Gaussian 09 GINC-KIMIK2035 CBGUSER 000050194 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 370.29959999999977 0 1 AuxInfo=1/0/N:25,18,17,23,22,16,21,14,19,15,13,20,24,12,11,9,10,8,5,3,4,6,7,1,2/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,17.2,19.1,20.1,22.1/rA:38SSO1OO1O1ONNN2N2NCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s7;;;s1s8;s9s13;s3s8s14;s8;s1;s16s17;s5s9;s4s6s16;s10s19;s11s21;s2s22;s2s11s12;s7;s13;s14;s9;s17;s17;s18;s4;s23;s12;s12;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21878.inp" -scrdir="/scratch/" chk=000050194.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050194 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 32 32 16 16 16 16 16 14 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 21 22 23 25 25 25 13 17 23 24 15 20 32 19 20 10 25 13 15 16 14 19 28 21 22 24 24 34 35 14 26 15 27 18 20 18 29 30 31 21 22 23 33 36 37 38 1.8125 1.8308 1.7149 1.7161 1.2084 1.3498 0.9811 1.2205 1.2184 1.4018 1.4191 1.4533 1.3485 1.3517 1.4624 1.3842 1.0176 1.299 1.3661 1.3144 1.3594 1.0147 1.0146 1.5454 1.0966 1.5592 1.0971 1.3447 1.4637 1.5106 1.0945 1.0947 1.0881 1.5068 1.4665 1.3623 1.081 1.0945 1.0944 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 23 20 10 13 13 15 14 14 19 7 22 24 24 34 1 1 1 8 8 14 9 9 9 13 13 15 3 3 8 8 8 18 1 1 1 18 18 29 16 16 17 5 5 9 4 4 6 10 10 19 11 11 21 2 2 22 2 2 11 7 7 7 36 36 37 1 2 4 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 17 24 32 25 15 16 16 19 28 28 21 24 34 35 35 8 14 26 14 26 26 13 15 27 15 27 27 8 14 14 18 20 20 18 29 30 29 30 30 17 31 31 9 21 21 6 16 16 19 22 22 21 23 23 22 33 33 11 12 12 36 37 38 37 38 38 94.1065 89.1834 112.0771 108.0947 97.3001 123.1325 139.5673 122.6953 119.6718 117.632 111.7879 107.7431 121.7727 121.7953 116.432 109.1458 116.6719 114.6911 86.2302 112.8068 113.8393 118.5198 113.4744 111.9165 85.3461 113.2546 111.7164 133.986 136.4468 89.3971 121.7244 119.9674 118.2414 113.4741 107.1075 109.4291 109.1024 109.6705 107.8834 125.1431 119.9297 114.8768 128.5281 118.463 113.0088 125.79 109.6426 124.5674 120.1594 118.5159 121.3239 119.1804 118.0964 122.7231 108.5253 121.7539 129.7208 116.4519 119.2342 124.314 110.348 110.3554 108.4723 110.1613 108.7226 108.7292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 24 24 23 23 32 32 25 10 10 10 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 28 28 28 14 14 28 28 7 7 24 24 22 22 34 34 35 35 1 1 1 8 8 8 26 26 26 9 9 13 13 27 27 8 8 20 20 8 8 18 18 1 1 29 29 30 30 5 5 9 9 10 10 19 19 11 11 21 21 1 1 1 1 1 1 2 2 2 2 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 13 13 13 17 17 17 23 23 24 24 20 20 10 25 25 25 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 21 21 22 22 24 24 24 24 24 24 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 8 14 26 18 29 30 22 33 11 12 6 16 21 36 37 38 1 14 26 1 14 26 3 14 3 14 18 20 18 20 13 15 27 13 15 27 5 21 5 21 19 22 21 23 2 12 2 11 2 11 9 15 27 9 15 27 9 15 27 3 8 3 8 3 8 17 31 17 31 4 6 4 6 16 31 16 31 16 31 10 22 10 22 11 23 11 23 2 33 2 33 59.9632 155.5017 -67.7152 -45.5367 -165.9986 77.3051 -0.0029 179.9665 0.0067 -179.9818 0.0385 -179.9743 -179.9952 60.9942 -60.9898 179.996 127.4949 10.5381 -103.7733 -52.6141 -169.5708 76.1178 173.8962 -10.4218 -5.9631 169.7189 15.3067 -167.72 -164.8599 12.1134 103.9663 -158.2568 -30.7 -75.6771 22.0998 149.6566 0.0009 -179.887 179.6511 -0.2368 -179.6748 -0.0041 -179.9975 0.0056 -0.008 179.9798 179.9745 -0.013 0.0051 -179.9824 -4.3687 -118.6122 129.7289 105.1872 -9.0564 -120.7153 -141.5103 104.2461 -7.4128 66.0992 -109.3914 -174.7629 9.7465 -61.5616 122.9479 3.3136 -179.4065 -173.7101 3.5697 32.937 -147.0756 -149.9852 30.0021 19.1835 -158.2181 138.5107 -38.8909 -103.5252 79.0732 89.7645 -89.8967 -90.3352 90.0035 -89.6646 90.332 90.002 -90.0013 -0.001 -179.9671 -179.9977 0.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 228 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 38 38 38 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= 17020 NPrTT= 86467 LenC2= 13638 LenP2D= 41315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.70D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00474 0.00552 0.00651 0.00830 0.01106 0.01125 0.01253 0.01285 0.01487 0.01499 0.01777 0.01831 0.01940 0.02059 0.02075 0.02147 0.02183 0.02223 0.02307 0.02337 0.02441 0.02585 0.02779 0.03475 0.03570 0.04090 0.04622 0.04920 0.05341 0.05827 0.06199 0.07017 0.07107 0.07688 0.08868 0.10227 0.10871 0.11050 0.11507 0.12510 0.13726 0.15071 0.15645 0.15915 0.16001 0.16016 0.16033 0.16041 0.16178 0.17833 0.19233 0.20611 0.21457 0.21834 0.22494 0.23090 0.23703 0.24125 0.24258 0.24754 0.24982 0.25016 0.25093 0.25178 0.25413 0.25560 0.26672 0.26941 0.28270 0.29047 0.30247 0.31390 0.33636 0.34015 0.34047 0.34216 0.34290 0.34303 0.34323 0.34449 0.35032 0.35469 0.35917 0.36186 0.36716 0.37831 0.42164 0.43679 0.44665 0.45190 0.45201 0.46770 0.48541 0.49184 0.50214 0.51159 0.52572 0.53541 0.54337 0.54692 0.55150 0.60187 0.67119 0.79931 0.92009 0.95846 0.99718 RFO step: Lambda=-2.25456029D-08. 1 2 0.00041121 0.00000007 0.00000006 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 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 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 3.58620 3.60562 3.38678 3.52593 2.33722 2.63097 1.87973 2.40054 2.36856 2.69153 2.79920 2.79523 2.71131 2.66195 2.71123 2.62230 1.94041 2.51833 2.67611 2.48590 2.59785 1.92274 1.91783 2.98384 2.07882 2.97321 2.08715 2.59042 2.82347 2.84657 2.08708 2.09038 2.07289 2.88783 2.77911 2.64211 2.05252 2.08589 2.08569 2.08036 1.62817 1.50962 1.91414 1.88136 1.65143 2.16800 2.36918 2.11896 2.13407 2.02867 2.04344 1.95919 2.05971 2.13001 2.09342 1.93922 2.01187 1.90298 1.54442 1.99307 2.04990 2.10236 2.04841 1.88204 1.49419 1.94327 1.97233 2.32543 2.38007 1.57610 2.11320 2.09005 2.07930 2.01791 1.82718 1.87957 1.92243 1.93554 1.87323 2.20725 2.03245 2.04347 2.12511 2.16268 1.99540 2.15067 1.94825 2.18393 1.93227 2.25783 2.09308 2.10641 2.00810 2.16868 1.95130 2.11409 2.21779 1.99657 2.09647 2.19015 1.92858 1.92843 1.81891 1.92385 1.93110 1.93079 0.95849 2.68086 -1.25318 -0.74771 -2.86605 1.42738 -0.00015 3.14095 0.00062 -3.14111 0.08214 -3.08622 3.13200 1.06526 -1.06861 3.14014 1.89947 -0.13541 -2.22254 -0.84957 -2.88444 1.31162 -2.95112 0.13585 -0.27999 2.80698 0.24543 -2.85765 -2.31810 0.86201 2.12067 -2.38589 -0.13510 -1.08158 0.69505 2.94584 -0.04750 3.09344 -3.13193 0.00901 -3.13775 0.00014 -3.13881 0.00080 -0.00090 3.14083 3.13757 -0.00417 0.00727 -3.13447 0.23885 -1.84366 2.46718 2.20588 0.12338 -1.84897 -2.04166 2.15902 0.18667 0.82415 -2.25976 2.95674 -0.12717 -1.38315 1.81612 0.04226 -3.09229 -3.13761 0.01102 0.24783 -2.92114 -2.85600 0.25821 0.34143 -2.80724 2.40773 -0.74094 -1.80437 1.33014 3.12979 -0.00850 -0.01114 3.13376 0.02226 -3.11716 -3.12332 0.02044 -0.00031 -3.14137 3.13922 -0.00184 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 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 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00003 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00011 0.00007 -0.00008 0.00002 0.00006 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00015 -0.00001 -0.00015 -0.00007 -0.00006 0.00002 -0.00025 0.00013 0.00014 0.00013 0.00009 0.00008 0.00011 0.00004 0.00004 0.00007 0.00002 -0.00008 0.00006 -0.00004 -0.00004 -0.00007 -0.00010 -0.00013 -0.00023 -0.00023 -0.00022 -0.00022 -0.00022 -0.00022 0.00001 0.00005 0.00001 0.00005 -0.00017 -0.00011 -0.00006 0.00002 0.00010 0.00002 -0.00005 0.00004 -0.00008 0.00001 -0.00011 -0.00011 -0.00011 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00004 0.00007 -0.00003 0.00008 -0.00005 0.00006 -0.00002 -0.00004 0.00001 -0.00001 0.00002 0.00011 -0.00001 0.00008 0.00006 0.00007 0.00007 0.00008 0.00005 0.00006 0.00006 0.00000 0.00002 -0.00004 -0.00035 -0.00044 -0.00029 -0.00038 -0.00014 0.00004 -0.00006 0.00012 3.58618 3.60561 3.38680 3.52589 2.33722 2.63096 1.87973 2.40054 2.36857 2.69149 2.79917 2.79523 2.71130 2.66197 2.71123 2.62232 1.94040 2.51832 2.67610 2.48593 2.59785 1.92274 1.91783 2.98385 2.07883 2.97324 2.08715 2.59043 2.82348 2.84658 2.08708 2.09039 2.07289 2.88775 2.77916 2.64208 2.05252 2.08589 2.08569 2.08037 1.62816 1.50962 1.91415 1.88140 1.65145 2.16799 2.36920 2.11897 2.13404 2.02870 2.04334 1.95916 2.05969 2.13001 2.09343 1.93925 2.01187 1.90299 1.54443 1.99306 2.04987 2.10237 2.04840 1.88205 1.49419 1.94326 1.97233 2.32545 2.38005 1.57611 2.11320 2.09005 2.07930 2.01790 1.82719 1.87959 1.92243 1.93553 1.87321 2.20725 2.03244 2.04348 2.12510 2.16270 1.99538 2.15067 1.94825 2.18393 1.93230 2.25772 2.09315 2.10633 2.00812 2.16874 1.95129 2.11409 2.21780 1.99659 2.09648 2.19012 1.92859 1.92843 1.81892 1.92384 1.93109 1.93079 0.95849 2.68088 -1.25320 -0.74774 -2.86609 1.42735 0.00001 3.14094 0.00047 -3.14118 0.08208 -3.08620 3.13175 1.06540 -1.06847 3.14027 1.89955 -0.13532 -2.22242 -0.84952 -2.88440 1.31169 -2.95110 0.13576 -0.27992 2.80694 0.24539 -2.85772 -2.31820 0.86188 2.12044 -2.38612 -0.13532 -1.08180 0.69482 2.94562 -0.04749 3.09349 -3.13192 0.00906 -3.13792 0.00003 -3.13887 0.00081 -0.00080 3.14085 3.13752 -0.00414 0.00719 -3.13446 0.23874 -1.84377 2.46707 2.20580 0.12330 -1.84905 -2.04174 2.15894 0.18659 0.82411 -2.25969 2.95671 -0.12709 -1.38320 1.81618 0.04224 -3.09233 -3.13761 0.01101 0.24785 -2.92103 -2.85600 0.25829 0.34148 -2.80717 2.40780 -0.74086 -1.80433 1.33020 3.12984 -0.00850 -0.01112 3.13372 0.02191 -3.11760 -3.12361 0.02007 -0.00045 -3.14133 3.13916 -0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.001563 0.000411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.370536e-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 1 1 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 21 22 23 25 25 25 13 17 23 24 15 20 32 19 20 10 25 13 15 16 14 19 28 21 22 24 24 34 35 14 26 15 27 18 20 18 29 30 31 21 22 23 33 36 37 38 1.8977 1.908 1.7922 1.8658 1.2368 1.3922 0.9947 1.2703 1.2534 1.4243 1.4813 1.4792 1.4348 1.4086 1.4347 1.3877 1.0268 1.3326 1.4161 1.3155 1.3747 1.0175 1.0149 1.579 1.1001 1.5734 1.1045 1.3708 1.4941 1.5063 1.1044 1.1062 1.0969 1.5282 1.4706 1.3981 1.0861 1.1038 1.1037 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 23 20 10 13 13 15 14 14 19 7 22 24 24 34 1 1 1 8 8 14 9 9 9 13 13 15 3 3 8 8 8 18 1 1 1 18 18 29 16 16 17 5 5 9 4 4 6 10 10 19 11 11 21 2 2 22 2 2 11 7 7 7 36 36 37 1 2 4 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 17 24 32 25 15 16 16 19 28 28 21 24 34 35 35 8 14 26 14 26 26 13 15 27 15 27 27 8 14 14 18 20 20 18 29 30 29 30 30 17 31 31 9 21 21 6 16 16 19 22 22 21 23 23 22 33 33 11 12 12 36 37 38 37 38 38 93.287 86.4951 109.6723 107.7942 94.62 124.2173 135.7443 121.4077 122.2734 116.2341 117.0807 112.2531 118.0125 122.0405 119.9439 111.1093 115.2717 109.0327 88.4889 114.1944 117.4504 120.4564 117.365 107.8329 85.6108 111.3414 113.0061 133.2376 136.368 90.3041 121.0777 119.751 119.1351 115.6175 104.6897 107.6916 110.1472 110.898 107.3279 126.4659 116.4508 117.0822 121.7598 123.9123 114.3279 123.2241 111.6263 125.1301 110.7109 129.364 119.9247 120.6882 115.0555 124.2562 111.8013 121.1286 127.0702 114.395 120.1186 125.4863 110.4994 110.4908 104.2161 110.2286 110.6439 110.6261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 17 17 17 13 13 13 24 24 23 23 32 32 25 10 10 10 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 28 28 28 14 14 28 28 7 7 24 24 22 22 34 34 35 35 1 1 1 8 8 8 26 26 26 9 9 13 13 27 27 8 8 20 20 8 8 18 18 1 1 29 29 30 30 5 5 9 9 10 10 19 19 11 11 21 1 1 1 1 1 1 2 2 2 2 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 13 13 13 17 17 17 23 23 24 24 20 20 10 25 25 25 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 21 21 22 22 24 24 24 24 24 24 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 8 14 26 18 29 30 22 33 11 12 6 16 21 36 37 38 1 14 26 1 14 26 3 14 3 14 18 20 18 20 13 15 27 13 15 27 5 21 5 21 19 22 21 23 2 12 2 11 2 11 9 15 27 9 15 27 9 15 27 3 8 3 8 3 8 17 31 17 31 4 6 4 6 16 31 16 31 16 31 10 22 10 22 11 23 11 23 2 33 2 54.9173 153.6019 -71.8019 -42.8407 -164.2126 81.7827 -0.0083 179.9632 0.0352 -179.9725 4.7065 -176.8274 179.4503 61.0352 -61.2269 179.9168 108.8313 -7.7582 -127.342 -48.6766 -165.2661 75.1501 -169.0865 7.7835 -16.042 160.828 14.0623 -163.731 -132.8173 49.3895 121.5055 -136.7014 -7.7405 -61.9698 39.8233 168.7842 -2.7218 177.2408 -179.4462 0.5164 -179.78 0.0079 -179.8408 0.0456 -0.0516 179.9565 179.7694 -0.2392 0.4164 -179.5922 13.6851 -105.6338 141.3589 126.3878 7.0689 -105.9383 -116.9783 123.7028 10.6956 47.2205 -129.4747 169.4088 -7.2864 -79.2487 104.0561 2.4214 -177.1754 -179.772 0.6312 14.1998 -167.3691 -163.6365 14.7946 19.5623 -160.8432 137.9528 -42.4527 -103.3829 76.2116 179.3237 -0.4872 -0.638 179.5511 1.2756 -178.5999 -178.9533 1.1712 -0.0178 -179.9872 179.864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.29959999999977 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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 0.74104 1.22735 0.97762 1.00813 1.07793 0.85920 1.79440 1.79339 1.80864 0.21163 0.21163 0.20908 0.64836 0.63631 0.83397 0.47738 0.36893 0.82011 0.74100 1.22742 0.97661 1.00806 1.09345 0.77987 1.79840 1.80114 1.79981 0.21006 0.20942 0.20971 0.70990 0.74819 0.72976 0.51311 0.55913 0.54176 1.13247 0.85918 0.97842 0.83205 1.20473 1.12076 1.07629 0.36711 0.23415 0.32810 1.13230 0.85940 0.95357 0.87396 1.17317 1.07945 1.22458 0.39095 0.26293 0.43647 1.13249 0.85918 0.97793 0.83968 1.29861 1.01965 1.07763 0.41937 0.36137 0.19529 1.13248 0.85920 0.97519 0.84127 1.14093 1.20831 1.05073 0.34791 0.39930 0.25041 1.13245 0.85919 0.96059 0.91624 1.09203 1.13558 1.16760 0.29773 0.29853 0.35321 1.15913 0.83085 0.83687 0.63459 1.07104 1.00761 1.06518 0.20336 0.08636 0.21332 1.15916 0.83114 0.82713 0.70772 0.94392 1.18938 0.98328 0.07430 0.49109 0.14799 1.16013 0.82983 0.92668 0.80077 0.80882 1.15895 0.82784 0.06440 0.19823 0.15137 1.15968 0.83035 0.88468 0.71976 0.95543 0.94236 1.06449 0.12837 0.02416 0.25954 1.15899 0.83144 0.81662 0.70416 1.06748 1.04311 1.06358 0.32152 0.26255 0.29703 1.17432 0.81402 0.72234 0.76523 0.84872 0.87913 0.88754 0.13967 0.03676 0.26204 1.17429 0.81400 0.73184 0.61678 0.82305 0.86220 0.93304 0.01782 0.07162 0.13231 1.17441 0.81397 0.78426 0.23760 0.86586 0.86073 0.81621 0.11695 0.13459 0.14065 1.17420 0.81410 0.76647 0.22175 0.85326 0.94270 0.86318 0.01041 -0.04281 0.09944 1.17421 0.81420 0.71317 0.81270 0.83549 0.91296 0.95260 0.09568 0.17427 0.25339 1.17434 0.81413 0.74831 0.49435 0.87187 0.92411 0.81561 0.15283 0.06931 0.18563 1.17443 0.81398 0.79237 0.23982 0.88745 0.75231 0.88863 0.10132 0.14843 0.04858 1.17448 0.81390 0.80952 0.15008 0.84589 0.81195 0.85230 0.17281 0.11701 0.12610 1.17424 0.81382 0.76302 0.43541 0.88771 0.88959 0.84021 0.12422 0.10590 0.14186 1.17426 0.81392 0.76925 0.27962 0.85393 0.89676 0.88148 0.02333 -0.05857 0.05469 1.17422 0.81412 0.74552 0.65741 0.91544 0.84071 0.93220 0.28393 0.13620 0.21309 1.17431 0.81413 0.77959 0.40326 0.86637 0.88368 0.86841 0.12390 0.14193 0.22830 1.17429 0.81428 0.75602 0.63956 0.94887 0.76356 0.95521 0.18834 0.07691 0.19291 0.51304 0.14856 0.51068 0.17567 0.49256 0.16949 0.50809 0.21383 0.50893 0.20436 0.51142 0.21740 0.47518 0.13099 0.50881 0.20767 0.48709 0.17398 0.49384 0.18434 0.51693 0.26026 0.51614 0.25178 0.51570 0.25896 -0.2624 4.5422 -1.3417 4.7435 -129.4086 -142.9997 -164.3752 7.6032 -18.0320 9.1340 16.1859 2.5948 -18.7807 7.6032 -18.0320 9.1340 65.4492 -30.0617 17.4436 46.9764 28.9905 44.8664 -14.4091 -42.2969 -10.0972 10.0728 -9503.2689 -2778.8321 -1280.9219 745.3365 59.7524 -89.0443 54.0974 20.7835 66.9688 -1622.7201 -2162.1696 -677.9713 293.7793 25.1480 1.6381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.29959999999977 AuxInfo=1/0/N:25,18,17,23,22,16,21,14,19,15,13,20,24,12,11,9,10,8,5,3,4,6,7,1,2/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,17.2,19.1,20.1,22.1/rA:38SSO1OO1O1ONNN2N2NCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s7;;;s1s8;s9s13;s3s8s14;s8;s1;s16s17;s5s9;s4s6s16;s10s19;s11s21;s2s22;s2s11s12;s7;s13;s14;s9;s17;s17;s18;s4;s23;s12;s12;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.682059 0.000000 4.515141 8.818734 0.000000 5.397834 11.395614 3.067747 0.000000 4.922222 4.538638 4.816205 6.989304 0.000000 5.520945 12.899341 4.596938 2.328431 8.537647 0.000000 5.834566 5.290522 6.339148 9.140252 4.801053 9.919575 0.000000 2.794863 9.316611 2.453449 2.724989 4.913786 3.672412 6.965678 0.000000 3.172086 6.165444 3.264850 5.643623 2.322710 6.803072 3.989129 3.320544 0.000000 4.722499 5.175688 5.138393 7.882667 3.553535 8.791572 1.424296 5.652623 2.571226 0.000000 7.320779 2.690609 7.675663 10.478531 4.393025 11.654363 2.711013 8.278235 4.959829 3.044493 0.000000 9.621551 2.818765 9.984943 12.818359 6.457070 14.042780 4.735341 10.648897 7.329037 5.384352 2.391643 0.000000 1.897733 8.344217 3.370457 4.139881 4.011812 4.979568 6.317934 1.479170 2.616907 4.973165 7.403243 9.735338 0.000000 2.941606 7.187195 2.611896 4.432698 2.808217 5.755172 5.409377 2.134935 1.434723 3.998648 6.297535 8.631019 1.578982 0.000000 3.464698 8.452762 1.236803 3.096304 4.179244 4.503743 6.151981 1.434764 2.570811 4.835571 7.393504 9.747688 2.142050 1.573354 0.000000 3.240114 10.667411 3.302403 2.388316 6.300974 2.441025 7.957804 1.408643 4.589899 6.732931 9.500748 11.885467 2.552567 3.517941 2.633995 0.000000 1.908013 10.535272 5.163635 4.943511 6.558649 4.402381 7.623733 2.993658 4.843396 6.546605 9.223110 11.528945 2.767152 4.210564 4.195950 2.569558 0.000000 2.897393 11.169037 4.494051 3.638154 6.937848 2.901956 8.229664 2.420097 5.157797 7.090217 9.889192 12.255681 2.963002 4.265864 3.723272 1.370793 1.506340 0.000000 4.260383 4.802308 4.333304 6.785657 1.270311 8.116163 3.692523 4.554773 1.387661 2.356203 3.898575 6.188842 3.700161 2.461515 3.750260 5.883996 6.022680 6.447571 0.000000 4.716635 11.725641 3.539427 1.392250 7.326082 1.253387 9.021483 2.511070 5.691740 7.818941 10.594561 12.976462 3.887983 4.569680 3.330482 1.494116 3.910733 2.470991 6.965452 0.000000 5.049728 4.080801 5.318743 8.010520 2.472881 9.184989 2.352178 5.770338 2.451143 1.332645 2.508789 4.883366 4.943224 3.806465 4.916935 7.009011 6.916885 7.462437 1.528173 8.104683 0.000000 6.361639 2.651044 6.603115 9.299661 2.978732 10.589391 2.916744 7.105759 3.804615 2.534712 1.416136 3.595351 6.206745 5.049436 6.233671 8.389409 8.246424 8.849010 2.596221 9.477601 1.470639 0.000000 7.003279 1.792208 7.100484 9.629279 2.786652 11.112595 4.313777 7.524691 4.401263 3.795434 2.374290 3.853797 6.573439 5.394996 6.677133 8.878584 8.834071 9.407027 3.024815 9.937106 2.536216 1.398143 0.000000 8.454785 1.865842 8.761097 11.537677 5.083603 12.819626 3.992198 9.368386 6.057077 4.339904 1.315480 1.374722 8.446263 7.317998 8.475194 10.635819 10.360026 11.046855 4.862177 11.724657 3.641811 2.268674 2.506894 0.000000 5.836710 6.766519 6.423686 9.111770 5.899407 9.590238 1.481271 7.055369 4.566608 2.347821 4.150299 5.979421 6.588925 5.875223 6.334605 7.836562 7.441069 8.001122 4.680931 8.838547 3.593398 4.376944 5.767959 5.392960 0.000000 2.484577 8.579085 4.221268 4.491222 4.236047 5.361013 7.115543 2.175280 3.390100 5.759467 7.926571 10.184061 1.100066 2.303207 2.996224 3.028966 3.011652 3.297132 4.214968 4.291822 5.546864 6.671002 6.848212 8.871395 7.497986 0.000000 3.814626 6.845243 3.138361 4.742903 2.316180 6.352043 5.946826 2.802001 2.061273 4.526461 6.378521 8.608709 2.232123 1.104475 2.248026 4.196179 4.998156 5.020676 2.504176 5.115455 4.012192 5.025777 5.081022 7.252593 6.614426 2.495592 0.000000 3.073950 6.535434 3.374062 5.870950 3.210236 6.765835 3.397744 3.576865 1.026823 2.083232 4.916127 7.306395 3.040203 2.164732 2.857681 4.661244 4.762495 5.112688 2.059048 5.761089 2.515688 3.982494 4.852453 6.129370 3.714822 3.968347 3.006352 0.000000 2.434962 11.077159 5.861632 5.723521 7.328870 4.828469 7.765739 3.912939 5.482332 6.840704 9.566941 11.836459 3.728547 5.057126 5.001887 3.359453 1.104437 2.152877 6.665232 4.561116 7.374880 8.714459 9.422231 10.740984 7.402539 4.061263 5.929855 5.219986 0.000000 2.479304 10.780657 5.909585 5.427740 6.804513 4.953551 8.303195 3.555380 5.389755 7.191940 9.677722 11.931190 3.109013 4.665384 4.844561 3.191447 1.106181 2.163664 6.436451 4.468247 7.412288 8.651452 9.109052 10.742713 8.242824 2.949633 5.273601 5.462971 1.780777 0.000000 3.886009 12.260758 5.283133 3.940808 8.028543 2.535650 9.175024 3.387780 6.227329 8.087483 10.933420 13.300041 4.049256 5.333372 4.656118 2.102822 2.230878 1.096924 7.532861 2.606951 8.520423 9.920219 10.499783 12.107638 8.838516 4.303605 6.068025 6.130939 2.495645 2.702259 0.000000 6.346861 12.212282 3.719063 0.994709 7.856467 2.417818 9.928295 3.708120 6.538753 8.706184 11.298043 13.621921 5.133461 5.364901 3.969840 3.254631 5.793924 4.405471 7.662764 1.964744 8.858970 10.137145 10.463150 12.353249 9.848870 5.471359 5.637921 6.733289 6.506059 6.278846 4.521156 0.000000 6.762289 2.530685 6.730776 9.060992 2.130961 10.655038 5.020985 7.038924 4.173931 4.233778 3.414183 4.907147 6.087913 4.919293 6.240592 8.421547 8.504332 9.008913 2.807454 9.445059 2.901732 2.228298 1.086149 3.579362 6.411731 6.241888 4.417133 4.829308 9.195620 8.702637 10.104531 9.893509 0.000000 9.700829 3.753511 10.136291 13.018331 6.961341 14.119741 4.456176 10.838744 7.535818 5.347098 2.621946 1.017471 9.967340 8.901576 9.941769 12.014726 11.594824 12.335431 6.519900 13.105146 5.096443 3.997636 4.542970 2.058878 5.531144 10.494112 8.998588 7.373605 11.815710 12.059150 13.349922 13.812204 5.624777 0.000000 10.479690 2.947392 10.805302 13.613274 7.077400 14.910031 5.741929 11.465470 8.154687 6.334287 3.300828 1.014874 10.525858 9.408253 10.560820 12.731664 12.387102 13.120778 6.948827 13.818687 5.733273 4.362193 4.348318 2.097655 6.994020 10.914361 9.300952 8.202897 12.725756 12.743528 14.177220 14.414546 5.328881 1.759565 0.000000 5.136420 7.269863 6.424631 8.876947 6.014147 9.149990 2.134881 6.691955 4.476042 2.618069 4.731108 6.626559 6.156610 5.697123 6.182948 7.362069 6.674125 7.356444 4.776618 8.452425 3.882845 4.813636 6.168721 5.987284 1.103805 7.042171 6.528277 3.570349 6.536573 7.460082 8.159724 9.650919 6.727441 6.208558 7.635335 0.000000 5.894782 7.251514 5.788691 8.527213 6.004301 9.030757 2.134694 6.717081 4.481680 2.619463 4.730960 6.624415 6.476498 5.683515 5.888222 7.455071 7.385819 7.742672 4.772630 8.311919 3.878578 4.804722 6.150248 5.980795 1.103700 7.465833 6.460201 3.581434 7.381029 8.273289 8.542973 9.194660 6.704320 6.213551 7.627832 1.810804 0.000000 6.856624 7.041375 7.468523 10.179237 6.793246 10.611891 2.051106 8.152953 5.625746 3.264196 4.353122 5.801035 7.674926 6.958616 7.424094 8.909528 8.439303 9.035824 5.620023 9.896113 4.384676 4.898350 6.291193 5.466261 1.100880 8.567225 7.665826 4.803704 8.330920 9.232968 9.843698 10.895904 7.055851 5.187852 6.799015 1.813050 1.812768 0.000000 0.4401841 0.0733196 0.0704157 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= 280 280 280 280 280 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 17020 NPrTT= 86467 LenC2= 13025 LenP2D= 39421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.26D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 269 269 269 269 269 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1946.94358321398 -1946.46586784549 0.477715368484 -1947.24030448898 -0.774436643484 -1947.29568084809 -0.055376359119 -1947.44985685600 -0.154176007903 -1947.46008585986 -0.010229003863 -1947.46346553993 -0.003379680068 -1947.46366423658 -0.000198696648 -1947.46375564284 -0.000091406266 -1947.46375972119 -0.000004078343 -1947.46410291327 -0.000343192081 -1947.46410296172 -0.000000048457 -1947.46410332550 -0.000000363780 -1947.46410368353 -0.000000358022 -1947.46410373021 -0.000000046683 -1947.46410373291 -0.000000002698 -1947.46410373336 -0.000000000454 -1947.46410373340 -0.000000000037 -1947.46410373344 -0.000000000044 -1947.46410373 19 1.942747987146e+03 -9.609105950144e+03 3.207858803816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854685. IVT= 277922 IEndB= 277922 NGot= 939524096 MDV= 24246144 LenX= 24246144 LenY= 24160439 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03219845e-01 1.78704260e+00 -5.27885102e-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 16 16 8 8 8 8 8 7 7 7 7 7 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 0.035379320 0.013559497 0.001765132 -0.003001589 0.051375522 -0.053752730 -0.008880625 -0.050159091 -0.022454641 -0.010771753 -0.021323083 0.016361934 -0.006748735 0.000199088 0.060168866 -0.027290161 0.017728922 -0.042233399 0.014300601 0.024853122 -0.007943476 -0.028533435 0.026187922 0.015113217 -0.011503121 -0.000593505 0.014865932 -0.023706940 -0.025723023 0.015044892 0.010219894 -0.002719642 0.015629806 0.019682285 0.017306802 0.006571769 0.007419243 -0.003060985 0.002566264 0.018408744 -0.022662363 0.011606680 0.035940297 -0.003590428 0.007904758 -0.017850875 0.010611810 -0.016651701 -0.020196912 0.000985249 -0.002758007 0.006940633 0.030652589 0.001878514 0.010381079 -0.006331569 -0.049879455 0.016062676 -0.002794179 0.018947451 0.002337504 0.004769904 -0.014670311 -0.025472658 -0.016189981 0.013136455 -0.026061774 -0.017218260 -0.008504082 0.031254506 0.005099545 0.030314185 0.008800393 -0.023820012 -0.007228398 -0.000486837 0.005174764 0.003093109 0.009526174 0.000695481 0.003078053 -0.001650418 -0.000635543 -0.002945181 0.002448018 0.004762929 -0.002402560 -0.001305544 0.005294800 0.006326327 -0.004722834 -0.002170237 -0.003812893 -0.006586576 -0.007432854 -0.006450586 -0.001299158 -0.001157622 -0.001704479 -0.003044022 -0.006037668 0.002213342 -0.000815442 0.001011342 -0.001898005 -0.004520530 -0.006272654 -0.002452243 0.001156342 -0.006234542 0.004239613 0.004192231 0.005857953 -0.003084153 0.060168866 0.017870029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1947.54187403335 -1947.54191769437 -0.000043661015 -1947.54198796875 -0.000070274380 -1947.54198726503 0.000000703722 -1947.54198837048 -0.000001105457 -1947.54198863363 -0.000000263145 -1947.54198869242 -0.000000058789 -1947.54198869522 -0.000000002799 -1947.54198869563 -0.000000000416 -1947.54198869567 -0.000000000039 -1947.54198869568 -0.000000000009 -1947.54198870 11 1.940422134743e+03 -9.382042917135e+03 3.096121297883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854685. IVT= 277922 IEndB= 277922 NGot= 939524096 MDV= 24246144 LenX= 24246144 LenY= 24160439 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -88.121700 -88.098485 -18.820277 -18.819066 -18.775508 -18.770496 -18.749013 -14.063110 -14.061571 -14.035387 -14.034097 -13.996725 -10.052511 -10.023220 -10.018820 -10.003801 -9.988023 -9.981373 -9.970993 -9.966026 -9.957813 -9.955044 -9.947051 -9.944483 -9.929146 -7.723111 -7.699127 -5.744812 -5.740807 -5.734455 -5.722059 -5.718748 -5.707584 -1.028212 -1.002098 -0.982113 -0.962614 -0.947119 -0.920538 -0.905546 -0.861233 -0.841096 -0.810940 -0.777978 -0.746554 -0.732642 -0.685184 -0.676450 -0.654997 -0.636936 -0.619545 -0.592276 -0.569510 -0.567256 -0.557475 -0.543611 -0.520885 -0.502483 -0.497096 -0.474980 -0.469452 -0.458570 -0.453196 -0.436231 -0.434714 -0.425009 -0.420659 -0.416152 -0.413460 -0.406004 -0.404140 -0.396182 -0.393164 -0.389620 -0.376475 -0.373489 -0.364868 -0.359670 -0.355022 -0.347733 -0.345413 -0.339865 -0.334979 -0.325674 -0.314928 -0.291733 -0.290450 -0.280623 -0.254892 -0.250651 -0.248488 -0.244642 -0.229169 -0.224844 -0.222509 -0.218221 -0.215799 -0.211067 -0.183472 -0.103821 -0.099608 -0.054004 -0.042247 -0.024597 -0.020044 -0.006753 -0.001600 0.020033 0.020781 0.029607 0.034365 0.060780 0.069788 0.073610 0.075304 0.081664 0.094042 0.101844 0.106535 0.112463 0.115902 0.121344 0.131722 0.139325 0.141612 0.150583 0.153031 0.161370 0.171665 0.175002 0.182166 0.188455 0.194427 0.206824 0.213641 0.216516 0.229585 0.234310 0.235957 0.240009 0.246325 0.253485 0.255988 0.258631 0.268521 0.270658 0.283711 0.285707 0.290520 0.295987 0.302821 0.305202 0.308132 0.316673 0.317004 0.328037 0.337399 0.341006 0.349218 0.351823 0.357557 0.364535 0.371828 0.385309 0.386145 0.387713 0.396186 0.400722 0.408235 0.420643 0.428415 0.431122 0.436499 0.439288 0.463588 0.468525 0.471773 0.482292 0.489606 0.494855 0.506083 0.522193 0.528896 0.531253 0.535354 0.538104 0.550827 0.559085 0.564518 0.567743 0.584299 0.593967 0.606030 0.616753 0.620214 0.627267 0.630648 0.640011 0.651113 0.661303 0.665529 0.683572 0.710736 0.726406 0.728978 0.739047 0.753545 0.766234 0.769745 0.780268 0.782046 0.788961 0.808803 0.809860 0.818910 0.824181 0.836811 0.848936 0.861846 0.882566 0.889965 0.903417 0.909962 0.923420 0.925000 0.937498 0.962131 0.975973 0.985549 0.999509 0.999955 1.018732 1.033579 1.047268 1.050690 1.065812 1.079971 1.088784 1.106112 1.117370 1.140885 1.160562 1.162131 1.184817 1.222635 1.253620 1.293323 1.298965 1.321273 1.355893 1.435128 1.457527 1.494358 1.560693 1.576040 1.653248 1.695408 1.713044 1.735453 5.082988 5.108828 5.131591 5.145373 5.196553 5.243180 7.379410 7.409475 22.292912 22.318448 22.439424 22.446533 22.498428 22.502010 22.511061 22.548607 22.573665 22.612308 22.620132 22.673762 22.692383 31.442508 31.474478 31.501209 31.525415 31.552331 41.450391 41.492964 41.519111 41.530913 41.553348 191.618452 191.663436 121.095962 121.096264 29.115775 29.117013 29.117156 29.116687 29.117398 22.043882 22.046251 22.046716 22.044121 22.045499 15.957043 15.956364 15.956987 15.956722 15.958036 15.955684 15.956571 15.953258 15.957137 15.955892 15.957782 15.955614 15.953459 18.392188 18.393179 17.454779 17.459581 17.470660 17.454255 17.459291 17.474148 2.502039 2.473773 2.479134 2.467302 2.844686 2.042876 1.875911 2.134602 1.933513 2.068393 1.657940 1.802265 2.170734 1.904906 1.790118 1.789049 1.735139 1.750982 1.862680 1.779579 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-0.566325 -0.493989 -0.174467 0.108483 0.278073 -0.704033 -0.199669 0.229275 0.143577 -0.048711 0.342298 -0.668541 -0.209102 -0.495451 0.324031 0.304946 0.353139 0.271429 0.283591 0.269633 0.390843 0.326987 0.337268 0.329455 0.230689 0.233290 0.229965 0.00000 1.02806223e+00 4.19353812e-01 -1.31863187e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6131 1.0659 -3.3516 4.3815 -114.5454 -159.6802 -152.3480 -14.1852 -3.0422 3.2557 27.6458 -17.4890 -10.1568 -14.1852 -3.0422 3.2557 356.4279 -123.8350 -130.4921 -38.2316 31.7318 -2.1884 -85.2968 -52.6847 -44.7236 50.4427 -12131.0783 -1551.0993 -1938.7102 -874.3092 -947.9381 -945.9728 -206.0812 -800.9056 -228.6241 -2875.3251 -2661.6435 -567.8190 -173.7534 -335.6568 -298.1046 0 -1947.5419887 8.529E-9 9.266E-6 20.5539544,-13.0026255,-7.5513289,-10.5463549,-2.2618342,2.4205641 C01 [X(C13H13N5O5S2)] 1.0280622 0.4193538 -1.3186319 @ -0.000001311 -0.000000552 0.000003578 0.000005221 0.000005177 0.000008299 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0.000003325 -0.000004374 -0.000001913 0.000000914 -0.000002269 -0.000007046 0.000005968 0.000003377 -0.000002511 0.000004738 0.000001329 0.000002124 -0.000004851 -0.000003290 0.000004160 -0.000006806 -0.000001960 0.000005942 -0.000006151 -0.000000957 0.000000326 -0.000002323 -0.000001442 0.000000598 0.000000067 0.000000269 0.000000462 -0.000002640 370.29959999999977 AuxInfo=1/0/N:25,18,17,23,22,16,21,14,19,15,13,20,24,12,11,9,10,8,5,3,4,6,7,1,2/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,17.2,19.1,20.1,22.1/rA:38SSO1OO1O1ONNN2N2NCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s7;;;s1s8;s9s13;s3s8s14;s8;s1;s16s17;s5s9;s4s6s16;s10s19;s11s21;s2s22;s2s11s12;s7;s13;s14;s9;s17;s17;s18;s4;s23;s12;s12;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000050194 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H13N5O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.29959999999977 0 1 AuxInfo=1/0/N:25,18,17,23,22,16,21,14,19,15,13,20,24,12,11,9,10,8,5,3,4,6,7,1,2/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,17.2,19.1,20.1,22.1/rA:38SSO1OO1O1ONNN2N2NCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s7;;;s1s8;s9s13;s3s8s14;s8;s1;s16s17;s5s9;s4s6s16;s10s19;s11s21;s2s22;s2s11s12;s7;s13;s14;s9;s17;s17;s18;s4;s23;s12;s12;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23706.inp" -scrdir="/scratch/" chk=000050194-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 000050194 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 32 32 16 16 16 16 16 14 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000051 0.080250 0.028048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.313984e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2397.9575505043 292 676 292 99 99 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 38 38 38 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 0 370.29959999999977 AuxInfo=1/0/N:25,18,17,23,22,16,21,14,19,15,13,20,24,12,11,9,10,8,5,3,4,6,7,1,2/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,17.2,19.1,20.1,22.1/rA:38SSO1OO1O1ONNN2N2NCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s7;;;s1s8;s9s13;s3s8s14;s8;s1;s16s17;s5s9;s4s6s16;s10s19;s11s21;s2s22;s2s11s12;s7;s13;s14;s9;s17;s17;s18;s4;s23;s12;s12;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.682059 0.000000 4.515141 8.818734 0.000000 5.397834 11.395614 3.067746 0.000000 4.922222 4.538639 4.816204 6.989303 0.000000 5.520945 12.899340 4.596938 2.328431 8.537646 0.000000 5.834566 5.290522 6.339148 9.140251 4.801052 9.919574 0.000000 2.794863 9.316610 2.453449 2.724990 4.913785 3.672413 6.965678 0.000000 3.172086 6.165445 3.264850 5.643622 2.322710 6.803071 3.989128 3.320544 0.000000 4.722500 5.175688 5.138393 7.882668 3.553535 8.791572 1.424295 5.652623 2.571226 0.000000 7.320779 2.690609 7.675662 10.478530 4.393025 11.654363 2.711013 8.278234 4.959828 3.044492 0.000000 9.621551 2.818764 9.984943 12.818358 6.457070 14.042779 4.735341 10.648896 7.329037 5.384352 2.391643 0.000000 1.897732 8.344218 3.370457 4.139881 4.011811 4.979567 6.317934 1.479170 2.616907 4.973165 7.403242 9.735338 0.000000 2.941606 7.187195 2.611896 4.432697 2.808217 5.755172 5.409377 2.134935 1.434724 3.998649 6.297534 8.631019 1.578982 0.000000 3.464697 8.452761 1.236803 3.096304 4.179243 4.503742 6.151980 1.434764 2.570810 4.835571 7.393503 9.747688 2.142049 1.573354 0.000000 3.240114 10.667411 3.302403 2.388316 6.300974 2.441024 7.957803 1.408644 4.589899 6.732932 9.500748 11.885466 2.552567 3.517942 2.633996 0.000000 1.908013 10.535272 5.163636 4.943512 6.558649 4.402381 7.623734 2.993659 4.843396 6.546606 9.223111 11.528945 2.767152 4.210564 4.195950 2.569559 0.000000 2.897393 11.169037 4.494051 3.638155 6.937847 2.901956 8.229663 2.420097 5.157796 7.090216 9.889191 12.255680 2.963001 4.265864 3.723271 1.370793 1.506340 0.000000 4.260383 4.802308 4.333304 6.785657 1.270310 8.116162 3.692523 4.554773 1.387661 2.356203 3.898575 6.188841 3.700161 2.461515 3.750259 5.883996 6.022681 6.447571 0.000000 4.716636 11.725642 3.539428 1.392250 7.326082 1.253386 9.021483 2.511071 5.691740 7.818942 10.594561 12.976462 3.887983 4.569680 3.330483 1.494116 3.910733 2.470992 6.965453 0.000000 5.049727 4.080801 5.318742 8.010519 2.472881 9.184989 2.352178 5.770337 2.451143 1.332645 2.508789 4.883366 4.943224 3.806465 4.916934 7.009011 6.916885 7.462436 1.528172 8.104683 0.000000 6.361639 2.651044 6.603115 9.299661 2.978731 10.589391 2.916744 7.105759 3.804615 2.534712 1.416136 3.595350 6.206746 5.049436 6.233670 8.389409 8.246424 8.849009 2.596221 9.477601 1.470639 0.000000 7.003279 1.792208 7.100484 9.629278 2.786652 11.112594 4.313777 7.524690 4.401263 3.795434 2.374290 3.853796 6.573439 5.394995 6.677132 8.878584 8.834071 9.407027 3.024814 9.937107 2.536216 1.398142 0.000000 8.454784 1.865842 8.761096 11.537676 5.083603 12.819625 3.992198 9.368385 6.057077 4.339903 1.315480 1.374722 8.446263 7.317998 8.475193 10.635819 10.360026 11.046854 4.862177 11.724657 3.641811 2.268674 2.506894 0.000000 5.836710 6.766519 6.423686 9.111770 5.899406 9.590238 1.481270 7.055369 4.566607 2.347821 4.150299 5.979421 6.588925 5.875223 6.334605 7.836562 7.441070 8.001121 4.680931 8.838547 3.593398 4.376944 5.767958 5.392960 0.000000 2.484576 8.579086 4.221268 4.491222 4.236047 5.361012 7.115543 2.175279 3.390100 5.759468 7.926571 10.184062 1.100067 2.303208 2.996224 3.028966 3.011652 3.297132 4.214968 4.291822 5.546865 6.671003 6.848212 8.871395 7.497986 0.000000 3.814626 6.845243 3.138361 4.742903 2.316179 6.352043 5.946826 2.802001 2.061274 4.526462 6.378520 8.608709 2.232124 1.104474 2.248026 4.196180 4.998156 5.020676 2.504176 5.115456 4.012192 5.025777 5.081022 7.252593 6.614426 2.495592 0.000000 3.073950 6.535433 3.374062 5.870949 3.210235 6.765835 3.397744 3.576864 1.026822 2.083233 4.916126 7.306395 3.040202 2.164732 2.857680 4.661244 4.762496 5.112688 2.059048 5.761090 2.515688 3.982494 4.852452 6.129370 3.714822 3.968347 3.006352 0.000000 2.434962 11.077159 5.861632 5.723522 7.328869 4.828469 7.765739 3.912939 5.482331 6.840704 9.566940 11.836458 3.728547 5.057126 5.001886 3.359453 1.104437 2.152877 6.665232 4.561117 7.374879 8.714459 9.422230 10.740983 7.402539 4.061262 5.929855 5.219986 0.000000 2.479304 10.780657 5.909585 5.427741 6.804513 4.953551 8.303195 3.555380 5.389755 7.191941 9.677722 11.931190 3.109012 4.665384 4.844561 3.191447 1.106180 2.163664 6.436452 4.468247 7.412288 8.651452 9.109052 10.742713 8.242824 2.949633 5.273601 5.462971 1.780776 0.000000 3.886009 12.260758 5.283133 3.940808 8.028543 2.535650 9.175024 3.387780 6.227329 8.087483 10.933420 13.300041 4.049256 5.333373 4.656118 2.102821 2.230878 1.096924 7.532861 2.606950 8.520423 9.920219 10.499783 12.107638 8.838516 4.303604 6.068026 6.130939 2.495646 2.702259 0.000000 6.346861 12.212282 3.719063 0.994709 7.856467 2.417818 9.928295 3.708121 6.538753 8.706185 11.298043 13.621920 5.133461 5.364901 3.969841 3.254631 5.793924 4.405471 7.662764 1.964745 8.858969 10.137145 10.463150 12.353248 9.848870 5.471359 5.637921 6.733289 6.506059 6.278846 4.521156 0.000000 6.762288 2.530685 6.730776 9.060992 2.130962 10.655037 5.020984 7.038924 4.173931 4.233778 3.414183 4.907146 6.087914 4.919293 6.240591 8.421547 8.504333 9.008913 2.807454 9.445059 2.901731 2.228298 1.086149 3.579362 6.411730 6.241888 4.417133 4.829307 9.195619 8.702637 10.104531 9.893509 0.000000 9.700829 3.753510 10.136291 13.018330 6.961340 14.119740 4.456176 10.838743 7.535817 5.347098 2.621946 1.017471 9.967339 8.901576 9.941768 12.014726 11.594824 12.335430 6.519899 13.105146 5.096443 3.997635 4.542970 2.058878 5.531144 10.494112 8.998587 7.373605 11.815710 12.059150 13.349922 13.812204 5.624776 0.000000 10.479690 2.947391 10.805302 13.613273 7.077399 14.910031 5.741929 11.465469 8.154687 6.334286 3.300829 1.014874 10.525858 9.408252 10.560820 12.731664 12.387102 13.120777 6.948827 13.818687 5.733273 4.362193 4.348318 2.097655 6.994019 10.914362 9.300951 8.202897 12.725755 12.743528 14.177219 14.414546 5.328881 1.759565 0.000000 5.136420 7.269863 6.424631 8.876946 6.014146 9.149989 2.134882 6.691955 4.476042 2.618068 4.731108 6.626559 6.156610 5.697123 6.182947 7.362069 6.674126 7.356443 4.776618 8.452425 3.882845 4.813636 6.168721 5.987284 1.103805 7.042171 6.528277 3.570349 6.536573 7.460081 8.159724 9.650919 6.727441 6.208558 7.635335 0.000000 5.894783 7.251514 5.788691 8.527213 6.004301 9.030757 2.134694 6.717082 4.481680 2.619463 4.730960 6.624414 6.476499 5.683516 5.888222 7.455071 7.385820 7.742672 4.772631 8.311920 3.878578 4.804722 6.150249 5.980794 1.103699 7.465834 6.460202 3.581435 7.381030 8.273289 8.542973 9.194660 6.704320 6.213550 7.627831 1.810804 0.000000 6.856624 7.041375 7.468523 10.179237 6.793246 10.611890 2.051106 8.152953 5.625746 3.264196 4.353122 5.801035 7.674926 6.958616 7.424094 8.909528 8.439303 9.035824 5.620023 9.896113 4.384676 4.898350 6.291193 5.466261 1.100880 8.567225 7.665827 4.803704 8.330920 9.232969 9.843698 10.895904 7.055852 5.187852 6.799015 1.813051 1.812768 0.000000 C13H13N5O5S2 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 0 370.29959999999977 AuxInfo=1/0/N:25,18,17,23,22,16,21,14,19,15,13,20,24,12,11,9,10,8,5,3,4,6,7,1,2/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,17.2,19.1,20.1,22.1/rA:38SSO1OO1O1ONNN2N2NCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s7;;;s1s8;s9s13;s3s8s14;s8;s1;s16s17;s5s9;s4s6s16;s10s19;s11s21;s2s22;s2s11s12;s7;s13;s14;s9;s17;s17;s18;s4;s23;s12;s12;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4401841 0.0733196 0.0704158 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= 17020 NPrTT= 86467 LenC2= 13025 LenP2D= 39421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.26D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 269 269 269 269 269 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1947.02766615233 -1946.38241103566 0.645255116671 -1947.31588846036 -0.933477424698 -1947.40073954750 -0.084851087140 -1947.52031353085 -0.119573983353 -1947.53187661873 -0.011563087883 -1947.54112042766 -0.009243808923 -1947.54161456796 -0.000494140300 -1947.54177553300 -0.000160965043 -1947.54178473873 -0.000009205727 -1947.54198274315 -0.000198004420 -1947.54198149823 0.000001244917 -1947.54198362147 -0.000002123244 -1947.54198388206 -0.000000260590 -1947.54198400294 -0.000000120874 -1947.54198402392 -0.000000020986 -1947.54198402547 -0.000000001548 -1947.54198402601 -0.000000000544 -1947.54198402596 0.000000000053 -1947.54198403 19 1.940422244294e+03 -9.382043248914e+03 3.096121470090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855161. IVT= 278398 IEndB= 278398 NGot= 939524096 MDV= 24245668 LenX= 24245668 LenY= 24159963 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= 42778 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927588379. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 7.47D+02 1.51D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 4.58D+02 3.23D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.84D+00 1.73D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.85D-03 3.46D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 106 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 5.20D-07 5.84D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 29 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 6.08D-11 7.45D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 7.90D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 594 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.236 -26.029 231.963 6.035 -5.021 166.626 538.793 -100.874 590.024 14.193 -45.215 345.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4079.700S 2017-05-16T23:02:05.000+02:00 -88.12170 -88.09849 -18.82028 -18.81907 -18.77551 -18.77048 -18.74901 -14.06311 -14.06157 -14.03539 -14.03410 -13.99674 -10.05251 -10.02321 -10.01882 -10.00381 -9.98802 -9.98137 -9.97099 -9.96602 -9.95780 -9.95504 -9.94705 -9.94448 -9.92914 -7.72311 -7.69913 -5.74481 -5.74081 -5.73446 -5.72206 -5.71875 -5.70759 -1.02821 -1.00210 -0.98210 -0.96261 -0.94712 -0.92053 -0.90555 -0.86123 -0.84110 -0.81094 -0.77797 -0.74655 -0.73264 -0.68518 -0.67645 -0.65499 -0.63694 -0.61954 -0.59227 -0.56951 -0.56725 -0.55748 -0.54361 -0.52088 -0.50248 -0.49710 -0.47498 -0.46945 -0.45857 -0.45319 -0.43623 -0.43471 -0.42501 -0.42066 -0.41615 -0.41346 -0.40600 -0.40414 -0.39618 -0.39316 -0.38962 -0.37648 -0.37349 -0.36487 -0.35967 -0.35502 -0.34773 -0.34541 -0.33986 -0.33498 -0.32567 -0.31492 -0.29173 -0.29045 -0.28062 -0.25489 -0.25065 -0.24849 -0.24464 -0.22917 -0.22485 -0.22251 -0.21822 -0.21580 -0.21108 -0.18347 -0.10382 -0.09961 -0.05399 -0.04225 -0.02459 -0.02004 -0.00675 -0.00160 0.02004 0.02078 0.02961 0.03437 0.06080 0.06981 0.07361 0.07531 0.08168 0.09405 0.10185 0.10653 0.11246 0.11590 0.12134 0.13173 0.13933 0.14161 0.15059 0.15303 0.16138 0.17167 0.17499 0.18220 0.18847 0.19443 0.20684 0.21364 0.21652 0.22957 0.23428 0.23595 0.24003 0.24633 0.25349 0.25597 0.25863 0.26855 0.27068 0.28372 0.28573 0.29055 0.29598 0.30282 0.30521 0.30816 0.31669 0.31703 0.32807 0.33743 0.34102 0.34924 0.35182 0.35759 0.36455 0.37184 0.38529 0.38620 0.38772 0.39616 0.40071 0.40827 0.42064 0.42842 0.43110 0.43651 0.43930 0.46356 0.46855 0.47177 0.48231 0.48959 0.49489 0.50608 0.52220 0.52887 0.53124 0.53534 0.53811 0.55079 0.55910 0.56453 0.56776 0.58429 0.59395 0.60603 0.61675 0.62020 0.62728 0.63066 0.63999 0.65114 0.66129 0.66555 0.68356 0.71074 0.72640 0.72901 0.73903 0.75355 0.76626 0.76978 0.78028 0.78207 0.78899 0.80882 0.80985 0.81897 0.82419 0.83685 0.84896 0.86185 0.88256 0.88997 0.90342 0.90997 0.92342 0.92503 0.93749 0.96216 0.97599 0.98557 0.99956 0.99998 1.01874 1.03357 1.04726 1.05067 1.06579 1.07998 1.08878 1.10611 1.11737 1.14092 1.16058 1.16213 1.18481 1.22263 1.25363 1.29333 1.29898 1.32127 1.35590 1.43516 1.45755 1.49434 1.56069 1.57608 1.65325 1.69539 1.71305 1.73545 5.08299 5.10882 5.13159 5.14538 5.19656 5.24319 7.37941 7.40948 22.29291 22.31845 22.43943 22.44653 22.49843 22.50201 22.51106 22.54861 22.57367 22.61231 22.62013 22.67376 22.69238 31.44251 31.47448 31.50121 31.52542 31.55232 41.45039 41.49297 41.51912 41.53091 41.55336 191.61845 191.66344 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 S S O O O O O N N N N N 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 0.204491 0.237914 -0.146523 -0.404321 -0.293663 -0.235519 -0.201443 -0.155585 -0.368167 -0.061373 -0.002695 -0.566358 -0.494174 -0.174173 0.108482 0.277937 -0.704114 -0.199537 0.229582 0.143622 -0.048909 0.342347 -0.668546 -0.209089 -0.495462 0.324042 0.304929 0.353167 0.271424 0.283582 0.269609 0.390832 0.327008 0.337278 0.329451 0.230681 0.233299 0.229975 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 S S O O O O O N N N N N C C C C C C C C C C C C C 0.204491 0.237914 -0.146523 -0.013489 -0.293663 -0.235519 -0.201443 -0.155585 -0.015000 -0.061373 -0.002695 0.100371 -0.170132 0.130756 0.108482 0.277937 -0.149107 0.070072 0.229582 0.143622 -0.048909 0.342347 -0.341538 -0.209089 0.198492 0.00000 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