Gaussian 09 GINC-KIMIK2033 CBGUSER 000208859 EM64L-G09RevD.01 12-Nov-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 328.19499999999977 0 1 AuxInfo=1/0/N:10,12,11,14,20,19,13,21,18,16,15,23,17,22,25,24,6,7,8,9,3,4,5,1,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;;s2s16;s15s17;s15;s16s19;s16;s3s4s14;s21;s2s5s23;s6s7s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32276.inp" -scrdir="/scratch/" chk=000208859.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208859 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 7 7 8 8 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 19 19 20 21 21 23 23 13 15 17 24 22 40 22 24 8 25 9 25 9 41 11 12 26 27 13 28 29 14 30 31 32 33 22 34 35 18 19 17 20 21 18 36 20 37 38 23 39 24 25 1.4725 1.3565 1.3543 1.46 1.3801 0.9938 1.2071 1.1942 1.3611 1.3684 1.2926 1.4363 1.3691 1.0181 1.5334 1.5323 1.1098 1.1075 1.5238 1.1088 1.1131 1.5321 1.1094 1.1105 1.1027 1.1037 1.4983 1.1132 1.1134 1.3926 1.4313 1.418 1.4243 1.4271 1.4064 1.0855 1.3736 1.0887 1.093 1.3704 1.0987 1.459 1.4487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 22 8 9 6 6 9 7 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 1 1 1 11 11 32 12 12 12 22 22 34 1 1 18 17 17 20 2 2 16 15 15 17 15 15 20 16 16 19 16 16 23 3 3 4 21 21 24 2 2 5 6 6 7 1 2 3 6 7 8 8 8 9 10 10 10 10 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 24 40 25 25 9 41 41 8 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 22 34 35 34 35 35 18 19 19 20 21 21 16 18 18 17 36 36 20 37 37 19 38 38 23 39 39 4 14 14 24 25 25 5 23 23 7 23 23 118.7466 122.2395 112.8394 104.0136 107.5612 111.8666 122.4947 125.6377 108.0448 111.0838 109.257 110.1033 110.2146 110.1023 105.9498 112.2657 110.4922 109.7708 109.3706 108.9289 105.7959 111.1653 110.2812 110.4819 109.7411 109.6788 105.331 103.0259 108.4322 107.748 113.7356 112.7138 110.6593 111.1148 111.0528 110.952 109.9392 108.7987 104.78 125.5017 112.4974 122.0009 117.8572 118.6247 123.5175 121.2453 116.1089 122.6456 117.1865 123.8136 118.9998 119.3802 118.4123 122.2075 120.9288 118.6514 120.4198 120.9427 118.6695 120.3877 119.5136 109.3484 131.1356 121.5911 120.513 117.891 110.4884 115.3129 134.1935 108.5117 128.371 123.111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 24 24 17 17 40 40 25 25 8 8 25 9 9 6 41 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 12 12 34 34 35 35 1 1 19 19 1 1 18 18 20 20 21 21 17 17 21 21 17 17 20 20 2 2 16 16 15 15 37 37 16 16 39 39 21 21 25 25 21 21 24 24 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 13 13 13 15 15 17 17 24 24 22 22 8 8 25 25 9 25 25 9 9 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 22 22 22 22 22 22 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 11 32 33 18 19 16 18 5 23 4 14 9 41 7 23 8 6 23 7 7 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 1 32 33 1 32 33 1 32 33 22 34 35 22 34 35 22 34 35 3 4 3 4 3 4 17 36 17 36 20 37 20 37 2 18 2 18 19 38 19 38 23 39 23 39 15 36 15 36 16 38 16 38 24 25 24 25 2 5 2 5 6 7 6 7 -178.2682 -57.4317 62.3796 -0.0021 179.9685 -0.4007 179.4596 -177.3409 1.9543 -0.278 179.2233 0.476 -179.1786 -0.4274 -179.5273 0.0508 0.2456 179.403 -0.3397 179.3019 -178.5969 59.0167 -57.2877 -56.796 -179.1825 64.5131 59.1697 -63.2167 -179.5211 179.3038 57.3509 -58.6843 58.0631 -63.8897 -179.9249 -58.4622 179.5849 63.5497 81.8948 -35.2503 -162.2546 -155.0853 87.7696 -39.2347 -39.8959 -157.0411 75.9547 175.924 -61.3681 54.742 -61.8098 60.8982 177.0083 53.4466 176.1546 -67.7353 163.4665 -17.1096 40.1183 -140.4579 -74.0964 105.3275 179.901 -0.05 -0.0669 179.982 179.9524 -0.0077 -0.0759 179.964 179.5048 -0.3462 -0.7701 179.3789 0.1914 -179.7953 -179.5192 0.4941 0.2429 -179.623 179.9514 0.0855 -179.5752 0.3783 0.283 -179.7635 0.0103 179.9967 179.9688 -0.0447 1.4425 -179.3763 -178.6939 0.4873 -2.4647 176.6144 178.3333 -2.5875 153.6947 -25.2862 -27.0944 153.9247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16653 NPrTT= 86478 LenC2= 11749 LenP2D= 36802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.48D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00209 0.00300 0.00322 0.00338 0.00363 0.00622 0.01300 0.01628 0.01718 0.01764 0.01799 0.01852 0.01903 0.01918 0.01945 0.01970 0.02026 0.02056 0.02094 0.02105 0.02125 0.02142 0.02221 0.03402 0.03533 0.03551 0.03596 0.04353 0.04703 0.04812 0.04821 0.04831 0.05209 0.05593 0.05698 0.05712 0.06419 0.08243 0.08256 0.08529 0.09705 0.11085 0.12129 0.12159 0.12280 0.13258 0.13593 0.15572 0.15883 0.16001 0.16010 0.16036 0.16103 0.19903 0.21411 0.21853 0.21921 0.22026 0.22193 0.22455 0.23458 0.23646 0.24162 0.24591 0.24909 0.24988 0.25011 0.25093 0.25745 0.27223 0.28546 0.29153 0.29155 0.29285 0.29844 0.31295 0.31536 0.32200 0.32274 0.32353 0.32548 0.32678 0.32704 0.32741 0.32875 0.33158 0.33325 0.33445 0.33888 0.34492 0.34959 0.35247 0.35281 0.36086 0.36406 0.38236 0.38667 0.40041 0.40576 0.41223 0.41780 0.43240 0.44642 0.46294 0.47885 0.48559 0.49064 0.49144 0.49760 0.50152 0.53148 0.54812 0.57775 0.65278 0.96783 1.04599 RFO step: Lambda=-1.78968257D-08. 1 2 0.00083641 0.00000047 0.00000016 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.80522 2.62512 2.63006 2.78098 2.65608 1.88203 2.36235 2.34315 2.58697 2.59800 2.54869 2.66537 2.62747 1.92636 2.91839 2.91727 2.09225 2.09840 2.88920 2.09561 2.09232 2.91020 2.09161 2.09217 2.09645 2.09441 2.86550 2.09336 2.09370 2.67270 2.70291 2.69784 2.70149 2.70595 2.66083 2.06333 2.63593 2.06579 2.07024 2.63221 2.07082 2.77995 2.76470 2.06746 2.14651 1.90485 1.76288 1.87685 2.01109 2.13539 2.13670 1.82049 1.95791 1.90103 1.90782 1.91963 1.91374 1.86113 1.98388 1.91642 1.91785 1.87929 1.89865 1.86356 1.95514 1.91710 1.92188 1.90835 1.90848 1.84988 1.86979 1.90122 1.89869 1.94339 1.94427 1.90530 1.97385 1.93979 1.94065 1.88143 1.88076 1.84111 2.16786 2.00697 2.10836 2.05622 2.06212 2.16484 2.10437 2.04377 2.13504 2.06425 2.14891 2.07003 2.09163 2.06532 2.12623 2.11086 2.07653 2.09580 2.13593 2.08822 2.05903 2.12590 1.93559 2.22169 2.11283 2.07923 2.09112 2.02114 2.00460 2.25744 1.95347 2.21315 2.11656 -3.13327 -1.02910 1.04610 0.00472 -3.13599 -0.00046 3.14119 -3.14044 0.00096 0.00020 -3.14144 0.00008 -3.14113 -0.00004 -3.14102 0.00005 -0.00001 3.14101 -0.00009 3.14112 -3.12890 1.04810 -0.99667 -0.99957 -3.10574 1.13267 1.02769 -1.07849 -3.12326 3.13634 1.01196 -1.01895 1.01764 -1.10674 -3.13765 -1.02363 3.13517 1.10426 1.12808 -0.94908 -3.08053 -3.02819 1.17784 -0.95361 -1.01475 -3.09190 1.05983 3.14114 -1.02304 1.02237 -1.01266 1.10635 -3.13143 1.00559 3.12460 -1.11318 3.13730 -0.00434 0.98571 -2.15594 -0.99367 2.14787 -3.14131 0.00028 -0.00064 3.14095 -3.14149 0.00113 0.00095 -3.13961 -3.14089 0.00063 -0.00006 3.14146 -0.00031 3.14077 -3.14110 -0.00002 0.00001 -3.14134 3.14079 -0.00056 3.14137 -0.00022 -0.00016 3.14144 -0.00045 -3.14153 3.14007 -0.00100 0.00055 -3.14114 -3.14127 0.00022 -0.00099 3.14038 3.14070 -0.00112 3.13228 -0.00864 -0.00940 3.13286 0.00002 0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00035 0.00037 0.00037 0.00045 0.00045 -0.00004 -0.00005 -0.00001 -0.00003 0.00004 0.00004 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00003 -0.00002 -0.00026 -0.00037 -0.00028 -0.00039 0.00007 0.00004 0.00012 -0.00023 -0.00004 0.00000 0.00001 0.00006 0.00003 -0.00008 -0.00003 0.00006 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00007 0.00000 0.00002 0.00000 -0.00003 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00004 -0.00002 -0.00005 0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00006 0.00002 0.00003 -0.00005 -0.00001 0.00001 -0.00002 0.00005 -0.00007 0.00002 0.00001 0.00007 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00009 0.00004 -0.00008 0.00005 0.00006 0.00002 0.00005 0.00000 0.00001 0.00004 -0.00003 -0.00009 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00003 -0.00001 0.00004 -0.00002 0.00008 -0.00006 0.00002 0.00001 -0.00003 -0.00006 0.00000 0.00007 -0.00004 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00003 0.00009 -0.00011 -0.00001 0.00007 -0.00007 -0.00073 -0.00070 -0.00071 0.00026 0.00021 -0.00003 -0.00002 -0.00005 -0.00001 -0.00003 -0.00007 -0.00004 0.00001 0.00004 -0.00011 0.00000 -0.00002 0.00012 0.00003 -0.00002 0.00062 0.00056 0.00055 0.00062 0.00056 0.00054 0.00064 0.00058 0.00056 -0.00017 -0.00016 -0.00015 -0.00013 -0.00012 -0.00011 -0.00018 -0.00017 -0.00016 0.00015 0.00013 0.00003 0.00018 0.00016 0.00006 0.00020 0.00018 0.00008 -0.00008 0.00001 -0.00009 -0.00009 0.00000 -0.00010 -0.00011 -0.00002 -0.00012 -0.00030 -0.00035 -0.00037 -0.00041 -0.00027 -0.00032 -0.00004 -0.00003 0.00001 0.00003 0.00007 0.00006 0.00002 0.00001 0.00002 0.00001 0.00005 0.00004 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00007 0.00002 0.00006 0.00013 -0.00004 0.00014 -0.00002 2.80529 2.62516 2.63018 2.78075 2.65604 1.88203 2.36236 2.34321 2.58700 2.59792 2.54867 2.66542 2.62745 1.92636 2.91842 2.91726 2.09224 2.09839 2.88923 2.09559 2.09233 2.91018 2.09161 2.09217 2.09644 2.09440 2.86544 2.09337 2.09373 2.67269 2.70288 2.69781 2.70147 2.70599 2.66080 2.06332 2.63596 2.06578 2.07024 2.63218 2.07082 2.77994 2.76474 2.06745 2.14646 1.90487 1.76291 1.87683 2.01106 2.13536 2.13676 1.82051 1.95794 1.90098 1.90781 1.91964 1.91372 1.86118 1.98381 1.91645 1.91786 1.87936 1.89862 1.86356 1.95514 1.91709 1.92190 1.90835 1.90848 1.84987 1.86971 1.90126 1.89861 1.94343 1.94434 1.90531 1.97390 1.93979 1.94067 1.88147 1.88073 1.84102 2.16784 2.00696 2.10838 2.05620 2.06215 2.16484 2.10437 2.04374 2.13508 2.06422 2.14890 2.07007 2.09161 2.06540 2.12617 2.11088 2.07654 2.09576 2.13587 2.08822 2.05910 2.12586 1.93560 2.22173 2.11284 2.07924 2.09111 2.02117 2.00469 2.25733 1.95346 2.21323 2.11650 -3.13400 -1.02980 1.04539 0.00499 -3.13578 -0.00049 3.14118 -3.14048 0.00095 0.00017 -3.14151 0.00003 -3.14113 0.00000 -3.14113 0.00005 -0.00003 3.14112 -0.00006 3.14110 -3.12828 1.04867 -0.99612 -0.99895 -3.10519 1.13321 1.02832 -1.07791 -3.12270 3.13617 1.01180 -1.01910 1.01752 -1.10685 -3.13775 -1.02381 3.13501 1.10411 1.12822 -0.94895 -3.08050 -3.02800 1.17801 -0.95354 -1.01454 -3.09172 1.05991 3.14106 -1.02303 1.02227 -1.01275 1.10635 -3.13153 1.00548 3.12458 -1.11330 3.13700 -0.00469 0.98534 -2.15635 -0.99394 2.14755 -3.14135 0.00025 -0.00063 3.14098 -3.14142 0.00120 0.00097 -3.13960 -3.14087 0.00064 -0.00001 3.14150 -0.00030 3.14076 -3.14111 -0.00005 -0.00002 -3.14136 3.14079 -0.00055 3.14133 -0.00027 -0.00018 3.14140 -0.00049 -3.14154 3.14004 -0.00101 0.00054 -3.14113 -3.14130 0.00022 -0.00096 3.14045 3.14072 -0.00106 3.13241 -0.00868 -0.00926 3.13283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.003912 0.000836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.806939e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 7 7 8 8 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 19 19 20 21 21 23 23 13 15 17 24 22 40 22 24 8 25 9 25 9 41 11 12 26 27 13 28 29 14 30 31 32 33 22 34 35 18 19 17 20 21 18 36 20 37 38 23 39 24 25 1.4845 1.3892 1.3918 1.4716 1.4055 0.9959 1.2501 1.2399 1.369 1.3748 1.3487 1.4105 1.3904 1.0194 1.5443 1.5438 1.1072 1.1104 1.5289 1.1089 1.1072 1.54 1.1068 1.1071 1.1094 1.1083 1.5164 1.1078 1.1079 1.4143 1.4303 1.4276 1.4296 1.4319 1.4081 1.0919 1.3949 1.0932 1.0955 1.3929 1.0958 1.4711 1.463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 17 22 8 9 6 6 9 7 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 1 1 1 11 11 32 12 12 12 22 22 34 1 1 18 17 17 20 2 2 16 15 15 17 15 15 20 16 16 19 16 16 23 3 3 4 21 21 24 2 2 5 6 6 7 1 2 3 6 7 8 8 8 9 10 10 10 10 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 24 40 25 25 9 41 41 8 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 22 34 35 34 35 35 18 19 19 20 21 21 16 18 18 17 36 36 20 37 37 19 38 38 23 39 39 4 14 14 24 25 25 5 23 23 7 23 23 118.4568 122.986 109.1396 101.0058 107.5354 115.227 122.3489 122.4241 104.3064 112.1797 108.9211 109.31 109.9869 109.6491 106.6347 113.6679 109.803 109.8849 107.6753 108.7845 106.7742 112.0215 109.8417 110.1154 109.3404 109.3478 105.9906 107.1313 108.9322 108.7869 111.3478 111.3987 109.1655 113.0934 111.1418 111.1912 107.7981 107.7596 105.4877 124.2089 114.9907 120.8004 117.813 118.1509 124.0361 120.5715 117.0995 122.3289 118.2727 123.1234 118.6039 119.8418 118.3344 121.8238 120.9432 118.9765 120.0802 122.38 119.6462 117.9738 121.8049 110.9014 127.2937 121.0562 119.1312 119.8126 115.8027 114.8553 129.3419 111.9254 126.8044 121.2702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 24 24 17 17 40 40 25 25 8 8 25 9 9 6 41 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 12 12 34 34 35 35 1 1 19 19 1 1 18 18 20 20 21 21 17 17 21 21 17 17 20 20 2 2 16 16 15 15 37 37 16 16 39 39 21 21 25 25 21 21 24 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 13 13 13 15 15 17 17 24 24 22 22 8 8 25 25 9 25 25 9 9 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 22 22 22 22 22 22 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 11 32 33 18 19 16 18 5 23 4 14 9 41 7 23 8 6 23 7 7 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 1 32 33 1 32 33 1 32 33 22 34 35 22 34 35 22 34 35 3 4 3 4 3 4 17 36 17 36 20 37 20 37 2 18 2 18 19 38 19 38 23 39 23 39 15 36 15 36 16 38 16 38 24 25 24 25 2 5 2 5 6 7 6 -179.5231 -58.963 59.9373 0.2707 -179.679 -0.0266 179.9772 -179.9339 0.0552 0.0114 -179.9914 0.0044 -179.9737 -0.0022 -179.9669 0.0031 -0.0006 179.9663 -0.005 179.9732 -179.273 60.052 -57.1049 -57.271 -177.946 64.8971 58.8821 -61.7929 -178.9498 179.6992 57.9812 -58.3815 58.3067 -63.4113 -179.7739 -58.6498 179.6323 63.2696 64.6341 -54.3781 -176.5013 -173.5023 67.4855 -54.6377 -58.1408 -177.153 60.7238 179.9739 -58.6158 58.5773 -58.021 63.3893 -179.4176 57.6163 179.0266 -63.7803 179.7543 -0.2487 56.4769 -123.5261 -56.9331 123.0639 -179.9835 0.0163 -0.0366 179.9632 -179.994 0.065 0.0544 -179.8866 -179.9599 0.0361 -0.0034 179.9926 -0.018 179.9526 -179.9717 -0.0011 0.0006 -179.9857 179.9541 -0.0322 179.9872 -0.0127 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 328.19499999999977 AuxInfo=1/0/N:10,12,11,14,20,19,13,21,18,16,15,23,17,22,25,24,6,7,8,9,3,4,5,1,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;;s2s16;s15s17;s15;s16s19;s16;s3s4s14;s21;s2s5s23;s6s7s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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1.107172 2.172495 2.185731 2.794241 2.794296 3.835904 6.503740 6.105781 4.876719 4.397709 5.732359 7.902411 4.211635 8.792887 8.539040 10.197575 0.000000 3.406641 7.242027 5.092666 4.868663 9.373771 11.495616 11.273151 12.622962 12.551905 1.110427 2.179957 2.183817 2.814145 2.793067 4.510267 7.115585 6.414929 5.123773 5.428343 6.655231 8.478272 4.208751 9.145190 8.637414 10.568491 1.778420 0.000000 3.377949 7.091635 6.513189 5.337839 9.198096 11.552431 11.533638 12.759224 12.799683 2.185222 1.108950 2.811963 2.144033 4.241848 4.578524 7.309874 6.399361 4.993389 5.753555 6.999056 8.695487 5.258514 9.243940 8.562465 10.706147 3.092543 2.526794 0.000000 2.633694 7.087492 6.489369 5.306329 9.322514 11.375548 11.041910 12.483898 12.353104 2.184975 1.107209 2.789186 2.157233 4.224001 3.960259 6.760741 6.135188 4.784942 4.834180 6.170410 8.180195 5.232530 8.941463 8.508840 10.386073 2.540469 3.098351 1.778874 0.000000 4.500633 9.233555 4.080599 2.838980 11.497430 13.464176 12.958824 14.524468 14.294303 2.183613 2.795080 1.106831 4.223426 2.173874 5.875224 8.675341 8.202321 6.875208 6.478155 7.870772 10.102662 2.783881 10.979502 10.642659 12.409649 2.545005 3.100340 3.144915 2.563793 0.000000 4.993407 9.271638 4.081229 2.830954 11.434162 13.651558 13.415269 14.799316 14.718006 2.187346 2.802618 1.107129 4.237735 2.174191 6.334327 9.140893 8.434250 7.052304 7.214162 8.562958 10.557079 2.780985 11.262447 10.721792 12.714854 3.103269 2.544938 2.596161 3.116185 1.768038 0.000000 2.122029 4.839358 7.636849 7.129910 6.964023 9.254669 9.282254 10.457509 10.524756 2.807519 2.191618 4.255467 1.109394 5.263750 2.748251 5.170552 4.175647 2.827953 4.080516 5.099844 6.496619 6.653662 6.969884 6.289272 8.420765 3.095140 2.593871 2.549192 3.093677 4.782766 4.477681 0.000000 2.119356 4.857194 8.460058 7.520821 6.983176 9.266513 9.293082 10.468759 10.535434 3.535280 2.191435 4.750555 1.108312 6.063313 2.752316 5.178249 4.189069 2.842941 4.078658 5.101242 6.505143 7.298424 6.982163 6.305865 8.432507 3.826416 3.813801 2.464144 2.519706 4.912577 4.903902 1.807327 0.000000 5.206838 9.692368 2.619062 3.175666 11.913026 13.651010 12.975396 14.623033 14.295900 2.813867 4.251549 2.197585 5.277556 1.107761 6.364898 8.886851 8.603713 7.428452 6.701939 7.987042 10.237297 2.133861 11.188522 11.001525 12.548727 2.595548 3.142245 4.800587 4.449212 2.551415 3.104223 5.454197 6.271824 0.000000 5.634186 9.724561 2.622044 3.173101 11.847986 13.830870 13.425524 14.890737 14.713812 2.814403 4.255363 2.198345 5.286606 1.107941 6.786370 9.336544 8.820536 7.588565 7.410288 8.664221 10.680496 2.133491 11.461213 11.073685 12.845342 3.140266 2.593346 4.461025 4.787817 3.104517 2.555086 5.186194 6.263288 1.763559 0.000000 2.801794 2.580067 9.880090 9.370672 4.728893 7.055710 7.276133 8.295580 8.464483 4.999758 4.139402 6.473547 2.620249 7.500210 2.209118 3.456298 2.155656 1.091867 3.481175 3.939900 4.608703 8.912088 4.852679 4.051681 6.295702 5.000121 4.899931 4.513532 4.665474 6.820514 6.748613 2.360682 2.384512 7.534670 7.466424 0.000000 2.553353 5.297392 8.731739 8.601220 7.427519 8.434384 7.357360 9.223203 8.703125 4.900508 4.762460 6.083651 4.036325 6.692836 2.173716 3.459521 3.906269 3.447666 1.093171 2.179178 4.700113 8.001652 5.923822 6.249454 7.162479 4.040757 5.365295 5.816771 4.658480 5.993837 6.951366 4.505061 4.497260 6.122126 7.056552 4.370856 0.000000 4.539864 4.622566 11.061774 11.079948 6.236233 6.468336 5.023516 7.038490 6.344521 7.191992 6.950803 8.495714 5.877016 9.055482 3.441355 2.182032 3.439666 3.944138 2.162792 1.095524 2.771181 10.418403 4.158342 4.997395 5.111392 6.382271 7.457077 7.912711 6.949078 8.485483 9.316694 6.105994 6.104805 8.456789 9.284448 5.035306 2.520476 0.000000 6.292190 3.907648 13.243176 13.257925 4.576719 4.012104 2.461130 4.467029 3.800235 9.079991 8.672627 10.516123 7.336360 11.145112 4.939435 2.191712 3.449426 4.665907 4.169923 2.783830 1.095832 12.582723 2.138458 3.474296 2.637442 8.423223 9.153417 9.476648 8.817479 10.628273 11.212923 7.337648 7.343506 10.648202 11.225933 5.587669 4.907080 2.577814 0.000000 8.579856 13.065681 0.995929 2.393997 15.256109 17.122758 16.500995 18.120457 17.815991 5.810623 7.072357 4.513269 8.371947 3.274804 9.819373 12.407584 12.049875 10.813491 10.218129 11.517425 13.764031 1.971123 14.682431 14.414113 16.052453 5.985341 5.984190 7.209420 7.182317 4.683505 4.682813 8.513452 9.251489 3.535219 3.537257 10.773387 9.602834 11.964572 14.181765 0.000000 10.995915 6.583406 18.108020 18.093738 4.878102 2.099195 3.138702 1.019386 2.119498 13.694251 13.107873 15.220653 11.600841 15.929193 9.621822 6.901819 7.323056 8.714051 9.330443 8.057917 5.544478 17.424241 4.507366 5.121750 3.102577 13.261137 13.532168 13.643319 13.420567 15.485022 15.716753 11.337208 11.348449 15.590680 15.815624 9.152500 10.236875 8.056981 5.483958 19.077111 0.000000 0.8257608 0.0489808 0.0475229 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= 250 250 251 251 251 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 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= 86478 LenC2= 11676 LenP2D= 36504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 250 250 251 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1212.40214748688 -1211.66163083361 0.740516653275 -1212.53316423925 -0.871533405647 -1212.75836452123 -0.225200281975 -1212.72268053905 0.035683982177 -1212.84403610161 -0.121355562555 -1212.85886333706 -0.014827235454 -1212.85929567065 -0.000432333592 -1212.85943787083 -0.000142200177 -1212.85945031285 -0.000012442018 -1212.85956404999 -0.000113737146 -1212.85955178260 0.000012267394 -1212.85956526208 -0.000013479483 -1212.85956581358 -0.000000551500 -1212.85956584970 -0.000000036121 -1212.85956587115 -0.000000021447 -1212.85956587291 -0.000000001764 -1212.85956587296 -0.000000000050 -1212.85956587304 -0.000000000075 -1212.85956587 19 1.208562786397e+03 -6.688265045793e+03 2.339536574089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08763438e+00 -2.29691278e-01 5.64777923e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014503707 0.000904805 0.000172226 0.000798802 0.002577205 -0.001710719 0.003495408 -0.029916268 -0.009212187 0.028801627 0.058842684 0.026133244 -0.054772689 0.031270875 -0.051394703 0.011814283 0.023042367 -0.010394837 0.046881898 0.006124769 0.001384801 0.016373794 0.009396748 -0.001895698 -0.052602001 -0.030003104 0.008663158 -0.000323733 -0.001311756 0.003008005 0.002714735 0.008447607 -0.002780234 0.000699934 0.002542062 -0.001098314 0.002315898 0.000169251 0.011504038 -0.010469742 0.001036322 0.000104228 -0.003917178 -0.012966986 0.012111304 0.000538693 -0.004559733 0.003737901 0.015395174 -0.001873512 0.006212424 -0.005646848 0.000074192 -0.001220287 0.006227541 0.002839265 -0.001324462 -0.012118156 -0.006273196 0.003787711 0.011621324 -0.008640565 0.010446306 -0.018891890 -0.044203642 -0.020213404 -0.017042354 0.007146374 -0.008763933 0.036506447 -0.018695432 0.033403935 -0.028047280 -0.010380630 0.002572352 0.000411413 0.000738820 0.000850641 0.000693599 0.001571621 -0.001515882 0.000922907 -0.001075941 -0.002226576 -0.002694517 0.000702653 -0.004095437 -0.000969521 -0.000924032 -0.001024934 -0.001175912 -0.001878097 -0.000540099 0.001945635 0.002085903 -0.004224621 -0.000398203 0.003337037 -0.002172415 0.004529839 0.003749262 -0.000225607 0.002037331 0.001328091 0.002771740 0.000743989 0.002897560 -0.002779770 0.002443307 -0.000575962 0.001179465 -0.000586681 -0.001413411 0.001368201 -0.001624962 0.001912461 -0.002292908 -0.000456943 0.004300096 0.000959856 -0.000678677 -0.002345766 0.000735490 0.058842684 0.015239305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1212.88345802082 -1212.88352271401 -0.000064693196 -1212.88357952960 -0.000056815586 -1212.88357571021 0.000003819384 -1212.88358010556 -0.000004395344 -1212.88358009795 0.000000007609 -1212.88358017261 -0.000000074659 -1212.88358017578 -0.000000003178 -1212.88358017629 -0.000000000509 -1212.88358017625 0.000000000041 -1212.88358017631 -0.000000000056 -1212.88358018 11 1.207444651520e+03 -6.647596171628e+03 2.319930491555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V -18.827968 -18.818178 -18.815754 -18.774226 -18.763874 -14.122458 -14.093880 -14.069348 -14.051634 -10.044955 -10.040160 -9.999573 -9.997893 -9.989278 -9.974438 -9.956140 -9.949694 -9.943551 -9.938602 -9.930963 -9.928667 -9.925603 -9.916401 -9.907942 -9.907194 -1.066699 -1.022033 -1.019645 -0.995326 -0.955913 -0.942321 -0.890572 -0.831074 -0.809125 -0.769368 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6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85933 0.94515 0.91084 1.04295 1.16480 1.22096 0.24669 0.33616 0.39810 1.13240 0.85924 0.95229 0.90642 1.02195 1.20607 1.19023 0.19314 0.40544 0.39479 1.13238 0.85936 0.95500 0.89032 1.04408 1.14870 1.24891 0.25384 0.38718 0.49648 1.13255 0.85916 0.97822 0.85296 1.23517 1.11512 1.02342 0.36919 0.31853 0.34619 1.13255 0.85909 0.98184 0.85787 1.21577 1.10083 1.05246 0.34806 0.31347 0.30260 1.16015 0.82980 0.92195 0.83277 0.83060 0.99226 0.97636 -0.03455 0.22713 0.25149 1.16007 0.82989 0.91549 0.80743 0.88772 0.97484 0.96747 0.06693 0.24842 0.28626 1.15944 0.83082 0.86726 0.69569 1.00229 0.98901 1.03517 0.21489 0.25708 0.31203 1.16042 0.82961 0.94782 0.84518 0.94746 0.91087 0.86461 0.10551 0.19971 0.19713 1.17429 0.81426 0.72323 0.61937 0.86509 0.88486 0.90962 0.06435 0.12796 0.16873 1.17427 0.81417 0.72287 0.64029 0.84822 0.89391 0.92663 0.04960 0.14352 0.20348 1.17428 0.81427 0.72318 0.62094 0.86388 0.87609 0.92294 0.06682 0.10337 0.19593 1.17443 0.81410 0.74657 0.64116 0.89962 0.80403 0.87395 0.09933 0.10874 0.15132 1.17423 0.81419 0.72659 0.63787 0.84332 0.91581 0.93040 0.08396 0.14961 0.21299 1.17448 0.81399 0.77948 0.31291 0.77755 0.88333 0.86315 -0.02606 -0.01208 0.05620 1.17423 0.81392 0.74871 0.40882 0.92014 0.87028 0.86138 -0.13425 -0.07438 0.01659 1.17443 0.81370 0.77119 0.37390 0.88580 0.84173 0.80661 -0.03103 0.06247 0.10051 1.17422 0.81407 0.73973 0.56287 0.89563 0.89748 0.87500 0.07967 0.22072 0.22740 1.17432 0.81410 0.74700 0.56695 0.93329 0.85589 0.84471 0.10892 0.15825 0.19678 1.17439 0.81403 0.75365 0.56046 0.92010 0.86210 0.82716 0.08287 0.18842 0.18992 1.17440 0.81382 0.75553 0.61367 0.92375 0.86095 0.81475 0.01925 0.19905 0.19166 1.17472 0.81393 0.81099 0.24615 0.91246 0.77264 0.72375 0.12598 0.07952 0.16604 1.17424 0.81400 0.74758 0.42613 0.89744 0.87222 0.87005 -0.08716 0.02586 0.07112 1.17459 0.81382 0.79459 0.27303 0.76386 0.85571 0.83166 0.14699 0.14570 0.13490 1.17439 0.81382 0.77872 0.43507 0.92063 0.82743 0.82333 -0.07761 0.16372 0.19279 0.51179 0.26851 0.51325 0.30075 0.51006 0.28673 0.51047 0.26700 0.51189 0.26890 0.51201 0.27436 0.51327 0.27358 0.51428 0.25651 0.50563 0.24011 0.50579 0.24175 0.50951 0.20070 0.51048 0.23000 0.51354 0.23789 0.50807 0.19443 0.47309 0.14979 0.48285 0.15594 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.257310 -0.261963 -0.416247 -0.230512 -0.164544 0.012039 -0.144529 -0.363670 -0.008302 -0.351769 -0.416964 -0.361708 -0.313244 -0.488968 0.377050 0.394552 0.200702 -0.486781 -0.400209 -0.373079 -0.366835 0.173828 0.188525 0.065157 -0.052293 0.219701 0.185996 0.203210 0.222526 0.219211 0.213626 0.213144 0.229210 0.254261 0.252465 0.289786 0.259520 0.248573 0.297506 0.377127 0.361210 0.00000 1.15879773e+00 -6.10103721e-01 1.85929151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9454 -1.5507 0.4726 3.3620 -140.4233 -150.5096 -148.6082 -3.4882 -8.4216 3.2381 6.0904 -3.9959 -2.0945 -3.4882 -8.4216 3.2381 -298.9516 3.7789 -2.6034 56.6398 -113.6200 -115.3279 22.4890 -15.7732 12.1696 -62.0187 -21110.8952 -1190.1114 -689.4240 -1791.2097 158.1835 51.3333 161.9396 195.9334 157.3027 -4661.7452 -4407.2461 -318.3726 273.3135 87.8414 50.9292 0 -1212.8835802 3.045E-9 1.512E-5 4.5280739,-2.9708553,-1.5572186,-2.5933871,-6.2612587,2.407452 C01 [X(C16H16N4O5)] 1.1587977 -0.6101037 0.1859292 @ 0.000011782 -0.000013977 0.000016561 -0.000064099 0.000022980 -0.000030506 -0.000000868 0.000022192 0.000008269 0.000002690 -0.000004853 -0.000004103 -0.000014041 0.000012638 -0.000009858 0.000002237 -0.000028459 0.000017743 -0.000015421 -0.000009042 0.000001235 -0.000003982 0.000003531 -0.000002017 0.000018050 -0.000001162 -0.000000018 0.000000143 -0.000012885 -0.000005470 0.000001987 0.000008592 0.000006756 -0.000005305 -0.000010440 -0.000008574 0.000001142 0.000013803 -0.000032733 0.000030897 0.000020982 0.000014125 -0.000032694 -0.000002305 0.000003815 0.000009881 0.000010569 -0.000005411 0.000029796 -0.000037806 0.000036263 -0.000003410 0.000007122 -0.000007497 0.000029302 0.000006785 -0.000001408 -0.000011065 0.000003493 -0.000007720 -0.000037518 -0.000005304 -0.000004240 -0.000019680 -0.000009057 -0.000007369 0.000031125 -0.000002604 0.000002564 0.000061374 -0.000018203 0.000022923 -0.000016615 0.000028066 -0.000015182 -0.000001820 0.000005244 0.000000633 0.000005307 0.000006633 0.000001509 -0.000001641 -0.000002407 0.000003638 0.000000162 0.000002536 0.000001276 0.000000030 0.000001924 0.000002440 0.000002654 0.000002691 0.000001865 0.000002661 0.000002966 0.000004426 -0.000005242 -0.000005890 0.000004661 -0.000004635 -0.000002656 -0.000005439 -0.000004243 -0.000007258 -0.000004137 0.000001941 -0.000001669 0.000003522 -0.000008713 -0.000003788 0.000001589 0.000002626 -0.000002339 0.000000959 0.000006327 -0.000000997 0.000000617 -0.000002986 -0.000000956 -0.000003136 0.000001866 0.000001310 -0.000002571 328.19499999999977 AuxInfo=1/0/N:10,12,11,14,20,19,13,21,18,16,15,23,17,22,25,24,6,7,8,9,3,4,5,1,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;;s2s16;s15s17;s15;s16s19;s16;s3s4s14;s21;s2s5s23;s6s7s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000208859 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H16N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.19499999999977 0 1 AuxInfo=1/0/N:10,12,11,14,20,19,13,21,18,16,15,23,17,22,25,24,6,7,8,9,3,4,5,1,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;;s2s16;s15s17;s15;s16s19;s16;s3s4s14;s21;s2s5s23;s6s7s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-842.inp" -scrdir="/scratch/" chk=000208859-Freq.chk nprocshared=4 mem=7GB #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 000208859 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000104 0.000036 0.074042 0.026933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.841179e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1907.3374353908 282 664 282 90 90 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 0 328.19499999999977 AuxInfo=1/0/N:10,12,11,14,20,19,13,21,18,16,15,23,17,22,25,24,6,7,8,9,3,4,5,1,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;;s2s16;s15s17;s15;s16s19;s16;s3s4s14;s21;s2s5s23;s6s7s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.864764 0.000000 7.709568 12.133211 0.000000 7.213106 11.818602 2.321707 0.000000 7.163961 2.300365 14.314173 14.040140 0.000000 8.978762 4.484415 16.159740 16.072622 2.901842 0.000000 8.530932 4.984003 15.545759 15.584067 4.408100 2.308153 0.000000 10.037243 5.752855 17.154218 17.140643 4.270429 1.368967 2.163100 0.000000 9.852667 6.054853 16.855696 16.914589 5.042912 2.330186 1.348710 1.390398 0.000000 2.996984 7.393724 4.964277 4.438772 9.615684 11.657165 11.304822 12.757160 12.615354 0.000000 2.424506 6.656461 6.306508 5.347401 8.865934 11.038034 10.830863 12.188682 12.127545 1.544347 0.000000 4.385816 8.910350 3.784840 2.908633 11.133482 13.185550 12.786665 14.277589 14.106941 1.543751 2.562854 0.000000 1.484459 5.127958 7.536601 6.808454 7.340977 9.524132 9.403733 10.692545 10.680830 2.572594 1.528901 3.939546 0.000000 5.369007 9.808260 2.407407 2.481772 12.010128 13.938973 13.429756 14.979770 14.745430 2.556880 3.934366 1.540012 5.129253 0.000000 1.389154 3.678038 8.917882 8.564948 5.966032 7.621102 7.145086 8.656932 8.464441 4.286491 3.733376 5.729961 2.469529 6.613388 0.000000 4.227108 2.448741 11.472662 11.333009 4.152004 5.006366 4.303861 5.908630 5.628146 7.047756 6.548166 8.517177 5.167813 9.260828 2.841715 0.000000 3.728198 1.391769 11.118816 10.841846 3.589321 5.271928 5.170810 6.397415 6.407705 6.443959 5.791268 7.952924 4.301344 8.813812 2.422706 1.427636 0.000000 2.477753 2.388524 9.901619 9.510368 4.686484 6.647525 6.556018 7.798778 7.808788 5.113978 4.393827 6.612563 2.894824 7.552590 1.414330 2.484101 1.408050 0.000000 2.377899 4.205184 9.318259 9.141018 6.340904 7.463467 6.564425 8.326215 7.912375 5.111358 4.789039 6.452048 3.749921 7.160209 1.430320 2.457639 2.813695 2.473425 0.000000 3.667035 3.730839 10.601852 10.515782 5.577800 6.279311 5.204881 7.044031 6.553427 6.438611 6.090815 7.816293 4.912105 8.478266 2.444801 1.429568 2.446697 2.848627 1.394874 0.000000 5.658566 2.811819 12.819587 12.747968 3.672440 3.763016 2.873271 4.536640 4.196487 8.458015 7.964522 9.935555 6.557183 10.640879 4.271979 1.431927 2.453062 3.764554 3.790885 2.526973 0.000000 6.739354 11.271354 1.405536 1.250102 13.481372 15.431024 14.896288 16.470396 16.218917 3.917883 5.112763 2.550072 6.450322 1.516359 8.028349 10.711076 10.273852 8.991201 8.542867 9.881658 12.100216 0.000000 6.488823 2.479867 13.729591 13.611136 2.452402 2.537807 2.504403 3.555212 3.615368 9.226663 8.640105 10.741155 7.153929 11.500478 5.115027 2.475254 2.852617 4.259754 4.932448 3.800383 1.392907 12.979992 0.000000 6.213714 1.471632 13.468250 13.235289 1.239941 3.023142 3.837251 4.319977 4.756295 8.804394 8.108602 10.329492 6.582210 11.175667 4.937978 2.919096 2.516528 3.771386 5.172755 4.347633 2.493683 12.653297 1.471089 0.000000 7.923170 3.836682 15.093351 15.036554 3.000610 1.374803 1.410452 2.117252 2.225915 10.663574 10.100064 12.177324 8.616587 12.898670 6.541108 3.799281 4.315261 5.722676 6.233714 4.989151 2.462663 14.382061 1.463018 2.538611 0.000000 2.628539 7.193666 5.092882 4.874231 9.451883 11.271615 10.723121 12.298094 12.049734 1.107172 2.172495 2.185731 2.794241 2.794297 3.835904 6.503739 6.105780 4.876719 4.397709 5.732358 7.902411 4.211635 8.792887 8.539040 10.197574 0.000000 3.406641 7.242027 5.092666 4.868663 9.373771 11.495616 11.273152 12.622962 12.551905 1.110428 2.179957 2.183818 2.814145 2.793068 4.510267 7.115585 6.414929 5.123773 5.428344 6.655230 8.478272 4.208752 9.145190 8.637415 10.568491 1.778421 0.000000 3.377949 7.091635 6.513189 5.337839 9.198097 11.552432 11.533638 12.759224 12.799683 2.185222 1.108950 2.811963 2.144032 4.241848 4.578523 7.309873 6.399360 4.993389 5.753555 6.999056 8.695487 5.258514 9.243940 8.562465 10.706147 3.092543 2.526794 0.000000 2.633694 7.087493 6.489368 5.306329 9.322515 11.375548 11.041911 12.483898 12.353104 2.184974 1.107209 2.789186 2.157233 4.224000 3.960259 6.760741 6.135188 4.784942 4.834181 6.170409 8.180195 5.232530 8.941463 8.508841 10.386073 2.540468 3.098351 1.778873 0.000000 4.500633 9.233555 4.080599 2.838981 11.497430 13.464176 12.958824 14.524467 14.294302 2.183613 2.795080 1.106831 4.223426 2.173874 5.875224 8.675341 8.202320 6.875208 6.478155 7.870772 10.102662 2.783881 10.979501 10.642659 12.409649 2.545005 3.100341 3.144914 2.563792 0.000000 4.993407 9.271637 4.081229 2.830955 11.434162 13.651559 13.415269 14.799316 14.718005 2.187346 2.802618 1.107130 4.237735 2.174191 6.334326 9.140893 8.434250 7.052304 7.214162 8.562958 10.557078 2.780986 11.262447 10.721792 12.714854 3.103269 2.544938 2.596161 3.116185 1.768038 0.000000 2.122028 4.839358 7.636848 7.129910 6.964024 9.254670 9.282255 10.457509 10.524756 2.807519 2.191617 4.255466 1.109393 5.263750 2.748251 5.170552 4.175647 2.827954 4.080516 5.099843 6.496619 6.653662 6.969885 6.289273 8.420765 3.095139 2.593871 2.549191 3.093676 4.782765 4.477680 0.000000 2.119357 4.857194 8.460058 7.520821 6.983176 9.266514 9.293083 10.468759 10.535434 3.535280 2.191435 4.750555 1.108313 6.063314 2.752316 5.178249 4.189069 2.842942 4.078659 5.101242 6.505144 7.298424 6.982163 6.305865 8.432507 3.826416 3.813802 2.464143 2.519707 4.912577 4.903901 1.807327 0.000000 5.206837 9.692368 2.619063 3.175666 11.913026 13.651010 12.975396 14.623032 14.295899 2.813866 4.251547 2.197584 5.277555 1.107761 6.364897 8.886851 8.603712 7.428452 6.701938 7.987041 10.237296 2.133861 11.188522 11.001525 12.548727 2.595548 3.142245 4.800586 4.449211 2.551415 3.104223 5.454196 6.271824 0.000000 5.634185 9.724560 2.622045 3.173102 11.847986 13.830870 13.425524 14.890736 14.713811 2.814403 4.255362 2.198345 5.286606 1.107941 6.786370 9.336544 8.820536 7.588566 7.410288 8.664220 10.680496 2.133491 11.461213 11.073685 12.845342 3.140266 2.593346 4.461025 4.787816 3.104517 2.555087 5.186194 6.263288 1.763559 0.000000 2.801795 2.580067 9.880090 9.370672 4.728894 7.055711 7.276134 8.295580 8.464483 4.999758 4.139402 6.473547 2.620249 7.500210 2.209118 3.456298 2.155656 1.091867 3.481175 3.939900 4.608703 8.912088 4.852680 4.051682 6.295702 5.000121 4.899931 4.513532 4.665474 6.820513 6.748613 2.360682 2.384512 7.534670 7.466424 0.000000 2.553353 5.297393 8.731740 8.601220 7.427520 8.434384 7.357361 9.223203 8.703125 4.900508 4.762461 6.083651 4.036325 6.692836 2.173717 3.459522 3.906269 3.447667 1.093172 2.179178 4.700113 8.001652 5.923823 6.249454 7.162479 4.040757 5.365296 5.816771 4.658481 5.993837 6.951366 4.505061 4.497262 6.122126 7.056552 4.370857 0.000000 4.539864 4.622566 11.061774 11.079948 6.236234 6.468336 5.023516 7.038490 6.344521 7.191991 6.950803 8.495713 5.877016 9.055482 3.441355 2.182032 3.439665 3.944138 2.162792 1.095525 2.771181 10.418402 4.158343 4.997395 5.111392 6.382270 7.457077 7.912710 6.949078 8.485483 9.316694 6.105994 6.104806 8.456789 9.284448 5.035306 2.520476 0.000000 6.292190 3.907648 13.243176 13.257925 4.576720 4.012104 2.461130 4.467029 3.800234 9.079990 8.672627 10.516123 7.336360 11.145112 4.939435 2.191713 3.449426 4.665907 4.169922 2.783830 1.095833 12.582723 2.138459 3.474297 2.637442 8.423222 9.153417 9.476647 8.817479 10.628273 11.212923 7.337649 7.343507 10.648201 11.225932 5.587670 4.907080 2.577814 0.000000 8.579856 13.065681 0.995928 2.393997 15.256109 17.122759 16.500995 18.120457 17.815990 5.810623 7.072356 4.513269 8.371947 3.274804 9.819373 12.407584 12.049874 10.813492 10.218128 11.517424 13.764030 1.971122 14.682431 14.414114 16.052453 5.985341 5.984190 7.209420 7.182316 4.683505 4.682814 8.513451 9.251489 3.535220 3.537257 10.773387 9.602834 11.964572 14.181765 0.000000 10.995916 6.583407 18.108021 18.093738 4.878103 2.099195 3.138702 1.019387 2.119498 13.694251 13.107874 15.220654 11.600842 15.929194 9.621822 6.901819 7.323057 8.714052 9.330443 8.057917 5.544478 17.424242 4.507367 5.121750 3.102577 13.261137 13.532168 13.643320 13.420568 15.485022 15.716754 11.337209 11.348449 15.590680 15.815624 9.152501 10.236876 8.056982 5.483958 19.077111 0.000000 C16H16N4O5 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 0 328.19499999999977 AuxInfo=1/0/N:10,12,11,14,20,19,13,21,18,16,15,23,17,22,25,24,6,7,8,9,3,4,5,1,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;;s2s16;s15s17;s15;s16s19;s16;s3s4s14;s21;s2s5s23;s6s7s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8257609 0.0489808 0.0475229 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= 86478 LenC2= 11676 LenP2D= 36504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 251 251 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1212.42202905141 -1211.56029071015 0.861738341268 -1212.30271723317 -0.742426523022 -1212.75593995387 -0.453222720698 -1212.69733878215 0.058601171715 -1212.86960463445 -0.172265852297 -1212.87903587058 -0.009431236137 -1212.88288613733 -0.003850266743 -1212.88342477518 -0.000538637856 -1212.88353688858 -0.000112113400 -1212.88354413981 -0.000007251228 -1212.88358267163 -0.000038531815 -1212.88357859477 0.000004076860 -1212.88358326855 -0.000004673786 -1212.88358335616 -0.000000087608 -1212.88358338161 -0.000000025445 -1212.88358339327 -0.000000011666 -1212.88358339520 -0.000000001931 -1212.88358339526 -0.000000000053 -1212.88358339523 0.000000000021 -1212.88358340 20 1.207444676187e+03 -6.647596275527e+03 2.319930580554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489528. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.34D+03 3.15D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 4.32D+02 4.35D+00. 123 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.81D+00 1.49D-01. 123 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 2.33D-03 5.00D-03. 93 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 6.88D-07 5.69D-05. 24 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 7.94D-11 8.76D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 9.40D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 612 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 433.225 1.680 195.876 36.851 12.491 126.757 776.715 58.012 445.283 113.991 55.973 234.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3596S 2017-11-12T23:51:33.000+01:00 -18.82796 -18.81818 -18.81575 -18.77422 -18.76387 -14.12245 -14.09388 -14.06935 -14.05163 -10.04495 -10.04015 -9.99957 -9.99790 -9.98928 -9.97444 -9.95614 -9.94969 -9.94355 -9.93860 -9.93096 -9.92867 -9.92560 -9.91641 -9.90795 -9.90720 -1.06670 -1.02203 -1.01964 -0.99533 -0.95591 -0.94232 -0.89057 -0.83107 -0.80912 -0.76936 -0.75247 -0.72729 -0.70973 -0.70041 -0.66172 -0.64311 -0.62656 -0.60849 -0.59394 -0.58479 -0.57142 -0.54597 -0.53204 -0.52841 -0.51236 -0.49480 -0.47540 -0.46894 -0.45643 -0.45079 -0.44672 -0.43812 -0.43482 -0.42075 -0.41931 -0.41677 -0.41260 -0.40512 -0.38920 -0.37819 -0.37249 -0.36909 -0.36185 -0.35969 -0.35283 -0.34154 -0.33449 -0.33410 -0.32977 -0.32689 -0.31593 -0.31106 -0.30831 -0.30361 -0.30175 -0.29506 -0.29029 -0.28201 -0.27484 -0.25836 -0.25684 -0.24000 -0.23663 -0.23419 -0.20868 -0.11561 -0.08946 -0.06319 -0.05739 -0.04804 -0.02756 0.03012 0.03272 0.03697 0.04784 0.05313 0.06508 0.07223 0.08381 0.09068 0.09818 0.10213 0.10879 0.11414 0.12004 0.12802 0.12968 0.13198 0.13540 0.14030 0.14623 0.15258 0.15438 0.15841 0.16125 0.17046 0.17212 0.17897 0.18683 0.19474 0.20050 0.20357 0.20795 0.21473 0.22234 0.22755 0.22859 0.22923 0.23599 0.23904 0.25530 0.26461 0.26825 0.27597 0.27813 0.28245 0.28677 0.29314 0.29695 0.29879 0.30763 0.31090 0.31796 0.32428 0.33048 0.33989 0.34181 0.34451 0.34835 0.35816 0.36347 0.36889 0.37257 0.37775 0.37875 0.38388 0.38688 0.39829 0.39997 0.40700 0.41789 0.42044 0.42410 0.42997 0.43221 0.43718 0.44864 0.45222 0.45700 0.46472 0.47432 0.48355 0.48471 0.49323 0.50122 0.50408 0.50677 0.51726 0.52136 0.54976 0.55951 0.57172 0.58383 0.59036 0.59248 0.59976 0.60333 0.60826 0.61328 0.63206 0.64019 0.64628 0.67490 0.68112 0.70327 0.72599 0.72884 0.73250 0.74523 0.76504 0.78870 0.79412 0.80224 0.81139 0.81865 0.83340 0.84155 0.84941 0.85738 0.87135 0.88291 0.89530 0.89800 0.92057 0.93126 0.94920 0.96574 0.98241 0.99200 0.99303 1.00442 1.00653 1.01587 1.04981 1.06035 1.07727 1.08236 1.09427 1.09659 1.12085 1.13378 1.14242 1.15284 1.16741 1.19481 1.20405 1.23046 1.24862 1.25841 1.26895 1.32532 1.35264 1.36447 1.40694 1.43600 1.47189 1.47510 1.55845 1.67032 1.67285 1.73608 1.82179 22.23458 22.37966 22.42819 22.48484 22.50558 22.53070 22.54840 22.56130 22.58149 22.60969 22.65514 22.66311 22.66700 22.70635 22.73333 22.76847 31.29142 31.39844 31.45683 31.52430 41.44635 41.50294 41.51522 41.55257 41.55796 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.257274 -0.261958 -0.416245 -0.230520 -0.164549 0.012035 -0.144560 -0.363694 -0.008314 -0.351821 -0.417033 -0.361764 -0.313203 -0.488952 0.376972 0.394522 0.200726 -0.486725 -0.400278 -0.373049 -0.366884 0.173865 0.188639 0.065138 -0.052250 0.219721 0.186009 0.203221 0.222548 0.219232 0.213644 0.213135 0.229229 0.254255 0.252467 0.289765 0.259545 0.248572 0.297508 0.377117 0.361209 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 24 25 O O O O O N N N N C C C C C C C C C C C C C C C C -0.257274 -0.261958 -0.039127 -0.230520 -0.164549 0.012035 -0.144560 -0.002485 -0.008314 0.053909 0.008737 0.071111 0.129161 0.017770 0.376972 0.394522 0.200726 -0.196960 -0.140733 -0.124477 -0.069376 0.173865 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