Gaussian 09 GINC-KIMIK2019 CBGUSER 000288721 EM64L-G09RevD.01 14-Apr-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 268.14149999999984 0 1 AuxInfo=1/0/N:18,16,14,20,17,13,12,11,15,19,10,9,7,6,8,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,19.1/rA:34OOOOO1NN2NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6;s15;s16s17;s5s8s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4053.inp" -scrdir="/scratch/" chk=000288721.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288721 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 10 13 11 28 12 29 14 31 19 10 15 16 15 20 9 19 20 33 34 11 21 12 22 13 23 14 24 25 26 17 18 27 18 19 30 32 1.4301 1.4581 1.429 0.9831 1.4136 0.9955 1.428 0.9826 1.2106 1.4787 1.394 1.4284 1.4002 1.3295 1.4224 1.4783 1.4031 1.0322 1.0322 1.5517 1.1212 1.5544 1.1107 1.5485 1.1134 1.5337 1.1143 1.1107 1.1033 1.4246 1.3809 1.0757 1.4335 1.4322 1.0755 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 14 10 10 15 15 9 9 19 8 8 33 1 1 1 6 6 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 25 6 6 7 6 6 18 15 15 18 16 16 17 5 5 8 7 7 8 1 2 3 4 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 28 29 31 15 16 16 20 19 20 20 33 34 34 6 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 14 24 14 24 24 13 25 26 25 26 26 7 17 17 18 27 27 18 19 19 17 30 30 8 17 17 8 32 32 110.9949 110.1974 110.9346 110.5505 128.7213 123.4813 107.4399 115.8656 121.0748 115.106 123.8192 108.8964 108.8612 105.7681 108.022 107.7679 105.1462 112.8562 109.7727 112.8513 103.8208 110.6766 110.1074 105.4113 114.4139 112.0406 111.7854 111.7185 103.3659 105.2051 111.322 113.6452 106.4543 104.7528 107.2644 114.8978 111.6603 111.1682 109.657 103.5691 110.2369 110.7787 113.0407 109.143 127.4273 108.2375 124.318 109.3942 120.9254 129.6802 107.5155 121.3503 131.1327 107.3909 127.6828 124.9263 115.9607 132.7878 111.2513 123.3893 119.0477 117.563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 28 28 28 29 29 29 31 31 31 15 15 15 16 16 16 10 10 16 16 10 10 15 15 20 20 15 15 19 19 20 20 9 9 20 20 9 9 19 19 1 1 1 6 6 6 21 21 21 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 23 23 23 1 1 1 12 12 12 24 24 24 6 6 7 7 6 6 27 27 15 15 19 19 15 15 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 20 20 9 9 9 9 19 19 19 19 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 6 11 21 12 14 24 10 12 22 11 13 23 13 25 26 1 11 21 1 11 21 7 17 7 17 18 27 18 27 6 17 8 32 33 34 33 34 5 17 5 17 7 32 7 32 2 12 22 2 12 22 2 12 22 3 13 23 3 13 23 3 13 23 1 14 24 1 14 24 1 14 24 4 25 26 4 25 26 4 25 26 18 19 18 19 17 30 17 30 16 30 16 30 5 8 5 8 105.1346 -17.0856 -137.6967 21.6652 143.7868 -97.9921 -167.9535 79.3806 -45.0423 -60.0431 57.5526 -179.8739 61.9022 -179.8203 -63.1719 -72.2994 46.7385 173.5628 99.9482 -141.0139 -14.1897 -6.7626 174.7053 -179.9899 1.478 -175.1165 5.0353 -1.45 178.7018 -179.2415 -0.9296 0.4114 -179.6198 -58.9073 55.9564 121.1252 -124.0111 -0.444 179.694 179.5205 -0.3414 -179.816 0.2148 0.2175 -179.7517 -111.0058 5.4173 128.9636 129.809 -113.7679 9.7784 4.6383 121.0614 -115.3923 -119.7966 118.7643 -4.757 128.5562 7.1171 -116.4041 3.5164 -117.9227 118.556 -138.5188 106.0257 -21.7583 -17.036 -132.4916 99.7245 104.9916 -10.464 -138.2479 156.5461 42.8425 -80.0132 -87.0216 159.2748 36.4192 41.0102 -72.6934 164.4509 -0.9871 179.4038 -179.5758 0.8152 0.8287 -179.1674 -179.3405 0.6634 0.0876 -179.9161 179.6444 -0.3594 -179.9784 -0.1475 0.5166 -179.6526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9801 LenP2D= 31974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.11D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00328 0.00449 0.00608 0.00976 0.01002 0.01074 0.01107 0.01194 0.01240 0.01567 0.01681 0.01698 0.01834 0.01861 0.01979 0.02061 0.02093 0.02999 0.03700 0.03820 0.04287 0.04449 0.04847 0.05028 0.05337 0.05524 0.05722 0.05864 0.06096 0.06260 0.06590 0.06994 0.07661 0.08804 0.11189 0.11528 0.12907 0.14134 0.15548 0.15962 0.15986 0.16003 0.16022 0.16028 0.16323 0.16781 0.19265 0.20055 0.21283 0.21810 0.22639 0.23079 0.23575 0.24257 0.24911 0.24965 0.25159 0.25363 0.25725 0.27563 0.27977 0.29064 0.31385 0.32204 0.32214 0.32440 0.32541 0.32753 0.33002 0.33319 0.33960 0.35471 0.35965 0.36502 0.36538 0.37823 0.38318 0.39678 0.40655 0.41160 0.41687 0.42172 0.42364 0.42450 0.43213 0.43947 0.44160 0.45468 0.47613 0.50655 0.50830 0.51581 0.57861 0.92263 1.09308 RFO step: Lambda=-8.25714281D-07. 1 2 3 0.00206037 0.00000335 0.00000000 0.00000541 0.00000497 0.00000497 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 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 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 2.76471 2.80689 2.77191 1.87158 2.74559 1.92418 2.77744 1.87839 2.38566 2.80523 2.64218 2.66555 2.62429 2.51945 2.70354 2.77514 2.61238 1.94978 1.94945 2.92087 2.07981 2.96098 2.09129 2.95333 2.08835 2.89220 2.09640 2.08241 2.09745 2.69413 2.63029 2.05660 2.71179 2.73444 2.05452 2.06354 1.86653 1.90303 1.81726 1.90872 2.27360 2.12532 1.88176 2.00890 2.07846 2.03624 2.16849 1.90344 1.89963 1.91142 1.96150 1.85388 1.86051 1.98949 1.86658 1.92850 1.82682 1.97588 1.93078 1.83144 1.97061 1.92519 1.99396 1.95927 1.85454 1.83135 1.89973 1.92521 1.84301 1.92212 1.91365 1.98232 1.90348 1.89818 1.90859 1.84559 1.94622 1.93898 1.92293 1.90049 2.21863 1.88085 2.18369 1.91927 2.09220 2.27170 1.88434 2.10077 2.29805 1.85841 2.21688 2.20789 2.08167 2.26279 1.93872 2.16577 2.10784 2.00958 1.58645 -0.60030 -2.65723 0.55994 2.70668 -1.48847 3.07817 1.09358 -1.07745 -0.94240 1.14003 -3.03723 0.70359 2.79265 -1.42742 -1.43392 0.67663 2.81338 1.62181 -2.55082 -0.41407 -0.06701 3.08062 -3.13195 0.01567 -3.08776 0.04870 -0.01495 3.12151 -3.13590 -0.00133 -0.00235 -3.14151 -1.09422 0.99021 2.04761 -2.15114 -0.00664 3.13440 3.13469 -0.00746 -3.13458 0.00470 0.00727 -3.13664 -1.69143 0.39310 2.49051 2.42226 -1.77640 0.32101 0.31983 2.40436 -1.78142 -2.20212 1.92790 -0.13277 2.09925 -0.05391 -2.11458 -0.02807 -2.18123 2.04129 -2.47145 1.70381 -0.41620 -0.29618 -2.40411 1.75906 1.74713 -0.36079 -2.48080 2.99124 0.96065 -1.14702 -1.22913 3.02346 0.91580 0.89384 -1.13675 3.03877 -0.01089 3.13601 3.13658 0.00029 0.00801 -3.13336 -3.12776 0.01405 0.00179 -3.14003 3.13725 -0.00456 -3.13845 0.00377 0.00989 -3.13107 -0.00003 0.00002 0.00024 -0.00001 -0.00040 0.00026 0.00001 -0.00003 -0.00003 0.00002 -0.00014 0.00006 0.00003 -0.00006 0.00000 -0.00004 0.00002 0.00004 0.00003 -0.00007 -0.00002 0.00002 -0.00004 0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00006 -0.00012 0.00003 -0.00002 -0.00002 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00010 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00004 -0.00002 0.00003 0.00002 -0.00006 0.00000 0.00006 -0.00005 0.00003 0.00007 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00005 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00006 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00001 0.00004 0.00001 -0.00004 0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00005 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00012 0.00019 0.00029 -0.00001 -0.00030 0.00069 -0.00003 -0.00005 0.00005 -0.00001 -0.00018 0.00017 -0.00018 -0.00008 -0.00005 -0.00032 0.00006 0.00003 0.00003 -0.00005 -0.00011 0.00021 -0.00004 0.00019 -0.00004 0.00008 -0.00006 -0.00006 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00014 0.00002 -0.00004 0.00007 -0.00013 0.00015 -0.00019 0.00051 -0.00043 -0.00009 0.00031 0.00008 -0.00002 -0.00006 0.00002 0.00004 -0.00006 0.00003 -0.00009 -0.00008 0.00003 0.00005 0.00005 -0.00047 -0.00025 0.00013 0.00014 0.00050 -0.00005 -0.00016 0.00028 0.00013 -0.00023 -0.00025 0.00023 0.00020 -0.00047 -0.00017 -0.00005 0.00000 0.00046 0.00018 -0.00047 0.00015 0.00029 -0.00032 0.00018 0.00005 0.00014 -0.00018 0.00000 0.00005 -0.00006 -0.00003 -0.00008 0.00012 -0.00002 -0.00002 0.00004 0.00006 -0.00023 0.00017 -0.00015 0.00004 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0.00053 0.00003 0.00001 -0.00027 0.00071 -0.00042 -0.00033 0.00030 0.00009 -0.00006 -0.00010 0.00002 -0.00040 0.00043 0.00018 0.00025 -0.00023 0.00007 -0.00036 0.00012 0.00020 0.00009 -0.00028 -0.00012 -0.00002 0.00014 -0.00005 0.00003 0.00002 0.00005 0.00001 -0.00006 0.00008 -0.00022 0.00013 -0.00007 0.00011 -0.00004 -0.00154 -0.00084 -0.00130 0.00101 0.00105 0.00147 0.00511 0.00523 0.00556 0.00181 0.00106 0.00173 -0.00432 -0.00400 -0.00384 -0.00254 -0.00311 -0.00278 -0.00191 -0.00249 -0.00216 0.00086 0.00026 0.00033 -0.00027 -0.00031 -0.00048 0.00022 0.00004 -0.00011 0.00058 0.00009 -0.00019 0.00120 0.00093 0.00085 0.00059 -0.00042 0.00057 -0.00005 0.00094 -0.00054 -0.00028 -0.00090 -0.00064 0.00088 0.00045 0.00087 0.00154 0.00111 0.00153 0.00128 0.00086 0.00128 -0.00076 -0.00013 -0.00009 -0.00044 0.00019 0.00023 -0.00117 -0.00054 -0.00050 -0.00031 -0.00030 -0.00057 -0.00074 -0.00074 -0.00101 -0.00122 -0.00121 -0.00148 0.00091 0.00045 0.00050 0.00099 0.00054 0.00059 0.00080 0.00035 0.00040 0.00023 0.00013 -0.00036 -0.00045 -0.00007 0.00003 0.00012 0.00022 -0.00009 -0.00020 0.00002 -0.00008 0.00083 -0.00029 0.00071 -0.00042 2.76467 2.80701 2.77256 1.87156 2.74475 1.92509 2.77758 1.87840 2.38562 2.80536 2.64187 2.66581 2.62430 2.51929 2.70350 2.77483 2.61248 1.94987 1.94952 2.92068 2.07973 2.96119 2.09115 2.95353 2.08829 2.89204 2.09649 2.08240 2.09745 2.69412 2.63026 2.05658 2.71183 2.73455 2.05454 2.06353 1.86612 1.90269 1.81694 1.90896 2.27408 2.12483 1.88180 2.00918 2.07857 2.03620 2.16841 1.90338 1.89967 1.91121 1.96120 1.85383 1.86074 1.98911 1.86679 1.92883 1.82662 1.97553 1.93065 1.83158 1.97114 1.92522 1.99397 1.95900 1.85524 1.83092 1.89940 1.92551 1.84310 1.92206 1.91355 1.98234 1.90309 1.89860 1.90877 1.84584 1.94599 1.93905 1.92257 1.90061 2.21883 1.88094 2.18341 1.91915 2.09218 2.27184 1.88429 2.10080 2.29808 1.85846 2.21689 2.20784 2.08176 2.26258 1.93885 2.16570 2.10795 2.00953 1.58491 -0.60114 -2.65853 0.56094 2.70772 -1.48700 3.08328 1.09881 -1.07189 -0.94059 1.14109 -3.03551 0.69927 2.78865 -1.43125 -1.43646 0.67352 2.81060 1.61990 -2.55331 -0.41623 -0.06615 3.08088 -3.13162 0.01541 -3.08807 0.04822 -0.01473 3.12156 -3.13601 -0.00075 -0.00226 3.14149 -1.09303 0.99114 2.04847 -2.15055 -0.00706 3.13497 3.13464 -0.00651 -3.13512 0.00442 0.00637 -3.13728 -1.69055 0.39355 2.49138 2.42380 -1.77528 0.32255 0.32111 2.40522 -1.78014 -2.20289 1.92777 -0.13287 2.09882 -0.05372 -2.11435 -0.02924 -2.18177 2.04078 -2.47175 1.70351 -0.41677 -0.29693 -2.40485 1.75806 1.74591 -0.36201 -2.48229 2.99214 0.96110 -1.14652 -1.22814 3.02400 0.91638 0.89464 -1.13640 3.03916 -0.01066 3.13614 3.13623 -0.00016 0.00793 -3.13334 -3.12764 0.01428 0.00169 -3.14022 3.13727 -0.00464 -3.13762 0.00347 0.01060 -3.13149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000397 0.000047 0.007875 0.002060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.157968e-06 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 10 13 11 28 12 29 14 31 19 10 15 16 15 20 9 19 20 33 34 11 21 12 22 13 23 14 24 25 26 17 18 27 18 19 30 32 1.463 1.4853 1.4668 0.9904 1.4529 1.0182 1.4698 0.994 1.2624 1.4845 1.3982 1.4105 1.3887 1.3332 1.4307 1.4685 1.3824 1.0318 1.0316 1.5457 1.1006 1.5669 1.1067 1.5628 1.1051 1.5305 1.1094 1.102 1.1099 1.4257 1.3919 1.0883 1.435 1.447 1.0872 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 11 12 14 10 10 15 15 9 9 19 8 8 33 1 1 1 6 6 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 25 6 6 7 6 6 18 15 15 18 16 16 17 5 5 8 7 7 8 1 2 3 4 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 28 29 31 15 16 16 20 19 20 20 33 34 34 6 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 14 24 14 24 24 13 25 26 25 26 26 7 17 17 18 27 27 18 19 19 17 30 30 8 17 17 8 32 32 106.9441 109.0357 104.1212 109.3617 130.2674 121.7717 107.8171 115.1017 119.0867 116.6677 124.2456 109.0593 108.8409 109.5162 112.3857 106.2193 106.5995 113.9892 106.9471 110.495 104.6693 113.2097 110.6253 104.9337 112.9079 110.3052 114.2455 112.2578 106.2573 104.9283 108.8467 110.3065 105.5965 110.1294 109.6438 113.5785 109.0616 108.7577 109.3539 105.7445 111.5105 111.0953 110.1759 108.8902 127.1182 107.7647 125.1162 109.9662 119.8744 130.1586 107.965 120.3654 131.6687 106.4791 127.018 126.5029 119.2712 129.6485 111.0804 124.0895 120.7701 115.1403 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 13 13 13 10 10 10 28 28 28 29 29 29 31 31 31 15 15 15 16 16 16 10 10 16 16 10 10 15 15 20 20 15 15 19 19 20 20 9 9 20 20 9 9 19 19 1 1 1 6 6 6 21 21 21 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 23 23 23 1 1 1 12 12 12 24 24 24 6 6 7 7 6 6 27 27 15 15 19 19 15 15 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 20 20 9 9 9 9 19 19 19 19 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 6 11 21 12 14 24 10 12 22 11 13 23 13 25 26 1 11 21 1 11 21 7 17 7 17 18 27 18 27 6 17 8 32 33 34 33 34 5 17 5 17 7 32 7 32 2 12 22 2 12 22 2 12 22 3 13 23 3 13 23 3 13 23 1 14 24 1 14 24 1 14 24 4 25 26 4 25 26 4 25 26 18 19 18 19 17 30 17 30 16 30 16 30 5 8 5 90.8969 -34.3946 -152.248 32.0819 155.0811 -85.2833 176.3662 62.6573 -61.7332 -53.9955 65.3189 -174.0206 40.3128 160.0072 -81.7849 -82.1577 38.7679 161.195 92.9231 -146.1514 -23.7242 -3.8391 176.5064 -179.4475 0.8981 -176.9155 2.7904 -0.8564 178.8495 -179.6737 -0.0759 -0.1348 180.005 -62.6945 56.7347 117.3196 -123.2512 -0.3802 179.5881 179.6046 -0.4272 -179.5982 0.2691 0.4167 -179.716 -96.9118 22.5231 142.6958 138.7851 -101.78 18.3927 18.3248 137.7596 -102.0676 -126.1724 110.4604 -7.6073 120.2784 -3.0887 -121.1565 -1.608 -124.9751 116.9571 -141.6035 97.6212 -23.8464 -16.9701 -137.7454 100.7869 100.1034 -20.6719 -142.1396 171.3853 55.0411 -65.7193 -70.4241 173.2317 52.4713 51.2131 -65.1311 174.1085 -0.6238 179.68 179.713 0.0169 0.4587 -179.5285 -179.2076 0.8052 0.1024 -179.9103 179.7514 -0.2612 -179.8202 0.2158 0.5668 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 268.14149999999984 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13235 0.85934 0.94413 0.90632 1.25571 1.05288 1.12659 0.40502 0.21601 0.34138 1.13229 0.85949 0.94210 0.91039 1.23109 1.16971 1.06193 0.43895 0.43061 0.26991 1.13224 0.85956 0.93742 0.89799 1.09670 1.10220 1.27735 0.29642 0.34799 0.49512 1.13229 0.85954 0.94445 0.88987 1.33706 1.00997 1.11436 0.52410 0.25922 0.35187 1.13242 0.85926 0.96977 0.83392 1.07123 1.28640 1.06078 0.20010 0.43745 0.36935 1.15924 0.83093 0.83108 0.71135 0.98301 0.97946 1.11210 0.07319 0.08735 0.38510 1.15961 0.83043 0.86867 0.75266 1.11284 0.92158 0.93042 0.26267 -0.04008 0.31641 1.15935 0.83092 0.83947 0.70475 0.95060 0.94933 1.12825 0.08384 0.15183 0.40612 1.15951 0.83087 0.86074 0.80657 0.97562 1.02594 1.01124 0.22449 0.36704 0.23635 1.17448 0.81396 0.75555 0.58728 0.75878 0.95655 0.81310 0.06306 0.14705 0.06304 1.17442 0.81399 0.74724 0.58647 0.86038 0.82669 0.87757 0.04401 0.05876 0.17681 1.17443 0.81403 0.74821 0.54652 0.92526 0.77329 0.86707 0.22674 0.05881 0.06903 1.17447 0.81390 0.75430 0.54675 0.89643 0.76544 0.89198 0.04118 0.09149 0.03499 1.17438 0.81415 0.74717 0.63952 0.90223 0.73609 0.96311 0.15081 0.06013 0.23317 1.17427 0.81404 0.75808 0.31362 0.88987 0.83839 0.85747 0.05219 -0.01681 0.19091 1.17438 0.81421 0.76393 0.44817 0.88980 0.87795 0.82433 0.02755 0.12380 0.22466 1.17420 0.81396 0.74565 0.44281 0.88981 0.91323 0.86246 -0.10663 -0.05774 0.22223 1.17429 0.81410 0.74543 0.56496 0.93562 0.89579 0.81719 0.10540 0.09700 0.23146 1.17446 0.81384 0.78903 0.18046 0.90512 0.84450 0.77852 0.09812 0.11512 0.15505 1.17448 0.81423 0.78416 0.43478 0.81205 0.95028 0.78234 0.11810 0.11676 0.17810 0.50365 0.23406 0.51111 0.21446 0.51190 0.21953 0.50889 0.23288 0.51095 0.25018 0.51743 0.28403 0.51641 0.21559 0.48898 0.15777 0.47026 0.15907 0.51446 0.20780 0.49156 0.15904 0.50268 0.22822 0.49611 0.18879 0.49596 0.18901 -0.5531 0.4028 -3.0652 3.1406 -123.8591 -112.7209 -118.2845 11.2337 -6.6080 2.3294 -5.5710 5.5673 0.0036 11.2337 -6.6080 2.3294 12.2518 42.3918 -53.4208 -51.2199 -21.1975 -59.7946 -20.2621 24.2494 5.2717 10.6630 -5134.6445 -1603.9155 -713.5671 170.2166 -77.1933 -112.9948 47.1916 -110.8586 -22.3307 -1068.6930 -995.2173 -449.1006 57.7107 -62.1093 76.6799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.14149999999984 AuxInfo=1/0/N:18,16,14,20,17,13,12,11,15,19,10,9,7,6,8,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,19.1/rA:34OOOOO1NN2NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6;s15;s16s17;s5s8s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.142607 0.000000 3.630826 3.632746 0.000000 3.753212 5.315728 3.334855 0.000000 6.808795 8.051847 6.969164 8.700510 0.000000 2.449137 3.619677 4.011138 5.548245 4.734434 0.000000 3.740303 4.567474 2.763410 5.032829 4.213770 2.495374 0.000000 5.806504 6.826123 4.956795 6.965964 2.358665 4.084735 2.398881 0.000000 7.152945 8.123645 5.923363 7.886285 2.785287 5.514886 3.655059 1.430653 0.000000 1.463020 2.385150 3.541669 4.799939 6.186720 1.484463 3.196689 5.263167 6.665225 0.000000 2.406809 1.466830 2.536878 4.568708 6.793492 2.541336 3.125617 5.435145 6.731722 1.545658 0.000000 2.428361 2.533427 1.452904 3.102819 7.245026 3.389323 3.174072 5.559605 6.730493 2.468281 1.566882 0.000000 1.485344 3.465701 2.504697 2.448167 6.984785 3.165703 3.345679 5.534728 6.744584 2.369244 2.481779 1.562833 0.000000 2.472510 4.378347 3.421043 1.469759 8.319218 4.612589 4.761195 6.848019 7.963467 3.690159 3.748752 2.588120 1.530485 0.000000 3.354025 4.468647 3.748729 5.628181 3.699932 1.398181 1.388715 2.699544 4.126584 2.615650 3.143706 3.651616 3.534255 5.017205 0.000000 3.344554 4.612862 5.419210 6.717352 4.493175 1.410550 3.622267 4.579007 5.968193 2.529489 3.794645 4.749334 4.351517 5.676321 2.269684 0.000000 4.455089 5.698754 5.121934 6.847418 2.453316 2.281191 2.497769 2.403964 3.737431 3.741026 4.475911 5.070489 4.809818 6.229371 1.425675 2.264911 0.000000 4.448767 5.767125 5.991597 7.438243 3.208137 2.295174 3.656304 3.813754 5.085685 3.703608 4.782592 5.613199 5.213865 6.573019 2.313843 1.391889 1.435020 0.000000 5.686016 6.880624 5.718282 7.539616 1.262435 3.651325 2.958134 1.468542 2.499218 5.054527 5.579831 5.988605 5.786879 7.155916 2.492401 3.691837 1.447002 2.629463 0.000000 4.995806 5.831275 3.604216 5.820706 3.638194 3.636176 1.333235 1.382414 2.394396 4.510485 4.409643 4.341091 4.490547 5.788197 2.297160 4.527258 2.774715 4.171523 2.520429 0.000000 2.066813 2.366497 4.515187 5.627857 6.760848 2.089828 4.188454 6.113549 7.534927 1.100588 2.188966 3.334232 3.266386 4.380698 3.422233 2.593644 4.322154 3.940198 5.720455 5.475328 0.000000 3.313499 2.126008 2.563860 5.257612 6.277563 2.628857 2.695038 4.847952 6.084898 2.223826 1.106663 2.209819 3.270085 4.633461 2.859253 3.864820 4.127184 4.616511 5.079163 3.845693 2.849443 0.000000 3.023821 2.525058 2.056983 3.057670 8.346353 4.354375 4.251688 6.630238 7.760655 3.214501 2.189773 1.105107 2.205099 2.620603 4.736781 5.660964 6.153545 6.624166 7.089221 5.374691 3.860660 2.912325 0.000000 2.131860 4.297941 2.540925 2.615094 6.209878 3.102590 2.743186 4.697651 5.838715 2.833629 3.067419 2.192163 1.109368 2.159869 3.069253 4.258866 4.243124 4.849257 5.037388 3.708664 3.851959 3.572824 3.036356 0.000000 2.702595 5.160140 4.366234 2.062397 8.407804 4.890339 5.264035 7.150300 8.261184 4.111732 4.520874 3.542224 2.184205 1.101966 5.341277 5.752751 6.392370 6.610384 7.324463 6.237917 4.714045 5.420344 3.681621 2.543231 0.000000 2.777315 4.046855 3.835906 2.142065 9.142379 5.072060 5.470954 7.690373 8.851989 3.892746 3.800599 2.786158 2.178556 1.109924 5.669181 6.113451 6.930948 7.160004 7.957542 6.588848 4.375134 4.792457 2.413674 3.085299 1.799508 0.000000 3.471216 4.648549 6.067567 7.110328 5.455335 2.168716 4.593132 5.667130 7.053453 2.753238 4.135913 5.183583 4.731946 5.913242 3.292536 1.088304 3.335912 2.252901 4.742409 5.578664 2.386212 4.383790 5.962173 4.838300 5.915921 6.202249 0.000000 3.939208 0.990395 3.593975 5.487026 8.628146 4.419092 4.955898 7.224474 8.439849 3.265666 2.019930 2.739925 3.966088 4.754101 5.084514 5.489932 6.360946 6.566147 7.436516 6.136436 3.350456 2.404546 2.465032 4.785927 5.656659 4.347191 5.593307 0.000000 3.617251 3.949817 1.018234 3.860175 5.965653 3.441642 1.779196 3.941006 4.943963 3.355942 2.618296 1.967129 2.670862 3.853582 2.904249 4.812387 4.215567 5.204829 4.720704 2.596772 4.398356 2.397259 2.868344 2.367848 4.643356 4.436256 5.590203 4.070284 0.000000 5.398218 6.734109 7.072655 8.431157 3.202760 3.347272 4.666696 4.429305 5.543534 4.699196 5.827699 6.691544 6.236226 7.544704 3.366186 2.222960 2.257757 1.087206 3.050791 5.024518 4.800475 5.651070 7.692247 5.853482 7.495264 8.133137 2.748578 7.551959 6.268395 0.000000 3.936856 4.991020 2.560195 0.994002 8.510771 5.443981 4.617731 6.606387 7.482250 4.720297 4.199981 2.642514 2.493870 2.029021 5.399741 6.725059 6.688885 7.405652 7.313537 5.361833 5.612300 4.748938 2.578479 2.633179 2.876922 2.556691 7.202490 5.027432 3.207913 8.441816 0.000000 5.651937 6.309234 3.555759 5.819849 4.452946 4.582149 2.111768 2.094308 2.505264 5.266011 4.918022 4.599857 4.894930 6.046901 3.313165 5.573414 3.863924 5.263433 3.463295 1.091980 6.277196 4.329383 5.528288 4.105901 6.577433 6.850652 6.605388 6.467197 2.663396 6.108356 5.246870 0.000000 7.465594 8.774482 6.513544 8.097406 2.779215 5.939616 4.235990 2.018757 1.031780 7.128051 7.349693 7.263332 7.072774 8.199731 4.588948 6.280158 4.056950 5.313672 2.758173 3.047241 8.000706 6.809423 8.306440 6.086772 8.372901 9.156341 7.345403 9.151937 5.544555 5.663665 7.794438 3.185944 0.000000 7.802685 8.535603 6.599735 8.783473 2.696680 5.942226 4.265074 2.015988 1.031602 7.159759 7.209597 7.382126 7.500520 8.793349 4.594860 6.268234 4.034027 5.284676 2.713792 3.080036 7.947172 6.461122 8.410764 6.658740 9.119213 9.634736 7.336351 8.838402 5.616101 5.620413 8.346395 3.239024 1.685212 0.000000 0.5605449 0.2262666 0.1937082 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9838 LenP2D= 32140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.09D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1021.01557989320 -1020.76895334235 0.246626550849 -1021.28576285053 -0.516809508181 -1021.36308636762 -0.077323517084 -1021.38304743836 -0.019961070742 -1021.38745368824 -0.004406249879 -1021.38789030140 -0.000436613158 -1021.38791033331 -0.000020031915 -1021.38791510930 -0.000004775988 -1021.38790592495 0.000009184354 -1021.38790549712 0.000000427824 -1021.38790630455 -0.000000807427 -1021.38790637790 -0.000000073347 -1021.38790641646 -0.000000038567 -1021.38790641776 -0.000000001296 -1021.38790641777 -0.000000000008 -1021.38790641780 -0.000000000032 -1021.38790641782 -0.000000000026 -1021.38790642 18 1.017538283180e+03 -5.683733387966e+03 1.998136968892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17601565e-01 1.58485370e-01 -1.20593740e+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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008059355 0.009581140 0.012719573 0.012113493 0.021926375 -0.013257800 -0.002983140 -0.033266084 -0.016590815 0.009087254 -0.026075287 0.008250056 -0.075096362 0.017484493 0.019063515 -0.012138996 0.015498850 0.000080018 0.009787107 0.008323551 0.001088781 0.031278986 -0.007989942 -0.008069619 -0.011560516 0.000889448 0.002698473 -0.011412729 0.003043206 0.001258751 0.001124870 0.006842499 0.006940429 -0.006752103 -0.001078353 0.004147201 0.007757372 0.005648398 0.010050657 -0.005992232 0.001951927 0.010081446 -0.004255733 -0.011509553 -0.005229570 0.009078178 -0.013421954 -0.006680206 0.009609304 0.008513679 0.001277049 -0.005066207 -0.005641285 -0.000489321 0.055582572 -0.025530165 -0.017677321 -0.006035645 0.001459262 0.001453587 -0.009370961 -0.009649186 -0.008450800 0.000226312 -0.002958367 0.006867181 -0.005944751 0.006869486 0.005385323 0.007747971 -0.002434885 -0.003126001 -0.001755578 0.002965521 -0.007276152 -0.001102837 0.007866137 -0.003558108 0.005613682 0.007216341 0.000939779 0.003037066 -0.001163139 -0.004417069 -0.002130257 0.005736257 0.002914729 -0.005819178 0.006396659 0.003105404 0.000807695 -0.003712802 -0.005740645 -0.007099904 0.007749651 0.003415304 0.002700860 -0.002086864 0.003766108 0.000905051 0.000554986 -0.004939939 0.075096362 0.013282745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.40991355656 -1021.41002372369 -0.000110167121 -1021.41001778939 0.000005934296 -1021.41002530314 -0.000007513752 -1021.40989080017 0.000134502972 -1021.40989052931 0.000000270857 -1021.40989121456 -0.000000685244 -1021.40989132974 -0.000000115180 -1021.40989139963 -0.000000069893 -1021.40989140019 -0.000000000562 -1021.40989140026 -0.000000000069 -1021.40989140032 -0.000000000058 -1021.40989140 12 1.016975546695e+03 -5.687627769893e+03 2.000138443497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788692 -18.783787 -18.761525 -18.755985 -18.754041 -14.110683 -14.084044 -14.054770 -14.049681 -10.030310 -10.015309 -10.012168 -10.001873 -9.978519 -9.965781 -9.959538 -9.958567 -9.945879 -9.939142 -9.924491 -0.995874 -0.983746 -0.951144 -0.946580 -0.935220 -0.929188 -0.921357 -0.889961 -0.782972 -0.766195 -0.715302 -0.706328 -0.695283 -0.643541 -0.621137 -0.602402 -0.574067 -0.562044 -0.545914 -0.529332 -0.512979 -0.501269 -0.491544 -0.487377 -0.468152 -0.461847 -0.444228 -0.439464 -0.428113 -0.419992 -0.411653 -0.403372 -0.398495 -0.387924 -0.378039 -0.376921 -0.370019 -0.355917 -0.352867 -0.349831 -0.331958 -0.307530 -0.300982 -0.279890 -0.279184 -0.266252 -0.255704 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2.880114 2.675731 2.839749 2.857180 3.144195 2.759263 2.754398 2.830395 2.849701 2.707098 2.806226 2.876005 2.807868 2.789659 2.993773 2.801130 2.842885 2.781102 2.976232 2.929736 2.805229 2.915769 2.792830 2.853390 2.809561 2.856461 2.902664 3.063947 3.365036 2.930634 3.114760 3.617121 3.207631 3.454131 3.557503 3.945287 3.876336 4.752292 5.148936 4.768986 5.219823 5.224169 57.406843 57.411136 57.405998 57.400011 57.413615 57.397350 57.401556 57.386628 57.380221 57.401500 57.388899 80.091979 80.054840 80.071197 80.070758 105.852570 105.849069 105.843193 105.841623 105.843692 1.016975546695D+03 PT5282S 2018-04-14T07:23:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.239714 -0.446462 -0.442979 -0.422738 -0.220665 -0.152811 -0.115222 -0.204449 -0.498381 -0.132850 -0.166352 -0.203378 -0.010937 -0.420765 0.127973 -0.168778 0.100020 -0.381233 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41.50423 41.54198 41.54815 41.57052 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78869 -18.78379 -18.76152 -18.75599 -18.75404 -14.11068 -14.08404 -14.05477 -14.04968 -10.03031 -10.01531 -10.01217 -10.00187 -9.97852 -9.96578 -9.95954 -9.95857 -9.94588 -9.93914 -9.92449 -0.99587 -0.98375 -0.95114 -0.94658 -0.93522 -0.92919 -0.92136 -0.88996 -0.78297 -0.76620 -0.71530 -0.70633 -0.69528 -0.64354 -0.62114 -0.60240 -0.57407 -0.56204 -0.54591 -0.52933 -0.51298 -0.50127 -0.49154 -0.48738 -0.46815 -0.46185 -0.44423 -0.43946 -0.42811 -0.41999 -0.41165 -0.40337 -0.39849 -0.38792 -0.37804 -0.37692 -0.37002 -0.35592 -0.35287 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0.00049 -0.00141 0.00965 0.00255 0.00243 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13245 0.85926 0.95079 0.92206 1.22538 1.02850 1.14320 0.38509 0.23717 0.35106 1.13236 0.85943 0.94623 0.91867 1.16621 1.13794 1.13271 0.38753 0.42414 0.33988 1.13232 0.85945 0.94043 0.92150 1.08109 1.07006 1.29418 0.26535 0.36878 0.52231 1.13236 0.85950 0.94733 0.90445 1.33571 0.98802 1.11068 0.53340 0.28127 0.34966 1.13253 0.85917 0.97465 0.85647 1.03743 1.28266 1.05381 0.22351 0.44762 0.37912 1.15923 0.83093 0.83097 0.70720 0.98410 0.98421 1.10994 0.08571 0.08252 0.37951 1.15958 0.83048 0.86333 0.76178 1.10436 0.92766 0.94714 0.28846 -0.03358 0.32196 1.15932 0.83094 0.83873 0.69669 0.96310 0.95091 1.12237 0.07616 0.14976 0.39043 1.15947 0.83094 0.85606 0.80028 0.97783 1.01776 1.02414 0.23151 0.35119 0.25020 1.17448 0.81395 0.75348 0.58382 0.74220 0.98117 0.80467 0.05170 0.17076 0.05385 1.17444 0.81399 0.74134 0.59912 0.84286 0.82932 0.87880 0.05392 0.06331 0.16280 1.17445 0.81401 0.74096 0.56256 0.91421 0.76821 0.86690 0.23107 0.07469 0.07406 1.17448 0.81392 0.75015 0.54878 0.92705 0.72551 0.89342 0.06927 0.07832 0.05179 1.17440 0.81416 0.74362 0.64587 0.90423 0.71905 0.96658 0.14118 0.05550 0.21408 1.17426 0.81405 0.75913 0.29143 0.89177 0.83674 0.86249 0.04264 -0.01182 0.18473 1.17439 0.81421 0.76476 0.45107 0.88923 0.88061 0.81836 0.02115 0.11809 0.21567 1.17423 0.81395 0.74636 0.45407 0.88532 0.91230 0.85587 -0.09929 -0.06010 0.21098 1.17431 0.81411 0.74377 0.58237 0.92849 0.88937 0.81934 0.10337 0.09305 0.22576 1.17452 0.81387 0.78547 0.22692 0.88773 0.83801 0.76919 0.08715 0.12803 0.16411 1.17443 0.81423 0.78426 0.41973 0.81493 0.95898 0.78858 0.09513 0.12604 0.16903 0.51169 0.21905 0.51274 0.22760 0.51607 0.22494 0.51255 0.24350 0.51457 0.25195 0.51354 0.28931 0.51099 0.22693 0.48582 0.16432 0.45660 0.15404 0.50840 0.21651 0.48157 0.15426 0.50744 0.20824 0.49378 0.18471 0.49341 0.18392 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 O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.234951 -0.445104 -0.455484 -0.442385 -0.246975 -0.154321 -0.171179 -0.178416 -0.499374 -0.130074 -0.159894 -0.221132 -0.032675 -0.378652 0.154595 -0.147545 0.106308 -0.373942 0.124997 -0.145351 0.269252 0.259660 0.258996 0.243946 0.233484 0.197151 0.262088 0.349861 0.389356 0.275087 0.364165 0.284321 0.321517 0.322669 0.00000 -6.93078416e-01 1.92715282e-01 -1.03251168e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7616 0.4898 -2.6244 3.1985 -129.0365 -115.3359 -117.6121 13.3168 -6.2846 2.7813 -8.3750 5.3256 3.0494 13.3168 -6.2846 2.7813 -8.2184 45.6982 -39.5996 -75.6928 -10.8212 -68.3685 -12.5132 15.7805 6.7890 12.4328 -5148.3072 -1669.1819 -695.1290 191.5920 -75.2330 -110.9409 45.9721 -65.8163 -11.7365 -1106.0654 -914.1525 -463.9588 73.7323 -69.3487 33.2981 0 -1021.4098914 9.296E-9 1.009E-4 -6.2266115,3.9594646,2.2671469,9.9007174,-4.672415,2.0678286 C01 [X(C11H14N4O5)] -0.6930784 0.1927153 -1.0325117 @ -0.000028178 0.000033498 0.000032109 0.000211800 0.000174794 -0.000071869 0.000368397 0.000277042 0.000065135 0.000068581 0.000007520 -0.000031214 0.000022852 0.000016090 -0.000049510 -0.000102227 -0.000252795 0.000002368 -0.000075776 -0.000068733 -0.000023192 -0.000051064 0.000029647 -0.000017003 0.000061405 -0.000010857 -0.000027025 0.000162699 0.000078771 -0.000024893 -0.000307529 -0.000137431 0.000171776 -0.000094325 -0.000465037 -0.000193388 0.000037576 0.000006929 0.000033370 -0.000037820 0.000014365 0.000034352 0.000106886 0.000185145 -0.000055220 -0.000037994 0.000097116 0.000049520 -0.000004001 -0.000038986 -0.000007343 0.000033272 0.000013859 -0.000025075 0.000000596 -0.000090600 0.000097292 0.000106159 0.000043361 -0.000002238 -0.000022516 -0.000013232 -0.000015509 0.000063645 -0.000010219 0.000001499 -0.000007336 0.000057857 -0.000011018 -0.000039572 -0.000009498 -0.000038297 -0.000030150 0.000010140 -0.000011345 0.000003545 0.000006290 -0.000007515 0.000016098 -0.000005534 -0.000003378 -0.000049905 -0.000012288 -0.000012436 -0.000241780 0.000072559 0.000082160 -0.000014096 0.000001355 -0.000009566 -0.000039287 -0.000013762 0.000049206 -0.000022286 -0.000002657 0.000006261 -0.000027767 0.000003808 0.000028474 -0.000029902 0.000001483 -0.000016489 268.14149999999984 AuxInfo=1/0/N:18,16,14,20,17,13,12,11,15,19,10,9,7,6,8,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,19.1/rA:34OOOOO1NN2NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6;s15;s16s17;s5s8s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000288721 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H14N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.14149999999984 0 1 AuxInfo=1/0/N:18,16,14,20,17,13,12,11,15,19,10,9,7,6,8,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,19.1/rA:34OOOOO1NN2NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6;s15;s16s17;s5s8s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4963.inp" -scrdir="/scratch/" chk=000288721-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 000288721 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000466 0.000117 0.034112 0.012215 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.831696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1649.1039069225 228 536 228 74 74 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 34 34 34 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 0 268.14149999999984 AuxInfo=1/0/N:18,16,14,20,17,13,12,11,15,19,10,9,7,6,8,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,19.1/rA:34OOOOO1NN2NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6;s15;s16s17;s5s8s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.142608 0.000000 3.630826 3.632746 0.000000 3.753212 5.315728 3.334855 0.000000 6.808794 8.051847 6.969164 8.700510 0.000000 2.449136 3.619678 4.011138 5.548244 4.734434 0.000000 3.740302 4.567474 2.763410 5.032830 4.213770 2.495374 0.000000 5.806503 6.826123 4.956795 6.965964 2.358665 4.084735 2.398881 0.000000 7.152944 8.123644 5.923363 7.886285 2.785287 5.514886 3.655058 1.430652 0.000000 1.463021 2.385150 3.541669 4.799939 6.186720 1.484463 3.196690 5.263168 6.665225 0.000000 2.406808 1.466830 2.536878 4.568708 6.793492 2.541335 3.125616 5.435145 6.731722 1.545658 0.000000 2.428360 2.533428 1.452904 3.102819 7.245026 3.389323 3.174072 5.559605 6.730492 2.468281 1.566881 0.000000 1.485344 3.465701 2.504697 2.448167 6.984784 3.165703 3.345679 5.534728 6.744584 2.369245 2.481779 1.562833 0.000000 2.472510 4.378346 3.421043 1.469760 8.319219 4.612589 4.761196 6.848020 7.963467 3.690159 3.748752 2.588120 1.530485 0.000000 3.354025 4.468647 3.748729 5.628181 3.699931 1.398181 1.388715 2.699544 4.126583 2.615650 3.143705 3.651616 3.534255 5.017205 0.000000 3.344553 4.612862 5.419210 6.717351 4.493175 1.410550 3.622267 4.579007 5.968192 2.529489 3.794645 4.749334 4.351517 5.676320 2.269684 0.000000 4.455088 5.698754 5.121934 6.847418 2.453316 2.281191 2.497769 2.403965 3.737430 3.741026 4.475910 5.070489 4.809817 6.229372 1.425675 2.264911 0.000000 4.448768 5.767125 5.991597 7.438244 3.208137 2.295175 3.656304 3.813755 5.085685 3.703609 4.782592 5.613200 5.213865 6.573020 2.313844 1.391890 1.435020 0.000000 5.686015 6.880624 5.718282 7.539616 1.262435 3.651325 2.958133 1.468542 2.499217 5.054527 5.579831 5.988605 5.786879 7.155916 2.492400 3.691837 1.447002 2.629463 0.000000 4.995805 5.831275 3.604216 5.820706 3.638194 3.636176 1.333234 1.382414 2.394395 4.510485 4.409643 4.341090 4.490547 5.788198 2.297159 4.527257 2.774714 4.171523 2.520429 0.000000 2.066813 2.366497 4.515187 5.627856 6.760848 2.089828 4.188454 6.113549 7.534926 1.100587 2.188966 3.334232 3.266386 4.380698 3.422234 2.593644 4.322154 3.940199 5.720455 5.475328 0.000000 3.313499 2.126008 2.563860 5.257612 6.277563 2.628858 2.695038 4.847953 6.084899 2.223826 1.106663 2.209819 3.270086 4.633461 2.859253 3.864820 4.127184 4.616512 5.079164 3.845693 2.849443 0.000000 3.023821 2.525058 2.056983 3.057670 8.346353 4.354374 4.251687 6.630238 7.760654 3.214501 2.189772 1.105107 2.205099 2.620602 4.736780 5.660963 6.153545 6.624166 7.089221 5.374690 3.860659 2.912324 0.000000 2.131860 4.297941 2.540924 2.615094 6.209878 3.102590 2.743187 4.697651 5.838715 2.833629 3.067419 2.192163 1.109367 2.159869 3.069253 4.258866 4.243124 4.849258 5.037388 3.708664 3.851958 3.572824 3.036355 0.000000 2.702595 5.160140 4.366234 2.062397 8.407804 4.890339 5.264036 7.150300 8.261184 4.111733 4.520874 3.542224 2.184205 1.101966 5.341277 5.752750 6.392370 6.610385 7.324463 6.237917 4.714045 5.420344 3.681621 2.543231 0.000000 2.777315 4.046855 3.835905 2.142064 9.142379 5.072060 5.470953 7.690373 8.851988 3.892746 3.800598 2.786158 2.178555 1.109923 5.669181 6.113450 6.930947 7.160004 7.957541 6.588848 4.375134 4.792457 2.413674 3.085298 1.799508 0.000000 3.471216 4.648549 6.067568 7.110328 5.455335 2.168717 4.593132 5.667131 7.053453 2.753238 4.135913 5.183583 4.731946 5.913243 3.292537 1.088304 3.335912 2.252901 4.742409 5.578664 2.386213 4.383790 5.962173 4.838300 5.915922 6.202249 0.000000 3.939208 0.990394 3.593976 5.487027 8.628146 4.419092 4.955898 7.224474 8.439849 3.265666 2.019930 2.739925 3.966089 4.754101 5.084514 5.489932 6.360945 6.566147 7.436516 6.136436 3.350455 2.404546 2.465032 4.785926 5.656658 4.347191 5.593307 0.000000 3.617251 3.949817 1.018234 3.860175 5.965653 3.441642 1.779196 3.941005 4.943962 3.355942 2.618296 1.967129 2.670862 3.853583 2.904248 4.812387 4.215567 5.204829 4.720704 2.596771 4.398356 2.397259 2.868344 2.367848 4.643356 4.436256 5.590204 4.070285 0.000000 5.398218 6.734109 7.072656 8.431157 3.202759 3.347272 4.666695 4.429305 5.543533 4.699196 5.827699 6.691544 6.236226 7.544704 3.366186 2.222960 2.257756 1.087206 3.050791 5.024517 4.800475 5.651070 7.692246 5.853483 7.495265 8.133137 2.748578 7.551959 6.268395 0.000000 3.936856 4.991019 2.560194 0.994002 8.510771 5.443981 4.617731 6.606387 7.482250 4.720297 4.199980 2.642514 2.493870 2.029021 5.399741 6.725059 6.688885 7.405652 7.313537 5.361834 5.612299 4.748938 2.578479 2.633178 2.876922 2.556690 7.202490 5.027432 3.207913 8.441816 0.000000 5.651935 6.309233 3.555758 5.819849 4.452946 4.582148 2.111767 2.094308 2.505264 5.266011 4.918021 4.599856 4.894929 6.046901 3.313164 5.573413 3.863923 5.263433 3.463295 1.091980 6.277195 4.329383 5.528287 4.105901 6.577433 6.850651 6.605388 6.467197 2.663396 6.108356 5.246870 0.000000 7.465593 8.774482 6.513543 8.097406 2.779215 5.939616 4.235990 2.018757 1.031780 7.128051 7.349692 7.263331 7.072774 8.199731 4.588947 6.280158 4.056950 5.313672 2.758173 3.047241 8.000706 6.809424 8.306439 6.086772 8.372901 9.156340 7.345403 9.151937 5.544555 5.663665 7.794438 3.185944 0.000000 7.802684 8.535602 6.599735 8.783472 2.696680 5.942226 4.265073 2.015987 1.031602 7.159759 7.209597 7.382125 7.500519 8.793349 4.594860 6.268234 4.034027 5.284676 2.713792 3.080036 7.947172 6.461122 8.410763 6.658740 9.119213 9.634735 7.336351 8.838402 5.616100 5.620412 8.346395 3.239024 1.685212 0.000000 C11H14N4O5 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 0 268.14149999999984 AuxInfo=1/0/N:18,16,14,20,17,13,12,11,15,19,10,9,7,6,8,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,19.1/rA:34OOOOO1NN2NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6;s15;s16s17;s5s8s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5605449 0.2262666 0.1937082 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= 11026 NPrTT= 57078 LenC2= 9838 LenP2D= 32140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.09D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1021.04072635830 -1020.14770840185 0.893017956456 -1020.77306854021 -0.625360138363 -1021.36113109393 -0.588062553718 -1021.38771875414 -0.026587660208 -1021.40690200651 -0.019183252371 -1021.40924581376 -0.002343807254 -1021.40963848470 -0.000392670939 -1021.40980842981 -0.000169945105 -1021.40984662637 -0.000038196567 -1021.40985016806 -0.000003541682 -1021.40990561824 -0.000055450189 -1021.40990590344 -0.000000285192 -1021.40990591551 -0.000000012072 -1021.40990609426 -0.000000178757 -1021.40990611867 -0.000000024407 -1021.40990612038 -0.000000001706 -1021.40990612053 -0.000000000154 -1021.40990612051 0.000000000018 -1021.40990612052 -0.000000000010 -1021.40990612 20 1.016975427552e+03 -5.687627662330e+03 2.000138421735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789193. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.97D+02 1.16D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.48D+02 3.05D+00. 102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 9.20D-01 1.08D-01. 102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 5.31D-04 2.16D-03. 84 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.00D-07 3.21D-05. 16 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 9.77D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.44D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.519 -13.124 171.942 -7.484 -15.160 108.014 385.857 -38.036 344.058 -25.486 -48.919 180.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2893.700S 2018-04-14T07:35:23.000+02:00 -18.78868 -18.78379 -18.76153 -18.75598 -18.75404 -14.11069 -14.08404 -14.05477 -14.04967 -10.03031 -10.01530 -10.01217 -10.00188 -9.97852 -9.96578 -9.95954 -9.95857 -9.94588 -9.93915 -9.92450 -0.99588 -0.98374 -0.95115 -0.94658 -0.93522 -0.92919 -0.92136 -0.88996 -0.78297 -0.76619 -0.71530 -0.70633 -0.69528 -0.64354 -0.62114 -0.60240 -0.57407 -0.56205 -0.54591 -0.52933 -0.51298 -0.50127 -0.49155 -0.48738 -0.46815 -0.46184 -0.44423 -0.43946 -0.42811 -0.41999 -0.41165 -0.40337 -0.39850 -0.38793 -0.37804 -0.37692 -0.37002 -0.35592 -0.35287 -0.34983 -0.33196 -0.30753 -0.30098 -0.27989 -0.27918 -0.26625 -0.25571 -0.25154 -0.24640 -0.23899 -0.23494 -0.21870 -0.21447 -0.21365 -0.08895 -0.07056 -0.02021 0.01463 0.01638 0.02273 0.05071 0.06220 0.06801 0.07064 0.07147 0.07991 0.09195 0.10136 0.10800 0.11622 0.11684 0.12013 0.12420 0.13409 0.14388 0.14597 0.15013 0.15912 0.16454 0.16996 0.17681 0.18453 0.19839 0.20094 0.20626 0.22047 0.23336 0.24187 0.24585 0.25503 0.25989 0.26771 0.27636 0.28536 0.29037 0.29584 0.29933 0.31112 0.31632 0.32170 0.33005 0.33260 0.34359 0.35082 0.35780 0.35964 0.36566 0.37401 0.38050 0.39282 0.40237 0.40781 0.41052 0.42062 0.42855 0.43869 0.45328 0.46069 0.47541 0.48683 0.49577 0.49874 0.51263 0.51960 0.53365 0.55625 0.57399 0.58761 0.59818 0.60854 0.61739 0.62120 0.63647 0.66675 0.67197 0.67302 0.70689 0.71191 0.72775 0.75484 0.76919 0.77670 0.78877 0.79437 0.82079 0.83299 0.84511 0.85661 0.87662 0.89662 0.90139 0.91189 0.91195 0.91655 0.93414 0.94397 0.96129 0.96774 0.98380 0.98874 0.99376 1.01260 1.03653 1.04958 1.07125 1.07571 1.08740 1.10434 1.12439 1.13483 1.14682 1.15702 1.19966 1.22132 1.23606 1.26458 1.26980 1.35754 1.37865 1.41203 1.44284 1.50096 1.58684 1.62430 1.69560 1.72643 1.78491 1.81712 22.30864 22.40882 22.43709 22.46847 22.51449 22.55265 22.58205 22.61119 22.64641 22.65743 22.73443 31.37628 31.42804 31.49207 31.52979 41.47488 41.50423 41.54198 41.54815 41.57052 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 O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.234973 -0.445084 -0.455447 -0.442383 -0.246949 -0.154165 -0.171271 -0.178428 -0.499355 -0.130139 -0.159758 -0.221405 -0.032432 -0.378782 0.154594 -0.147663 0.106258 -0.373864 0.124969 -0.145413 0.269215 0.259670 0.259035 0.243933 0.233492 0.197164 0.262129 0.349860 0.389385 0.275072 0.364171 0.284362 0.321525 0.322678 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 O O O O O N N N N C C C C C C C C C C C -0.234973 -0.095224 -0.066062 -0.078211 -0.246949 -0.154165 -0.171271 -0.178428 0.144847 0.139077 0.099911 0.037629 0.211501 0.051874 0.154594 0.114466 0.106258 -0.098792 0.124969 0.138950 0.00000 6.65872845e-01 2.71106685e-01 1.03254242e+00 2.09519114e+02 -1.31239881e+01 1.71941539e+02 -7.48427798e+00 -1.51598291e+01 1.08014216e+02 -7.2637 -0.0009 -0.0006 -0.0001 3.8845 8.5033 32.0004 41.1967 57.8079 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 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 31.9517 41.1869 57.7920 88.1595 97.7229 107.6841 132.5777 142.4710 158.6286 204.7123 232.0967 260.0888 266.5460 276.4587 298.1269 302.6168 316.3689 327.9745 346.4115 372.9682 377.7963 430.5717 447.3226 462.3552 520.1861 543.0708 563.1758 600.9826 616.1494 625.5647 666.0793 672.1826 734.6522 738.5169 760.1622 781.4319 804.8580 817.3511 850.2822 865.0488 882.5128 899.8831 906.8733 918.6587 948.6944 972.9621 987.7565 993.6585 1025.2662 1029.8612 1038.9926 1058.8635 1076.5405 1129.5606 1132.0404 1158.6414 1172.3966 1194.4703 1212.4874 1239.6820 1251.5252 1266.9523 1278.1417 1283.1127 1288.3342 1298.3859 1305.8848 1318.1287 1322.1990 1346.8756 1358.3622 1383.4431 1390.2484 1414.7476 1458.5751 1467.9965 1478.4698 1486.2820 1516.4368 1535.0896 1659.2933 1684.5772 2969.7095 2991.5028 3017.7438 3026.9955 3073.7074 3086.8855 3096.1019 3190.7613 3224.4945 3249.7037 3386.6816 3500.7393 3513.7474 3570.9452 6.4558 5.7837 6.3262 5.7569 1.9152 4.9835 5.8979 2.1099 3.5652 4.3030 5.0408 4.2576 4.8307 4.6411 3.2173 1.4371 4.5678 1.4860 3.6169 4.2109 4.0176 6.0763 3.5335 6.8285 4.8568 5.1281 4.7817 5.6599 4.5678 5.6296 8.0772 7.4800 1.9167 5.5682 6.2338 2.8534 3.4434 1.1110 2.2969 2.0831 1.3803 1.3634 5.6080 4.9190 3.8136 5.4188 3.6273 4.3523 4.0472 3.4414 4.8443 1.5797 2.3126 2.6027 3.3861 1.1748 1.2353 1.7970 3.2119 1.3038 1.1987 1.3035 1.3207 1.3012 1.1981 1.7683 2.2650 2.2103 1.3509 1.9046 1.4259 1.3018 1.9162 2.6934 2.1617 5.7521 1.8679 1.1036 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