.06217 2.64309 2.06531 2.69372 2.06563 2.03722 2.09179 2.17733 2.01406 2.12696 2.06899 2.08724 2.16573 2.05252 2.06494 1.98126 1.89558 1.89735 1.89691 1.90790 1.88242 1.96424 1.90131 1.94640 1.89457 1.90118 1.85212 2.02400 2.18649 2.07235 1.98130 1.92182 1.88418 1.91083 1.90744 1.85371 1.95617 1.92369 1.90472 1.90518 1.91407 1.85741 1.96320 1.90322 1.91246 1.91594 1.91508 1.85050 1.96319 1.90337 1.90833 1.91043 1.91509 1.86057 1.93917 1.94295 1.93955 1.88058 1.87835 1.88041 1.93704 1.94039 1.94181 1.87915 1.88147 1.88129 2.12299 2.10836 2.05184 2.13233 2.03776 2.11310 2.11599 2.04486 2.12234 2.07867 2.09373 2.11079 2.08026 2.08408 2.11884 2.08793 2.12037 2.07489 3.11502 -0.02879 3.13854 0.02557 3.13622 -0.00511 -0.00335 3.13850 -0.00685 3.13413 3.13583 -0.00637 3.14085 -0.00062 -0.00060 3.14113 1.91033 -1.25791 -2.26083 0.85411 -0.21698 2.89796 -1.13591 1.01334 3.02992 3.03600 -1.09793 0.91865 0.98551 3.13477 -1.13183 1.40948 -1.70276 -2.77169 0.39926 -0.73323 2.43772 -3.10773 -0.98207 1.05175 1.06956 -3.08797 -1.05415 -0.93983 1.18582 -3.06354 -3.10587 -0.97617 1.04216 1.02204 -3.13144 -1.11311 -1.00160 1.12810 -3.13676 -3.11902 1.04137 -0.98681 1.02794 -1.09485 -3.12303 -1.00068 -3.12347 1.13154 1.04409 3.14017 -1.04690 -1.07838 1.01770 3.11381 -3.10542 -1.00934 1.08677 -1.04484 -3.13598 1.05017 1.07393 -1.01721 -3.11424 3.10996 1.01882 -1.07822 -0.00356 3.13868 3.13779 -0.00316 -3.13955 0.00129 0.00230 -3.14005 -3.13898 0.00203 0.00201 -3.14017 -0.00030 3.14026 -3.14110 -0.00054 -3.14137 0.00010 0.00082 -3.14090 3.14050 -0.00009 -0.00096 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000032 0.006877 0.001677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.845944e-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 R43 R44 R45 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 7 7 8 8 6 11 18 42 19 22 11 12 24 25 11 13 26 27 14 28 29 15 30 31 16 32 33 17 34 35 36 37 38 39 40 41 19 20 21 23 43 22 44 23 45 1.3187 1.2874 1.2951 1.293 1.4 1.3237 1.3726 1.0393 1.4599 1.4723 1.5145 1.5588 1.1094 1.1048 1.5206 1.5608 1.1049 1.1097 1.545 1.1093 1.1082 1.5452 1.108 1.1084 1.5438 1.1085 1.1075 1.5434 1.1087 1.109 1.1064 1.1051 1.1065 1.1059 1.1049 1.1064 1.4476 1.4358 1.4125 1.3905 1.0912 1.3987 1.0929 1.4255 1.0931 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 6 5 5 18 1 1 2 3 3 4 11 11 11 12 12 24 11 11 11 13 13 26 5 5 9 9 9 9 14 14 28 10 10 10 15 15 30 12 12 12 16 16 32 13 13 13 17 17 34 14 14 14 36 36 37 15 15 15 39 39 40 6 6 19 7 7 18 18 18 23 19 19 22 8 8 21 20 20 22 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 18 42 42 2 19 19 4 22 22 12 24 25 24 25 25 13 26 27 26 27 27 9 10 10 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 20 20 18 21 21 23 43 43 22 44 44 21 23 23 22 45 45 116.7058 119.8474 124.7472 115.4052 121.8655 118.5523 119.5822 124.0786 117.6053 118.3161 113.505 108.6044 108.7305 108.6789 109.32 107.8527 112.5446 108.9381 111.5226 108.5461 108.9312 106.1159 115.972 125.2739 118.7332 113.5282 110.1163 107.9361 109.4947 109.2802 106.2121 112.077 110.219 109.1284 109.1615 109.6696 106.4249 112.4829 109.0476 109.5813 109.7674 109.724 106.0299 112.4837 109.0543 109.3398 109.4585 109.7257 106.6034 111.1065 111.3197 111.133 107.7455 107.6243 107.7386 110.9852 111.178 111.2563 107.6669 107.801 107.7886 121.6411 120.7946 117.5643 122.1733 116.7562 121.0705 121.2347 117.1659 121.5994 119.1014 119.9642 120.9345 119.1945 119.4121 121.3935 119.6355 121.4842 118.8803 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 11 11 6 6 5 5 42 42 1 1 2 2 3 3 4 4 12 12 24 24 25 25 11 11 11 24 24 24 25 25 25 13 13 26 26 27 27 11 11 11 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 6 6 20 20 6 6 19 19 7 7 18 18 18 18 43 43 19 19 44 44 8 8 21 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 11 11 18 18 18 18 19 19 19 19 22 22 22 22 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 18 42 9 10 19 20 19 20 18 21 18 21 21 23 21 23 5 10 5 10 5 10 14 28 29 14 28 29 14 28 29 5 9 5 9 5 9 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 7 21 7 21 23 43 23 43 22 44 22 44 22 45 22 45 8 23 8 23 20 45 20 178.5291 -1.6166 179.7355 1.4265 179.6918 -0.2956 -0.1757 179.8369 -0.3658 179.5993 179.7015 -0.3333 179.9605 -0.0305 -0.029 179.98 109.4289 -72.1454 -129.5803 48.8454 -12.47 165.9556 -65.0906 58.0776 173.6136 173.9605 -62.8713 52.6647 56.4797 179.6479 -64.8161 80.7048 -97.5614 -158.8621 22.8716 -42.0685 139.6652 -178.0736 -56.2811 60.2496 61.268 -176.9396 -60.4089 -53.8571 67.9353 -175.534 -177.9124 -55.8993 59.7512 58.5791 -179.4078 -63.7573 -57.3722 64.6409 -179.7086 -178.6751 59.6986 -56.5081 58.929 -62.6972 -178.9039 -57.309 -178.9353 64.858 59.7536 179.8432 -60.0579 -61.8507 58.2389 178.3378 -177.9907 -57.901 62.1978 -59.8624 -179.6767 60.1733 61.5335 -58.2808 -178.4308 178.1891 58.3748 -61.7751 -0.1911 179.8452 179.7967 -0.167 -179.8905 0.0717 0.1216 -179.9162 -179.8584 0.1116 0.1072 -179.9228 -0.0181 179.9248 -179.9786 -0.0357 -179.9887 0.0021 0.0417 -179.9676 179.9437 -0.0007 -0.047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1848999999998 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,23,20,21,11,22,18,19,5,6,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:45O1O1O1O1N2NNNCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;;s5s9s10;s9;s10;s12;s13;s14;s15;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157121 0.000000 7.028457 6.157299 0.000000 6.206428 4.773276 2.164031 0.000000 3.892170 5.524518 6.890729 7.283047 0.000000 2.583183 4.138947 6.316558 6.337794 1.386651 0.000000 1.236192 1.216512 5.985686 5.005179 4.312141 2.925691 0.000000 6.023397 4.984039 1.220907 1.220508 6.451879 5.668887 4.915173 0.000000 5.917909 7.778312 8.933583 9.572328 2.381764 3.688896 6.563242 8.657098 0.000000 4.120516 6.236810 9.200728 9.243145 2.523256 2.925370 5.107333 8.593262 2.578143 0.000000 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4.715187 5.380930 5.822820 6.700097 6.647962 0.000000 2.306608 2.299584 4.730506 4.147466 3.697549 2.437530 1.451303 3.775146 6.074335 5.196298 4.775590 6.938536 5.438922 6.640267 6.285045 7.867443 6.977614 1.438191 0.000000 4.255244 4.765926 4.097355 4.720913 2.794763 2.458171 3.826880 3.749761 4.909360 5.179433 4.100779 5.799326 5.680548 5.348174 6.952765 6.681869 7.766901 1.438256 2.467012 0.000000 3.559857 2.685555 3.556825 2.734782 4.838987 3.720062 2.442218 2.474820 7.210271 6.569702 6.020006 8.066862 6.802476 7.622318 7.668191 8.819068 8.280996 2.465611 1.413453 2.815968 0.000000 4.730847 4.071379 2.301544 2.302202 5.022939 4.202408 3.726094 1.466587 7.279791 7.127051 6.305143 8.132039 7.453051 7.568672 8.503076 8.775170 9.149458 2.827620 2.429360 2.421015 1.385891 0.000000 5.013266 4.944392 2.731347 3.586936 4.161662 3.702826 4.277053 2.496200 6.232604 6.518396 5.467721 7.083124 6.958565 6.505431 8.182933 7.758319 8.915663 2.445066 2.827264 1.366951 2.444019 1.428521 0.000000 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2.183766 2.865625 2.741542 1.107459 4.147180 2.177562 4.958546 2.759909 6.310244 6.006755 7.168918 6.384090 8.391908 8.623249 7.700052 2.574885 3.101125 2.182937 3.358472 0.000000 7.750983 9.635056 10.506042 11.306221 4.334430 5.614161 8.432913 10.341214 2.164524 4.120827 3.464642 1.108882 5.179989 2.174339 6.223412 2.765328 7.402359 6.622001 7.949610 6.642171 9.042090 9.021178 7.891593 2.428864 2.547594 3.619011 4.819140 1.764513 0.000000 3.487696 5.419658 8.741348 8.572781 3.056006 2.897841 4.398968 8.040176 3.885894 2.187249 2.731708 5.036866 1.107784 5.827203 2.173393 7.114054 2.760670 4.019493 4.628377 5.036763 5.945591 6.626832 6.231978 3.794728 4.462406 3.102497 2.593668 4.920969 5.840195 0.000000 5.147931 7.151721 10.002938 10.084431 3.647043 4.094002 6.090383 9.433468 3.275470 2.177449 2.769176 4.362197 1.107949 5.535990 2.177339 6.728393 2.757191 5.327730 6.186644 6.097194 7.493499 8.009907 7.383160 2.724749 4.001599 2.518354 3.101646 4.189476 4.911052 1.764914 0.000000 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2.185022 7.111326 1.095877 8.577554 6.999727 8.066839 7.190673 9.107140 9.219412 8.314825 4.943670 4.754305 4.401515 4.954466 2.581579 3.136466 7.063327 6.660825 3.094600 2.542331 7.157277 6.746123 1.767054 1.765108 0.000000 4.752789 6.376222 10.678454 10.157124 5.630208 5.270840 5.720778 9.847755 6.195912 4.232147 5.199932 7.226493 2.803998 8.184431 2.184231 9.335737 1.096787 6.221966 6.407696 7.360215 7.633621 8.535099 8.410541 5.822495 6.861098 4.772732 4.437187 6.879663 7.919091 2.580614 3.122795 8.697156 7.757591 2.532579 3.092796 9.918831 10.085831 9.105582 0.000000 5.817046 7.548638 12.193411 11.636643 6.667676 6.425258 6.926320 11.340638 6.831840 4.703923 5.970661 7.585940 3.488637 8.646762 2.176125 9.590020 1.096783 7.524344 7.736883 8.711391 9.034012 9.988515 9.839612 6.373635 7.677157 4.879348 4.842049 7.010021 8.206190 3.770697 3.769473 9.322987 8.288837 2.502391 2.502014 10.125458 10.407888 9.181103 1.764181 0.000000 6.076679 7.902425 11.734682 11.463244 5.969747 6.011006 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0.36602 0.92619 0.82196 0.87236 -0.11501 0.02053 0.16670 1.17430 0.81408 0.75055 0.54453 0.94379 0.88299 0.81836 0.02404 0.13623 0.19619 1.17435 0.81397 0.75293 0.61658 0.93146 0.90439 0.78895 0.18263 0.17163 0.18368 1.17429 0.81399 0.76243 0.35662 0.79012 0.92787 0.89036 -0.04692 -0.17215 0.08940 1.17439 0.81398 0.75685 0.57055 0.93695 0.89230 0.78616 0.09482 0.15086 0.18996 0.51059 0.27836 0.50698 0.26359 0.50999 0.25533 0.51039 0.25731 0.51554 0.28992 0.51366 0.27156 0.51438 0.27538 0.51312 0.27338 0.51363 0.28672 0.51483 0.26786 0.51293 0.27876 0.51476 0.28477 0.51458 0.27311 0.51446 0.26194 0.51476 0.27426 0.51400 0.26557 0.51423 0.26019 0.51471 0.27183 0.46158 0.16152 0.50475 0.19916 0.49288 0.18081 0.50406 0.20765 8.6652 2.1381 -1.0947 8.9920 -161.9700 -143.1454 -139.3626 -1.3155 -2.0013 5.7227 -13.8106 5.0139 8.7967 -1.3155 -2.0013 5.7227 256.8153 39.6167 4.2907 9.2346 -10.5423 16.6870 -17.6199 11.0800 -24.7854 -18.8172 -11147.6467 -4114.9396 -784.6474 -129.1404 -263.5392 -264.1134 45.0165 -85.5903 9.1573 -2291.9412 -1720.3547 -840.2508 54.7573 -12.8921 -83.6456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1848999999998 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,23,20,21,11,22,18,19,5,6,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:45O1O1O1O1N2NNNCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;;s5s9s10;s9;s10;s12;s13;s14;s15;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277945 0.000000 7.176830 6.278064 0.000000 6.319919 4.803101 2.286008 0.000000 3.908634 5.630747 6.968432 7.381374 0.000000 2.602562 4.231185 6.381998 6.406976 1.400020 0.000000 1.318698 1.287440 6.062727 5.033445 4.345800 2.945832 0.000000 6.107164 5.026803 1.295131 1.292989 6.490968 5.684832 4.921305 0.000000 5.846659 7.844916 9.117462 9.743451 2.408695 3.697005 6.563488 8.784893 0.000000 3.872771 6.113779 9.195179 9.188613 2.527700 2.831212 4.936394 8.513823 2.611546 0.000000 4.332604 6.359901 8.289833 8.626805 1.323713 2.319048 5.086168 7.783161 1.514497 1.520612 0.000000 6.646617 8.659790 9.942952 10.596684 3.459375 4.648285 7.403982 9.638278 1.558802 3.297469 2.570346 0.000000 3.895640 6.081404 9.559511 9.404094 3.325184 3.377829 5.005354 8.814628 3.528638 1.560783 2.562850 4.536240 0.000000 6.705929 8.492458 9.259635 10.005438 3.573271 4.641576 7.275477 9.025753 2.596093 4.053995 3.162966 1.544995 5.479415 0.000000 4.188273 6.313009 10.647405 10.217301 4.713517 4.519492 5.442999 9.781943 4.870338 2.576177 3.932655 5.621541 1.545222 6.567759 0.000000 7.880308 9.636560 10.414413 11.164996 5.069265 6.031498 8.476131 10.210659 3.969507 5.226064 4.587891 2.568018 6.702063 1.543842 7.608093 0.000000 4.957188 6.817229 11.284131 10.751858 5.793836 5.530332 6.103180 10.393628 5.988712 3.957180 5.130475 6.907981 2.567833 7.947206 1.543378 9.045568 0.000000 2.861796 3.703294 5.039545 5.060396 2.399370 1.372623 2.545101 4.312231 4.807867 4.202546 3.578049 5.739631 4.634734 5.490274 5.713647 6.849066 6.581644 0.000000 2.389662 2.375807 4.792247 4.181160 3.740164 2.462629 1.459877 3.769528 6.128371 5.077185 4.781562 7.019567 5.319947 6.746037 6.113317 8.018768 6.843642 1.447633 0.000000 4.292418 4.841386 4.164193 4.809459 2.804545 2.442038 3.826390 3.774852 5.016456 5.124046 4.126940 5.929581 5.642169 5.508530 6.887339 6.869414 7.737999 1.435794 2.465922 0.000000 3.644960 2.735029 3.633083 2.769124 4.889398 3.748033 2.446031 2.476513 7.297513 6.461539 6.042787 8.179025 6.688798 7.765305 7.487278 9.003329 8.128761 2.490259 1.412500 2.841719 0.000000 4.810257 4.133682 2.369025 2.376033 5.054773 4.212556 3.733855 1.472322 7.387446 7.041597 6.332668 8.263891 7.369444 7.733846 8.363456 8.975331 9.039180 2.839940 2.423490 2.434309 1.398708 0.000000 5.082130 5.018539 2.774095 3.663955 4.195060 3.712791 4.287105 2.502227 6.371450 6.476306 5.517318 7.245043 6.926141 6.700079 8.110363 7.979894 8.874609 2.462840 2.828297 1.390516 2.462857 1.425495 0.000000 6.289266 8.368765 9.912735 10.486686 3.179561 4.356752 7.107393 9.555913 1.109432 2.792006 2.143976 2.183671 3.299278 3.532363 4.571013 4.745691 5.520401 5.527841 6.788925 5.816504 7.998884 8.150220 7.170935 0.000000 6.270888 8.086606 8.573444 9.429629 2.465134 3.859661 6.801141 8.380856 1.104843 3.512987 2.142199 2.188634 4.295205 2.814183 5.743422 4.243394 6.755609 4.731062 6.141214 4.626490 7.167411 7.054666 5.901842 1.789714 0.000000 4.830959 7.088388 10.176030 10.221659 3.369828 3.859578 5.943811 9.528684 2.663859 1.104908 2.150267 2.920103 2.180342 3.882028 2.814360 4.827478 4.237450 5.225534 6.121752 6.070989 7.502353 8.058543 7.438911 2.676369 3.731571 0.000000 3.146031 5.375322 8.925713 8.720731 2.797312 2.641810 4.260639 8.147534 3.460162 1.109719 2.186752 3.915044 2.188920 4.331919 2.763542 5.392396 4.220539 3.923523 4.578573 5.019692 5.973896 6.691816 6.296852 3.829141 4.291642 1.770029 0.000000 6.534694 8.649655 10.590802 11.044955 3.917213 4.902570 7.437248 10.174048 2.202270 2.999748 2.820951 1.109349 4.275010 2.182113 5.101962 2.801977 6.456820 6.110569 7.265378 6.525581 8.511910 8.761947 7.869078 2.541897 3.108261 2.307913 3.536753 0.000000 7.699773 9.717147 10.695585 11.492107 4.362759 5.634288 8.451035 10.480553 2.172965 4.228429 3.495877 1.108150 5.303084 2.178446 6.376348 2.788607 7.566614 6.688591 8.015449 6.750926 9.140455 9.137417 8.035143 2.441068 2.529034 3.747789 4.945905 1.773441 0.000000 3.275512 5.304021 8.724335 8.502582 3.109558 2.866690 4.243834 7.949485 3.951620 2.204353 2.795825 5.143851 1.108033 5.919844 2.177021 7.257304 2.798955 3.943813 4.520328 4.987011 5.836505 6.536810 6.184055 3.855395 4.497974 3.101841 2.582683 5.055514 5.949203 0.000000 4.914070 7.040523 10.063339 10.083477 3.689846 4.057319 5.944267 9.415068 3.327841 2.190547 2.809721 4.446435 1.108440 5.608669 2.183892 6.840263 2.794278 5.288011 6.112373 6.106956 7.433362 7.983764 7.407332 2.776447 4.038976 2.507632 3.099556 4.271587 5.016544 1.775088 0.000000 7.063776 8.702109 8.713170 9.687917 3.591907 4.754592 7.475727 8.620702 2.803112 4.670215 3.488457 2.175715 5.982093 1.108533 7.221614 2.184008 8.520064 5.406680 6.742512 5.140040 7.629021 7.403079 6.241238 3.782443 2.566858 4.667826 5.008864 3.093162 2.533427 6.275982 6.036426 0.000000 5.788373 7.506157 8.593911 9.164263 3.055278 3.878528 6.322880 8.256398 2.841245 3.613822 2.831887 2.181875 5.112062 1.107529 6.142890 2.182700 7.569893 4.689306 5.846461 4.854645 6.877258 6.946817 6.038201 3.862998 3.153109 3.629521 3.640708 2.538699 3.094148 5.456625 5.451954 1.770174 0.000000 3.474173 5.540442 10.331557 9.717010 4.814484 4.344199 4.774590 9.382254 5.356324 2.807059 4.208322 6.005111 2.176100 6.734036 1.108668 7.727590 2.179719 5.441558 5.633493 6.737217 6.993898 7.991040 7.889512 5.260466 6.219283 3.168433 2.535737 5.454251 6.876293 2.518768 3.094244 7.423387 6.146057 0.000000 5.046478 7.221020 11.493310 11.133786 5.210454 5.209158 6.335014 10.660148 4.913535 2.786055 4.216072 5.410285 2.180036 6.451013 1.108983 7.321181 2.183400 6.486443 6.979614 7.609826 8.378034 9.219162 8.888212 4.532040 5.899405 2.569525 3.044014 4.720774 6.079854 3.092156 2.545625 7.215479 6.129275 1.778098 0.000000 8.803952 10.608221 11.130545 12.016873 5.742719 6.836689 9.417238 11.007450 4.279728 5.888396 5.190323 2.834675 7.274893 2.199500 8.214531 1.106414 9.591726 7.672247 8.912876 7.595354 9.889976 9.787039 8.704760 4.905053 4.453609 5.403295 6.207626 3.165772 2.601231 7.877086 7.258207 2.550881 3.109223 8.452254 7.864251 0.000000 8.163806 9.732359 10.142195 10.941809 5.504370 6.350859 8.627454 9.994260 4.789940 5.948612 5.249052 3.531369 7.465371 2.201197 8.379276 1.105099 9.844122 6.989907 8.094960 6.904786 8.956250 8.851351 7.882096 5.669458 4.931524 5.668156 5.969466 3.817654 3.805399 7.925815 7.694610 2.530288 2.526997 8.392521 8.158251 1.786260 0.000000 7.808821 9.643612 11.039348 11.597581 5.420562 6.254351 8.523607 10.724519 4.303485 5.082095 4.769104 2.837508 6.569593 2.199905 7.273204 1.106505 8.748299 7.181560 8.251190 7.405233 9.319045 9.445778 8.561249 4.965553 4.817666 4.525638 5.156126 2.618283 3.151840 7.233875 6.773002 3.110887 2.552411 7.343495 6.868971 1.786015 1.786256 0.000000 4.517282 6.157951 10.621353 10.003542 5.715193 5.275146 5.526264 9.704711 6.285663 4.289479 5.291338 7.358075 2.833205 8.296095 2.197182 9.501504 1.105918 6.154563 6.277555 7.314753 7.476506 8.409922 8.347296 5.904647 6.925845 4.809759 4.473407 7.031924 8.067837 2.611233 3.151119 8.769496 7.846344 2.541721 3.108705 10.092619 10.235991 9.292285 0.000000 5.507359 7.251018 12.127815 11.447298 6.754772 6.411131 6.676486 11.176996 6.929301 4.769674 6.063726 7.722131 3.529967 8.746223 2.198882 9.746479 1.104943 7.440699 7.574745 8.665598 8.844028 9.845483 9.774590 6.462962 7.754794 4.928828 4.888326 7.159065 8.382013 3.810685 3.812841 9.395157 8.339591 2.523208 2.528077 10.311183 10.541139 9.347948 1.784839 0.000000 5.823674 7.714801 11.762736 11.393753 6.059052 6.015579 6.928860 10.953692 5.916220 4.281836 5.303023 6.885301 2.839981 8.074061 2.200939 9.180143 1.106354 7.103611 7.518268 8.133267 8.794088 9.593165 9.304896 5.267000 6.643212 4.443030 4.788048 6.483785 7.403365 3.172430 2.613444 8.599935 7.840528 3.108767 2.551768 9.610538 10.051847 8.928296 1.787504 1.786577 0.000000 1.769063 3.766103 7.044268 6.759081 2.167638 1.039254 2.512211 6.206301 4.113300 2.510305 2.608174 4.987958 2.898223 5.110658 3.770524 6.406777 4.804088 2.046493 2.594583 3.352417 4.000117 4.754125 4.507762 4.634689 4.504654 3.561047 2.058994 5.016505 6.017111 2.402693 3.788295 5.414078 4.293222 3.432726 4.511419 7.255799 6.778169 6.455361 4.561960 5.595600 5.429091 0.000000 4.945582 5.805641 4.842233 5.788968 2.417533 2.644964 4.701058 4.670421 4.294943 4.927843 3.689761 5.197590 5.552233 4.790021 6.927238 6.185510 7.831237 2.164033 3.444080 1.091249 3.932634 3.437464 2.171295 5.126246 3.745657 5.772936 5.014656 5.923677 5.918837 5.033597 5.860272 4.287703 4.308334 6.921350 7.550337 6.808804 6.269331 6.823546 7.514367 8.812706 8.104266 3.673079 0.000000 3.953712 2.378586 3.985537 2.450737 5.864337 4.633799 2.639800 2.701171 8.269135 7.214001 6.952045 9.133848 7.350971 8.725837 7.982335 9.920121 8.532612 3.478712 2.175222 3.934604 1.092888 2.173108 3.456499 8.938900 8.198334 8.251846 6.637235 9.395304 10.123111 6.475280 8.154487 8.645114 7.793706 7.389951 8.902898 10.842727 9.851221 10.172658 7.820343 9.152519 9.272693 4.706703 5.025510 0.000000 6.161900 6.075897 2.424819 3.980597 4.855763 4.610162 5.378927 2.696182 6.822980 7.271238 6.168109 7.653735 7.761479 7.031041 9.023544 8.263609 9.785386 3.462206 3.920817 2.171631 3.438094 2.175317 1.093080 7.636821 6.203473 8.185476 7.175650 8.385557 8.343417 7.050855 8.146745 6.418914 6.484061 8.867629 9.769883 8.904195 8.100359 8.954102 9.271213 10.721512 10.145124 5.481757 2.533182 4.340435 0.000000 0.2935896 0.1265597 0.0965622 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= 260 260 260 261 261 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 16653 NPrTT= 84804 LenC2= 13631 LenP2D= 41668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.27D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1102.40685947824 -1102.54474324621 -0.137883767964 -1100.75283957400 1.791903672210 -1100.84243127814 -0.089591704148 -1102.35097800202 -1.508546723870 -1102.86605147091 -0.515073468900 -1102.60023194662 0.265819524299 -1102.99925308701 -0.399021140395 -1102.97464939124 0.024603695776 -1103.07098809458 -0.096338703343 -1103.08785049974 -0.016862405162 -1103.09787453898 -0.010024039238 -1103.10065641974 -0.002781880763 -1103.10093330016 -0.000276880417 -1103.10094633992 -0.000013039764 -1103.10100839323 -0.000062053306 -1103.10101357689 -0.000005183667 -1103.10100507040 0.000008506492 -1103.10101421199 -0.000009141584 -1103.10101477351 -0.000000561527 -1103.10101478049 -0.000000006971 -1103.10101478120 -0.000000000717 -1103.10101478142 -0.000000000221 -1103.10101478145 -0.000000000027 -1103.10101478143 0.000000000020 -1103.10101478 25 1.099285510654e+03 -6.392374069154e+03 2.280571904809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. 3.40915797e+00 8.41188998e-01 -4.30701934e-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 42 43 44 45 8 8 8 8 7 7 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 0.094364991 -0.012124591 0.009739124 -0.067444360 -0.063057228 0.035996202 -0.030875237 0.080046263 -0.048608796 -0.056160944 -0.070153730 0.040146881 -0.012893881 0.009345885 -0.008845493 0.017074835 -0.005006087 0.004509243 -0.020457220 0.057403302 -0.035191296 0.069275616 -0.010126518 0.008074459 0.000053461 -0.001313200 -0.013375537 -0.000170491 0.003615303 0.009820583 0.007375217 0.008215807 -0.002294072 0.005135798 0.004488434 -0.001044265 0.000875814 -0.004588334 -0.001178346 -0.003066290 -0.001342715 0.000268393 0.000409593 -0.000899211 0.002039340 -0.002505915 0.004646823 0.004221258 0.002160275 -0.006530728 0.000996792 0.004502367 -0.007734995 0.004895946 -0.014225972 0.017903185 -0.011248000 0.025155968 0.000761442 0.000239594 -0.005213103 -0.015829983 0.009344024 0.017030585 0.008956256 -0.004880010 -0.025260672 0.002630230 -0.002329539 0.001537023 -0.001033777 0.002053524 -0.000089599 -0.003854734 0.005398626 -0.003448014 -0.000513174 -0.003677074 -0.001758074 -0.002755596 -0.000991785 0.000125491 -0.000105571 0.001495837 -0.000792621 0.000721989 0.000203382 -0.000563968 -0.000827174 0.000728839 0.000958626 0.000424618 0.000385744 0.000820013 -0.000311577 -0.001255229 0.000817864 -0.000339800 -0.000193857 -0.001093279 0.000873140 -0.000520477 0.000578064 0.001537065 -0.000485029 0.004167122 0.003676183 -0.003818914 -0.003691039 0.003483843 0.003316036 0.003618791 -0.004343354 0.004016705 -0.005812094 -0.001245609 -0.001364334 0.002902435 -0.004549846 0.002375256 0.003515131 0.002467269 -0.005334826 -0.013443517 0.008348671 -0.004374253 0.000176341 -0.003957642 0.002328425 0.004704937 0.005452339 -0.003105033 0.001629933 -0.002452872 0.001521949 0.094364991 0.019828317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1103.13263030387 -1103.13265169935 -0.000021395484 -1103.13264695837 0.000004740986 -1103.13271843472 -0.000071476353 -1103.13271827427 0.000000160448 -1103.13271293534 0.000005338930 -1103.13271884260 -0.000005907253 -1103.13272281699 -0.000003974390 -1103.13272308251 -0.000000265527 -1103.13272308567 -0.000000003159 -1103.13272308652 -0.000000000852 -1103.13272308655 -0.000000000028 -1103.13272308660 -0.000000000050 -1103.13272309 13 1.098016123063e+03 -6.358323117940e+03 2.264445275204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V V V -18.813754 -18.812636 -18.798817 -18.798486 -14.224656 -14.210827 -14.087819 -14.057945 -10.009454 -9.998120 -9.984078 -9.973344 -9.959639 -9.954340 -9.944249 -9.929763 -9.921254 -9.918606 -9.913653 -9.906494 -9.902876 -9.891941 -9.891719 -1.119054 -1.107502 -0.970785 -0.958708 -0.952132 -0.854515 -0.816132 -0.774815 -0.748411 -0.737903 -0.729962 -0.693103 -0.673024 -0.672273 -0.644412 -0.617536 -0.593156 -0.587467 -0.561162 -0.548445 -0.537240 -0.525719 -0.517526 -0.496934 -0.482581 -0.479943 -0.475293 -0.468748 -0.468411 -0.446822 -0.439750 -0.431936 -0.425452 -0.423796 -0.416630 -0.405928 -0.399114 -0.393990 -0.393317 -0.386510 -0.369748 -0.360047 -0.357757 -0.352998 -0.343962 -0.331525 -0.324874 -0.317343 -0.309393 -0.305220 -0.299673 -0.296672 -0.294409 -0.284297 -0.282239 -0.280760 -0.276549 -0.265453 -0.261695 -0.256467 -0.243316 -0.237699 -0.218246 -0.151706 -0.136945 -0.077472 -0.060055 -0.036022 0.030363 0.042755 0.058517 0.065483 0.070654 0.074287 0.085988 0.094531 0.094972 0.102275 0.102758 0.106154 0.112841 0.116036 0.127044 0.132418 0.134577 0.137796 0.144919 0.146270 0.148809 0.153345 0.155680 0.156411 0.160625 0.166218 0.169410 0.171164 0.176334 0.183847 0.184742 0.189141 0.191984 0.198617 0.203289 0.210146 0.216025 0.223300 0.226601 0.231644 0.233988 0.238341 0.256255 0.261033 0.262750 0.266396 0.274311 0.276932 0.279500 0.287344 0.294039 0.297134 0.300704 0.303328 0.306555 0.313272 0.318747 0.325672 0.335695 0.337874 0.346558 0.351115 0.355230 0.359152 0.366525 0.368274 0.375080 0.376446 0.379737 0.387603 0.402329 0.404000 0.420547 0.425124 0.434013 0.439404 0.452904 0.459165 0.464842 0.472276 0.477007 0.484737 0.496786 0.499918 0.510597 0.527430 0.538660 0.547513 0.551609 0.556384 0.564073 0.586763 0.595929 0.602833 0.614428 0.617756 0.631598 0.638872 0.655756 0.662568 0.666702 0.672118 0.687068 0.692746 0.704624 0.733733 0.733992 0.747703 0.792972 0.812141 0.825106 0.839295 0.850680 0.877005 0.884694 0.889130 0.910753 0.922031 0.929382 0.946393 0.952854 0.966265 0.977609 0.991644 0.994072 1.009773 1.020045 1.026342 1.048577 1.061737 1.067877 1.077310 1.081276 1.085356 1.089181 1.096944 1.111712 1.129333 1.148791 1.162116 1.178136 1.189835 1.193323 1.223155 1.232389 1.243932 1.280679 1.304745 1.341595 1.374399 1.385346 1.401391 1.421408 1.474583 1.494588 1.512641 1.558829 1.601484 1.745188 1.779819 22.214434 22.422584 22.515050 22.526522 22.545781 22.548737 22.598568 22.614708 22.615765 22.641557 22.646167 22.650245 22.659974 22.673139 22.730152 31.325905 31.354492 31.486610 31.517014 41.446512 41.450278 41.541735 41.567096 29.116900 29.116687 29.116868 29.116886 22.047094 22.046825 22.043738 22.045963 15.955380 15.954023 15.954003 15.955228 15.952905 15.954161 15.953953 15.956123 15.956413 15.958351 15.958470 15.958771 15.958763 15.957648 15.957585 2.473708 2.488958 2.229728 2.560457 2.813289 1.729002 1.801746 1.925431 1.560044 1.413853 1.663478 1.495039 1.847047 1.614554 1.895093 1.544655 1.469854 1.500363 1.916026 1.612924 1.235809 1.624971 1.783403 2.343929 1.639913 1.756230 2.098275 1.321014 1.703172 2.238644 1.278199 1.023118 1.281279 2.095238 1.206805 1.369435 1.270835 1.225515 1.067132 1.056308 1.089732 1.430739 1.204370 1.213629 1.202207 1.100819 1.202065 1.295287 1.249281 1.274798 1.201096 1.071086 1.099222 1.942844 1.730768 2.068532 1.753326 2.382237 2.354607 2.386595 2.260295 2.583924 1.743389 2.459844 2.411572 1.704970 1.961731 2.015505 2.732248 1.773066 1.184916 2.348469 2.213828 1.935943 1.307672 1.107248 1.567649 1.732967 1.463828 1.096759 1.154649 1.321500 1.480540 1.605849 1.603613 2.230763 1.158491 1.284143 1.535235 1.640999 1.555678 1.918022 1.614932 1.298247 1.151336 1.123076 1.245410 1.301374 1.552346 1.445712 1.775594 1.945551 1.355313 1.511156 1.495696 1.613364 1.765296 1.829333 1.516814 1.403483 2.270577 1.312759 1.438686 1.349550 1.510152 1.456126 1.415489 1.559060 1.580062 1.441972 1.574326 1.534019 1.552617 1.921867 1.606647 1.583841 1.564116 1.786111 2.051151 1.660662 1.516750 2.486852 2.147911 1.939464 2.029632 1.867413 1.704620 1.823899 1.971917 2.130092 2.193021 2.541992 2.148604 2.646930 2.474956 2.195076 1.733301 2.362440 2.228581 2.120378 2.235156 2.442651 2.022689 2.549524 2.504958 2.292627 2.225689 2.079346 2.512530 2.895661 2.574971 2.314552 2.046984 1.955391 2.117940 2.152701 2.202362 2.486939 2.342547 2.467630 2.361425 2.445908 2.229291 2.340474 2.319610 2.271424 2.395751 2.349932 2.444463 2.649842 2.945055 2.811342 2.622709 2.787411 2.880100 3.007108 2.774577 2.935711 2.870810 2.993084 2.790328 2.769414 2.953000 2.779442 2.777823 2.726692 2.671203 2.942618 2.687827 2.835061 2.716978 2.680385 2.765565 2.680215 2.841264 2.667233 2.770667 2.702935 2.667881 2.610413 2.671444 2.600424 2.704140 2.685757 2.707438 2.830614 3.810270 2.977021 3.706141 3.083436 3.182168 3.387195 3.707599 3.958657 4.675600 4.813164 5.307086 5.359152 57.414206 57.419498 57.416954 57.413339 57.408040 57.409951 57.405877 57.398018 57.399886 57.372549 57.384495 57.377608 57.379516 57.399911 57.383751 80.066121 80.066856 80.088203 80.047577 105.850756 105.851376 105.838400 105.837236 1.098016123063D+03 PT6898.300S 2018-03-15T14:13:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N 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 -0.249456 -0.167696 -0.189583 -0.186564 0.007598 -0.443739 0.043016 0.028814 -0.526990 -0.556452 0.143691 -0.369965 -0.359409 -0.344421 -0.341305 -0.700848 -0.704963 0.316561 0.199981 -0.285059 -0.520576 0.413995 -0.366829 0.211049 0.229429 0.234679 0.232300 0.194547 0.214786 0.210241 0.213498 0.199644 0.217305 0.208310 0.200462 0.212316 0.223600 0.210984 0.220431 0.225579 0.213455 0.376897 0.296085 0.326311 0.288291 0.00000 -14.21083 -14.08782 -14.05794 -10.00945 -9.99812 -9.98408 -9.97334 -9.95964 -9.95434 -9.94425 -9.92976 -9.92125 -9.91861 -9.91365 -9.90649 -9.90288 -9.89194 -9.89172 -1.11905 -1.10750 -0.97079 -0.95871 -0.95213 -0.85451 -0.81613 -0.77481 -0.74841 -0.73790 -0.72996 -0.69310 -0.67302 -0.67227 -0.64441 -0.61754 -0.59316 -0.58747 -0.56116 -0.54845 -0.53724 -0.52572 -0.51753 -0.49693 -0.48258 -0.47994 -0.47529 -0.46875 -0.46841 -0.44682 -0.43975 -0.43194 -0.42545 -0.42380 -0.41663 -0.40593 -0.39911 -0.39399 -0.39332 -0.38651 -0.36975 -0.36005 -0.35776 -0.35300 -0.34396 -0.33152 -0.32487 -0.31734 -0.30939 -0.30522 -0.29967 -0.29667 -0.29441 -0.28430 -0.28224 -0.28076 -0.27655 -0.26545 -0.26170 -0.25647 -0.24332 -0.23770 -0.21825 -0.15171 -0.13695 -0.07747 -0.06005 -0.03602 0.03036 0.04276 0.05852 0.06548 0.07065 0.07429 0.08599 0.09453 0.09497 0.10228 0.10276 0.10615 0.11284 0.11604 0.12704 0.13242 0.13458 0.13780 0.14492 0.14627 0.14881 0.15335 0.15568 0.15641 0.16062 0.16622 0.16941 0.17116 0.17633 0.18385 0.18474 0.18914 0.19198 0.19862 0.20329 0.21015 0.21602 0.22330 0.22660 0.23164 0.23399 0.23834 0.25625 0.26103 0.26275 0.26640 0.27431 0.27693 0.27950 0.28734 0.29404 0.29713 0.30070 0.30333 0.30656 0.31327 0.31875 0.32567 0.33570 0.33787 0.34656 0.35112 0.35523 0.35915 0.36653 0.36827 0.37508 0.37645 0.37974 0.38760 0.40233 0.40400 0.42055 0.42512 0.43401 0.43940 0.45290 0.45917 0.46484 0.47228 0.47701 0.48474 0.49679 0.49992 0.51060 0.52743 0.53866 0.54751 0.55161 0.55638 0.56407 0.58676 0.59593 0.60283 0.61443 0.61776 0.63160 0.63887 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6PZ 5 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13271 0.85890 0.98056 0.94404 0.86276 1.28356 1.15356 0.17837 0.45131 0.42819 1.13276 0.85881 0.99233 0.93349 1.16790 1.05791 1.05996 0.33389 0.30375 0.34889 1.13276 0.85883 0.99103 0.92913 1.30512 0.96787 1.01239 0.41882 0.26335 0.33407 1.13276 0.85882 0.99141 0.92974 1.22313 1.01766 1.04452 0.37430 0.28766 0.34817 1.15993 0.83002 0.90302 0.78103 0.96495 0.96654 0.93258 0.02742 0.19075 0.26103 1.15917 0.83098 0.83035 0.76655 0.96497 1.02565 1.09893 0.13258 0.25542 0.36989 1.15964 0.83049 0.89040 0.65306 0.94168 0.98817 0.98139 0.07257 0.18789 0.27220 1.15965 0.83048 0.89321 0.64583 1.00161 0.94926 0.96117 0.17493 0.12006 0.24838 1.17426 0.81415 0.72380 0.68911 0.91117 0.87761 0.88866 0.17332 0.12816 0.14714 1.17424 0.81416 0.72088 0.67555 0.92198 0.87028 0.89354 0.25437 0.07919 0.15384 1.17448 0.81397 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0.78220 0.10734 0.14459 0.18880 0.51004 0.27728 0.50980 0.26037 0.51223 0.25767 0.51080 0.25564 0.51419 0.29213 0.51346 0.27303 0.51372 0.27560 0.51304 0.27881 0.51333 0.28684 0.51493 0.27209 0.51247 0.27591 0.51418 0.28973 0.51049 0.28039 0.51075 0.26744 0.51054 0.28131 0.51030 0.27146 0.51063 0.26598 0.51064 0.28074 0.46513 0.16538 0.50663 0.19272 0.49643 0.16831 0.50519 0.20277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N 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 -0.273954 -0.189684 -0.213362 -0.208176 -0.017261 -0.434483 0.022497 0.015424 -0.527374 -0.558037 0.185962 -0.364386 -0.356465 -0.343913 -0.337003 -0.687950 -0.692569 0.304222 0.258436 -0.299527 -0.498567 0.445316 -0.368643 0.212681 0.229836 0.230102 0.233565 0.193684 0.213505 0.210679 0.208151 0.199831 0.212979 0.211619 0.196089 0.209119 0.221817 0.208148 0.218242 0.223395 0.208623 0.369492 0.300644 0.335262 0.292037 0.00000 3.59362334e+00 1.09140226e+00 -4.95083157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.1341 2.7741 -1.2584 9.6286 -164.1802 -143.6615 -139.9139 -0.9665 -2.4110 5.8847 -14.9283 5.5903 9.3380 -0.9665 -2.4110 5.8847 282.7883 51.4393 8.2160 10.3317 -0.5898 18.5899 -18.2359 13.8704 -24.2304 -16.5882 -11326.0234 -4267.9067 -788.4914 -246.6259 -307.8691 -364.3161 33.8836 -111.7106 -3.5443 -2302.1050 -1725.8572 -863.8983 38.7026 -19.5431 -115.6468 0 -1103.1327231 7.321E-9 5.551E-5 -11.0988321,4.1562666,6.9425655,-0.718584,-1.7925271,4.3751091 C01 [X(C15H22N4O4)] 3.5936233 1.0914023 -0.4950832 @ 0.000274182 -0.000009592 0.000003152 0.000111428 0.000109284 -0.000067379 0.000044739 -0.000058113 0.000025568 0.000063177 0.000053211 -0.000039708 -0.000007185 -0.000057758 -0.000034133 -0.000066909 0.000036489 0.000026422 -0.000395048 -0.000100747 0.000064892 -0.000195765 -0.000004267 -0.000009473 0.000026856 0.000017855 0.000090658 0.000016077 -0.000002683 0.000040945 0.000089051 -0.000010691 -0.000067515 0.000013028 0.000017211 -0.000040164 0.000012569 -0.000000027 0.000004898 0.000045191 0.000020800 0.000010454 -0.000007646 -0.000003285 -0.000008011 -0.000030947 0.000002729 -0.000009519 0.000003585 0.000001918 0.000005795 -0.000024321 -0.000013019 0.000026086 0.000023714 0.000029710 -0.000033623 -0.000024630 -0.000014293 -0.000000940 -0.000042400 0.000011527 -0.000015086 0.000172801 -0.000004981 0.000002864 -0.000059783 -0.000001217 -0.000008699 -0.000023667 0.000001680 -0.000000953 -0.000022756 0.000003782 0.000003238 -0.000007469 0.000008835 0.000002311 0.000000947 0.000010314 -0.000007289 -0.000020685 0.000019068 -0.000000457 0.000022196 0.000012706 0.000021501 0.000013103 -0.000008261 -0.000007550 0.000001145 -0.000007137 -0.000002888 -0.000001190 -0.000003310 -0.000007578 -0.000026253 -0.000017357 -0.000000687 0.000002638 0.000001674 0.000005783 0.000001692 0.000002041 0.000004759 -0.000006655 -0.000000917 0.000003947 0.000004466 -0.000010036 0.000002272 -0.000001467 0.000002904 -0.000010465 0.000011849 0.000004735 0.000007484 -0.000000601 0.000009072 0.000001846 -0.000002277 -0.000001315 0.000010081 0.000007574 -0.000028584 0.000016001 0.000008014 0.000001798 -0.000002675 -0.000003554 -0.000014573 0.000001363 0.000001187 -0.000007180 -0.000007528 300.1848999999998 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,23,20,21,11,22,18,19,5,6,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:45O1O1O1O1N2NNNCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;;s5s9s10;s9;s10;s12;s13;s14;s15;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000271704 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H22N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1848999999998 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,23,20,21,11,22,18,19,5,6,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:45O1O1O1O1N2NNNCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;;s5s9s10;s9;s10;s12;s13;s14;s15;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10327.inp" -scrdir="/scratch/" chk=000271704-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 000271704 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 16 16 16 16 14 14 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 15.9949146 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 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 0 2 2 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 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| 0.000381 0.000081 0.105994 0.025556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.176460e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1892.7290209813 274 640 274 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1848999999998 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,23,20,21,11,22,18,19,5,6,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:45O1O1O1O1N2NNNCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;;s5s9s10;s9;s10;s12;s13;s14;s15;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277945 0.000000 7.176829 6.278063 0.000000 6.319919 4.803101 2.286008 0.000000 3.908634 5.630747 6.968431 7.381374 0.000000 2.602561 4.231184 6.381997 6.406976 1.400020 0.000000 1.318698 1.287440 6.062727 5.033446 4.345799 2.945831 0.000000 6.107164 5.026803 1.295131 1.292990 6.490967 5.684831 4.921305 0.000000 5.846659 7.844917 9.117462 9.743452 2.408696 3.697006 6.563488 8.784893 0.000000 3.872771 6.113779 9.195179 9.188613 2.527700 2.831212 4.936394 8.513822 2.611546 0.000000 4.332604 6.359900 8.289833 8.626805 1.323713 2.319048 5.086167 7.783160 1.514497 1.520612 0.000000 6.646617 8.659791 9.942951 10.596685 3.459376 4.648286 7.403983 9.638278 1.558802 3.297469 2.570346 0.000000 3.895640 6.081405 9.559511 9.404095 3.325184 3.377830 5.005354 8.814628 3.528638 1.560783 2.562850 4.536240 0.000000 6.705928 8.492458 9.259634 10.005438 3.573271 4.641576 7.275476 9.025752 2.596093 4.053994 3.162966 1.544995 5.479415 0.000000 4.188273 6.313009 10.647404 10.217301 4.713517 4.519492 5.442998 9.781942 4.870338 2.576177 3.932656 5.621542 1.545222 6.567759 0.000000 7.880308 9.636560 10.414412 11.164997 5.069265 6.031498 8.476131 10.210658 3.969507 5.226064 4.587891 2.568018 6.702063 1.543842 7.608094 0.000000 4.957189 6.817229 11.284130 10.751858 5.793837 5.530332 6.103180 10.393628 5.988712 3.957180 5.130476 6.907981 2.567833 7.947206 1.543378 9.045568 0.000000 2.861795 3.703294 5.039544 5.060396 2.399370 1.372623 2.545101 4.312231 4.807867 4.202547 3.578048 5.739632 4.634735 5.490273 5.713647 6.849065 6.581644 0.000000 2.389661 2.375806 4.792247 4.181161 3.740163 2.462628 1.459877 3.769528 6.128370 5.077184 4.781561 7.019567 5.319947 6.746036 6.113316 8.018767 6.843642 1.447633 0.000000 4.292417 4.841386 4.164193 4.809460 2.804544 2.442038 3.826390 3.774852 5.016455 5.124046 4.126939 5.929581 5.642170 5.508529 6.887339 6.869413 7.737999 1.435794 2.465923 0.000000 3.644959 2.735029 3.633083 2.769125 4.889398 3.748032 2.446031 2.476513 7.297513 6.461538 6.042786 8.179025 6.688798 7.765305 7.487277 9.003329 8.128761 2.490259 1.412500 2.841719 0.000000 4.810256 4.133682 2.369025 2.376033 5.054773 4.212556 3.733855 1.472321 7.387447 7.041597 6.332668 8.263891 7.369445 7.733846 8.363456 8.975331 9.039180 2.839940 2.423491 2.434309 1.398708 0.000000 5.082129 5.018539 2.774095 3.663956 4.195059 3.712791 4.287105 2.502227 6.371450 6.476306 5.517317 7.245043 6.926141 6.700078 8.110362 7.979893 8.874609 2.462840 2.828298 1.390516 2.462856 1.425495 0.000000 6.289266 8.368766 9.912734 10.486686 3.179562 4.356752 7.107392 9.555913 1.109431 2.792005 2.143976 2.183671 3.299278 3.532363 4.571013 4.745691 5.520401 5.527841 6.788925 5.816504 7.998884 8.150220 7.170934 0.000000 6.270887 8.086605 8.573443 9.429628 2.465134 3.859661 6.801141 8.380856 1.104843 3.512987 2.142199 2.188635 4.295205 2.814183 5.743422 4.243394 6.755609 4.731061 6.141214 4.626489 7.167410 7.054666 5.901841 1.789714 0.000000 4.830959 7.088388 10.176029 10.221659 3.369828 3.859578 5.943811 9.528683 2.663859 1.104908 2.150267 2.920103 2.180342 3.882028 2.814360 4.827478 4.237450 5.225534 6.121751 6.070988 7.502352 8.058543 7.438911 2.676369 3.731571 0.000000 3.146032 5.375323 8.925713 8.720732 2.797312 2.641810 4.260640 8.147534 3.460162 1.109719 2.186752 3.915044 2.188921 4.331919 2.763542 5.392396 4.220539 3.923524 4.578573 5.019692 5.973897 6.691817 6.296852 3.829141 4.291642 1.770029 0.000000 6.534694 8.649656 10.590802 11.044956 3.917214 4.902571 7.437249 10.174048 2.202270 2.999748 2.820952 1.109350 4.275011 2.182113 5.101963 2.801977 6.456821 6.110569 7.265378 6.525580 8.511911 8.761947 7.869078 2.541897 3.108261 2.307913 3.536753 0.000000 7.699773 9.717148 10.695585 11.492108 4.362760 5.634289 8.451036 10.480553 2.172965 4.228429 3.495877 1.108150 5.303085 2.178447 6.376349 2.788607 7.566614 6.688591 8.015450 6.750926 9.140455 9.137418 8.035143 2.441068 2.529035 3.747789 4.945905 1.773441 0.000000 3.275513 5.304022 8.724334 8.502583 3.109557 2.866691 4.243834 7.949485 3.951620 2.204352 2.795825 5.143852 1.108033 5.919844 2.177021 7.257304 2.798955 3.943813 4.520328 4.987010 5.836505 6.536810 6.184055 3.855394 4.497973 3.101841 2.582683 5.055515 5.949203 0.000000 4.914070 7.040523 10.063338 10.083477 3.689846 4.057319 5.944266 9.415068 3.327841 2.190547 2.809721 4.446436 1.108439 5.608669 2.183892 6.840263 2.794278 5.288011 6.112372 6.106955 7.433362 7.983764 7.407331 2.776447 4.038976 2.507632 3.099556 4.271587 5.016545 1.775088 0.000000 7.063775 8.702109 8.713169 9.687917 3.591907 4.754592 7.475727 8.620702 2.803112 4.670214 3.488456 2.175715 5.982093 1.108533 7.221614 2.184008 8.520063 5.406680 6.742511 5.140039 7.629020 7.403079 6.241237 3.782443 2.566857 4.667826 5.008863 3.093162 2.533427 6.275981 6.036426 0.000000 5.788373 7.506157 8.593911 9.164264 3.055279 3.878529 6.322880 8.256398 2.841245 3.613822 2.831887 2.181875 5.112062 1.107528 6.142891 2.182700 7.569893 4.689307 5.846461 4.854644 6.877258 6.946817 6.038201 3.862998 3.153109 3.629522 3.640708 2.538700 3.094148 5.456625 5.451954 1.770174 0.000000 3.474174 5.540443 10.331556 9.717010 4.814484 4.344199 4.774591 9.382254 5.356324 2.807059 4.208322 6.005111 2.176099 6.734036 1.108666 7.727590 2.179718 5.441558 5.633492 6.737216 6.993898 7.991040 7.889512 5.260466 6.219282 3.168433 2.535736 5.454251 6.876293 2.518768 3.094243 7.423386 6.146057 0.000000 5.046478 7.221020 11.493309 11.133786 5.210454 5.209158 6.335014 10.660148 4.913535 2.786055 4.216072 5.410285 2.180036 6.451012 1.108984 7.321181 2.183400 6.486444 6.979614 7.609826 8.378034 9.219162 8.888212 4.532039 5.899405 2.569525 3.044014 4.720774 6.079855 3.092156 2.545625 7.215479 6.129275 1.778098 0.000000 8.803952 10.608221 11.130544 12.016874 5.742719 6.836689 9.417237 11.007450 4.279728 5.888396 5.190323 2.834674 7.274893 2.199500 8.214531 1.106413 9.591725 7.672247 8.912875 7.595353 9.889976 9.787039 8.704760 4.905052 4.453609 5.403294 6.207626 3.165772 2.601231 7.877085 7.258207 2.550881 3.109223 8.452253 7.864251 0.000000 8.163806 9.732359 10.142196 10.941810 5.504370 6.350860 8.627455 9.994260 4.789940 5.948613 5.249053 3.531369 7.465372 2.201197 8.379277 1.105099 9.844123 6.989907 8.094960 6.904785 8.956251 8.851352 7.882096 5.669459 4.931525 5.668156 5.969466 3.817654 3.805399 7.925816 7.694610 2.530289 2.526997 8.392521 8.158252 1.786260 0.000000 7.808821 9.643612 11.039348 11.597581 5.420562 6.254351 8.523607 10.724519 4.303485 5.082095 4.769104 2.837508 6.569593 2.199905 7.273205 1.106506 8.748299 7.181560 8.251189 7.405232 9.319045 9.445778 8.561249 4.965552 4.817666 4.525638 5.156126 2.618283 3.151840 7.233875 6.773002 3.110887 2.552411 7.343494 6.868971 1.786015 1.786256 0.000000 4.517282 6.157951 10.621353 10.003542 5.715193 5.275146 5.526264 9.704711 6.285663 4.289479 5.291338 7.358076 2.833205 8.296095 2.197182 9.501504 1.105918 6.154564 6.277555 7.314753 7.476506 8.409923 8.347296 5.904647 6.925845 4.809759 4.473407 7.031925 8.067838 2.611234 3.151119 8.769495 7.846344 2.541721 3.108705 10.092619 10.235991 9.292285 0.000000 5.507359 7.251019 12.127814 11.447298 6.754772 6.411131 6.676486 11.176996 6.929301 4.769674 6.063726 7.722131 3.529967 8.746223 2.198882 9.746480 1.104943 7.440699 7.574745 8.665598 8.844028 9.845483 9.774589 6.462961 7.754793 4.928828 4.888326 7.159066 8.382014 3.810685 3.812841 9.395157 8.339591 2.523208 2.528077 10.311183 10.541140 9.347948 1.784838 0.000000 5.823674 7.714802 11.762736 11.393753 6.059052 6.015580 6.928860 10.953692 5.916220 4.281836 5.303024 6.885301 2.839980 8.074060 2.200939 9.180143 1.106354 7.103611 7.518268 8.133267 8.794088 9.593165 9.304896 5.267000 6.643212 4.443030 4.788048 6.483786 7.403365 3.172430 2.613444 8.599935 7.840528 3.108766 2.551768 9.610538 10.051847 8.928296 1.787505 1.786576 0.000000 1.769063 3.766103 7.044267 6.759081 2.167637 1.039253 2.512211 6.206301 4.113300 2.510305 2.608174 4.987959 2.898223 5.110658 3.770524 6.406778 4.804089 2.046493 2.594582 3.352416 4.000116 4.754124 4.507761 4.634689 4.504653 3.561047 2.058995 5.016506 6.017112 2.402693 3.788295 5.414078 4.293223 3.432726 4.511419 7.255799 6.778170 6.455361 4.561960 5.595600 5.429091 0.000000 4.945581 5.805641 4.842233 5.788968 2.417532 2.644964 4.701058 4.670421 4.294943 4.927842 3.689760 5.197590 5.552233 4.790021 6.927238 6.185509 7.831237 2.164033 3.444080 1.091248 3.932633 3.437464 2.171295 5.126246 3.745656 5.772936 5.014657 5.923677 5.918837 5.033596 5.860272 4.287702 4.308333 6.921350 7.550337 6.808804 6.269331 6.823546 7.514367 8.812706 8.104265 3.673079 0.000000 3.953712 2.378586 3.985537 2.450737 5.864337 4.633798 2.639800 2.701170 8.269135 7.214001 6.952044 9.133848 7.350971 8.725837 7.982335 9.920121 8.532613 3.478712 2.175222 3.934604 1.092888 2.173107 3.456499 8.938900 8.198334 8.251846 6.637236 9.395305 10.123111 6.475280 8.154487 8.645113 7.793706 7.389952 8.902898 10.842727 9.851221 10.172658 7.820344 9.152520 9.272693 4.706703 5.025510 0.000000 6.161900 6.075897 2.424818 3.980597 4.855763 4.610163 5.378928 2.696181 6.822981 7.271238 6.168109 7.653736 7.761480 7.031041 9.023545 8.263609 9.785387 3.462206 3.920817 2.171632 3.438094 2.175317 1.093081 7.636822 6.203473 8.185477 7.175651 8.385558 8.343418 7.050855 8.146746 6.418914 6.484061 8.867629 9.769884 8.904195 8.100359 8.954102 9.271213 10.721512 10.145124 5.481757 2.533182 4.340435 0.000000 C15H22N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1848999999998 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,23,20,21,11,22,18,19,5,6,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:45O1O1O1O1N2NNNCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;;s5s9s10;s9;s10;s12;s13;s14;s15;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2935896 0.1265597 0.0965622 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= 16653 NPrTT= 84804 LenC2= 13631 LenP2D= 41668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.27D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1102.41044778432 -1102.55500070177 -0.144552917448 -1100.37518457096 2.179816130808 -1102.65949945713 -2.284314886170 -1102.92084889640 -0.261349439262 -1102.56268823875 0.358160657644 -1102.98236300066 -0.419674761909 -1103.02769663243 -0.045333631764 -1103.12003488362 -0.092338251196 -1103.12188683478 -0.001851951155 -1103.13086870624 -0.008981871465 -1103.13236565110 -0.001496944863 -1103.13243027730 -0.000064626197 -1103.13249044040 -0.000060163102 -1103.13249707889 -0.000006638486 -1103.13268493721 -0.000187858319 -1103.13268231488 0.000002622332 -1103.13268781444 -0.000005499565 -1103.13268694247 0.000000871973 -1103.13269049931 -0.000003556843 -1103.13269116959 -0.000000670279 -1103.13269117461 -0.000000005022 -1103.13269117578 -0.000000001168 -1103.13269117622 -0.000000000442 -1103.13269117620 0.000000000018 -1103.13269118 25 1.098016216818e+03 -6.358323046725e+03 2.264445117750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652456 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= 690000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.62D+03 3.32D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 9.99D+02 9.41D+00. 135 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 2.42D+00 1.64D-01. 135 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.69D-03 5.17D-03. 83 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 3.75D-07 5.80D-05. 14 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 4.34D-11 6.94D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.71D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.35D-14 Solved reduced A of dimension 639 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.213 -6.376 235.008 6.755 37.006 146.977 830.350 2.749 501.967 36.507 166.256 290.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6638.100S 2018-03-15T14:41:57.000+01:00 -18.81377 -18.81264 -18.79882 -18.79849 -14.22467 -14.21083 -14.08782 -14.05795 -10.00945 -9.99813 -9.98408 -9.97334 -9.95964 -9.95434 -9.94425 -9.92976 -9.92124 -9.91860 -9.91365 -9.90649 -9.90288 -9.89194 -9.89172 -1.11906 -1.10750 -0.97079 -0.95871 -0.95213 -0.85451 -0.81613 -0.77482 -0.74841 -0.73790 -0.72996 -0.69310 -0.67302 -0.67227 -0.64441 -0.61754 -0.59316 -0.58747 -0.56116 -0.54845 -0.53724 -0.52572 -0.51753 -0.49694 -0.48259 -0.47995 -0.47530 -0.46874 -0.46841 -0.44682 -0.43975 -0.43193 -0.42545 -0.42380 -0.41664 -0.40593 -0.39911 -0.39399 -0.39331 -0.38651 -0.36975 -0.36005 -0.35776 -0.35300 -0.34396 -0.33152 -0.32488 -0.31734 -0.30939 -0.30522 -0.29967 -0.29667 -0.29441 -0.28430 -0.28224 -0.28077 -0.27655 -0.26546 -0.26170 -0.25647 -0.24332 -0.23770 -0.21825 -0.15171 -0.13695 -0.07747 -0.06006 -0.03602 0.03035 0.04274 0.05852 0.06548 0.07065 0.07429 0.08598 0.09453 0.09497 0.10227 0.10275 0.10615 0.11284 0.11604 0.12705 0.13241 0.13458 0.13779 0.14492 0.14627 0.14881 0.15334 0.15568 0.15640 0.16062 0.16621 0.16941 0.17116 0.17634 0.18384 0.18474 0.18914 0.19198 0.19861 0.20329 0.21014 0.21602 0.22329 0.22659 0.23164 0.23398 0.23833 0.25624 0.26103 0.26273 0.26639 0.27431 0.27692 0.27948 0.28733 0.29403 0.29711 0.30071 0.30335 0.30655 0.31329 0.31873 0.32568 0.33570 0.33789 0.34652 0.35111 0.35524 0.35914 0.36653 0.36827 0.37508 0.37645 0.37976 0.38762 0.40232 0.40399 0.42056 0.42513 0.43402 0.43941 0.45291 0.45916 0.46487 0.47227 0.47700 0.48473 0.49678 0.49993 0.51061 0.52742 0.53867 0.54751 0.55160 0.55639 0.56406 0.58675 0.59594 0.60283 0.61444 0.61776 0.63162 0.63886 0.65575 0.66258 0.66671 0.67213 0.68707 0.69275 0.70463 0.73374 0.73399 0.74770 0.79298 0.81216 0.82512 0.83930 0.85068 0.87700 0.88470 0.88914 0.91076 0.92204 0.92938 0.94639 0.95284 0.96629 0.97760 0.99163 0.99408 1.00976 1.02004 1.02633 1.04857 1.06172 1.06788 1.07730 1.08128 1.08536 1.08918 1.09694 1.11173 1.12934 1.14878 1.16212 1.17814 1.18985 1.19333 1.22315 1.23238 1.24392 1.28067 1.30475 1.34159 1.37441 1.38533 1.40140 1.42142 1.47457 1.49460 1.51264 1.55884 1.60146 1.74517 1.77982 22.21443 22.42259 22.51505 22.52652 22.54578 22.54874 22.59857 22.61471 22.61576 22.64156 22.64617 22.65025 22.65998 22.67314 22.73015 31.32590 31.35449 31.48661 31.51701 41.44650 41.45028 41.54173 41.56709 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N 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 -0.273927 -0.189664 -0.213358 -0.208174 -0.017287 -0.434444 0.022518 0.015406 -0.527172 -0.557940 0.186063 -0.364356 -0.356453 -0.344157 -0.336957 -0.687783 -0.692593 0.304049 0.258234 -0.299355 -0.498350 0.445408 -0.368796 0.212608 0.229776 0.230044 0.233546 0.193658 0.213498 0.210660 0.208126 0.199865 0.213008 0.211592 0.196068 0.209104 0.221790 0.208123 0.218244 0.223407 0.208627 0.369460 0.300592 0.335247 0.292044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N N N C C C C C C C C C C C C C C C -0.273927 -0.189664 -0.213358 -0.208174 -0.017287 -0.064984 0.022518 0.015406 -0.084788 -0.094350 0.186063 0.042800 0.062333 0.068717 0.070703 -0.048766 -0.042315 0.304049 0.258234 0.001237 -0.163103 0.445408 -0.076752 0.00000 -3.68452006e+00 -6.67738174e-01 -5.72494532e-01 3.89212718e+02 -6.37609281e+00 2.35008116e+02 6.75461206e+00 3.70058357e+01 1.46976870e+02 -6.3249 -3.7024 -0.0007 -0.0004 0.0004 5.7447 15.0571 20.9883 24.0129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7469 20.8841 23.8471 27.9492 46.7232 56.2277 58.9313 68.4137 75.9794 78.5935 118.2229 120.4133 147.5459 161.6406 165.0688 187.3388 216.8051 226.8720 235.8607 246.1922 271.5314 290.2135 306.3885 329.9502 364.7684 367.4389 379.5216 397.6313 438.4156 448.2826 488.4032 509.8407 515.2180 538.9922 610.8597 645.6896 650.3083 651.9919 674.6322 705.6913 724.7041 731.4182 737.6667 752.8116 786.4428 798.1153 812.4390 822.0008 858.1037 862.8610 877.5179 890.7445 900.1931 923.8070 942.1088 963.3024 989.4597 1001.6420 1011.9315 1027.0037 1050.3560 1052.3014 1064.4327 1069.2904 1094.7047 1099.3101 1108.3358 1123.9671 1136.5496 1165.9746 1197.2116 1206.1420 1211.6550 1222.5137 1232.7374 1245.2627 1263.7437 1282.1174 1286.7707 1291.4846 1298.4418 1302.6806 1316.7618 1323.5366 1340.0805 1348.7376 1353.1093 1360.9032 1387.8448 1393.4861 1394.5906 1449.1611 1451.6020 1464.4147 1466.7474 1468.4335 1473.7138 1477.0275 1479.7244 1480.6256 1485.6591 1486.5594 1500.1600 1518.3481 1572.8925 1581.7646 1624.3250 2966.7572 2968.0391 2970.2975 2974.1739 2976.5461 2976.8634 2980.4844 2981.7520 3009.6699 3011.5027 3032.9344 3037.7235 3055.0154 3063.0897 3071.1233 3074.1229 3076.2170 3078.1315 3179.7819 3189.5983 3201.1900 3244.5917 4.1020 4.3100 3.7617 4.0722 2.0585 4.0729 2.2557 3.6978 7.4209 5.7675 2.9636 3.1148 6.5368 6.9980 5.8139 3.5919 3.7985 1.4720 1.1591 1.6913 2.7556 4.0193 7.0813 5.6290 6.5079 4.9521 3.4107 4.9519 3.3742 3.8185 4.8097 6.6287 3.5853 3.9159 5.7017 6.2172 2.8172 7.5522 8.6800 7.8699 4.8040 1.0808 1.2405 12.3937 1.6546 2.1277 1.2088 1.9398 2.4744 1.4203 1.7294 5.1808 1.7950 1.4960 1.4407 1.4053 2.6975 4.3028 1.3124 3.2172 1.7590 1.8522 2.5718 2.0032 1.9144 3.9387 2.1802 1.8566 1.3590 8.7911 1.6473 1.4029 4.2601 1.3695 1.9364 1.4756 1.4189 1.1972 1.2988 1.1201 1.3661 1.7374 1.3579 1.7213 3.4541 1.5026 1.8821 4.7851 4.0736 1.2141 1.2111 4.4483 1.1697 1.0769 1.3293 1.2417 1.0668 1.2393 1.0431 1.0422 1.0765 1.1216 1.4585 2.9504 5.6448 5.6647 7.3652 1.0600 1.0591 1.0636 1.0397 1.0584 1.0371 1.0612 1.0599 1.0990 1.0983 1.1002 1.1025 1.1005 1.0979 1.1007 1.1009 1.0992 1.0993 1.0896 1.0919 1.0961 1.0785 0.0005 0.0011 0.0013 0.0019 0.0026 0.0076 0.0046 0.0102 0.0252 0.0210 0.0244 0.0266 0.0838 0.1077 0.0933 0.0743 0.1052 0.0446 0.0380 0.0604 0.1197 0.1995 0.3917 0.3611 0.5102 0.3939 0.2894 0.4613 0.3821 0.4521 0.6760 1.0152 0.5607 0.6703 1.2535 1.5272 0.7020 1.8915 2.3276 2.3091 1.4865 0.3407 0.3977 4.1383 0.6030 0.7985 0.4701 0.7723 1.0735 0.6230 0.7846 2.4219 0.8570 0.7522 0.7534 0.7683 1.5560 2.5435 0.7918 1.9993 1.1434 1.2084 1.7168 1.3495 1.3517 2.8044 1.5779 1.3819 1.0343 7.0416 1.3912 1.2025 3.6850 1.2059 1.7338 1.3482 1.3351 1.1595 1.2671 1.1007 1.3570 1.7371 1.3872 1.7766 3.6546 1.6105 2.0302 5.2215 4.6228 1.3890 1.3878 5.5040 1.4521 1.3607 1.6849 1.5776 1.3651 1.5930 1.3457 1.3461 1.4000 1.4603 1.9339 4.0075 8.2281 8.3504 11.4494 5.4969 5.4972 5.5286 5.4188 5.5250 5.4148 5.5542 5.5523 5.8655 5.8686 5.9627 5.9942 6.0517 6.0695 6.1168 6.1296 6.1286 6.1370 6.4907 6.5450 6.6179 6.6895 0.1241 0.4107 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