Gaussian 09 GINC-KIMIK2025 CBGUSER 000189148 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.12409999999988 0 1 AuxInfo=1/0/N:17,13,15,14,9,18,10,11,12,16,8,7,6,4,2,3,5,1/CRV:1.3,3.3,6.3,10.3,12.2,17.1/rA:33OOOOO1NN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s6s11;s9;s4s13;s6;s5s6s7;s15;s7s8s17;s9;s10;s11;s12;s13;s13;s14;s14;s2;s3;s15;s17;s4;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30080.inp" -scrdir="/scratch/" chk=000189148.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 000189148 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 17 17 9 12 10 27 11 28 14 31 16 12 15 16 16 18 18 32 33 10 13 19 11 20 12 21 22 14 23 24 25 26 17 29 18 30 1.4609 1.4256 1.416 0.9944 1.4236 0.999 1.4359 0.9767 1.2158 1.4961 1.382 1.4927 1.3759 1.3634 1.3785 1.0036 1.0113 1.5537 1.5273 1.1134 1.5497 1.1124 1.5595 1.1109 1.1192 1.5344 1.1109 1.1076 1.1108 1.1024 1.3746 1.1085 1.4373 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 14 12 12 15 16 18 18 32 1 1 1 10 10 13 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 6 6 11 9 9 9 14 14 23 4 4 4 13 13 25 6 6 17 5 5 6 15 15 18 7 7 8 1 2 3 4 6 6 6 7 8 8 8 9 9 9 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 12 27 28 31 15 16 16 18 32 33 33 10 13 19 13 19 19 9 11 20 11 20 20 10 12 21 12 21 21 6 11 22 11 22 22 14 23 24 23 24 24 13 25 26 25 26 26 17 29 29 6 7 7 18 30 30 8 17 17 111.6235 111.3194 108.687 110.9319 122.1105 116.7397 121.0365 120.688 121.0899 119.9023 117.5684 107.2079 108.8468 102.9718 113.114 111.3754 112.6473 109.3115 113.5708 103.5692 105.0892 112.9347 112.5479 106.8937 108.3421 109.6188 105.6762 112.7293 113.2704 109.4985 108.1835 105.6453 111.1435 109.1655 113.0157 111.7399 109.9472 109.491 108.8232 110.7639 105.9068 110.2883 102.2017 109.432 112.3455 112.4382 109.6406 119.9644 118.2954 121.739 115.4039 127.5352 117.0575 118.6729 120.3248 121.0022 116.3066 122.5722 121.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 27 27 27 28 28 28 31 31 31 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 16 16 32 32 33 33 1 1 1 13 13 13 19 19 19 1 1 1 10 10 10 19 19 19 2 2 2 9 9 9 20 20 20 3 3 3 10 10 10 21 21 21 9 9 9 23 23 23 24 24 24 6 6 29 29 15 15 30 30 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 9 9 9 12 12 12 10 10 10 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 10 13 19 6 11 22 9 11 20 10 12 21 13 25 26 1 11 22 1 11 22 17 29 17 29 5 7 5 7 5 6 8 17 7 17 7 17 2 11 20 2 11 20 2 11 20 14 23 24 14 23 24 14 23 24 3 12 21 3 12 21 3 12 21 1 6 22 1 6 22 1 6 22 4 25 26 4 25 26 4 25 26 18 30 18 30 7 8 7 8 -14.9079 107.7726 -132.4816 -112.3872 8.8825 130.1717 95.7142 -21.2757 -143.6653 -169.6495 76.8854 -47.1734 -68.7817 171.5719 55.4077 -1.7441 -121.2084 113.4663 -177.9087 62.6269 -62.6984 -176.9337 3.4518 -0.9314 179.4541 -4.1643 176.4577 179.627 0.249 -178.7647 0.5268 177.9131 -0.643 171.3221 -10.099 5.3447 -176.0765 -107.7148 14.5161 137.5629 132.293 -105.476 17.5707 4.221 126.4519 -110.5014 55.3143 -65.6325 178.4074 174.3646 53.4177 -62.5423 -58.2277 -179.1746 64.8654 -5.0538 110.2121 -125.5628 -124.4812 -9.2153 115.0098 112.224 -132.5101 -8.285 115.0354 -124.7186 -1.576 0.7664 121.0125 -115.845 -123.1189 -2.8729 120.2697 -123.6656 -10.363 113.8951 -2.0676 111.2351 -124.5069 113.9671 -132.7303 -8.4722 0.8266 -179.2785 -179.5724 0.3224 -0.0492 -178.5374 -179.9433 1.5685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8697 LenP2D= 28705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.57D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00298 0.00548 0.00787 0.00987 0.01009 0.01177 0.01240 0.01358 0.01810 0.01851 0.01975 0.01985 0.02036 0.02174 0.02387 0.02929 0.03303 0.03618 0.03907 0.04438 0.04779 0.05015 0.05105 0.05374 0.05706 0.05940 0.06083 0.06383 0.06655 0.07174 0.07579 0.07928 0.08683 0.09090 0.10978 0.11827 0.12608 0.13897 0.15107 0.15208 0.15817 0.15993 0.15997 0.16023 0.16369 0.17332 0.17686 0.18098 0.19223 0.20784 0.22177 0.22355 0.23788 0.24533 0.24857 0.25006 0.25102 0.26766 0.27614 0.28606 0.29495 0.29701 0.31268 0.31647 0.32188 0.32245 0.32493 0.32509 0.32585 0.32795 0.33064 0.33406 0.33835 0.35473 0.36442 0.38620 0.39521 0.40502 0.41795 0.42792 0.45623 0.45735 0.46155 0.47016 0.48156 0.48773 0.49464 0.50134 0.51222 0.51929 0.84329 0.91122 RFO step: Lambda=-8.84675415D-07. 1 2 3 0.00169065 0.00000147 0.00000000 0.00000181 0.00000136 0.00000136 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 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 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 2.83886 2.74246 2.75189 1.89332 2.73344 1.92461 2.79253 1.87201 2.42172 2.82681 2.60431 2.73729 2.59324 2.56606 2.59774 1.92011 1.92561 2.91337 2.91157 2.08701 2.93489 2.09522 2.94927 2.09659 2.09413 2.92309 2.09608 2.09635 2.08213 2.09634 2.61746 2.07107 2.72674 2.06274 1.91762 1.83429 1.83196 1.89473 2.13096 2.02856 2.12245 2.09762 2.12833 2.05617 2.09845 1.84482 1.93987 1.84416 1.99370 1.90810 1.92577 1.91059 1.90300 1.92878 1.81403 1.95546 1.94828 1.89356 1.96946 1.95682 1.78533 1.94057 1.91118 1.89699 1.86446 1.93295 1.98686 1.87230 1.91091 1.99878 1.93545 1.86047 1.90680 1.89689 1.85948 1.97977 1.82079 1.91083 1.93681 1.91913 1.89272 2.09450 2.03018 2.15845 2.05936 2.16475 2.05906 2.04679 2.09894 2.13713 2.02686 2.14386 2.11247 -0.14782 2.02440 -2.16960 -2.37952 -0.22870 1.85105 2.49511 0.52131 -1.62628 2.76733 0.80191 -1.36595 -1.17787 2.99555 0.97282 0.06264 -2.01286 2.15344 -3.02689 1.18080 -0.93609 -3.05936 0.09366 0.02739 -3.10277 -0.12150 3.02514 3.07188 -0.06466 -3.09064 0.04557 -3.13395 0.00802 3.12627 -0.01570 0.00805 -3.13391 -1.56933 0.46166 2.56782 2.57566 -1.67654 0.42962 0.40838 2.43936 -1.73767 0.82521 -1.34244 2.92352 2.91069 0.74304 -1.27419 -1.21469 2.90085 0.88362 -0.63083 1.45412 -2.79050 -2.66713 -0.58218 1.45639 1.50507 -2.69317 -0.65460 2.53673 -1.65249 0.44276 0.50585 2.59980 -1.58813 -1.55375 0.54021 2.63546 -1.52159 0.52145 2.61546 0.66121 2.70426 -1.48492 2.68364 -1.55650 0.53751 0.02601 3.14097 -3.12789 -0.01293 -0.04548 3.09651 3.12338 -0.01782 -0.00004 -0.00001 0.00003 -0.00003 0.00005 0.00010 -0.00014 -0.00001 0.00003 0.00007 0.00000 -0.00011 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00026 0.00001 0.00004 0.00007 0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00003 0.00008 0.00000 0.00001 -0.00006 -0.00001 0.00024 0.00003 -0.00008 0.00009 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 -0.00004 0.00003 0.00001 0.00007 -0.00011 0.00002 0.00004 -0.00002 0.00000 -0.00008 0.00007 0.00004 0.00000 -0.00002 -0.00002 -0.00007 0.00002 -0.00001 0.00005 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00005 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00003 -0.00002 -0.00003 0.00005 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00006 0.00004 0.00004 0.00004 0.00000 -0.00001 -0.00004 0.00000 -0.00002 -0.00005 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00004 -0.00001 0.00003 -0.00003 0.00009 0.00001 0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00007 0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00007 -0.00010 -0.00007 -0.00001 -0.00005 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00003 0.00004 0.00004 -0.00007 -0.00007 0.00001 0.00025 0.00011 0.00028 0.00001 0.00003 -0.00005 -0.00011 0.00010 -0.00009 0.00005 -0.00003 0.00003 0.00002 0.00008 0.00010 -0.00001 -0.00019 0.00001 0.00011 -0.00006 -0.00003 0.00021 -0.00010 -0.00006 -0.00010 -0.00002 0.00004 -0.00009 -0.00006 0.00002 -0.00013 -0.00020 0.00028 -0.00023 0.00005 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00004 -0.00057 0.00004 0.00029 -0.00001 0.00019 0.00027 -0.00035 0.00021 0.00008 -0.00010 -0.00012 -0.00023 -0.00005 0.00009 -0.00010 -0.00009 0.00035 -0.00029 0.00008 0.00006 0.00018 0.00008 -0.00011 -0.00044 -0.00006 0.00007 -0.00006 0.00038 0.00016 -0.00029 -0.00004 -0.00005 -0.00009 0.00031 0.00015 0.00001 0.00009 -0.00009 -0.00011 0.00011 0.00000 -0.00002 0.00000 0.00002 -0.00007 0.00002 0.00005 0.00045 0.00048 0.00042 -0.00051 -0.00042 -0.00047 -0.00069 -0.00074 -0.00049 -0.00011 0.00017 -0.00032 -0.00088 -0.00059 -0.00071 0.00056 0.00055 0.00053 -0.00052 -0.00053 -0.00056 -0.00054 -0.00081 0.00061 0.00034 0.00067 0.00029 -0.00041 -0.00079 -0.00009 0.00031 -0.00055 0.00032 -0.00009 -0.00094 0.00042 -0.00043 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-0.00003 -0.00019 0.00025 0.00008 -0.00069 -0.00051 -0.00103 0.00101 0.00162 -0.00038 0.00079 -0.00121 0.00161 0.00116 0.00110 0.00115 0.00070 0.00063 0.00120 0.00075 0.00069 0.00095 0.00057 0.00083 0.00119 0.00081 0.00107 0.00125 0.00087 0.00113 0.00014 0.00036 0.00035 -0.00014 0.00008 0.00007 -0.00014 0.00008 0.00007 -0.00149 -0.00137 -0.00158 -0.00123 -0.00111 -0.00132 -0.00087 -0.00075 -0.00096 -0.00019 -0.00004 -0.00009 0.00009 0.00024 0.00019 -0.00009 0.00006 0.00002 0.00057 0.00040 -0.00047 -0.00065 -0.00103 0.00110 -0.00086 0.00128 2.83874 2.74251 2.75196 1.89328 2.73352 1.92468 2.79225 1.87199 2.42178 2.82688 2.60429 2.73695 2.59332 2.56599 2.59776 1.92009 1.92561 2.91336 2.91166 2.08699 2.93431 2.09523 2.94944 2.09674 2.09421 2.92303 2.09622 2.09627 2.08213 2.09634 2.61753 2.07133 2.72677 2.06277 1.91742 1.83427 1.83298 1.89497 2.13094 2.02851 2.12251 2.09751 2.12830 2.05614 2.09853 1.84478 1.94026 1.84378 1.99370 1.90821 1.92566 1.91104 1.90240 1.92893 1.81410 1.95546 1.94818 1.89321 1.96978 1.95703 1.78534 1.94021 1.91130 1.89689 1.86478 1.93279 1.98691 1.87200 1.91110 1.99865 1.93555 1.86047 1.90709 1.89686 1.85922 1.97970 1.82091 1.91078 1.93687 1.91916 1.89263 2.09434 2.03044 2.15833 2.05924 2.16473 2.05920 2.04688 2.09893 2.13705 2.02694 2.14380 2.11244 -0.14975 2.02268 -2.17147 -2.37769 -0.22668 1.85340 2.49503 0.52123 -1.62594 2.76818 0.80278 -1.36566 -1.17503 2.99828 0.97561 0.06165 -2.01422 2.15202 -3.02761 1.17971 -0.93724 -3.05921 0.09479 0.02726 -3.10193 -0.12152 3.02495 3.07213 -0.06458 -3.09133 0.04506 -3.13498 0.00903 3.12788 -0.01608 0.00884 -3.13512 -1.56771 0.46282 2.56892 2.57681 -1.67585 0.43025 0.40958 2.44011 -1.73698 0.82616 -1.34187 2.92435 2.91188 0.74385 -1.27312 -1.21344 2.90171 0.88474 -0.63069 1.45448 -2.79015 -2.66727 -0.58210 1.45646 1.50493 -2.69309 -0.65453 2.53525 -1.65386 0.44118 0.50462 2.59870 -1.58945 -1.55461 0.53946 2.63450 -1.52178 0.52141 2.61537 0.66131 2.70450 -1.48472 2.68356 -1.55644 0.53753 0.02659 3.14137 -3.12836 -0.01358 -0.04651 3.09761 3.12252 -0.01654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000045 0.007430 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.500810e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 17 17 9 12 10 27 11 28 14 31 16 12 15 16 16 18 18 32 33 10 13 19 11 20 12 21 22 14 23 24 25 26 17 29 18 30 1.5023 1.4512 1.4562 1.0019 1.4465 1.0185 1.4777 0.9906 1.2815 1.4959 1.3781 1.4485 1.3723 1.3579 1.3747 1.0161 1.019 1.5417 1.5407 1.1044 1.5531 1.1087 1.5607 1.1095 1.1082 1.5468 1.1092 1.1093 1.1018 1.1093 1.3851 1.096 1.4429 1.0916 -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 = -0.0001|-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 = -0.0003|-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 = 0.0001|-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 9 10 11 14 12 12 15 16 18 18 32 1 1 1 10 10 13 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 6 6 11 9 9 9 14 14 23 4 4 4 13 13 25 6 6 17 5 5 6 15 15 18 7 7 8 1 2 3 4 6 6 6 7 8 8 8 9 9 9 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 12 27 28 31 15 16 16 18 32 33 33 10 13 19 13 19 19 9 11 20 11 20 20 10 12 21 12 21 21 6 11 22 11 22 22 14 23 24 23 24 24 13 25 26 25 26 26 17 29 29 6 7 7 18 30 30 8 17 17 109.8718 105.097 104.9635 108.56 122.0952 116.2281 121.6074 120.1845 121.9446 117.8096 120.2322 105.7005 111.1463 105.6628 114.2305 109.3264 110.3383 109.4689 109.0337 110.5109 103.9365 112.0394 111.628 108.4928 112.8416 112.1173 102.2921 111.1864 109.5024 108.6896 106.8259 110.7499 113.8388 107.2748 109.4871 114.5216 110.8929 106.5971 109.2515 108.684 106.5405 113.4325 104.3237 109.4828 110.9712 109.9579 108.4446 120.0058 116.3207 123.67 117.9929 124.0309 117.9755 117.2722 120.2606 122.4488 116.1303 122.834 121.0357 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 12 12 12 9 9 9 27 27 27 28 28 28 31 31 31 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 16 16 32 32 33 33 1 1 1 13 13 13 19 19 19 1 1 1 10 10 10 19 19 19 2 2 2 9 9 9 20 20 20 3 3 3 10 10 10 21 21 21 9 9 9 23 23 23 24 24 24 6 6 29 29 15 15 30 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 9 9 9 12 12 12 10 10 10 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 10 13 19 6 11 22 9 11 20 10 12 21 13 25 26 1 11 22 1 11 22 17 29 17 29 5 7 5 7 5 6 8 17 7 17 7 17 2 11 20 2 11 20 2 11 20 14 23 24 14 23 24 14 23 24 3 12 21 3 12 21 3 12 21 1 6 22 1 6 22 1 6 22 4 25 26 4 25 26 4 25 26 18 30 18 30 7 8 7 -8.4697 115.9896 -124.309 -136.3367 -13.1037 106.0571 142.9594 29.8691 -93.1791 158.5565 45.9459 -78.2631 -67.4868 171.6326 55.7387 3.5891 -115.3285 123.3828 -173.4278 67.6546 -53.6341 -175.2882 5.3665 1.5696 -177.7756 -6.9614 173.328 176.0059 -3.7047 -177.0805 2.6111 -179.5618 0.4598 179.1219 -0.8993 0.4611 -179.5601 -89.9157 26.451 147.1251 147.5745 -96.0588 24.6153 23.3982 139.765 -99.5609 47.2811 -76.916 167.5052 166.7703 42.5731 -73.0057 -69.5965 166.2063 50.6276 -36.1442 83.3147 -159.8837 -152.8156 -33.3567 83.4449 86.234 -154.3071 -37.5056 145.3442 -94.6809 25.368 28.9829 148.9578 -90.9932 -89.0231 30.9518 151.0008 -87.1808 29.8768 149.8549 37.8848 154.9424 -85.0795 153.7614 -89.1809 30.7971 1.4904 179.9643 -179.2148 -0.7409 -2.6057 177.4169 178.9563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.12409999999988 AuxInfo=1/0/N:17,13,15,14,9,18,10,11,12,16,8,7,6,4,2,3,5,1/CRV:1.3,3.3,6.3,10.3,12.2,17.1/rA:33OOOOO1NN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s6s11;s9;s4s13;s6;s5s6s7;s15;s7s8s17;s9;s10;s11;s12;s13;s13;s14;s14;s2;s3;s15;s17;s4;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300086 0.000000 3.350205 2.533173 0.000000 3.542738 5.935048 6.495566 0.000000 4.103387 5.231274 3.037096 6.403218 0.000000 2.386369 4.732496 3.522683 4.167669 2.294233 0.000000 4.831997 6.834051 5.093239 5.840158 2.325933 2.447411 0.000000 6.307166 8.703591 7.281097 6.049889 4.653161 4.133160 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4.151391 0.000000 3.727324 5.217408 3.398997 5.402064 1.281517 1.448510 1.372281 3.591390 4.812521 4.600850 3.157703 2.500212 5.535358 6.040671 2.467772 0.000000 4.081767 6.785792 5.675062 4.034637 4.108357 2.393107 2.459817 2.452970 5.317226 5.841031 4.784968 3.779707 5.453591 5.231908 1.385099 2.830371 0.000000 4.935581 7.232277 5.658661 5.381298 3.561011 2.737106 1.357903 1.374662 6.178174 6.399745 5.099087 4.227358 6.490584 6.493595 2.414982 2.366615 1.442930 0.000000 2.091010 2.463544 4.337550 3.943832 5.771458 4.406727 6.812268 8.358934 1.104400 2.173358 3.310710 3.144976 2.185496 2.936677 4.741205 5.630343 6.116437 7.011345 0.000000 3.351726 2.116930 2.935534 4.945422 5.131651 4.539789 6.583983 8.400957 2.211100 1.108742 2.216014 3.388610 2.667069 4.199975 5.246741 5.339515 6.508160 7.071485 2.809905 0.000000 2.915785 3.396981 2.128765 4.394722 3.174177 2.634591 4.289221 6.092960 2.891875 2.210980 1.109468 2.196084 3.291799 4.428038 3.458893 3.176936 4.493970 4.816545 3.926380 2.454213 0.000000 2.115115 3.017375 2.561463 5.031924 2.620215 2.109554 3.960420 5.931918 3.069778 2.925955 2.194922 1.108168 4.370082 5.048682 3.222060 2.693398 4.361027 4.610036 3.505146 3.979966 3.064267 0.000000 2.919123 4.131389 4.473093 2.635296 5.595821 4.032026 6.100272 7.304111 2.196162 2.739439 3.115063 3.516766 1.109199 2.180464 4.016025 5.189772 5.133907 6.078068 3.100586 2.610424 2.705641 4.533824 0.000000 3.429244 3.904082 5.218873 3.420267 6.783005 5.275717 7.554492 8.847198 2.140316 2.904271 3.998261 4.376422 1.109342 2.173187 5.322931 6.514166 6.558025 7.575656 2.414535 2.659204 3.986485 5.168997 1.778083 0.000000 2.845394 4.999095 6.194297 2.050208 6.887102 4.805445 7.058478 7.911609 2.679942 4.204552 4.837559 4.257104 2.196960 1.101814 4.342547 6.250487 5.460645 6.737589 2.653798 4.630611 4.976374 4.928833 3.070624 2.721406 0.000000 4.037385 5.815109 6.837619 2.123171 7.709829 5.676934 7.799284 8.510171 3.486989 4.758422 5.429926 5.255987 2.189687 1.109337 5.134733 7.062781 6.113776 7.407159 3.713994 4.786556 5.248805 6.129070 2.691861 2.347640 1.793894 0.000000 3.625865 1.001904 1.973428 6.376114 4.263592 4.480401 6.274681 8.425465 3.204779 1.970900 2.360700 3.109931 4.510691 5.791120 5.604144 4.903776 6.846404 7.092384 3.383101 2.561129 3.347358 2.905060 4.697577 4.734464 5.819889 6.629753 0.000000 3.898560 3.475247 1.018458 6.334343 1.684051 3.012728 3.908439 6.189523 4.279333 3.268686 1.972383 2.535598 5.306924 6.386332 4.363650 2.656042 5.223326 4.989616 4.984137 3.859496 2.477481 2.448073 5.023633 5.957892 6.620399 7.348013 2.798215 0.000000 2.250825 5.286395 4.985309 2.193104 4.446645 2.107084 3.909299 4.628304 3.386698 4.295514 3.743706 2.676149 3.465944 3.147747 1.095964 3.433677 2.191540 3.443743 4.100606 4.984685 3.638481 3.476682 3.438255 4.568976 3.296615 4.129413 5.622937 4.910741 0.000000 4.705794 7.599593 6.671548 3.961296 5.199589 3.383910 3.449112 2.749413 5.888995 6.596925 5.677388 4.664476 5.815070 5.319100 2.152624 3.921768 1.091553 2.227934 6.640506 7.217509 5.329875 5.286417 5.523363 6.904550 5.543075 6.082903 7.752215 6.276752 2.542996 0.000000 3.711319 6.164367 6.247501 0.990627 6.426823 4.306659 5.994738 6.397415 3.834020 4.866323 4.825641 4.500866 2.770361 2.024098 3.468763 5.550109 4.139318 5.418495 4.558087 5.033057 4.331963 5.524452 2.499072 3.583600 2.876154 2.355548 6.716414 6.481606 2.656042 4.027158 0.000000 6.727182 9.260376 7.738579 6.456787 5.588895 4.743725 3.260872 1.016077 7.976931 8.361689 7.124063 6.228892 8.070323 7.785027 4.047436 4.448866 2.682475 2.097656 8.786006 8.983781 6.737144 6.626799 7.631855 9.162274 8.034366 8.565507 9.170734 7.064299 4.842835 2.555492 6.399025 0.000000 6.947505 9.020889 7.139420 7.346639 4.711096 4.656416 2.468655 1.018990 8.182922 8.261550 6.849062 6.103549 8.505440 8.519744 4.471573 3.839395 3.361303 2.057924 9.020979 8.895695 6.528202 6.330666 8.015927 9.577148 8.778628 9.396403 8.742824 6.315089 5.482137 3.760060 7.297767 1.764479 0.000000 0.5926682 0.3159011 0.2171902 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8672 LenP2D= 28519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.83D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -928.912408193003 -928.796147456284 0.116260736719 -929.164189053468 -0.368041597183 -929.189766973352 -0.025577919884 -929.270429148519 -0.080662175167 -929.277657316679 -0.007228168160 -929.278610692606 -0.000953375928 -929.278766698364 -0.000156005758 -929.278783514706 -0.000016816341 -929.278760391037 0.000023123669 -929.278759802175 0.000000588861 -929.278760761875 -0.000000959700 -929.278760789976 -0.000000028100 -929.278760809563 -0.000000019587 -929.278760810503 -0.000000000940 -929.278760810568 -0.000000000065 -929.278760810588 -0.000000000020 -929.278760811 17 9.257569491540e+02 -5.060992178472e+03 1.763707553276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43027299e-02 -2.42894578e+00 -3.50302039e-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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004250693 -0.003418143 0.014741150 -0.019281275 0.023435500 0.007847828 0.006195860 0.028629251 0.000607875 0.021435916 -0.018777352 0.006134469 -0.001301344 0.079920208 -0.008192958 0.010155450 -0.013332997 -0.000436786 0.003587871 -0.006433866 -0.000897284 -0.003951582 0.004188580 0.004006619 -0.008932161 -0.003916424 -0.006884835 -0.006737326 -0.012337591 -0.002173872 0.009337541 -0.002194527 -0.001381990 0.011830233 -0.002401009 0.001572010 -0.010245610 0.000502330 -0.005387236 -0.003874140 0.002825031 0.009042257 -0.011268715 0.008296895 0.005764921 -0.010254316 -0.072361978 0.012221726 0.008423290 -0.007367598 -0.002520075 0.001135527 0.012790244 -0.004066997 -0.001248759 -0.000384164 -0.011489030 0.006146155 -0.004669425 0.005237535 -0.002064620 -0.006421463 0.005519777 0.002414530 0.000357257 -0.012552263 -0.000377158 0.001666286 0.002854437 -0.001134075 0.002058061 0.000727141 -0.006159468 0.002202109 -0.005660943 -0.006003835 0.002166057 0.001976797 0.003743198 -0.000407091 -0.005140156 -0.004557197 -0.004672008 0.002273578 0.010298580 0.005650858 -0.004399798 -0.001520417 -0.005230603 0.001002591 -0.001288371 -0.005080155 -0.009392886 -0.001146524 -0.012953788 0.001625580 0.002392050 0.007671514 -0.002579182 0.079920208 0.013435158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.306212414594 -929.307588135793 -0.001375721199 -929.307555277490 0.000032858303 -929.307604862444 -0.000049584954 -929.307606791931 -0.000001929486 -929.307495981697 0.000110810234 -929.307496281678 -0.000000299981 -929.307496404122 -0.000000122444 -929.307496658420 -0.000000254298 -929.307496689741 -0.000000031321 -929.307496690782 -0.000000001041 -929.307496690946 -0.000000000164 -929.307496690936 0.000000000010 -929.307496691 13 9.251819754665e+02 -5.040475298283e+03 1.753670333403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|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 1.13238 0.85933 0.94309 0.92672 0.95726 1.20986 1.24541 0.20176 0.40159 0.41989 1.13233 0.85946 0.94318 0.91917 1.23703 0.99897 1.20795 0.45283 0.24786 0.45556 1.13228 0.85953 0.93657 0.91186 1.10913 1.01611 1.33140 0.32632 0.31789 0.52633 1.13236 0.85951 0.94586 0.91174 1.07930 1.27847 1.07553 0.36278 0.49586 0.30589 1.13242 0.85933 0.95707 0.87662 1.27693 1.02641 1.10255 0.45298 0.22881 0.42271 1.15925 0.83095 0.83271 0.70532 0.98383 0.98684 1.10310 0.15773 0.05952 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0.51422 0.25352 0.50909 0.21470 0.51137 0.27171 0.50883 0.27612 0.51522 0.24397 0.51583 0.28344 0.46443 0.16026 0.44267 0.16434 0.49368 0.13667 0.51065 0.25269 0.49042 0.17184 0.49297 0.18653 0.48475 0.17334 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 O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.297287 -0.454328 -0.467411 -0.447294 -0.335847 -0.208001 -0.043684 -0.621254 -0.045735 -0.133319 -0.203464 -0.056098 -0.438132 -0.322446 -0.107846 0.105811 -0.362730 0.190971 0.268803 0.222529 0.232259 0.276214 0.216923 0.215055 0.240809 0.200736 0.375307 0.392992 0.369653 0.236664 0.337740 0.320502 0.341906 0.00000 -4.04129298e-02 -3.06460138e+00 -5.98094301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1027 -7.7894 -1.5202 7.9371 -87.3160 -107.8388 -109.0325 -7.9612 5.8524 8.2654 14.0798 -6.4430 -7.6368 -7.9612 5.8524 8.2654 93.8474 -19.5608 8.8651 34.1337 -116.0718 -12.5304 -3.3510 3.9363 -4.2936 6.2677 -3133.1178 -1949.8675 -325.3322 -51.2873 78.6824 74.4645 198.2249 133.1618 108.3767 -878.0567 -719.0918 -407.9040 42.9879 80.7109 79.0893 0 -929.3074967 9.068E-9 6.6E-5 10.467983,-4.7902286,-5.6777544,-5.9189251,4.3511147,6.1450894 C01 [X(C10H15N3O5)] -0.0404129 -3.0646014 -0.5980943 @ -0.000040144 0.000031175 0.000124834 0.000128075 0.000103905 -0.000023773 -0.000127032 -0.000066576 0.000016300 -0.000168856 0.000005744 -0.000006965 0.000007414 0.000030430 0.000010286 0.000144773 0.000048447 -0.000025032 0.000036092 -0.000039008 -0.000050532 0.000013549 -0.000034809 -0.000035361 0.000088990 -0.000037157 -0.000078526 0.000103606 -0.000102779 -0.000037294 -0.000160651 0.000142662 0.000090634 -0.000126661 0.000002120 -0.000056389 -0.000046719 -0.000031855 0.000003012 0.000108851 -0.000022808 0.000007094 -0.000000772 0.000085091 0.000048546 -0.000127917 -0.000174221 -0.000037383 -0.000013027 -0.000000337 -0.000084047 0.000053393 0.000082216 0.000184847 0.000039423 -0.000031407 0.000030699 0.000022134 -0.000003577 -0.000021140 -0.000040237 -0.000055064 -0.000047635 0.000043381 -0.000025316 0.000043130 -0.000004195 0.000006602 -0.000056146 0.000038220 0.000004178 -0.000020143 -0.000007599 0.000013699 -0.000007573 0.000003646 -0.000014567 0.000016023 -0.000024255 -0.000024748 0.000006135 0.000098027 0.000133027 0.000035827 -0.000061201 -0.000074659 -0.000004073 0.000006631 -0.000014227 0.000002292 0.000037541 0.000058824 -0.000004826 -0.000017437 0.000001602 -0.000019319 -0.000007043 0.000003392 -0.000003501 242.12409999999988 AuxInfo=1/0/N:17,13,15,14,9,18,10,11,12,16,8,7,6,4,2,3,5,1/CRV:1.3,3.3,6.3,10.3,12.2,17.1/rA:33OOOOO1NN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s6s11;s9;s4s13;s6;s5s6s7;s15;s7s8s17;s9;s10;s11;s12;s13;s13;s14;s14;s2;s3;s15;s17;s4;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000189148 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H15N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.12409999999988 0 1 AuxInfo=1/0/N:17,13,15,14,9,18,10,11,12,16,8,7,6,4,2,3,5,1/CRV:1.3,3.3,6.3,10.3,12.2,17.1/rA:33OOOOO1NN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s6s11;s9;s4s13;s6;s5s6s7;s15;s7s8s17;s9;s10;s11;s12;s13;s13;s14;s14;s2;s3;s15;s17;s4;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9143.inp" -scrdir="/scratch/" chk=000189148-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 000189148 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000246 0.000075 0.075566 0.023542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.149484e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1432.3154246186 210 492 210 68 68 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 33 33 33 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 0 242.12409999999988 AuxInfo=1/0/N:17,13,15,14,9,18,10,11,12,16,8,7,6,4,2,3,5,1/CRV:1.3,3.3,6.3,10.3,12.2,17.1/rA:33OOOOO1NN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s6s11;s9;s4s13;s6;s5s6s7;s15;s7s8s17;s9;s10;s11;s12;s13;s13;s14;s14;s2;s3;s15;s17;s4;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.145320 0.000000 3.635412 2.628891 0.000000 3.098390 5.767212 6.099170 0.000000 4.152287 4.798082 2.629720 6.276266 0.000000 2.394801 4.518321 3.373735 4.040919 2.341583 0.000000 4.803268 6.578552 4.708418 5.930385 2.343888 2.417898 0.000000 6.280169 8.597097 6.921915 6.431615 4.662587 4.110917 2.319009 0.000000 1.502262 2.448261 3.667707 3.363209 5.012167 3.586086 5.976541 7.529054 0.000000 2.426331 1.456238 2.435044 4.604530 4.427045 3.736621 5.894895 7.761313 1.541691 0.000000 2.419318 2.451088 1.446472 4.665115 2.951990 2.561352 4.454696 6.436485 2.437665 1.553077 0.000000 1.451249 3.049993 2.506125 4.102092 2.723360 1.495883 3.752428 5.598616 2.417654 2.424839 1.560684 0.000000 2.510109 3.766689 4.704194 2.528718 5.926477 4.245642 6.522457 7.760090 1.540740 2.588515 3.344537 3.486569 0.000000 2.948241 5.021924 5.935583 1.477743 6.688192 4.631373 6.821142 7.657388 2.597085 3.966834 4.516064 4.190791 1.546832 0.000000 2.702290 5.461126 4.644688 3.198072 3.604646 1.378139 2.815831 3.682945 3.946917 4.523833 3.605590 2.515479 4.217991 4.151391 0.000000 3.727325 5.217409 3.398996 5.402065 1.281517 1.448510 1.372281 3.591391 4.812521 4.600850 3.157703 2.500213 5.535358 6.040671 2.467773 0.000000 4.081768 6.785793 5.675062 4.034637 4.108357 2.393107 2.459818 2.452970 5.317226 5.841031 4.784968 3.779708 5.453591 5.231908 1.385099 2.830372 0.000000 4.935581 7.232277 5.658661 5.381298 3.561011 2.737106 1.357903 1.374663 6.178174 6.399745 5.099087 4.227358 6.490584 6.493595 2.414982 2.366615 1.442930 0.000000 2.091009 2.463544 4.337550 3.943833 5.771458 4.406728 6.812268 8.358935 1.104400 2.173358 3.310710 3.144976 2.185497 2.936678 4.741205 5.630344 6.116437 7.011345 0.000000 3.351726 2.116930 2.935534 4.945422 5.131652 4.539789 6.583983 8.400957 2.211100 1.108742 2.216014 3.388610 2.667068 4.199974 5.246741 5.339515 6.508160 7.071485 2.809905 0.000000 2.915786 3.396982 2.128765 4.394722 3.174176 2.634591 4.289221 6.092960 2.891876 2.210980 1.109469 2.196084 3.291799 4.428038 3.458893 3.176936 4.493971 4.816545 3.926380 2.454214 0.000000 2.115116 3.017375 2.561464 5.031924 2.620215 2.109555 3.960420 5.931919 3.069777 2.925955 2.194922 1.108169 4.370082 5.048682 3.222061 2.693398 4.361027 4.610036 3.505146 3.979967 3.064267 0.000000 2.919123 4.131389 4.473093 2.635296 5.595821 4.032026 6.100272 7.304112 2.196162 2.739438 3.115063 3.516766 1.109198 2.180464 4.016026 5.189773 5.133908 6.078068 3.100586 2.610423 2.705641 4.533824 0.000000 3.429244 3.904083 5.218874 3.420267 6.783005 5.275718 7.554492 8.847198 2.140317 2.904271 3.998261 4.376422 1.109342 2.173187 5.322931 6.514167 6.558026 7.575656 2.414536 2.659204 3.986486 5.168998 1.778083 0.000000 2.845393 4.999095 6.194298 2.050208 6.887103 4.805445 7.058478 7.911610 2.679942 4.204552 4.837559 4.257104 2.196960 1.101814 4.342548 6.250488 5.460646 6.737589 2.653799 4.630611 4.976374 4.928833 3.070624 2.721406 0.000000 4.037384 5.815110 6.837619 2.123171 7.709829 5.676934 7.799284 8.510171 3.486989 4.758421 5.429926 5.255987 2.189688 1.109337 5.134733 7.062782 6.113776 7.407159 3.713995 4.786556 5.248805 6.129070 2.691861 2.347640 1.793894 0.000000 3.625866 1.001903 1.973429 6.376115 4.263592 4.480402 6.274682 8.425466 3.204779 1.970901 2.360700 3.109931 4.510691 5.791120 5.604144 4.903776 6.846404 7.092384 3.383100 2.561129 3.347358 2.905061 4.697577 4.734464 5.819889 6.629753 0.000000 3.898560 3.475248 1.018458 6.334343 1.684050 3.012728 3.908438 6.189523 4.279332 3.268686 1.972383 2.535598 5.306924 6.386332 4.363650 2.656041 5.223326 4.989615 4.984137 3.859497 2.477481 2.448073 5.023633 5.957893 6.620400 7.348013 2.798216 0.000000 2.250825 5.286396 4.985309 2.193104 4.446645 2.107084 3.909299 4.628304 3.386698 4.295514 3.743707 2.676150 3.465944 3.147746 1.095964 3.433677 2.191540 3.443743 4.100606 4.984685 3.638482 3.476682 3.438255 4.568976 3.296615 4.129413 5.622938 4.910741 0.000000 4.705795 7.599594 6.671548 3.961297 5.199590 3.383910 3.449113 2.749413 5.888995 6.596925 5.677389 4.664477 5.815070 5.319100 2.152624 3.921769 1.091554 2.227935 6.640506 7.217509 5.329875 5.286417 5.523363 6.904550 5.543075 6.082902 7.752216 6.276752 2.542996 0.000000 3.711319 6.164368 6.247502 0.990627 6.426823 4.306659 5.994738 6.397416 3.834020 4.866323 4.825641 4.500866 2.770361 2.024097 3.468763 5.550110 4.139318 5.418495 4.558088 5.033058 4.331964 5.524452 2.499072 3.583601 2.876154 2.355548 6.716415 6.481606 2.656042 4.027158 0.000000 6.727182 9.260376 7.738578 6.456786 5.588894 4.743724 3.260872 1.016077 7.976930 8.361688 7.124063 6.228891 8.070322 7.785026 4.047436 4.448866 2.682474 2.097655 8.786005 8.983780 6.737144 6.626798 7.631855 9.162273 8.034365 8.565506 9.170735 7.064298 4.842834 2.555492 6.399024 0.000000 6.947505 9.020890 7.139420 7.346638 4.711095 4.656415 2.468654 1.018990 8.182921 8.261549 6.849062 6.103549 8.505439 8.519744 4.471573 3.839394 3.361302 2.057924 9.020978 8.895695 6.528202 6.330666 8.015927 9.577148 8.778628 9.396403 8.742825 6.315088 5.482137 3.760060 7.297767 1.764479 0.000000 C10H15N3O5 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 0 242.12409999999988 AuxInfo=1/0/N:17,13,15,14,9,18,10,11,12,16,8,7,6,4,2,3,5,1/CRV:1.3,3.3,6.3,10.3,12.2,17.1/rA:33OOOOO1NN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s6s11;s9;s4s13;s6;s5s6s7;s15;s7s8s17;s9;s10;s11;s12;s13;s13;s14;s14;s2;s3;s15;s17;s4;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5926681 0.3159010 0.2171902 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= 9591 NPrTT= 49251 LenC2= 8672 LenP2D= 28519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.83D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -928.953546089794 -928.796428572691 0.157117517103 -929.185351944912 -0.388923372222 -929.232399958062 -0.047048013149 -929.298318797802 -0.065918839740 -929.306085678031 -0.007766880229 -929.307326746352 -0.001241068321 -929.307450685091 -0.000123938740 -929.307469612994 -0.000018927903 -929.307498497181 -0.000028884187 -929.307498122121 0.000000375060 -929.307498829175 -0.000000707053 -929.307498882370 -0.000000053195 -929.307498912491 -0.000000030121 -929.307498913999 -0.000000001508 -929.307498914102 -0.000000000104 -929.307498914124 -0.000000000022 -929.307498914131 -0.000000000006 -929.307498914 18 9.251819104076e+02 -5.040475172502e+03 1.753670338562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139737. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.66D-15 1.00D-09 XBig12= 3.23D+02 9.69D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.66D-15 1.00D-09 XBig12= 1.12D+02 1.73D+00. 99 vectors produced by pass 2 Test12= 9.66D-15 1.00D-09 XBig12= 5.55D-01 8.61D-02. 99 vectors produced by pass 3 Test12= 9.66D-15 1.00D-09 XBig12= 3.07D-04 1.14D-03. 76 vectors produced by pass 4 Test12= 9.66D-15 1.00D-09 XBig12= 2.53D-08 1.75D-05. 8 vectors produced by pass 5 Test12= 9.66D-15 1.00D-09 XBig12= 2.73D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 9.66D-15 1.00D-09 XBig12= 7.40D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 482 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.776 14.861 155.883 5.165 0.818 88.515 330.131 44.481 301.267 18.681 -1.815 150.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2377.800S 2017-10-24T18:44:58.000+02:00 -18.78286 -18.77819 -18.75243 -18.74960 -18.73899 -14.06832 -14.03558 -13.99454 -10.02849 -10.00675 -10.00178 -9.96597 -9.96569 -9.96377 -9.96202 -9.96104 -9.92297 -9.92114 -0.98213 -0.95979 -0.94217 -0.93749 -0.91031 -0.89940 -0.87604 -0.81539 -0.73746 -0.72673 -0.69468 -0.66316 -0.61722 -0.60635 -0.58316 -0.55548 -0.54080 -0.52184 -0.49937 -0.48883 -0.47721 -0.46776 -0.45977 -0.44409 -0.44177 -0.42527 -0.41750 -0.40929 -0.40437 -0.38845 -0.38453 -0.37804 -0.36706 -0.36624 -0.34522 -0.33782 -0.32907 -0.31863 -0.30730 -0.29252 -0.28830 -0.27556 -0.24202 -0.23273 -0.22747 -0.22648 -0.22185 -0.21789 -0.21524 -0.20641 -0.07254 -0.03925 0.01944 0.02536 0.04433 0.05786 0.06234 0.06703 0.07290 0.08734 0.09551 0.10227 0.11010 0.11401 0.11793 0.12625 0.13179 0.13621 0.14757 0.14935 0.15428 0.17214 0.17565 0.18068 0.18628 0.20187 0.20737 0.20802 0.22041 0.22579 0.23645 0.24168 0.25237 0.25752 0.26060 0.27498 0.28752 0.29170 0.29915 0.30754 0.31816 0.32731 0.33527 0.34326 0.34704 0.35153 0.36180 0.36859 0.37537 0.38013 0.38763 0.39385 0.40420 0.41220 0.41849 0.42344 0.43519 0.44214 0.45833 0.47081 0.48246 0.49322 0.50443 0.51209 0.52326 0.53383 0.55047 0.56149 0.57031 0.60230 0.63304 0.65554 0.67268 0.67497 0.69774 0.70287 0.72256 0.75945 0.79139 0.79798 0.80004 0.81231 0.82558 0.82978 0.83473 0.84857 0.86074 0.87654 0.89313 0.92366 0.93161 0.93601 0.94819 0.95777 0.97564 0.98206 0.99635 1.00227 1.00534 1.01679 1.02155 1.05309 1.08139 1.10619 1.11147 1.12478 1.14783 1.15312 1.15967 1.19650 1.19991 1.24016 1.28241 1.31382 1.34245 1.38134 1.42974 1.46630 1.52107 1.67258 1.68928 1.72298 1.80181 1.82880 22.31091 22.41863 22.44104 22.47910 22.50986 22.54245 22.57165 22.63234 22.64286 22.68405 31.45283 31.47552 31.54577 41.45930 41.53533 41.55154 41.56199 41.58272 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 O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.297266 -0.454306 -0.467404 -0.447326 -0.335826 -0.207889 -0.043640 -0.621260 -0.045669 -0.133378 -0.203293 -0.056651 -0.437897 -0.322472 -0.107639 0.105580 -0.362773 0.191036 0.268768 0.222523 0.232272 0.276306 0.216871 0.215044 0.240796 0.200713 0.375295 0.392983 0.369589 0.236726 0.337751 0.320520 0.341914 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 O O O O O N N N C C C C C C C C C C -0.297266 -0.079012 -0.074421 -0.109575 -0.335826 -0.207889 -0.043640 0.041174 0.223099 0.089145 0.028979 0.219655 -0.005982 0.119037 0.261950 0.105580 -0.126047 0.191036 0.00000 5.04328614e-01 2.92057080e+00 9.82882907e-01 1.97775694e+02 1.48613336e+01 1.55883096e+02 5.16497993e+00 8.17524451e-01 8.85149319e+01 -12.8204 -3.9223 -0.0005 -0.0005 -0.0004 4.8566 37.2924 49.7996 73.3809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1126 49.6803 73.3779 86.9920 97.2333 133.9990 152.5793 173.1046 192.2113 213.6595 249.7814 276.7867 290.0794 304.4990 320.8301 326.0621 361.7483 396.4578 446.4959 447.2708 448.4821 480.4005 529.5350 555.5995 563.5484 569.0905 574.5981 606.9001 650.1037 697.3550 701.3181 742.8418 751.6320 783.5610 791.9976 822.0670 845.6598 861.0782 892.4033 909.1166 941.4813 980.1562 989.3736 998.4510 1016.5648 1031.3069 1042.2418 1048.7050 1054.5775 1071.4155 1074.8070 1096.7537 1158.2959 1173.4062 1190.2825 1224.4025 1234.8385 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