Gaussian 09 GINC-KIMIK2075 CBGUSER 000280895 EM64L-G09RevD.01 24-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 332.2085999999998 0 1 AuxInfo=1/0/N:18,23,20,17,21,15,14,22,19,16,12,13,11,10,9,8,4,3,6,7,5,2,1/E:(19,20)/CRV:2.3,3.3,5.3,8.3,9.3,13.2,14.2,15.2,19.1,20.1/rA:37SOOOOO1O1NN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s1;s3;s4s14;s2s8s14;s2s15;s5s17;s8s10;s8s9;s9s19;s11s12s21;s10s11;s14;s15;s16;s17;s18;s18;s3;s4;s20;s23;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14774.inp" -scrdir="/scratch/" chk=000280895.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 000280895 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 32 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 3 4 4 5 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 23 5 6 7 13 16 17 14 30 15 31 18 16 19 20 20 21 19 23 22 23 22 34 35 36 37 15 16 24 17 25 26 18 27 28 29 21 32 22 33 1.6976 1.4281 1.4306 1.6869 1.4348 1.4605 1.4235 0.9877 1.4166 0.984 1.435 1.4828 1.4 1.439 1.3348 1.4063 1.3744 1.3621 1.383 1.3688 1.3675 1.0091 1.0084 1.0167 1.0175 1.5511 1.5577 1.1125 1.5443 1.1169 1.117 1.5363 1.1106 1.1097 1.1082 1.4382 1.0843 1.4282 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 16 14 15 1 16 16 19 20 19 22 22 22 34 1 1 36 3 3 3 15 15 16 4 4 4 14 14 17 2 2 2 8 8 14 2 2 2 15 15 18 5 5 5 17 17 28 8 8 10 8 8 9 9 9 19 11 11 12 10 10 11 1 1 1 1 1 1 2 3 4 5 8 8 8 9 10 11 12 12 12 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 7 13 7 13 13 17 30 31 18 19 20 20 21 23 23 34 35 35 36 37 37 15 16 24 16 24 24 14 17 25 17 25 25 8 14 26 14 26 26 15 18 27 18 27 27 17 28 29 28 29 29 10 21 21 9 32 32 19 22 22 12 21 21 11 33 33 107.3705 105.9146 96.6564 122.7327 109.8804 110.905 111.3243 109.8453 111.7916 117.653 126.364 127.2691 106.2433 105.9959 113.2642 118.8931 120.3123 120.8181 118.8023 120.1901 119.9414 110.6194 106.667 107.686 110.7606 104.9085 112.1942 114.1621 110.9158 111.7657 103.4087 105.1032 112.4208 113.4126 105.2239 108.2765 106.5229 111.7618 110.607 113.9067 107.655 104.9424 105.5613 113.1902 112.9645 111.8021 104.2212 110.5378 108.9045 110.5088 112.3371 110.1783 129.6728 105.6064 124.7182 111.9777 120.6581 127.364 110.1728 132.9925 116.8336 118.5745 118.7785 122.6458 127.5094 116.7742 115.7164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 13 5 5 6 6 7 7 17 17 17 16 16 16 30 30 30 31 31 31 1 1 1 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 23 23 19 19 23 23 22 22 34 34 35 35 3 3 3 16 16 16 24 24 24 3 3 3 15 15 15 24 24 24 4 4 4 14 14 14 25 25 25 2 2 2 15 15 15 27 27 27 8 8 10 10 9 9 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 5 5 5 13 13 13 13 13 13 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 19 19 23 23 22 22 23 23 22 22 22 22 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 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 18 18 18 36 37 36 37 36 37 8 14 26 15 18 27 15 16 24 14 17 25 17 28 29 2 14 26 2 14 26 10 21 10 21 9 32 9 32 8 32 19 22 8 21 11 33 12 21 10 33 11 21 11 21 4 17 25 4 17 25 4 17 25 2 8 26 2 8 26 2 8 26 2 18 27 2 18 27 2 18 27 5 28 29 5 28 29 5 28 29 9 22 9 22 11 12 11 12 -78.9467 53.7669 167.773 -65.9698 77.6665 -177.182 -33.5457 43.9128 -172.4509 118.4624 -1.176 -124.0731 -9.3173 111.5232 -130.2251 151.7616 -96.069 29.4051 -58.7953 58.1377 -179.5166 -165.6272 -46.8828 74.2924 -171.1678 -53.8718 74.173 13.4399 130.7359 -101.2193 3.8428 -176.7358 -179.9751 -0.5538 176.7997 -3.0585 0.6632 -179.1951 -0.4643 179.3823 0.0965 -179.4938 179.9654 0.6434 -0.2835 179.7383 -179.3825 0.2267 -0.1409 179.8374 -178.4911 1.9157 -1.5091 178.8977 -140.9395 98.1087 -25.7103 104.989 -15.9628 -139.7819 -19.4891 -140.4409 95.74 -102.3583 142.1993 15.9369 10.9962 -104.4463 129.2913 134.218 18.7756 -107.4869 -104.6184 139.8679 11.5257 15.7735 -99.7402 131.9176 138.9592 23.4455 -104.8967 163.4762 44.7119 -78.7826 -79.4062 161.8296 38.3351 49.5348 -69.2294 167.2761 0.3043 179.9684 179.7624 -0.5735 179.6675 -0.7401 0.0985 179.691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74444 LenC2= 11671 LenP2D= 36665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.77D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 81 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00308 0.00436 0.00549 0.00608 0.00891 0.01096 0.01389 0.01658 0.01688 0.01746 0.01868 0.02052 0.02108 0.02123 0.02311 0.02573 0.03078 0.03478 0.03826 0.04020 0.04439 0.04649 0.04782 0.05258 0.05388 0.05522 0.05639 0.05737 0.06177 0.06261 0.06577 0.07101 0.07278 0.07744 0.09221 0.10163 0.11237 0.11544 0.12586 0.13923 0.14316 0.14615 0.15019 0.15885 0.15942 0.15998 0.16026 0.16049 0.16703 0.17459 0.17796 0.18309 0.20304 0.20697 0.20810 0.23011 0.23587 0.24022 0.24140 0.25010 0.25015 0.25096 0.25947 0.26388 0.27408 0.28100 0.29635 0.31970 0.32049 0.32345 0.32503 0.32773 0.32836 0.33031 0.33225 0.33431 0.34574 0.35252 0.35499 0.36307 0.37705 0.38504 0.39326 0.40230 0.40412 0.41540 0.43075 0.44489 0.44911 0.45404 0.46176 0.46290 0.46729 0.49244 0.50296 0.50657 0.51271 0.51482 0.52194 0.55221 0.57248 0.73062 0.95385 1.15347 RFO step: Lambda=-8.31050609D-08. 1 2 0.00075984 0.00000065 0.00000064 0.00000041 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 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 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 3.62125 3.03706 3.05542 3.31704 2.76981 2.84211 2.70823 1.94425 2.77598 1.87035 2.77995 2.78517 2.64033 2.66191 2.54360 2.65908 2.59009 2.58797 2.60627 2.57291 2.57817 1.92445 1.92451 1.98320 1.94238 2.91422 2.94195 2.11398 2.94140 2.08075 2.09802 2.91997 2.08795 2.08814 2.09124 2.68186 2.05233 2.69579 2.06604 1.89559 1.84478 1.74089 2.13778 1.89098 1.91210 1.88425 1.84853 1.92554 2.00212 2.19014 2.23132 1.85854 1.81883 1.96127 2.07340 2.09343 2.07874 2.11102 1.92330 1.95133 2.07488 1.95381 1.99124 1.96529 1.77105 1.90267 1.86775 1.98657 1.96546 1.82646 1.82120 1.91459 1.95257 1.88246 1.86077 1.93136 1.97204 1.90592 1.91096 1.85814 1.87862 1.87718 1.99536 1.92677 1.92242 1.96168 1.94397 1.79828 1.93580 1.91840 1.90023 2.24793 1.83888 2.19634 1.96986 2.11600 2.19712 1.93862 2.31099 2.03356 2.07241 2.07545 2.13533 2.22634 2.02971 2.02713 -2.20603 0.11706 2.10051 -0.85339 1.49484 -2.83361 -0.48537 1.07748 -2.85747 2.52939 0.40665 -1.67006 -0.02624 2.12055 -2.09159 -3.11229 -1.11348 1.01985 -0.68695 1.38146 -2.77701 -1.30416 0.88041 2.91488 -2.84631 -0.79414 1.33706 0.39275 2.44493 -1.70706 0.08296 -3.06658 -3.13886 -0.00522 3.06801 -0.09425 0.00916 3.13007 -0.00879 -3.12856 0.00523 3.14015 3.13642 0.00429 -0.00301 3.13966 -3.13827 0.00315 -0.00059 3.13993 3.13932 -0.00209 -0.00128 3.14049 -1.41942 2.71448 0.62004 2.73342 0.58413 -1.51031 0.76660 -1.38270 2.80605 -2.72401 1.49431 -0.63406 -0.61981 -2.68467 1.47015 1.37321 -0.69165 -2.82002 -2.52638 1.68501 -0.49393 -0.36342 -2.43522 1.66902 1.70528 -0.36652 -2.54546 -2.73872 1.35543 -0.74684 -0.67855 -2.86759 1.31333 1.50269 -0.68634 -2.78861 0.00010 -3.13598 3.13406 -0.00203 -3.13657 0.00484 -0.00194 3.13948 0.00003 -0.00005 0.00000 -0.00007 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00009 -0.00001 0.00002 0.00001 -0.00002 0.00004 0.00000 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00007 0.00004 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00001 0.00002 -0.00006 0.00009 0.00000 0.00014 0.00004 0.00013 -0.00003 0.00016 0.00001 -0.00005 0.00006 -0.00006 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00003 -0.00016 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00045 -0.00007 -0.00038 -0.00028 0.00002 0.00023 -0.00007 -0.00011 0.00010 -0.00001 0.00008 -0.00005 -0.00001 0.00002 0.00004 0.00000 0.00002 0.00002 -0.00004 0.00014 0.00002 0.00034 -0.00004 0.00007 -0.00008 -0.00005 0.00014 -0.00004 0.00001 -0.00008 0.00011 0.00001 -0.00001 -0.00005 -0.00003 -0.00010 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0.00029 0.00050 0.00020 -0.00004 -0.00003 -0.00001 -0.00001 0.00008 -0.00006 0.00008 -0.00006 0.00013 -0.00005 -0.00003 -0.00020 -0.00002 0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00008 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00007 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00010 -0.00011 -0.00013 0.00000 0.00003 0.00007 -0.00008 0.00011 -0.00004 -0.00017 0.00003 -0.00006 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00011 0.00009 -0.00005 0.00013 0.00000 -0.00005 -0.00002 -0.00001 0.00002 0.00011 -0.00002 -0.00005 -0.00006 -0.00001 -0.00004 -0.00001 0.00006 0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00001 0.00001 -0.00002 0.00002 -0.00008 0.00010 0.00001 -0.00007 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00028 -0.00029 -0.00029 0.00052 0.00077 0.00046 0.00071 0.00036 0.00061 0.00035 0.00036 0.00034 -0.00028 -0.00028 -0.00028 0.00019 0.00017 0.00025 0.00158 0.00161 0.00166 -0.00047 -0.00054 -0.00047 0.00018 0.00015 0.00015 0.00023 0.00020 0.00019 0.00002 0.00005 -0.00002 0.00001 -0.00005 -0.00006 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00004 -0.00006 0.00007 0.00003 0.00004 0.00006 -0.00003 -0.00001 0.00030 0.00018 0.00024 0.00020 0.00008 0.00014 0.00025 0.00013 0.00019 -0.00026 -0.00022 -0.00020 -0.00029 -0.00024 -0.00023 -0.00034 -0.00030 -0.00028 0.00005 0.00010 0.00008 0.00011 0.00016 0.00014 0.00001 0.00005 0.00003 -0.00004 -0.00006 -0.00006 -0.00003 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00001 -0.00026 0.00007 0.00005 0.00016 0.00006 0.00013 -0.00004 0.00012 -0.00006 -0.00006 0.00007 -0.00006 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00005 -0.00009 -0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00055 -0.00017 -0.00052 -0.00028 0.00005 0.00031 -0.00015 0.00000 0.00006 -0.00018 0.00011 -0.00012 0.00001 0.00005 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00017 0.00013 0.00043 -0.00009 0.00020 -0.00007 -0.00010 0.00012 -0.00006 0.00003 0.00003 0.00009 -0.00003 -0.00007 -0.00006 -0.00007 -0.00010 0.00004 0.00005 -0.00001 0.00008 0.00001 0.00016 -0.00006 -0.00010 0.00002 -0.00001 -0.00033 0.00003 -0.00002 0.00004 0.00018 0.00012 0.00003 0.00001 -0.00004 -0.00004 -0.00005 0.00010 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00004 0.00004 0.00074 0.00162 0.00034 0.00123 0.00042 0.00130 0.00072 0.00075 0.00069 -0.00057 -0.00060 -0.00056 -0.00012 -0.00018 -0.00016 0.00262 0.00262 0.00263 -0.00109 -0.00127 -0.00113 0.00082 0.00068 0.00082 0.00072 0.00058 0.00072 -0.00009 -0.00004 -0.00002 0.00003 0.00007 0.00003 -0.00001 -0.00006 -0.00001 0.00004 0.00003 0.00002 -0.00003 -0.00009 0.00005 0.00012 0.00002 -0.00013 0.00006 -0.00001 -0.00009 0.00007 -0.00007 0.00009 0.00044 0.00041 0.00053 0.00031 0.00028 0.00040 0.00038 0.00035 0.00047 -0.00059 -0.00046 -0.00055 -0.00065 -0.00053 -0.00062 -0.00058 -0.00046 -0.00055 0.00012 -0.00002 0.00006 0.00015 0.00001 0.00009 0.00002 -0.00012 -0.00004 0.00026 0.00045 0.00015 0.00032 0.00050 0.00021 0.00026 0.00044 0.00015 -0.00004 -0.00003 0.00001 0.00002 0.00011 -0.00005 0.00010 -0.00006 3.62126 3.03702 3.05541 3.31679 2.76987 2.84216 2.70838 1.94431 2.77611 1.87031 2.78007 2.78511 2.64027 2.66198 2.54355 2.65907 2.59009 2.58795 2.60627 2.57291 2.57817 1.92446 1.92451 1.98332 1.94234 2.91413 2.94194 2.11396 2.94145 2.08076 2.09801 2.91999 2.08796 2.08809 2.09122 2.68188 2.05234 2.69577 2.06604 1.89614 1.84461 1.74037 2.13750 1.89102 1.91240 1.88410 1.84853 1.92561 2.00194 2.19025 2.23121 1.85855 1.81889 1.96129 2.07338 2.09345 2.07874 2.11099 1.92347 1.95145 2.07531 1.95373 1.99144 1.96522 1.77094 1.90280 1.86769 1.98661 1.96549 1.82656 1.82117 1.91452 1.95252 1.88240 1.86067 1.93140 1.97210 1.90591 1.91104 1.85814 1.87877 1.87712 1.99526 1.92679 1.92241 1.96135 1.94400 1.79826 1.93584 1.91858 1.90035 2.24797 1.83889 2.19630 1.96982 2.11594 2.19722 1.93859 2.31099 2.03359 2.07240 2.07545 2.13534 2.22635 2.02970 2.02713 -2.20598 0.11702 2.10056 -0.85265 1.49647 -2.83326 -0.48415 1.07790 -2.85617 2.53011 0.40740 -1.66937 -0.02681 2.11996 -2.09215 -3.11240 -1.11366 1.01969 -0.68433 1.38408 -2.77438 -1.30525 0.87913 2.91375 -2.84549 -0.79346 1.33788 0.39348 2.44551 -1.70634 0.08287 -3.06662 -3.13888 -0.00519 3.06809 -0.09423 0.00915 3.13002 -0.00880 -3.12852 0.00526 3.14017 3.13639 0.00419 -0.00295 3.13977 -3.13825 0.00301 -0.00053 3.13993 3.13924 -0.00202 -0.00134 3.14059 -1.41898 2.71489 0.62057 2.73373 0.58441 -1.50991 0.76697 -1.38235 2.80652 -2.72459 1.49385 -0.63461 -0.62046 -2.68520 1.46953 1.37263 -0.69211 -2.82057 -2.52626 1.68499 -0.49387 -0.36327 -2.43521 1.66912 1.70531 -0.36663 -2.54550 -2.73846 1.35588 -0.74669 -0.67823 -2.86708 1.31354 1.50295 -0.68590 -2.78847 0.00007 -3.13601 3.13407 -0.00201 -3.13646 0.00479 -0.00184 3.13941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.005356 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.565554e-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 1 1 1 1 2 2 3 3 4 4 5 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 23 5 6 7 13 16 17 14 30 15 31 18 16 19 20 20 21 19 23 22 23 22 34 35 36 37 15 16 24 17 25 26 18 27 28 29 21 32 22 33 1.9163 1.6071 1.6169 1.7553 1.4657 1.504 1.4331 1.0289 1.469 0.9897 1.4711 1.4739 1.3972 1.4086 1.346 1.4071 1.3706 1.3695 1.3792 1.3615 1.3643 1.0184 1.0184 1.0495 1.0279 1.5421 1.5568 1.1187 1.5565 1.1011 1.1102 1.5452 1.1049 1.105 1.1066 1.4192 1.086 1.4265 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 7 16 14 15 1 16 16 19 20 19 22 22 22 34 1 1 36 3 3 3 15 15 16 4 4 4 14 14 17 2 2 2 8 8 14 2 2 2 15 15 18 5 5 5 17 17 28 8 8 10 8 8 9 9 9 19 11 11 12 10 10 11 1 1 1 1 1 1 2 3 4 5 8 8 8 9 10 11 12 12 12 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 7 13 7 13 13 17 30 31 18 19 20 20 21 23 23 34 35 35 36 37 37 15 16 24 16 24 24 14 17 25 17 25 25 8 14 26 14 26 26 15 18 27 18 27 27 17 28 29 28 29 29 10 21 21 9 32 32 19 22 22 12 21 21 11 33 33 108.6095 105.6984 99.7456 122.4857 108.3449 109.5551 107.9596 105.9128 110.3255 114.7133 125.4857 127.8454 106.4864 104.2115 112.3724 118.797 119.9447 119.1028 120.9524 110.1971 111.8027 118.8817 111.9452 114.0898 112.603 101.4735 109.0151 107.0141 113.8223 112.6124 104.6487 104.3472 109.6978 111.8742 107.8572 106.6143 110.6586 112.9898 109.201 109.4897 106.4634 107.6367 107.5547 114.3255 110.3959 110.1468 112.3961 111.3815 103.0339 110.9133 109.9162 108.8752 128.7971 105.3601 125.8411 112.8646 121.2377 125.8858 111.0748 132.4097 116.5145 118.7404 118.9143 122.3452 127.5601 116.294 116.1458 -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 = -0.0001|-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 = -0.0001|-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 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 6 7 13 5 5 6 6 7 7 17 17 17 16 16 16 30 30 30 31 31 31 1 1 1 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 23 23 19 19 23 23 22 22 34 34 35 35 3 3 3 16 16 16 24 24 24 3 3 3 15 15 15 24 24 24 4 4 4 14 14 14 25 25 25 2 2 2 15 15 15 27 27 27 8 8 10 10 9 9 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 5 5 5 13 13 13 13 13 13 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 19 19 23 23 22 22 23 23 22 22 22 22 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 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 18 18 18 36 37 36 37 36 37 8 14 26 15 18 27 15 16 24 14 17 25 17 28 29 2 14 26 2 14 26 10 21 10 21 9 32 9 32 8 32 19 22 8 21 11 33 12 21 10 33 11 21 11 21 4 17 25 4 17 25 4 17 25 2 8 26 2 8 26 2 8 26 2 18 27 2 18 27 2 18 27 5 28 29 5 28 29 5 28 29 9 22 9 22 11 12 11 -126.3962 6.7071 120.3506 -48.8958 85.6483 -162.3537 -27.8097 61.7351 -163.7209 144.9233 23.2993 -95.6872 -1.5032 121.4987 -119.8393 -178.3209 -63.7978 58.433 -39.3595 79.1517 -159.1109 -74.7229 50.4437 167.0106 -163.0817 -45.5008 76.6078 22.5032 140.0841 -97.8073 4.7535 -175.7019 -179.8435 -0.2989 175.7843 -5.4004 0.5248 179.3401 -0.5037 -179.2534 0.2997 179.9172 179.7039 0.2455 -0.1723 179.889 -179.8097 0.1804 -0.0337 179.905 179.8701 -0.1197 -0.0732 179.937 -81.3267 155.528 35.5257 156.6133 33.468 -86.5343 43.9227 -79.2226 160.7751 -156.0743 85.6178 -36.3287 -35.5122 -153.8201 84.2334 78.6792 -39.6286 -161.5752 -144.7508 96.5438 -28.3003 -20.8225 -139.5278 95.6281 97.7055 -20.9998 -145.844 -156.9172 77.6604 -42.7909 -38.8782 -164.3006 75.2481 86.0978 -39.3246 -159.7759 0.006 -179.6784 179.5682 -0.1162 -179.7122 0.2776 -0.1111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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8.995339 10.567267 13.083750 10.858018 4.684513 3.107569 4.226773 2.360719 0.000000 1.755304 5.487110 5.768831 2.787427 2.809268 2.727592 2.755940 7.286114 9.324170 8.142743 10.447238 11.649937 0.000000 5.354212 2.424228 1.433131 2.523112 4.348009 6.858625 5.214031 2.527493 4.744662 3.057692 5.398388 6.699114 5.145020 0.000000 3.857602 2.451856 2.466569 1.468986 2.898826 5.336340 3.942700 3.708783 5.908700 4.589422 6.938168 8.145856 3.698959 1.542139 0.000000 5.781427 1.465719 2.509755 3.725058 4.507474 7.198779 5.518891 1.473851 3.716737 3.115760 5.231317 6.113271 6.011130 1.556812 2.399370 0.000000 3.456280 1.503981 3.709233 2.517734 2.506756 4.906405 3.149312 3.601540 5.533653 5.250502 7.408514 8.189376 3.988218 2.447564 1.556522 2.402028 0.000000 2.862406 2.461252 4.789393 3.444154 1.471087 3.973438 2.981721 4.757088 6.608470 6.501656 8.693917 9.410488 3.887803 3.747875 2.606104 3.483418 1.545183 0.000000 8.136342 3.708705 3.300375 5.511089 7.018638 9.632055 7.683130 1.397201 2.330286 1.370618 2.727661 3.694993 8.149228 3.071143 4.527145 2.552492 4.770066 6.003888 0.000000 7.656037 2.843706 4.666603 5.894672 6.587977 9.058887 6.951219 1.408621 1.346017 3.592228 4.524836 4.356746 8.134961 3.796886 4.772265 2.589200 4.256195 5.270725 2.247987 0.000000 9.190951 4.551748 4.715538 6.738706 8.127417 10.682663 8.567192 2.239802 1.407125 2.484068 2.416551 2.445188 9.329547 4.383831 5.774781 3.674018 5.777621 6.980153 1.419180 2.172954 0.000000 10.444999 5.923410 5.479135 7.754306 9.404545 11.963418 9.837809 3.573562 2.592806 2.863361 1.379178 1.364308 10.443546 5.417482 6.899014 4.930390 7.075529 8.322967 2.420066 3.584538 1.426549 0.000000 9.720736 5.784161 3.886670 6.616860 8.650888 11.235856 9.405593 3.633961 4.111003 1.369495 1.361524 3.598733 9.383729 4.377662 5.910769 4.456272 6.590994 7.865744 2.276624 4.459077 2.725341 2.359017 0.000000 5.650421 2.798570 2.130176 2.669603 4.969736 7.229334 5.239585 2.607683 4.519615 3.047041 5.131690 6.334993 5.380618 1.118671 2.180317 2.166628 2.837403 4.328786 2.989031 3.718526 4.145417 5.111800 4.227512 0.000000 3.935864 3.040720 2.568183 2.046559 2.635344 5.222963 4.422959 4.280181 6.551083 4.976844 7.405663 8.738386 3.724406 2.176064 1.101086 2.855289 2.216353 2.667797 5.048995 5.402804 6.361908 7.454707 6.294832 3.074393 0.000000 6.121082 2.128175 2.629041 4.265502 4.580523 7.410536 6.101622 2.116870 4.210781 3.365781 5.499039 6.473834 6.372116 2.193078 2.837656 1.110224 2.967893 3.647779 2.977224 3.156078 4.104233 5.282895 4.669350 3.073606 2.867586 0.000000 3.298776 2.117820 4.354324 2.592383 2.985841 4.817452 2.516651 4.047745 5.735088 5.718142 7.730324 8.380899 3.862832 3.001308 2.200515 3.123433 1.104894 2.187334 5.177721 4.525251 6.059377 7.338027 6.993886 2.988348 3.065782 3.897020 0.000000 2.993962 2.867900 5.750372 4.250307 2.137844 3.915647 2.756377 5.240138 6.819046 7.230841 9.287903 9.765435 4.372550 4.588633 3.543486 4.154745 2.197167 1.104994 6.570566 5.484886 7.387093 8.776821 8.573445 5.013731 3.749351 4.409864 2.422414 0.000000 3.769576 2.569482 4.748139 4.091127 2.030527 4.681044 4.071653 4.653134 6.508804 6.374134 8.559630 9.286697 4.702395 3.896110 2.985510 3.362159 2.185683 1.106636 5.883050 5.181245 6.862160 8.196362 7.732010 4.673499 2.750911 3.194187 3.079998 1.799123 0.000000 7.177026 4.059328 1.028852 4.065054 6.061044 8.629297 7.160365 2.971612 4.867448 1.735499 4.124910 5.944964 6.733064 1.980134 3.332493 2.698639 4.385925 5.551352 2.599093 4.356499 3.979800 4.581329 2.865252 2.361660 3.538858 2.837492 4.971921 6.445309 5.459754 0.000000 4.077998 3.855715 3.363341 0.989746 4.066741 5.632871 3.840325 4.748980 6.669728 5.217833 7.329770 8.584433 3.374001 2.599865 2.036557 3.863723 2.870218 4.049434 5.299145 5.723796 6.436912 7.389627 6.338843 2.314787 2.866528 4.598746 2.645918 4.721082 4.764161 4.067322 0.000000 7.255413 2.583030 5.253784 5.999228 6.231229 8.574158 6.474106 2.179544 2.169108 4.582519 5.607391 5.275745 7.954610 4.200668 4.862106 2.887356 4.009844 4.821049 3.279374 1.086045 3.233435 4.622676 5.524808 4.178695 5.491121 3.432600 4.214187 4.840628 4.759939 5.119124 5.888022 0.000000 10.158089 6.556638 4.079227 6.902854 9.110015 11.656364 9.956175 4.559614 5.203338 2.096983 2.088286 4.447749 9.650480 4.852499 6.329569 5.175938 7.208986 8.467955 3.270292 5.498239 3.818381 3.329360 1.093301 4.745569 6.618728 5.309128 7.635287 9.255824 8.332524 3.079941 6.645296 6.547738 0.000000 11.607524 6.926639 7.317434 9.266504 10.626058 13.090754 10.805364 4.787682 2.820979 4.839429 3.287180 1.018376 11.828303 7.005861 8.370766 6.257281 8.223454 9.384747 4.051651 4.159993 2.655566 2.070140 4.423802 6.633669 9.002267 6.651605 8.365977 9.629690 9.269513 6.502108 8.856833 4.937305 5.350078 0.000000 12.442959 7.901841 7.457218 9.733118 11.446552 13.970864 11.751512 5.585260 4.122645 4.781662 2.542950 1.018406 12.435522 7.454398 8.940009 6.977455 9.084020 10.332010 4.481599 5.353458 3.356876 2.061565 3.897550 7.072855 9.510688 7.304919 9.276667 10.724662 10.203266 6.512448 9.298100 6.289101 4.555364 1.772307 0.000000 2.335481 4.866467 4.790604 1.774034 2.838055 3.611546 2.989900 6.455633 8.529356 7.156388 9.453910 10.729293 1.049466 4.207636 2.846116 5.215010 3.418204 3.672408 7.229188 7.390076 8.438615 9.503043 8.374057 4.417351 2.975787 5.623530 3.352283 4.324274 4.451024 5.738779 2.399836 7.319842 8.620082 10.954865 11.487721 0.000000 2.340473 6.253174 6.250184 3.504704 3.203568 2.765384 3.632713 8.031488 10.142664 8.762291 11.119989 12.429047 1.027865 5.806920 4.357339 6.693329 4.774825 4.494108 8.860144 8.942897 10.095837 11.187497 9.995172 6.150323 4.149812 6.924891 4.789171 5.027742 5.165005 7.251002 4.181637 8.780645 10.188675 12.644091 13.196955 1.788833 0.000000 0.7446843 0.0950370 0.0886051 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= 245 246 247 247 247 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74444 LenC2= 11782 LenP2D= 37032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.53D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1564.97681508377 -1564.93813482303 0.038680260748 -1565.41626485990 -0.478130036876 -1565.50437418641 -0.088109326509 -1565.60354491421 -0.099170727802 -1565.60969785702 -0.006152942802 -1565.61066644320 -0.000968586183 -1565.61095417201 -0.000287728812 -1565.61098349895 -0.000029326942 -1565.61087976764 0.000103731311 -1565.61087929348 0.000000474165 -1565.61088089563 -0.000001602152 -1565.61088172732 -0.000000831694 -1565.61088181064 -0.000000083315 -1565.61088181405 -0.000000003412 -1565.61088181419 -0.000000000141 -1565.61088181438 -0.000000000186 -1565.61088181432 0.000000000056 -1565.61088181 18 1.561303253590e+03 -8.009192664953e+03 2.717033307660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. -9.98122989e-01 -5.18981788e-01 -1.14259906e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030298132 -0.008861584 -0.142538500 -0.002365354 -0.008737638 0.007856723 0.007785136 0.024649274 0.015238021 -0.005564303 -0.001636321 -0.033843774 -0.032294081 0.005460038 -0.038792138 0.062108575 0.176632223 0.077479774 0.008661858 -0.169185359 0.107046820 -0.010325397 -0.007936724 -0.003682639 -0.008197594 -0.006964396 -0.003425930 0.012083308 -0.001046703 0.003229792 -0.000538482 -0.002678508 -0.000414613 0.004695452 0.000035194 0.001903238 0.019959289 -0.004848014 -0.035417974 0.000187138 -0.002636607 0.002418765 0.005862046 0.000802035 0.004446561 -0.014079377 -0.006987275 0.001953863 0.012279613 -0.000494125 0.007499048 -0.009647775 -0.001109917 0.010267512 -0.013865191 -0.001624983 -0.003408284 0.002426157 0.020796094 0.004654658 0.011321934 0.005880032 0.004320690 0.000182156 0.006138074 0.000098610 -0.004476025 -0.001606796 -0.001261495 0.003426971 -0.007440570 0.001214049 -0.007916769 -0.007235291 0.007825068 -0.003927202 0.005370830 -0.008869299 0.006422750 0.007218552 -0.000510977 -0.002803911 0.001126996 -0.001308530 -0.005747126 -0.001766304 0.001270136 0.000378749 0.000368851 0.002803164 -0.004337720 -0.003819475 -0.000292153 0.000016382 -0.001041770 0.000080021 0.002471086 -0.006351229 -0.000457956 0.004317420 -0.007707827 -0.000377032 -0.006827642 0.006747846 -0.000696069 -0.002988338 -0.010237488 0.007070362 0.001614401 0.010728864 0.006620486 0.176632223 0.031798953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1565.71260031457 -1565.71261198712 -0.000011672556 -1565.71260805817 0.000003928955 -1565.71261222375 -0.000004165579 -1565.71261232954 -0.000000105792 -1565.71261235031 -0.000000020772 -1565.71261235328 -0.000000002969 -1565.71261235325 0.000000000036 -1565.71261235332 -0.000000000073 -1565.71261235325 0.000000000071 -1565.71261235 10 1.559706238379e+03 -8.014949843588e+03 2.721036461829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.337483 -18.811931 -18.809359 -18.808986 -18.795225 -18.794520 -18.756102 -14.093803 -14.047434 -14.042952 -14.038301 -14.026407 -14.020999 -10.028099 -10.020070 -10.004297 -9.991235 -9.990824 -9.989796 -9.987191 -9.983115 -9.972322 -9.961351 -7.926844 -5.946524 -5.945522 -5.944198 -1.017693 -1.001744 -0.979338 -0.969249 -0.936248 -0.930076 -0.927695 -0.913350 -0.887400 -0.848327 -0.844028 -0.818506 -0.737106 -0.727977 -0.717936 -0.659873 -0.634395 -0.623464 -0.620471 -0.591238 -0.576532 -0.558943 -0.539639 -0.525581 -0.510282 -0.504711 -0.496935 -0.490812 -0.484461 -0.474947 -0.460732 -0.457741 -0.454544 -0.439232 -0.434757 -0.423530 -0.422612 -0.420028 -0.408934 -0.402292 -0.379583 -0.371388 -0.366734 -0.357897 -0.349765 -0.347293 -0.328387 -0.315120 -0.288297 -0.283343 -0.281915 -0.276542 -0.275146 -0.271472 -0.267252 -0.263970 -0.261100 -0.255272 -0.252068 -0.239280 -0.232869 -0.225311 -0.222609 -0.136709 -0.086927 -0.064396 -0.062791 -0.034116 -0.024701 -0.015295 0.008815 0.014452 0.033245 0.046489 0.046849 0.069558 0.074181 0.078441 0.087985 0.090921 0.099167 0.103846 0.113274 0.115896 0.119331 0.123257 0.133993 0.139483 0.148611 0.158995 0.166446 0.170339 0.179443 0.184231 0.188861 0.199784 0.205695 0.214736 0.219002 0.226845 0.232855 0.236583 0.242232 0.250343 0.260603 0.274037 0.279969 0.286733 0.292501 0.299316 0.306356 0.312592 0.318301 0.321179 0.325097 0.333915 0.346953 0.354606 0.363279 0.365944 0.373431 0.383063 0.384922 0.386305 0.398354 0.406453 0.415503 0.421238 0.423688 0.426067 0.446736 0.452372 0.455918 0.465473 0.469639 0.476492 0.489982 0.498478 0.499034 0.525927 0.536982 0.558376 0.562400 0.568696 0.577900 0.591724 0.600555 0.608656 0.615323 0.629278 0.645657 0.656858 0.671430 0.677670 0.687234 0.710337 0.721747 0.726712 0.734569 0.738733 0.766127 0.775212 0.793873 0.797654 0.801350 0.807587 0.809614 0.825478 0.837645 0.849934 0.873759 0.880871 0.899883 0.904926 0.911624 0.920547 0.926848 0.941807 0.956092 0.968220 0.984639 1.009435 1.018315 1.025780 1.047816 1.054460 1.075983 1.097534 1.100811 1.108144 1.117900 1.142094 1.166232 1.184062 1.198057 1.211247 1.227332 1.239816 1.258471 1.292874 1.339005 1.352259 1.397740 1.427700 1.435762 1.455489 1.478284 1.528279 1.649717 1.712112 1.783021 1.821018 5.001335 5.020268 5.065168 7.176929 22.319256 22.412461 22.436342 22.477168 22.488242 22.538763 22.553059 22.588150 22.621262 22.687066 31.394183 31.427006 31.457611 31.497056 31.522099 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 0.74109 1.22732 0.97787 1.00560 1.18103 0.47369 1.79693 1.79630 1.79578 0.20834 0.20918 0.20968 0.70422 0.69032 0.67925 0.32130 0.38065 0.44889 1.13241 0.85929 0.94538 0.93462 0.98278 1.12971 1.28847 0.23558 0.34948 0.43307 1.13231 0.85946 0.94171 0.91567 1.11098 1.00853 1.33067 0.29535 0.30633 0.52075 1.13228 0.85958 0.93567 0.91807 1.17819 1.29918 0.97984 0.45199 0.49202 0.24228 1.13271 0.85903 0.97009 0.93760 1.04601 1.10954 1.14717 0.32743 0.42188 0.43401 1.13290 0.85882 0.98771 1.01473 0.83695 1.24572 1.17043 0.28933 0.49123 0.46703 1.13287 0.85887 0.98234 1.01730 1.12819 0.95803 1.17432 0.43999 0.34791 0.47483 1.15921 0.83095 0.83193 0.70234 0.98476 1.00416 1.09937 0.10805 0.12891 0.34952 1.15984 0.83024 0.88880 0.78289 0.97228 1.03389 0.89250 0.03862 0.23059 0.25017 1.15964 0.83047 0.86752 0.76968 1.05158 0.98260 0.92894 0.20434 0.12868 0.26964 1.15971 0.83040 0.88438 0.72883 1.09360 0.92437 0.92312 0.21548 0.01652 0.28296 1.15906 0.83134 0.82216 0.74065 0.98118 1.02385 1.15016 0.20217 0.23893 0.45318 1.15946 0.83091 0.84597 0.85944 1.04548 0.96836 1.02281 0.29267 0.28777 0.42195 1.17439 0.81403 0.73804 0.56223 0.88398 0.78494 0.89810 0.08397 0.06686 0.15991 1.17443 0.81398 0.74003 0.57695 0.86027 0.93457 0.75681 0.06703 0.13590 0.06462 1.17448 0.81402 0.75108 0.57657 0.73707 0.82117 0.96414 0.02041 0.06892 0.12539 1.17449 0.81395 0.74791 0.57561 0.73469 0.91389 0.88698 0.02020 0.10069 0.12084 1.17443 0.81412 0.75095 0.61431 0.76465 0.92050 0.90137 0.07108 0.21445 0.13103 1.17426 0.81408 0.76591 0.25073 0.86536 0.89041 0.84443 0.00282 0.00163 0.15126 1.17444 0.81416 0.78269 0.44571 0.88978 0.83842 0.82819 0.10484 0.12921 0.18694 1.17420 0.81400 0.75268 0.38329 0.91836 0.85548 0.87260 -0.00414 0.13401 0.19763 1.17442 0.81407 0.77950 0.24662 0.89030 0.86178 0.79495 0.09785 0.00682 0.15987 1.17446 0.81421 0.78248 0.46475 0.83339 0.93235 0.79028 0.18670 0.15749 0.19210 0.51084 0.28481 0.51109 0.19335 0.51079 0.22801 0.51176 0.20747 0.50990 0.23089 0.50595 0.23815 0.44481 0.16078 0.47982 0.15698 0.50705 0.19718 0.51454 0.23071 0.48524 0.16351 0.48530 0.17441 0.45321 0.13985 0.48247 0.16993 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 S O O O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H 1.152578 -0.290794 -0.421744 -0.489105 -0.385486 -0.494851 -0.514660 -0.199187 -0.079811 -0.193076 -0.059375 -0.602678 -0.734820 -0.166449 -0.124603 -0.053241 -0.089250 -0.356884 0.239114 -0.194380 -0.098097 0.173817 -0.328215 0.204348 0.295561 0.261205 0.280773 0.259215 0.255902 0.394412 0.363198 0.295767 0.254749 0.351257 0.340284 0.406933 0.347595 0.00000 -2.49400367e+00 1.65286466e-01 -1.39812929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3391 0.4201 -0.3554 6.3630 -157.4395 -151.3371 -138.5559 20.4822 -1.8157 -1.4396 -8.3286 -2.2263 10.5549 20.4822 -1.8157 -1.4396 -598.8179 16.3753 41.6792 -63.4092 48.5866 -13.5659 -42.8979 7.7491 20.6820 -25.1439 -13150.2919 -1261.7762 -722.2002 1420.9720 -69.7258 275.8997 178.7486 130.7521 202.3347 -2304.7360 -2380.3686 -327.2011 -25.5635 76.0064 85.9622 0 -1565.7126124 4.938E-9 2.047E-5 -6.192143,-1.6551991,7.8473421,15.2280235,-1.3499579,-1.0703145 C01 [X(C10H14N6O6S1)] -2.4940037 0.1652865 -0.1398129 @ 0.000089337 0.000000337 -0.000057764 -0.000025117 -0.000027146 -0.000018161 -0.000003868 0.000020785 -0.000016054 0.000024731 -0.000010048 -0.000007052 -0.000061836 0.000053545 0.000013624 -0.000044554 -0.000011989 -0.000028657 -0.000002400 -0.000006483 0.000003852 0.000021779 0.000018133 0.000004888 0.000005202 0.000004575 0.000003502 0.000002815 0.000000937 0.000004335 -0.000001218 0.000003650 -0.000005639 -0.000000839 0.000001584 0.000000022 0.000002816 -0.000025158 0.000091337 -0.000018367 -0.000049639 0.000004566 0.000033720 0.000010547 -0.000026704 0.000004772 -0.000012134 0.000004337 0.000006539 0.000013946 0.000023266 0.000019339 -0.000030567 -0.000001318 0.000007314 -0.000006693 -0.000004108 -0.000009694 -0.000003713 0.000013215 -0.000005431 0.000008926 -0.000004310 0.000000425 0.000007924 0.000018841 0.000004645 0.000008023 0.000009636 0.000003841 0.000010050 0.000015013 -0.000012712 0.000003352 -0.000002237 0.000005018 0.000004888 0.000002344 -0.000006222 -0.000006946 0.000003293 -0.000009692 0.000001826 -0.000008484 0.000006138 0.000003192 -0.000005577 -0.000005282 0.000019878 -0.000003463 -0.000008223 0.000006554 -0.000004533 0.000004706 0.000001511 0.000001990 0.000002811 -0.000000290 -0.000003554 -0.000001456 0.000005264 0.000006939 -0.000000684 0.000007840 0.000004328 -0.000033630 -0.000002472 -0.000010321 0.000005276 -0.000023987 -0.000021392 332.2085999999998 AuxInfo=1/0/N:18,23,20,17,21,15,14,22,19,16,12,13,11,10,9,8,4,3,6,7,5,2,1/E:(19,20)/CRV:2.3,3.3,5.3,8.3,9.3,13.2,14.2,15.2,19.1,20.1/rA:37SOOOOO1O1NN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s1;s3;s4s14;s2s8s14;s2s15;s5s17;s8s10;s8s9;s9s19;s11s12s21;s10s11;s14;s15;s16;s17;s18;s18;s3;s4;s20;s23;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000280895 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H14N6O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2085999999998 0 1 AuxInfo=1/0/N:18,23,20,17,21,15,14,22,19,16,12,13,11,10,9,8,4,3,6,7,5,2,1/E:(19,20)/CRV:2.3,3.3,5.3,8.3,9.3,13.2,14.2,15.2,19.1,20.1/rA:37SOOOOO1O1NN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s1;s3;s4s14;s2s8s14;s2s15;s5s17;s8s10;s8s9;s9s19;s11s12s21;s10s11;s14;s15;s16;s17;s18;s18;s3;s4;s20;s23;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31662.inp" -scrdir="/scratch/" chk=000280895-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 000280895 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 32 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000079 0.110323 0.028048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.738276e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2168.4945910939 266 620 266 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 37 37 37 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 0 332.2085999999998 AuxInfo=1/0/N:18,23,20,17,21,15,14,22,19,16,12,13,11,10,9,8,4,3,6,7,5,2,1/E:(19,20)/CRV:2.3,3.3,5.3,8.3,9.3,13.2,14.2,15.2,19.1,20.1/rA:37SOOOOO1O1NN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s1;s3;s4s14;s2s8s14;s2s15;s5s17;s8s10;s8s9;s9s19;s11s12s21;s10s11;s14;s15;s16;s17;s18;s18;s3;s4;s20;s23;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.889457 0.000000 6.255511 3.688050 0.000000 3.501896 3.688338 3.188834 0.000000 1.916282 3.748542 5.145704 3.261428 0.000000 1.607143 6.260053 7.676099 5.009538 2.867164 0.000000 1.616857 4.430317 6.370850 3.618294 2.821883 2.826378 0.000000 7.045819 2.376011 3.265825 4.856087 5.896931 8.500203 6.552658 0.000000 8.932077 4.165603 5.406147 6.946956 7.904144 10.365156 8.171348 2.295516 0.000000 8.403048 4.478907 2.698300 5.408791 7.290459 9.902826 8.129908 2.496105 3.649183 0.000000 10.664134 6.428881 5.122815 7.682349 9.616787 12.195360 10.199240 4.102997 3.781728 2.450012 0.000000 11.571384 6.965399 6.834606 8.995339 10.567267 13.083750 10.858018 4.684513 3.107569 4.226773 2.360719 0.000000 1.755304 5.487109 5.768830 2.787427 2.809268 2.727592 2.755940 7.286113 9.324168 8.142743 10.447238 11.649936 0.000000 5.354212 2.424227 1.433131 2.523112 4.348009 6.858625 5.214031 2.527493 4.744662 3.057692 5.398389 6.699113 5.145020 0.000000 3.857602 2.451856 2.466569 1.468986 2.898826 5.336339 3.942699 3.708782 5.908700 4.589423 6.938168 8.145856 3.698959 1.542139 0.000000 5.781427 1.465718 2.509755 3.725057 4.507474 7.198779 5.518890 1.473851 3.716737 3.115761 5.231318 6.113271 6.011129 1.556812 2.399370 0.000000 3.456280 1.503982 3.709232 2.517734 2.506756 4.906405 3.149312 3.601540 5.533653 5.250503 7.408514 8.189377 3.988217 2.447564 1.556521 2.402027 0.000000 2.862406 2.461252 4.789393 3.444154 1.471087 3.973438 2.981721 4.757088 6.608470 6.501657 8.693918 9.410488 3.887803 3.747876 2.606104 3.483418 1.545183 0.000000 8.136342 3.708704 3.300374 5.511088 7.018637 9.632055 7.683130 1.397201 2.330286 1.370617 2.727662 3.694993 8.149227 3.071143 4.527145 2.552491 4.770066 6.003888 0.000000 7.656037 2.843706 4.666603 5.894671 6.587977 9.058887 6.951219 1.408621 1.346017 3.592228 4.524836 4.356746 8.134960 3.796885 4.772265 2.589200 4.256195 5.270725 2.247987 0.000000 9.190951 4.551749 4.715539 6.738706 8.127417 10.682664 8.567192 2.239803 1.407125 2.484068 2.416551 2.445187 9.329547 4.383832 5.774781 3.674018 5.777621 6.980154 1.419181 2.172955 0.000000 10.444999 5.923410 5.479135 7.754305 9.404545 11.963418 9.837809 3.573563 2.592806 2.863361 1.379178 1.364307 10.443545 5.417482 6.899014 4.930391 7.075530 8.322967 2.420066 3.584538 1.426549 0.000000 9.720735 5.784160 3.886670 6.616859 8.650887 11.235856 9.405593 3.633962 4.111003 1.369494 1.361525 3.598734 9.383728 4.377661 5.910769 4.456272 6.590994 7.865744 2.276624 4.459077 2.725341 2.359017 0.000000 5.650422 2.798570 2.130175 2.669603 4.969737 7.229334 5.239586 2.607682 4.519614 3.047041 5.131690 6.334992 5.380618 1.118672 2.180318 2.166628 2.837404 4.328787 2.989030 3.718526 4.145417 5.111800 4.227511 0.000000 3.935864 3.040720 2.568183 2.046559 2.635344 5.222963 4.422959 4.280180 6.551083 4.976844 7.405664 8.738386 3.724405 2.176064 1.101086 2.855289 2.216352 2.667797 5.048995 5.402804 6.361909 7.454707 6.294832 3.074393 0.000000 6.121082 2.128174 2.629041 4.265502 4.580523 7.410536 6.101622 2.116870 4.210781 3.365781 5.499040 6.473834 6.372115 2.193078 2.837656 1.110224 2.967893 3.647779 2.977224 3.156078 4.104233 5.282895 4.669350 3.073606 2.867586 0.000000 3.298776 2.117820 4.354323 2.592382 2.985840 4.817452 2.516651 4.047745 5.735088 5.718142 7.730324 8.380899 3.862831 3.001308 2.200514 3.123433 1.104894 2.187335 5.177720 4.525251 6.059377 7.338027 6.993886 2.988348 3.065782 3.897020 0.000000 2.993962 2.867899 5.750371 4.250307 2.137844 3.915647 2.756378 5.240137 6.819046 7.230841 9.287903 9.765435 4.372549 4.588633 3.543486 4.154744 2.197167 1.104993 6.570565 5.484886 7.387093 8.776820 8.573445 5.013732 3.749351 4.409864 2.422414 0.000000 3.769576 2.569482 4.748139 4.091127 2.030526 4.681044 4.071653 4.653134 6.508804 6.374134 8.559630 9.286697 4.702394 3.896110 2.985509 3.362159 2.185683 1.106636 5.883050 5.181245 6.862160 8.196362 7.732010 4.673500 2.750911 3.194187 3.079998 1.799122 0.000000 7.177027 4.059328 1.028852 4.065053 6.061045 8.629297 7.160365 2.971612 4.867449 1.735499 4.124910 5.944964 6.733064 1.980134 3.332494 2.698639 4.385925 5.551353 2.599093 4.356499 3.979801 4.581330 2.865251 2.361660 3.538858 2.837492 4.971921 6.445309 5.459754 0.000000 4.077999 3.855715 3.363341 0.989746 4.066741 5.632871 3.840325 4.748979 6.669727 5.217834 7.329770 8.584433 3.374001 2.599865 2.036558 3.863723 2.870218 4.049435 5.299145 5.723796 6.436912 7.389627 6.338842 2.314787 2.866528 4.598747 2.645917 4.721082 4.764161 4.067323 0.000000 7.255413 2.583030 5.253783 5.999228 6.231228 8.574157 6.474106 2.179543 2.169107 4.582519 5.607391 5.275745 7.954609 4.200668 4.862106 2.887356 4.009844 4.821050 3.279374 1.086045 3.233435 4.622676 5.524808 4.178694 5.491121 3.432599 4.214187 4.840627 4.759939 5.119124 5.888022 0.000000 10.158089 6.556637 4.079227 6.902853 9.110015 11.656363 9.956175 4.559614 5.203337 2.096982 2.088287 4.447749 9.650479 4.852498 6.329569 5.175937 7.208985 8.467955 3.270292 5.498239 3.818380 3.329359 1.093300 4.745568 6.618728 5.309128 7.635286 9.255823 8.332524 3.079940 6.645296 6.547738 0.000000 11.607524 6.926639 7.317434 9.266504 10.626058 13.090754 10.805364 4.787682 2.820979 4.839429 3.287180 1.018376 11.828302 7.005861 8.370766 6.257281 8.223454 9.384747 4.051651 4.159993 2.655566 2.070140 4.423802 6.633669 9.002268 6.651605 8.365977 9.629689 9.269513 6.502108 8.856833 4.937305 5.350078 0.000000 12.442959 7.901840 7.457217 9.733117 11.446552 13.970863 11.751511 5.585260 4.122645 4.781661 2.542949 1.018405 12.435521 7.454398 8.940009 6.977455 9.084020 10.332010 4.481599 5.353458 3.356876 2.061565 3.897550 7.072854 9.510688 7.304918 9.276666 10.724661 10.203266 6.512448 9.298100 6.289101 4.555364 1.772308 0.000000 2.335481 4.866467 4.790604 1.774035 2.838055 3.611546 2.989900 6.455633 8.529356 7.156389 9.453910 10.729294 1.049466 4.207637 2.846117 5.215010 3.418204 3.672408 7.229188 7.390076 8.438616 9.503043 8.374057 4.417352 2.975787 5.623531 3.352283 4.324274 4.451024 5.738780 2.399837 7.319842 8.620082 10.954865 11.487721 0.000000 2.340473 6.253174 6.250184 3.504705 3.203568 2.765384 3.632712 8.031488 10.142663 8.762292 11.119990 12.429047 1.027865 5.806920 4.357339 6.693329 4.774824 4.494108 8.860143 8.942896 10.095838 11.187497 9.995172 6.150324 4.149811 6.924891 4.789171 5.027742 5.165004 7.251002 4.181637 8.780645 10.188675 12.644091 13.196955 1.788833 0.000000 C10H14N6O6S 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 0 332.2085999999998 AuxInfo=1/0/N:18,23,20,17,21,15,14,22,19,16,12,13,11,10,9,8,4,3,6,7,5,2,1/E:(19,20)/CRV:2.3,3.3,5.3,8.3,9.3,13.2,14.2,15.2,19.1,20.1/rA:37SOOOOO1O1NN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s1;s3;s4s14;s2s8s14;s2s15;s5s17;s8s10;s8s9;s9s19;s11s12s21;s10s11;s14;s15;s16;s17;s18;s18;s3;s4;s20;s23;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7446844 0.0950370 0.0886051 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74444 LenC2= 11782 LenP2D= 37032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.53D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1565.05179093613 -1565.23159699166 -0.179806055531 -1564.90721069152 0.324386300142 -1564.58705146050 0.320159231013 -1565.64135049107 -1.054299030563 -1565.58297801716 0.058372473908 -1565.68327881139 -0.100300794229 -1565.71123522096 -0.027956409576 -1565.71182549409 -0.000590273130 -1565.71236886238 -0.000543368285 -1565.71239208183 -0.000023219454 -1565.71241985549 -0.000027773653 -1565.71240762106 0.000012234422 -1565.71242066889 -0.000013047821 -1565.71242103393 -0.000000365041 -1565.71242113483 -0.000000100903 -1565.71242115393 -0.000000019104 -1565.71242115454 -0.000000000608 -1565.71242115481 -0.000000000266 -1565.71242115477 0.000000000036 -1565.71242115491 -0.000000000137 -1565.71242115 21 1.559707249088e+03 -8.014951705701e+03 2.721037444364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061432. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 5.60D+02 1.43D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 3.85D+02 3.20D+00. 111 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.35D+00 1.58D-01. 111 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.36D-03 4.26D-03. 103 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 3.52D-07 4.46D-05. 17 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 2.50D-11 3.54D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 3.35D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 567 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.988 3.076 185.393 12.607 2.748 122.181 514.517 14.314 400.490 46.556 26.246 272.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3670.100S 2018-03-24T10:22:54.000+01:00 -88.33747 -18.81187 -18.80933 -18.80897 -18.79522 -18.79451 -18.75609 -14.09380 -14.04743 -14.04295 -14.03829 -14.02641 -14.02099 -10.02810 -10.02006 -10.00429 -9.99124 -9.99082 -9.98978 -9.98719 -9.98311 -9.97231 -9.96135 -7.92684 -5.94652 -5.94552 -5.94419 -1.01769 -1.00174 -0.97932 -0.96924 -0.93624 -0.93007 -0.92769 -0.91335 -0.88740 -0.84833 -0.84403 -0.81850 -0.73711 -0.72798 -0.71794 -0.65987 -0.63439 -0.62346 -0.62047 -0.59124 -0.57653 -0.55894 -0.53963 -0.52558 -0.51028 -0.50470 -0.49693 -0.49081 -0.48446 -0.47494 -0.46073 -0.45774 -0.45454 -0.43923 -0.43475 -0.42353 -0.42261 -0.42003 -0.40893 -0.40229 -0.37958 -0.37139 -0.36673 -0.35789 -0.34976 -0.34729 -0.32837 -0.31512 -0.28828 -0.28334 -0.28191 -0.27654 -0.27514 -0.27145 -0.26725 -0.26397 -0.26109 -0.25527 -0.25206 -0.23927 -0.23286 -0.22531 -0.22261 -0.13670 -0.08693 -0.06439 -0.06278 -0.03411 -0.02468 -0.01527 0.00886 0.01447 0.03326 0.04650 0.04688 0.06957 0.07419 0.07845 0.08799 0.09093 0.09918 0.10387 0.11328 0.11590 0.11934 0.12328 0.13400 0.13949 0.14863 0.15903 0.16648 0.17035 0.17947 0.18426 0.18890 0.19980 0.20572 0.21475 0.21904 0.22686 0.23290 0.23661 0.24228 0.25042 0.26063 0.27409 0.28000 0.28675 0.29256 0.29936 0.30636 0.31265 0.31832 0.32123 0.32515 0.33396 0.34699 0.35466 0.36352 0.36596 0.37350 0.38309 0.38493 0.38631 0.39838 0.40647 0.41553 0.42126 0.42371 0.42609 0.44675 0.45240 0.45595 0.46549 0.46966 0.47653 0.49002 0.49851 0.49906 0.52595 0.53699 0.55839 0.56240 0.56871 0.57791 0.59173 0.60057 0.60865 0.61532 0.62930 0.64564 0.65685 0.67144 0.67767 0.68722 0.71035 0.72176 0.72670 0.73460 0.73873 0.76613 0.77521 0.79388 0.79767 0.80135 0.80760 0.80962 0.82548 0.83765 0.84995 0.87378 0.88094 0.89991 0.90491 0.91162 0.92056 0.92687 0.94181 0.95611 0.96823 0.98465 1.00944 1.01834 1.02578 1.04783 1.05445 1.07596 1.09755 1.10081 1.10814 1.11788 1.14207 1.16623 1.18408 1.19805 1.21130 1.22733 1.23985 1.25849 1.29288 1.33902 1.35229 1.39774 1.42773 1.43579 1.45551 1.47831 1.52830 1.64974 1.71214 1.78306 1.82104 5.00134 5.02026 5.06517 7.17693 22.31926 22.41247 22.43635 22.47718 22.48825 22.53877 22.55306 22.58816 22.62126 22.68707 31.39419 31.42702 31.45762 31.49706 31.52211 31.53961 41.37855 41.40172 41.45376 41.49730 41.53442 41.57331 191.38336 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 S O O O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H 1.152667 -0.290938 -0.421818 -0.489257 -0.385665 -0.494861 -0.514713 -0.199324 -0.079764 -0.193266 -0.059523 -0.602652 -0.734877 -0.166428 -0.124482 -0.052954 -0.088742 -0.356814 0.239298 -0.194338 -0.098273 0.173935 -0.327976 0.204359 0.295565 0.261155 0.280587 0.259161 0.255875 0.394422 0.363167 0.295714 0.254720 0.351247 0.340269 0.406926 0.347600 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 S O O O O O O N N N N N N C C C C C C C C C C 1.152667 -0.290938 -0.027396 -0.126090 -0.385665 -0.494861 -0.514713 -0.199324 -0.079764 -0.193266 -0.059523 0.088863 0.019649 0.037931 0.171083 0.208201 0.191845 0.158221 0.239298 0.101376 -0.098273 0.173935 -0.073256 0.00000 -2.49659032e+00 1.38828197e-01 -1.23852193e-01 2.90988441e+02 3.07632255e+00 1.85393123e+02 1.26067951e+01 2.74797277e+00 1.22181257e+02 -14.3583 -4.9641 -0.0023 -0.0018 -0.0017 2.9018 14.9905 24.6390 41.8870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6401 24.4821 41.7860 46.5640 75.3629 82.8353 110.2414 122.5184 147.0375 166.2281 180.3516 181.4360 214.4477 223.0452 239.0819 251.4417 280.2836 283.5967 292.3962 301.3140 321.4148 332.8178 343.4860 362.4929 392.5985 411.9225 433.8139 478.4117 492.9837 520.0280 523.2808 534.7048 545.2305 556.3299 558.8194 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