Gaussian 09 GINC-KIMIK2028 CBGUSER 000129439 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.1246999999999 0 1 AuxInfo=1/0/N:10,11,15,17,8,12,16,9,13,14,7,6,5,4,2,1,3/E:(1,2)/CRV:7.3,9.3,10.3,14.1,15.1,17.1/rA:36OO1O1O1NNNCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s8;s6;s2s5s12;s1s3s9;s12;s4s6;s7s16;s8;s9;s5;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s6;s1;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13664.inp" -scrdir="/scratch/" chk=000129439.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129439 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 17 17 14 32 13 14 16 9 13 20 12 16 31 17 35 36 9 10 11 18 14 19 21 22 23 24 25 26 13 15 27 28 29 30 17 33 34 1.3558 0.9809 1.2292 1.2258 1.229 1.4453 1.3873 1.016 1.4392 1.3908 1.0161 1.4559 1.0193 1.0196 1.5438 1.5312 1.5318 1.0991 1.5262 1.098 1.0939 1.0949 1.0958 1.0946 1.0954 1.0949 1.5231 1.5207 1.0966 1.096 1.0951 1.0952 1.515 1.0942 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 13 12 12 16 17 17 35 9 9 9 10 10 11 5 5 5 8 8 14 8 8 8 21 21 22 8 8 8 24 24 25 6 6 6 13 13 15 2 2 5 1 1 3 12 12 12 28 28 29 4 4 6 7 7 7 16 16 33 1 5 5 5 6 6 6 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 32 13 20 20 16 31 31 35 36 36 10 11 18 11 18 18 8 14 19 14 19 19 21 22 23 22 23 23 24 25 26 25 26 26 13 15 27 15 27 27 5 12 12 3 9 9 28 29 30 29 30 30 6 17 17 16 33 34 33 34 34 111.9292 122.6301 117.9912 119.3787 123.4832 117.6537 118.7752 109.2916 109.6207 106.0264 112.2236 113.2037 107.4972 110.2292 106.528 106.7435 110.1987 110.8501 106.7117 114.3849 108.8957 105.3954 112.12 111.0474 110.2311 108.5406 107.17 107.5467 111.3466 110.5553 111.4766 107.412 108.1349 107.746 107.9846 111.3383 107.991 110.9416 109.2902 109.2255 124.8537 123.0653 112.0498 121.8126 114.5661 123.5737 111.2855 110.9662 110.8847 107.534 107.7218 108.3015 124.8425 123.0353 112.1088 108.7493 110.305 109.7458 108.282 110.95 108.796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 13 13 13 20 20 20 9 9 20 20 16 16 16 31 31 31 12 12 31 31 35 35 35 36 36 36 10 10 10 11 11 11 18 18 18 9 9 9 11 11 11 18 18 18 9 9 9 10 10 10 18 18 18 5 5 8 8 19 19 6 6 15 15 27 27 6 6 6 13 13 13 27 27 27 4 4 4 6 6 6 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 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 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 3 9 8 14 19 8 14 19 2 12 2 12 13 15 27 13 15 27 4 17 4 17 16 33 34 16 33 34 5 14 19 5 14 19 5 14 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 3 1 3 1 3 2 5 2 5 2 5 28 29 30 28 29 30 28 29 30 7 33 34 7 33 34 0.9661 178.5393 88.1882 -144.1595 -29.8944 -91.89 35.7622 150.0274 0.003 178.017 -179.9178 -1.9037 -87.6827 150.2952 30.3905 88.8599 -33.1622 -153.067 0.004 -178.6912 -176.502 4.8028 -179.3033 -60.6949 59.1614 64.8911 -176.5005 -56.6442 -170.9026 63.424 -54.1728 63.5384 -62.135 -179.7318 -54.0934 -179.7668 62.6364 -71.6855 49.9282 169.0124 55.4828 177.0965 -63.8193 170.9257 -67.4606 51.6236 -58.3005 -177.6201 62.5554 175.0777 55.7582 -64.0664 59.7706 -59.549 -179.3735 -4.2195 173.3053 121.112 -61.3632 -119.3091 58.2157 -34.0885 147.8561 88.1778 -89.8776 -151.3253 30.6193 61.2176 -179.077 -58.6702 -59.0759 60.6294 -178.9638 -179.6112 -59.9059 60.5009 30.0007 -89.8728 150.7975 -151.2767 88.8498 -30.4799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8782 LenP2D= 28142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.35D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00227 0.00296 0.00325 0.00344 0.00367 0.00400 0.00504 0.00689 0.00857 0.01321 0.01457 0.01506 0.01851 0.02268 0.02782 0.03293 0.03592 0.03892 0.04006 0.04680 0.04759 0.05036 0.05081 0.05138 0.05395 0.05443 0.05590 0.05599 0.05606 0.05673 0.05812 0.05845 0.06388 0.06689 0.07420 0.09658 0.13070 0.14773 0.15691 0.15804 0.15835 0.15962 0.15996 0.16008 0.16012 0.16018 0.16028 0.16043 0.16080 0.16206 0.16367 0.17290 0.17652 0.17941 0.18638 0.18758 0.20231 0.21769 0.22370 0.24201 0.24931 0.25060 0.25309 0.26051 0.26726 0.27067 0.29216 0.29315 0.29785 0.30345 0.30617 0.32343 0.33712 0.33941 0.34046 0.34093 0.34151 0.34161 0.34179 0.34203 0.34224 0.34255 0.34268 0.34311 0.34328 0.34603 0.35463 0.39565 0.40447 0.43383 0.44502 0.44897 0.45417 0.46432 0.47880 0.50356 0.51037 0.51340 0.82956 0.89816 0.92386 RFO step: Lambda=-1.88596201D-08. 1 2 0.00111171 0.00000064 0.00000047 0.00000027 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 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 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 2.65007 1.88039 2.40239 2.36138 2.41349 2.77545 2.60004 1.94903 2.80437 2.59842 1.93213 2.76017 1.92760 1.93735 2.98541 2.91739 2.91957 2.09412 2.87736 2.09075 2.08639 2.08918 2.08925 2.08912 2.08869 2.09119 2.94580 2.89815 2.09044 2.08628 2.08310 2.08677 2.90268 2.09811 2.11586 1.91398 2.10566 2.09170 2.07951 2.13195 2.05808 2.09315 2.02475 1.96622 2.00273 1.95106 1.95774 1.80511 1.95576 1.88614 1.89989 1.95461 1.94597 1.88248 1.93752 1.85929 1.87938 1.94849 1.94123 1.91850 1.88153 1.88864 1.88333 1.95156 1.92103 1.94298 1.88626 1.88476 1.87459 1.92281 1.92683 1.85383 1.93686 1.88744 1.93397 2.15599 2.13969 1.98750 2.12896 1.96070 2.19276 1.93265 1.91973 1.93041 1.86432 1.92051 1.89472 2.12900 2.12229 2.03163 1.90274 1.94600 1.99211 1.90642 1.85337 1.85957 -0.00242 -3.10415 1.43249 -2.66773 -0.60784 -1.58748 0.59549 2.65537 0.02422 -3.11789 3.04503 -0.09708 -1.41077 2.72709 0.62937 1.72854 -0.41679 -2.51451 0.01731 3.13433 -3.12196 -0.00494 2.76027 -1.41672 0.69148 0.40221 2.50841 -1.66658 -2.88296 1.21260 -0.82872 1.18646 -1.00117 -3.04249 -0.85790 -3.04553 1.19634 -1.12130 0.98114 3.06586 1.09354 -3.08720 -1.00248 -3.09643 -0.99398 1.09073 -0.87821 -2.97493 1.23169 -3.08945 1.09702 -0.97955 1.10857 -0.98815 -3.06471 -0.33848 2.84472 1.85398 -1.24601 -2.40023 0.78297 -1.78082 1.36129 0.35862 -2.78246 2.48326 -0.65782 1.17135 -3.05524 -0.96242 -0.96576 1.09083 -3.09953 -3.06296 -1.00637 1.08646 -0.44030 -2.57060 1.71347 2.72576 0.59546 -1.40365 0.00000 0.00000 -0.00002 0.00000 0.00005 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00001 0.00001 0.00000 0.00004 0.00002 0.00002 0.00000 0.00006 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 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-0.00039 -0.00050 -0.00053 -0.00047 -0.00008 -0.00007 -0.00009 -0.00010 -0.00010 -0.00011 -0.00006 -0.00005 -0.00007 -0.00099 -0.00075 -0.00093 -0.00069 -0.00091 -0.00068 0.00022 0.00022 0.00020 0.00021 0.00023 0.00023 -0.00045 -0.00049 -0.00043 -0.00050 -0.00055 -0.00049 -0.00053 -0.00058 -0.00051 0.00115 0.00119 0.00117 0.00104 0.00108 0.00106 2.65010 1.88039 2.40237 2.36138 2.41355 2.77545 2.60008 1.94906 2.80441 2.59839 1.93214 2.76013 1.92760 1.93736 2.98537 2.91741 2.91957 2.09412 2.87728 2.09073 2.08641 2.08918 2.08925 2.08911 2.08870 2.09118 2.94580 2.89813 2.09044 2.08629 2.08309 2.08677 2.90268 2.09812 2.11583 1.91389 2.10566 2.09179 2.07934 2.13193 2.05804 2.09321 2.02480 1.96622 2.00280 1.95104 1.95786 1.80510 1.95571 1.88616 1.89984 1.95466 1.94591 1.88246 1.93758 1.85928 1.87936 1.94850 1.94129 1.91849 1.88147 1.88863 1.88335 1.95158 1.92099 1.94303 1.88626 1.88471 1.87459 1.92287 1.92677 1.85380 1.93690 1.88744 1.93397 2.15602 2.13970 1.98747 2.12900 1.96064 2.19278 1.93267 1.91974 1.93043 1.86426 1.92048 1.89476 2.12897 2.12224 2.03171 1.90272 1.94603 1.99207 1.90632 1.85351 1.85957 -0.00267 -3.10417 1.43322 -2.66693 -0.60712 -1.58602 0.59701 2.65682 0.02437 -3.11775 3.04447 -0.09764 -1.41059 2.72722 0.62955 1.72818 -0.41719 -2.51485 0.01729 3.13442 -3.12143 -0.00430 2.75958 -1.41753 0.69066 0.40136 2.50744 -1.66756 -2.88357 1.21199 -0.82934 1.18583 -1.00180 -3.04312 -0.85852 -3.04614 1.19572 -1.12182 0.98060 3.06537 1.09313 -3.08764 -1.00287 -3.09693 -0.99451 1.09026 -0.87829 -2.97500 1.23161 -3.08955 1.09692 -0.97966 1.10851 -0.98820 -3.06478 -0.33947 2.84396 1.85305 -1.24670 -2.40114 0.78229 -1.78060 1.36151 0.35882 -2.78225 2.48349 -0.65758 1.17090 -3.05574 -0.96285 -0.96626 1.09028 -3.10002 -3.06349 -1.00694 1.08594 -0.43915 -2.56941 1.71464 2.72680 0.59654 -1.40259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.003655 0.001112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.879828e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 17 17 14 32 13 14 16 9 13 20 12 16 31 17 35 36 9 10 11 18 14 19 21 22 23 24 25 26 13 15 27 28 29 30 17 33 34 1.4024 0.9951 1.2713 1.2496 1.2772 1.4687 1.3759 1.0314 1.484 1.375 1.0224 1.4606 1.02 1.0252 1.5798 1.5438 1.545 1.1082 1.5226 1.1064 1.1041 1.1055 1.1056 1.1055 1.1053 1.1066 1.5589 1.5336 1.1062 1.104 1.1023 1.1043 1.536 1.1103 1.1197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 9 9 13 12 12 16 17 17 35 9 9 9 10 10 11 5 5 5 8 8 14 8 8 8 21 21 22 8 8 8 24 24 25 6 6 6 13 13 15 2 2 5 1 1 3 12 12 12 28 28 29 4 4 6 7 7 7 16 16 33 1 5 5 5 6 6 6 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 32 13 20 20 16 31 31 35 36 36 10 11 18 11 18 18 8 14 19 14 19 19 21 22 23 22 23 23 24 25 26 25 26 26 13 15 27 15 27 27 5 12 12 3 9 9 28 29 30 29 30 30 6 17 17 16 33 34 33 34 34 109.6632 120.6453 119.8455 119.1469 122.152 117.9194 119.9285 116.0096 112.6561 114.7478 111.7875 112.1704 103.4249 112.0566 108.068 108.8558 111.9908 111.496 107.8582 111.0119 106.5293 107.6803 111.6404 111.2241 109.9222 107.8037 108.211 107.9069 111.8161 110.0668 111.3244 108.0746 107.9887 107.4059 110.169 110.3993 106.2169 110.9741 108.1423 110.8083 123.529 122.5954 113.8756 121.9803 112.34 125.6358 110.7327 109.9926 110.6046 106.8175 110.0374 108.5597 121.9826 121.5982 116.4038 109.0189 111.4976 114.1392 109.2298 106.1902 106.5456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 13 13 13 20 20 20 9 9 20 20 16 16 16 31 31 31 12 12 31 31 35 35 35 36 36 36 10 10 10 11 11 11 18 18 18 9 9 9 11 11 11 18 18 18 9 9 9 10 10 10 18 18 18 5 5 8 8 19 19 6 6 15 15 27 27 6 6 6 13 13 13 27 27 27 4 4 4 6 6 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 14 14 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 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 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 3 9 8 14 19 8 14 19 2 12 2 12 13 15 27 13 15 27 4 17 4 17 16 33 34 16 33 34 5 14 19 5 14 19 5 14 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 3 1 3 1 3 2 5 2 5 2 5 28 29 30 28 29 30 28 29 30 7 33 34 7 33 -0.1387 -177.8548 82.0754 -152.8495 -34.8269 -90.956 34.1191 152.1416 1.3879 -178.6418 174.4674 -5.5622 -80.8311 156.2506 36.06 99.038 -23.8802 -144.0708 0.9917 179.5838 -178.8749 -0.2828 158.1517 -81.172 39.619 23.045 143.7213 -95.4878 -165.1812 69.4769 -47.4821 67.9791 -57.3628 -174.3218 -49.154 -174.4959 68.5451 -64.246 56.2153 175.6607 62.6554 -176.8833 -57.4379 -177.4123 -56.951 62.4944 -50.3176 -170.4509 70.5708 -177.0124 62.8543 -56.1239 63.5164 -56.6169 -175.5952 -19.3935 162.9902 106.2253 -71.3911 -137.5229 44.8607 -102.0333 77.996 20.5475 -159.4232 142.2806 -37.6901 67.1135 -175.0526 -55.1428 -55.3338 62.5001 -177.59 -175.4944 -57.6605 62.2494 -25.2273 -147.2845 98.1748 156.1747 34.1175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1246999999999 AuxInfo=1/0/N:10,11,15,17,8,12,16,9,13,14,7,6,5,4,2,1,3/E:(1,2)/CRV:7.3,9.3,10.3,14.1,15.1,17.1/rA:36OO1O1O1NNNCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s8;s6;s2s5s12;s1s3s9;s12;s4s6;s7s16;s8;s9;s5;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s6;s1;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.684162 0.000000 2.256780 5.115565 0.000000 6.361743 3.999140 7.487216 0.000000 2.608670 2.320515 3.605243 4.073965 0.000000 5.922041 2.749369 7.124934 2.323296 3.563632 0.000000 8.779272 5.208920 9.588110 2.745882 6.257147 3.599790 0.000000 3.567505 3.504843 3.117324 5.056815 2.452102 5.301061 6.887939 0.000000 2.426533 2.876666 2.429252 5.178012 1.445271 4.818233 7.172617 1.543777 0.000000 4.373466 4.537591 3.051699 6.469722 3.810523 6.669898 8.044008 1.531163 2.552600 0.000000 3.727220 4.568839 3.716382 4.932788 3.020477 5.714089 7.048572 1.531846 2.567739 2.512579 0.000000 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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 H 1S 2S 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 34 H 1S 2S 35 H 1S 2S 36 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 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 N 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 C 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 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13226 0.85948 0.94935 0.86020 1.18328 1.13580 1.16604 0.39018 0.35457 0.38410 1.13244 0.85925 0.97077 0.83677 1.27316 1.07792 1.05750 0.43152 0.37326 0.21816 1.13249 0.85918 0.97488 0.84229 1.10219 1.16100 1.13414 0.21862 0.40061 0.38238 1.13247 0.85922 0.97416 0.83604 1.22773 1.13030 1.04335 0.38856 0.34440 0.27701 1.15912 0.83112 0.82146 0.71623 0.98155 1.14162 1.00722 0.13299 0.42469 0.17894 1.15914 0.83113 0.82454 0.69710 1.00548 1.05235 1.06850 0.20141 0.24056 0.28062 1.15943 0.83096 0.85158 0.78380 0.94975 0.91679 1.18866 0.13832 0.16539 0.51881 1.17431 0.81412 0.72851 0.53940 0.92064 0.82491 0.87943 0.12911 0.03048 -0.00081 1.17428 0.81404 0.73582 0.58953 0.78868 0.89592 0.94996 -0.01472 0.03853 0.16704 1.17421 0.81430 0.72493 0.69097 0.90381 0.91005 0.91381 0.17286 0.19336 0.21383 1.17421 0.81431 0.72462 0.69264 0.92835 0.92630 0.87348 0.21740 0.23708 0.13677 1.17423 0.81407 0.73071 0.58406 0.80688 0.89391 0.94493 0.05106 0.04892 0.17958 1.17449 0.81401 0.79093 0.20482 0.87052 0.77706 0.85913 0.08320 0.12957 0.05660 1.17459 0.81388 0.80883 0.23652 0.92286 0.77581 0.76094 0.11913 0.13864 0.13572 1.17419 0.81427 0.72557 0.69186 0.94019 0.85665 0.93714 0.24674 0.11770 0.21851 1.17451 0.81415 0.79454 0.19836 0.88243 0.80912 0.81367 0.08439 0.10904 0.09616 1.17422 0.81422 0.73257 0.64268 0.91869 0.82815 0.93409 0.19826 0.08175 0.21108 0.51759 0.23161 0.50890 0.19881 0.49390 0.17370 0.51277 0.24643 0.51538 0.26498 0.51459 0.27477 0.51474 0.25137 0.51337 0.25834 0.51586 0.27268 0.51594 0.22470 0.51224 0.25766 0.51235 0.25400 0.51213 0.24549 0.49741 0.19787 0.47385 0.13560 0.51563 0.23613 0.52278 0.27699 0.51256 0.22599 0.50938 0.22825 -0.5463 3.9053 0.2646 3.9522 -97.4244 -93.8750 -107.2319 -3.3164 -21.4787 -9.3791 2.0860 5.6355 -7.7215 -3.3164 -21.4787 -9.3791 -123.3980 20.5305 -6.6962 18.1559 45.8055 30.7713 20.1198 13.6627 9.7435 14.6445 -5023.9475 -1399.9314 -528.7955 165.3390 -414.5003 64.0749 -28.0358 3.7684 -9.8250 -1021.9651 -926.7701 -318.9273 -165.0578 -83.7380 21.2810 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1246999999999 AuxInfo=1/0/N:10,11,15,17,8,12,16,9,13,14,7,6,5,4,2,1,3/E:(1,2)/CRV:7.3,9.3,10.3,14.1,15.1,17.1/rA:36OO1O1O1NNNCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s8;s6;s2s5s12;s1s3s9;s12;s4s6;s7s16;s8;s9;s5;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s6;s1;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.832846 0.000000 2.320404 5.121817 0.000000 3.818454 4.555570 5.801953 0.000000 2.633262 2.332710 3.651154 2.923431 0.000000 5.244240 3.361815 6.717877 2.319945 3.114113 0.000000 6.235950 6.662111 8.153107 2.749777 5.437400 3.663031 0.000000 3.435399 3.402237 3.191670 4.553546 2.527962 4.778287 6.393455 0.000000 2.430689 2.834199 2.469208 4.117305 1.468704 4.446465 6.476716 1.579813 0.000000 4.332918 4.349320 3.185235 6.079281 3.871615 6.255688 7.860664 1.543819 2.586443 0.000000 3.394549 4.537547 3.728480 4.106512 3.130459 4.875525 5.522990 1.544968 2.593229 2.561573 0.000000 4.744441 2.486230 6.055123 2.846567 2.461564 1.484008 4.911128 4.605953 3.849999 5.985936 5.072472 0.000000 3.973158 1.271288 4.800948 3.344113 1.375883 2.495504 5.636857 3.270372 2.471883 4.531420 4.071994 1.558852 0.000000 1.402355 4.241564 1.249589 4.573798 2.472737 5.499505 6.989124 2.557195 1.522633 3.151204 3.035016 4.884137 3.719487 0.000000 6.098872 2.850329 7.194860 4.282213 3.756026 2.478086 6.026506 5.758185 4.996658 6.996761 6.422819 1.533635 2.548243 6.109112 0.000000 4.831509 4.296298 6.576276 1.277164 3.296875 1.375023 2.440300 4.764100 4.549434 6.302120 4.433930 2.502955 3.245576 5.340664 3.748218 0.000000 6.017942 5.474960 7.718935 2.458926 4.643346 2.475590 1.460617 5.594542 5.729636 7.073923 4.987456 3.877964 4.581842 6.525435 4.905474 1.536034 0.000000 4.240011 2.784160 4.176611 4.535582 2.606611 4.239412 6.205842 1.108161 2.129965 2.161618 2.172922 4.163134 2.870792 3.451255 5.162964 4.446699 5.201408 0.000000 3.245100 2.509605 2.704794 4.983189 2.092313 4.935595 7.389244 2.171274 1.106376 2.685867 3.511501 4.108613 2.600048 2.136756 4.972249 5.295820 6.525200 2.465969 0.000000 2.276125 3.239350 3.924289 2.088234 1.031380 2.979337 4.731225 3.100493 2.174522 4.517473 3.222590 2.565793 2.083052 2.675851 4.030805 2.785652 4.158444 3.304303 2.993875 0.000000 4.066407 5.130800 2.546730 6.437092 4.291939 6.937114 8.296810 2.204431 2.887046 1.104073 2.856614 6.608087 5.172999 2.878495 7.700785 6.851416 7.665373 3.096571 3.059349 4.805981 0.000000 4.841848 4.062913 3.467270 6.621421 4.093342 6.510260 8.550988 2.200310 2.817038 1.105547 3.525760 6.052479 4.518232 3.529203 6.864098 6.772077 7.647290 2.494292 2.457940 4.908110 1.785393 0.000000 5.225670 5.003178 4.185285 6.599697 4.682231 6.697580 8.056240 2.183774 3.543701 1.105584 2.789655 6.626292 5.242044 4.152819 7.619075 6.698797 7.258242 2.511090 3.701750 5.278738 1.790039 1.787787 0.000000 3.225780 4.422562 4.218464 3.063201 2.780499 4.048495 4.455486 2.208744 2.790834 3.530252 1.105512 4.409957 3.702082 3.272651 5.845101 3.425344 3.979760 2.558818 3.821130 2.590125 3.855750 4.383310 3.822759 0.000000 4.487809 5.121858 4.657566 4.779315 4.054923 5.349498 5.718472 2.186416 3.544880 2.835376 1.105287 5.748253 4.799000 4.087831 7.027989 4.900853 5.156001 2.487689 4.338307 4.184900 3.252942 3.828474 2.612568 1.789420 0.000000 3.076675 5.343418 3.263820 4.593027 3.674772 5.721257 6.054845 2.203394 2.944373 2.802138 1.106609 5.823176 4.817564 2.806765 7.225000 5.156188 5.737750 3.103796 3.876414 3.634141 2.650385 3.837130 3.102567 1.789515 1.782696 0.000000 4.332045 3.275968 5.924648 2.530262 2.578245 2.083967 4.851278 5.003437 4.020607 6.404030 5.332733 1.106214 2.174310 4.740158 2.186573 2.618832 4.105247 4.783462 4.376666 2.343270 6.870098 6.535135 7.136165 4.591094 6.133866 5.916713 0.000000 6.646211 2.629987 7.499433 4.883619 4.111304 2.801032 6.413591 5.710409 5.179281 6.844535 6.478715 2.183955 2.763628 6.465517 1.104012 4.168152 5.136171 4.946268 5.052281 4.562773 7.664535 6.633775 7.359429 6.008444 6.950338 7.378863 3.103976 0.000000 6.123495 2.956044 7.059102 4.915521 3.947092 3.431173 6.926065 6.041404 5.064550 7.160460 6.865439 2.173285 2.809414 6.068165 1.102328 4.603423 5.880366 5.547564 4.861128 4.308153 7.792334 6.906627 7.889609 6.379245 7.565083 7.580146 2.510462 1.771489 0.000000 6.797974 3.932949 8.104054 4.498113 4.605492 2.703872 5.898200 6.680473 5.940348 7.987852 7.190147 2.182529 3.513545 6.974781 1.104272 3.876441 4.871094 6.088252 6.006392 4.690083 8.680090 7.915461 8.579642 6.496623 7.768854 7.986689 2.550014 1.809333 1.791491 0.000000 6.189271 3.662811 7.523940 3.231092 3.925884 1.022439 3.966119 5.303373 5.157013 6.712095 5.443178 2.160684 3.102220 6.335584 2.596935 2.083003 2.614478 4.590895 5.552137 3.926945 7.498325 6.912476 7.039460 4.679908 5.754233 6.381276 2.942634 2.585873 3.674795 2.681796 0.000000 0.995060 5.780673 2.402148 4.577060 3.620579 6.174219 6.870591 4.212393 3.295839 4.902354 4.056639 5.674930 4.946388 1.973788 7.009452 5.676790 6.807161 5.110159 4.016293 3.228754 4.429802 5.434302 5.780859 3.967247 5.105899 3.497397 5.172697 7.598720 6.977371 7.675681 7.136156 0.000000 6.941914 5.768141 8.607818 3.287973 5.317948 2.606541 2.134168 6.380503 6.485205 7.844128 5.925898 4.066531 4.989739 7.398122 4.776212 2.171517 1.110271 5.845473 7.171793 4.930288 8.518647 8.323220 8.007220 4.966078 6.046707 6.745682 4.398346 4.923763 5.824688 4.554503 2.367336 7.764205 0.000000 6.072139 5.351307 7.521929 3.001585 4.640568 2.877920 2.173629 5.076491 5.508935 6.465828 4.407734 4.247570 4.618343 6.394331 5.297512 2.138252 1.119664 4.620326 6.303585 4.311492 7.115199 7.081613 6.507228 3.520716 4.374278 5.241809 4.659886 5.336484 6.276382 5.436227 2.887956 6.883313 1.787283 0.000000 6.937607 7.442990 8.777541 3.673739 6.243537 4.529201 1.020042 6.904082 7.168707 8.302027 5.891753 5.839262 6.478184 7.662038 6.935114 3.349828 2.116740 6.718182 8.110797 5.566946 8.731826 9.057763 8.379179 4.886732 5.921653 6.393544 5.842487 7.238583 7.868118 6.807132 4.712986 7.528567 2.641057 2.457324 0.000000 5.472903 6.579328 7.498532 2.250967 5.043872 3.806460 1.025200 6.086870 6.039441 7.549486 5.160806 4.833410 5.457265 6.357273 6.093337 2.454905 2.082799 6.067501 7.007209 4.214177 7.867128 8.274893 7.836059 4.070970 5.502606 5.543643 4.591009 6.598043 6.882483 6.045020 4.343589 6.028120 2.942182 2.734201 1.722519 0.000000 0.5755448 0.2905074 0.2445575 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= 201 201 201 201 201 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8970 LenP2D= 28883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.39D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -856.047429108108 -855.842886651933 0.204542456176 -856.368474504860 -0.525587852927 -856.361644393472 0.006830111388 -856.489999192309 -0.128354798837 -856.562412118234 -0.072412925925 -856.563653711741 -0.001241593508 -856.564055526656 -0.000401814915 -856.564080240085 -0.000024713429 -856.564084169845 -0.000003929760 -856.564085376541 -0.000001206696 -856.564085371017 0.000000005524 -856.564085611838 -0.000000240821 -856.564085676480 -0.000000064642 -856.564085704300 -0.000000027819 -856.564085704435 -0.000000000135 -856.564085704585 -0.000000000150 -856.564085704602 -0.000000000018 -856.564085705 18 8.536452672417e+02 -4.586912079473e+03 1.585119085138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14911885e-01 1.53646049e+00 1.04087274e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1 1 1 1 -0.021722215 0.017104680 -0.022337620 -0.001839435 -0.015728189 0.048112772 0.037321859 -0.009267460 0.011535415 0.025852360 -0.019816923 -0.034134491 -0.012443876 0.006156238 0.002300501 -0.015900083 0.000202862 -0.006436106 -0.011072938 -0.010459607 0.003484489 0.008775638 -0.014683138 0.000137352 -0.002239059 0.006116028 -0.003550839 0.001950056 -0.002690316 0.002120975 -0.001976535 0.004251860 -0.002523617 -0.002394856 -0.002009364 -0.004213450 0.021440520 0.011626131 -0.047350065 -0.018068122 -0.014490481 0.014220223 0.000510766 0.008525397 0.001608869 -0.011331131 0.029537008 0.030690909 -0.001157523 -0.006333111 0.000850187 -0.006452295 0.005259072 0.003890302 0.000535653 -0.002534962 0.007776554 -0.000409670 0.001571871 -0.003588568 0.005668716 0.002860261 -0.001064723 0.002056359 0.001846184 0.006641825 -0.002262490 -0.006358551 -0.000289515 -0.005707162 0.001994878 -0.004128471 -0.000269695 -0.005364921 0.000068113 0.007327075 0.001480403 -0.003591824 -0.000272629 -0.002955018 -0.006209367 0.000060688 0.000874981 0.006873195 0.004973516 0.002112136 -0.001643900 -0.004004728 0.002114376 -0.004031099 -0.001213101 -0.000311774 0.004805305 0.010469843 0.003551122 -0.002380264 -0.006145458 0.002973752 -0.003598784 0.001720778 0.015083379 0.010840631 -0.012596323 -0.004424670 -0.002915754 0.010815495 -0.007814135 -0.001969160 0.048112772 0.012174891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.594816301659 -856.594838031065 -0.000021729406 -856.594837697383 0.000000333682 -856.594838169581 -0.000000472198 -856.594838228925 -0.000000059344 -856.594838235365 -0.000000006440 -856.594838236183 -0.000000000819 -856.594838236276 -0.000000000092 -856.594838236276 0.000000000000 -856.594838236 9 8.525939189847e+02 -4.629689957188e+03 1.607128612949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820647 -18.775115 -18.754289 -18.736222 -14.048225 -14.023842 -13.972800 -10.046469 -10.017986 -10.000393 -9.961760 -9.959211 -9.946153 -9.915489 -9.900438 -9.885183 -9.879348 -1.026439 -0.966989 -0.948045 -0.945784 -0.864600 -0.849410 -0.804283 -0.738484 -0.714404 -0.667841 -0.640921 -0.616297 -0.596621 -0.574869 -0.552980 -0.529602 -0.514006 -0.496024 -0.478834 -0.454349 -0.450200 -0.432704 -0.424760 -0.417764 -0.408635 -0.397533 -0.392267 -0.388000 -0.374997 -0.363938 -0.358363 -0.353200 -0.351803 -0.343247 -0.340127 -0.338829 -0.337225 -0.331310 -0.320760 -0.303141 -0.295287 -0.292099 -0.283971 -0.247628 -0.243872 -0.229132 -0.216260 -0.202529 -0.176487 -0.061243 -0.043714 -0.029733 0.027907 0.043448 0.063895 0.079037 0.091428 0.095789 0.106064 0.111398 0.113520 0.116854 0.124271 0.125883 0.134891 0.139096 0.150158 0.153777 0.157572 0.162014 0.162626 0.170722 0.175551 0.180347 0.182479 0.188417 0.193783 0.201583 0.206823 0.210374 0.212892 0.221616 0.244099 0.255416 0.261243 0.266753 0.270642 0.278602 0.280438 0.288858 0.303857 0.318892 0.321326 0.330203 0.336584 0.344862 0.348699 0.349156 0.357319 0.366286 0.372683 0.398117 0.410316 0.419950 0.424074 0.441974 0.448696 0.463982 0.468382 0.475624 0.485030 0.496842 0.501833 0.504478 0.519355 0.525770 0.543291 0.560197 0.584158 0.597992 0.611507 0.612482 0.630013 0.635591 0.684528 0.701857 0.715566 0.724847 0.736995 0.771861 0.787610 0.794683 0.804038 0.811293 0.825402 0.843211 0.848727 0.871561 0.885525 0.906401 0.921451 0.925241 0.948131 0.960581 0.975390 0.991905 1.002403 1.022110 1.036052 1.052724 1.057992 1.076215 1.082813 1.087585 1.114168 1.118593 1.124603 1.144207 1.145564 1.175413 1.185738 1.216411 1.269913 1.286987 1.295889 1.317898 1.350804 1.403794 1.501928 1.526952 1.631428 1.698839 1.702607 1.744155 22.374082 22.389008 22.456118 22.542942 22.568225 22.586877 22.620967 22.637177 22.647817 22.671414 31.457162 31.480650 31.529087 41.451471 41.534667 41.549898 41.565664 29.115988 29.116776 29.117709 29.117650 22.045055 22.044178 22.050008 15.956724 15.958071 15.957213 15.958171 15.957516 15.958321 15.959314 15.956157 15.956710 15.956716 2.505917 2.397996 2.480858 2.834269 2.144695 2.079341 1.827743 1.524316 1.540056 1.592947 1.602140 1.343002 1.626345 1.635787 1.676252 1.768169 1.405980 1.441548 1.349040 1.526725 1.211575 1.251231 1.282118 2.316189 1.413726 1.716106 1.356740 1.214099 1.558197 1.776833 1.349952 1.805368 1.706837 1.604932 1.576641 1.379316 1.369087 1.241271 1.544133 1.482375 1.296467 1.300445 2.286181 2.084756 2.351542 2.310965 2.089714 2.301392 1.633368 2.303230 2.114166 2.190713 1.587227 1.288100 1.337929 1.166260 1.172651 1.601852 1.247565 1.318310 1.738213 1.221809 1.879465 1.441226 1.299633 1.389989 1.347080 1.152617 1.244001 1.179951 1.156475 1.452313 1.367042 1.561380 1.661742 1.293410 1.400493 1.443188 1.444678 1.765213 1.570383 1.394043 1.597247 1.614785 1.846684 1.729407 1.458648 1.601708 1.730419 1.619324 1.455262 1.753302 1.414966 1.653912 1.728377 1.685930 1.779176 1.805283 2.309748 2.090822 2.679391 2.418667 1.844045 2.475865 2.527780 1.829213 1.938919 1.974137 3.029524 2.212690 2.375392 2.286122 2.987894 2.732146 2.388387 2.166208 2.126654 1.998187 2.554024 2.362133 2.131389 2.272520 2.456066 2.258469 2.536944 2.230255 2.312739 2.355439 2.484109 2.639773 2.718917 2.538288 2.659473 2.638616 2.848883 2.766617 2.862560 2.755822 2.933037 3.032690 2.968173 2.994364 2.831968 2.958115 2.801695 2.989586 2.886556 2.736799 2.774187 2.830755 2.830064 2.786538 2.757428 2.798157 2.724715 2.925346 2.761498 2.632668 2.712272 2.876556 2.746826 2.853239 2.763223 2.791408 2.916659 3.230278 2.934847 3.094279 3.542882 3.948188 4.876157 5.147305 5.154878 5.154750 57.409695 57.409124 57.404289 57.404780 57.403837 57.387193 57.392096 57.385228 57.395550 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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 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 N 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 C 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 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13236 0.85938 0.95311 0.88804 1.19445 1.25968 0.99293 0.42300 0.50834 0.21515 1.13251 0.85920 0.97155 0.85932 1.20261 1.13055 1.04560 0.40085 0.40948 0.25795 1.13254 0.85913 0.97776 0.85308 1.04990 1.02059 1.30374 0.21295 0.36721 0.44461 1.13249 0.85923 0.96548 0.87857 1.11405 1.20326 1.06730 0.36050 0.44550 0.29704 1.15916 0.83107 0.82271 0.74381 0.99506 1.08614 1.03434 0.18873 0.34332 0.19598 1.15919 0.83109 0.82693 0.71091 1.04591 1.03935 1.02027 0.30142 0.22813 0.20095 1.15922 0.83134 0.82515 0.75133 1.10939 1.06652 0.92585 0.39711 0.33242 0.19728 1.17438 0.81411 0.72819 0.55910 0.88880 0.82882 0.87792 0.07182 0.00618 0.10189 1.17432 0.81406 0.73318 0.60739 0.80747 0.90911 0.89560 0.02475 0.08274 0.07087 1.17424 0.81433 0.72355 0.70192 0.87890 0.91455 0.91763 0.14619 0.21580 0.21958 1.17424 0.81432 0.72254 0.70835 0.91469 0.89077 0.90435 0.21839 0.18134 0.19112 1.17434 0.81405 0.72915 0.61633 0.81072 0.82600 0.96296 0.05357 0.03763 0.18076 1.17455 0.81410 0.78808 0.25474 0.86603 0.78121 0.83199 0.08196 0.14405 0.04412 1.17469 0.81383 0.80940 0.27200 0.85266 0.71587 0.84966 0.08915 0.18723 0.10797 1.17421 0.81433 0.72301 0.71281 0.92558 0.88297 0.91371 0.22905 0.17493 0.18474 1.17457 0.81418 0.79586 0.22476 0.83715 0.82642 0.80952 0.08315 0.09410 0.07037 1.17429 0.81428 0.73007 0.64670 0.89540 0.89754 0.85504 0.16266 0.17658 0.09985 0.51440 0.24090 0.50458 0.21037 0.46948 0.13451 0.50829 0.24745 0.51048 0.26833 0.51000 0.28272 0.50989 0.25279 0.51048 0.27451 0.51081 0.27079 0.51035 0.21671 0.50623 0.25307 0.50780 0.24945 0.50909 0.26801 0.49291 0.19303 0.47057 0.14281 0.51314 0.27017 0.50791 0.27606 0.50258 0.22071 0.48821 0.19524 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 H H H H -0.426440 -0.269620 -0.221515 -0.323431 -0.400312 -0.364155 -0.595606 -0.051210 -0.119485 -0.706696 -0.720097 -0.205511 0.219171 0.127549 -0.735336 0.269934 -0.452417 0.244705 0.285050 0.396013 0.244260 0.221196 0.207284 0.237314 0.215012 0.218399 0.272935 0.240701 0.242751 0.222906 0.314061 0.386618 0.216692 0.216023 0.276705 0.316553 0.00000 -1.25636150e+00 -5.20503128e-01 6.07982205e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1934 -1.3230 0.1545 3.4600 -110.2306 -94.6011 -104.0814 0.3539 -12.4886 -1.8253 -7.2595 8.3700 -1.1104 0.3539 -12.4886 -1.8253 -79.5848 -11.4507 2.8930 -32.6461 -9.5757 57.3553 17.9799 -22.5400 3.2481 -15.9352 -4207.0085 -1505.2364 -907.9641 358.6263 -153.1052 278.6814 -165.7247 -205.6470 -164.4615 -786.6917 -775.9935 -431.4703 -22.1016 -4.7864 76.1497 0 -856.5948382 5.575E-9 1.365E-5 -5.3972974,6.2228545,-0.8255571,0.2631526,-9.2849527,-1.3570721 C01 [X(C10H19N3O4)] -1.2563615 -0.5205031 0.0607982 @ -0.000018666 -0.000011664 -0.000000910 -0.000006731 -0.000005768 -0.000019427 -0.000004194 -0.000007734 -0.000001801 0.000026722 -0.000011660 -0.000039132 0.000036089 0.000006034 -0.000017354 -0.000020277 -0.000004351 -0.000025543 -0.000004929 0.000011935 0.000003060 -0.000007593 0.000012373 -0.000011693 0.000008080 -0.000017475 0.000005889 -0.000001386 0.000009661 -0.000003424 0.000004933 -0.000005483 0.000002523 0.000009619 -0.000003619 0.000005521 0.000013631 0.000021113 0.000016165 0.000008122 0.000033966 -0.000005560 -0.000006527 -0.000004131 -0.000008088 -0.000053148 0.000016192 0.000059589 0.000018869 -0.000007394 0.000009466 0.000003256 -0.000000635 -0.000003862 0.000000520 -0.000005903 -0.000007721 -0.000033629 -0.000011368 -0.000001708 0.000008307 0.000000648 -0.000010448 0.000009939 0.000001953 -0.000010943 0.000005643 0.000003732 -0.000004919 0.000000961 0.000000100 -0.000001452 0.000004287 0.000001263 0.000002829 -0.000006256 -0.000000483 -0.000002897 -0.000003717 -0.000004661 0.000000231 0.000004434 0.000003383 0.000001415 0.000000037 -0.000000806 0.000002051 -0.000000806 0.000001312 0.000003522 0.000011816 -0.000002154 0.000020024 -0.000004198 0.000000984 0.000000778 0.000000559 -0.000000967 0.000006153 -0.000002994 -0.000004810 0.000011309 -0.000005041 -0.000011318 0.000018481 0.000004269 -0.000002264 0.000007876 226.1246999999999 AuxInfo=1/0/N:10,11,15,17,8,12,16,9,13,14,7,6,5,4,2,1,3/E:(1,2)/CRV:7.3,9.3,10.3,14.1,15.1,17.1/rA:36OO1O1O1NNNCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s8;s6;s2s5s12;s1s3s9;s12;s4s6;s7s16;s8;s9;s5;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s6;s1;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000129439 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1246999999999 0 1 AuxInfo=1/0/N:10,11,15,17,8,12,16,9,13,14,7,6,5,4,2,1,3/E:(1,2)/CRV:7.3,9.3,10.3,14.1,15.1,17.1/rA:36OO1O1O1NNNCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s8;s6;s2s5s12;s1s3s9;s12;s4s6;s7s16;s8;s9;s5;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s6;s1;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14956.inp" -scrdir="/scratch/" chk=000129439-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 000129439 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000308 0.000061 0.077371 0.028752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.741531e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.3725980845 208 484 208 66 66 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1246999999999 AuxInfo=1/0/N:10,11,15,17,8,12,16,9,13,14,7,6,5,4,2,1,3/E:(1,2)/CRV:7.3,9.3,10.3,14.1,15.1,17.1/rA:36OO1O1O1NNNCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s8;s6;s2s5s12;s1s3s9;s12;s4s6;s7s16;s8;s9;s5;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s6;s1;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.832846 0.000000 2.320404 5.121818 0.000000 3.818454 4.555570 5.801953 0.000000 2.633262 2.332710 3.651154 2.923431 0.000000 5.244240 3.361815 6.717878 2.319944 3.114113 0.000000 6.235950 6.662110 8.153108 2.749777 5.437400 3.663031 0.000000 3.435399 3.402237 3.191671 4.553545 2.527961 4.778287 6.393455 0.000000 2.430689 2.834199 2.469208 4.117305 1.468704 4.446466 6.476717 1.579813 0.000000 4.332918 4.349320 3.185236 6.079281 3.871614 6.255688 7.860663 1.543819 2.586442 0.000000 3.394549 4.537547 3.728481 4.106512 3.130459 4.875525 5.522990 1.544968 2.593230 2.561573 0.000000 4.744441 2.486230 6.055124 2.846567 2.461564 1.484008 4.911128 4.605952 3.849999 5.985936 5.072472 0.000000 3.973158 1.271288 4.800949 3.344113 1.375883 2.495504 5.636856 3.270372 2.471883 4.531419 4.071994 1.558852 0.000000 1.402355 4.241564 1.249589 4.573798 2.472736 5.499505 6.989124 2.557195 1.522633 3.151204 3.035016 4.884137 3.719487 0.000000 6.098871 2.850329 7.194860 4.282212 3.756025 2.478086 6.026505 5.758185 4.996657 6.996760 6.422818 1.533634 2.548242 6.109111 0.000000 4.831508 4.296298 6.576276 1.277163 3.296875 1.375022 2.440300 4.764100 4.549434 6.302120 4.433929 2.502955 3.245576 5.340663 3.748218 0.000000 6.017942 5.474959 7.718936 2.458927 4.643346 2.475590 1.460618 5.594542 5.729637 7.073923 4.987456 3.877964 4.581842 6.525435 4.905473 1.536034 0.000000 4.240011 2.784160 4.176612 4.535583 2.606611 4.239413 6.205842 1.108161 2.129965 2.161618 2.172922 4.163134 2.870793 3.451255 5.162963 4.446699 5.201408 0.000000 3.245100 2.509605 2.704794 4.983189 2.092313 4.935596 7.389244 2.171274 1.106375 2.685867 3.511502 4.108613 2.600048 2.136756 4.972248 5.295820 6.525200 2.465970 0.000000 2.276124 3.239350 3.924288 2.088234 1.031380 2.979338 4.731225 3.100493 2.174522 4.517473 3.222590 2.565793 2.083052 2.675851 4.030805 2.785652 4.158445 3.304303 2.993875 0.000000 4.066407 5.130800 2.546730 6.437092 4.291939 6.937114 8.296810 2.204431 2.887046 1.104073 2.856614 6.608087 5.172999 2.878494 7.700784 6.851415 7.665373 3.096571 3.059349 4.805980 0.000000 4.841847 4.062913 3.467270 6.621420 4.093341 6.510260 8.550988 2.200310 2.817037 1.105547 3.525760 6.052479 4.518231 3.529202 6.864097 6.772077 7.647290 2.494291 2.457940 4.908109 1.785393 0.000000 5.225670 5.003178 4.185286 6.599697 4.682231 6.697580 8.056240 2.183775 3.543702 1.105585 2.789656 6.626292 5.242045 4.152820 7.619075 6.698797 7.258242 2.511090 3.701751 5.278738 1.790039 1.787787 0.000000 3.225780 4.422562 4.218464 3.063202 2.780499 4.048496 4.455486 2.208744 2.790835 3.530252 1.105512 4.409957 3.702083 3.272651 5.845100 3.425344 3.979761 2.558818 3.821130 2.590125 3.855749 4.383309 3.822759 0.000000 4.487809 5.121857 4.657567 4.779316 4.054923 5.349499 5.718472 2.186416 3.544881 2.835376 1.105287 5.748253 4.799000 4.087831 7.027989 4.900853 5.156001 2.487689 4.338308 4.184900 3.252942 3.828474 2.612568 1.789420 0.000000 3.076675 5.343417 3.263820 4.593027 3.674771 5.721257 6.054845 2.203394 2.944373 2.802138 1.106609 5.823176 4.817564 2.806765 7.225000 5.156188 5.737750 3.103796 3.876414 3.634140 2.650385 3.837130 3.102567 1.789515 1.782697 0.000000 4.332044 3.275968 5.924648 2.530262 2.578245 2.083967 4.851278 5.003437 4.020607 6.404030 5.332733 1.106214 2.174310 4.740157 2.186572 2.618832 4.105247 4.783462 4.376666 2.343270 6.870097 6.535135 7.136165 4.591094 6.133866 5.916712 0.000000 6.646211 2.629988 7.499434 4.883619 4.111304 2.801033 6.413592 5.710409 5.179282 6.844535 6.478715 2.183955 2.763628 6.465517 1.104012 4.168153 5.136172 4.946268 5.052281 4.562773 7.664535 6.633775 7.359429 6.008444 6.950338 7.378864 3.103977 0.000000 6.123495 2.956044 7.059102 4.915521 3.947092 3.431174 6.926065 6.041404 5.064550 7.160459 6.865438 2.173286 2.809414 6.068164 1.102328 4.603424 5.880366 5.547564 4.861128 4.308154 7.792334 6.906627 7.889609 6.379246 7.565083 7.580146 2.510463 1.771489 0.000000 6.797974 3.932949 8.104054 4.498113 4.605493 2.703872 5.898200 6.680472 5.940349 7.987852 7.190147 2.182529 3.513545 6.974781 1.104272 3.876441 4.871094 6.088252 6.006392 4.690084 8.680089 7.915460 8.579642 6.496623 7.768854 7.986689 2.550014 1.809333 1.791491 0.000000 6.189271 3.662811 7.523940 3.231092 3.925884 1.022439 3.966119 5.303373 5.157013 6.712095 5.443178 2.160684 3.102220 6.335584 2.596935 2.083004 2.614478 4.590896 5.552137 3.926946 7.498324 6.912476 7.039461 4.679908 5.754233 6.381276 2.942634 2.585873 3.674796 2.681796 0.000000 0.995060 5.780673 2.402148 4.577061 3.620580 6.174219 6.870591 4.212393 3.295840 4.902354 4.056639 5.674930 4.946388 1.973789 7.009452 5.676790 6.807161 5.110159 4.016293 3.228754 4.429802 5.434301 5.780860 3.967247 5.105899 3.497397 5.172697 7.598721 6.977372 7.675682 7.136157 0.000000 6.941914 5.768140 8.607819 3.287974 5.317948 2.606541 2.134169 6.380503 6.485205 7.844127 5.925897 4.066531 4.989738 7.398122 4.776212 2.171517 1.110271 5.845473 7.171793 4.930288 8.518647 8.323220 8.007220 4.966078 6.046707 6.745682 4.398346 4.923763 5.824688 4.554503 2.367336 7.764206 0.000000 6.072139 5.351307 7.521930 3.001586 4.640568 2.877919 2.173629 5.076490 5.508936 6.465827 4.407734 4.247570 4.618343 6.394331 5.297512 2.138252 1.119664 4.620326 6.303586 4.311493 7.115198 7.081613 6.507228 3.520716 4.374278 5.241809 4.659887 5.336484 6.276382 5.436227 2.887956 6.883313 1.787283 0.000000 6.937606 7.442989 8.777541 3.673738 6.243537 4.529200 1.020041 6.904081 7.168707 8.302026 5.891753 5.839261 6.478183 7.662037 6.935113 3.349827 2.116739 6.718182 8.110796 5.566946 8.731825 9.057762 8.379178 4.886732 5.921653 6.393544 5.842487 7.238582 7.868117 6.807131 4.712985 7.528567 2.641057 2.457324 0.000000 5.472902 6.579328 7.498532 2.250967 5.043872 3.806459 1.025200 6.086870 6.039442 7.549485 5.160805 4.833410 5.457265 6.357273 6.093337 2.454904 2.082800 6.067502 7.007209 4.214177 7.867128 8.274893 7.836059 4.070970 5.502606 5.543643 4.591009 6.598044 6.882483 6.045020 4.343590 6.028120 2.942183 2.734201 1.722519 0.000000 C10H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1246999999999 AuxInfo=1/0/N:10,11,15,17,8,12,16,9,13,14,7,6,5,4,2,1,3/E:(1,2)/CRV:7.3,9.3,10.3,14.1,15.1,17.1/rA:36OO1O1O1NNNCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s8;s6;s2s5s12;s1s3s9;s12;s4s6;s7s16;s8;s9;s5;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s6;s1;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5755449 0.2905074 0.2445575 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= 9870 NPrTT= 49869 LenC2= 8970 LenP2D= 28883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.39D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -856.097732348483 -856.230853674929 -0.133121326446 -856.317459814304 -0.086606139374 -855.590242768093 0.727217046211 -856.545390991873 -0.955148223780 -856.586562320756 -0.041171328882 -856.593766381529 -0.007204060773 -856.594575166658 -0.000808785129 -856.594599991208 -0.000024824551 -856.594603509151 -0.000003517943 -856.594785775397 -0.000182266246 -856.594785686617 0.000000088779 -856.594786093730 -0.000000407112 -856.594786242008 -0.000000148278 -856.594786261853 -0.000000019845 -856.594786263359 -0.000000001507 -856.594786263566 -0.000000000207 -856.594786263616 -0.000000000050 -856.594786264 18 8.525941742346e+02 -4.629690383046e+03 1.607128824464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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=240812827. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.37D-15 1.00D-09 XBig12= 1.83D+02 5.06D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.37D-15 1.00D-09 XBig12= 1.10D+02 4.44D+00. 108 vectors produced by pass 2 Test12= 9.37D-15 1.00D-09 XBig12= 1.73D-01 4.94D-02. 108 vectors produced by pass 3 Test12= 9.37D-15 1.00D-09 XBig12= 9.66D-05 7.08D-04. 61 vectors produced by pass 4 Test12= 9.37D-15 1.00D-09 XBig12= 7.73D-09 1.24D-05. 6 vectors produced by pass 5 Test12= 9.37D-15 1.00D-09 XBig12= 1.09D-12 1.66D-07. 1 vectors produced by pass 6 Test12= 9.37D-15 1.00D-09 XBig12= 3.72D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.392 -0.087 146.747 -3.264 8.577 122.823 238.579 0.169 247.733 -12.090 48.212 221.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2453.300S Wed Jul 5 15:39:51 2017 -18.82065 -18.77511 -18.75428 -18.73622 -14.04823 -14.02383 -13.97280 -10.04647 -10.01798 -10.00038 -9.96176 -9.95921 -9.94615 -9.91548 -9.90044 -9.88517 -9.87935 -1.02644 -0.96699 -0.94804 -0.94578 -0.86460 -0.84941 -0.80428 -0.73848 -0.71441 -0.66784 -0.64092 -0.61629 -0.59662 -0.57487 -0.55298 -0.52960 -0.51400 -0.49602 -0.47883 -0.45435 -0.45020 -0.43270 -0.42476 -0.41776 -0.40863 -0.39753 -0.39227 -0.38800 -0.37499 -0.36393 -0.35836 -0.35320 -0.35180 -0.34325 -0.34012 -0.33883 -0.33722 -0.33131 -0.32076 -0.30314 -0.29528 -0.29210 -0.28397 -0.24763 -0.24387 -0.22913 -0.21625 -0.20253 -0.17648 -0.06124 -0.04371 -0.02973 0.02791 0.04345 0.06390 0.07903 0.09143 0.09579 0.10607 0.11141 0.11352 0.11686 0.12427 0.12588 0.13490 0.13910 0.15015 0.15379 0.15758 0.16202 0.16262 0.17074 0.17555 0.18034 0.18249 0.18842 0.19379 0.20159 0.20683 0.21039 0.21290 0.22164 0.24411 0.25543 0.26125 0.26676 0.27067 0.27862 0.28045 0.28887 0.30386 0.31890 0.32134 0.33023 0.33660 0.34487 0.34871 0.34919 0.35733 0.36629 0.37270 0.39814 0.41032 0.41996 0.42409 0.44201 0.44870 0.46402 0.46839 0.47564 0.48505 0.49688 0.50183 0.50448 0.51937 0.52581 0.54330 0.56022 0.58418 0.59801 0.61152 0.61250 0.63002 0.63562 0.68452 0.70186 0.71558 0.72486 0.73700 0.77188 0.78766 0.79469 0.80404 0.81131 0.82542 0.84323 0.84872 0.87160 0.88553 0.90641 0.92145 0.92524 0.94813 0.96058 0.97539 0.99191 1.00242 1.02213 1.03607 1.05273 1.05799 1.07623 1.08283 1.08760 1.11417 1.11860 1.12460 1.14421 1.14557 1.17543 1.18574 1.21641 1.26993 1.28699 1.29590 1.31792 1.35081 1.40380 1.50194 1.52696 1.63146 1.69887 1.70262 1.74417 22.37409 22.38901 22.45613 22.54295 22.56822 22.58688 22.62097 22.63717 22.64782 22.67142 31.45716 31.48065 31.52910 41.45147 41.53467 41.54990 41.56567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 H H H H -0.426451 -0.269673 -0.221583 -0.323490 -0.400329 -0.364132 -0.595605 -0.051283 -0.119647 -0.706593 -0.719894 -0.205519 0.219379 0.127705 -0.735423 0.270066 -0.452542 0.244658 0.285088 0.395955 0.244239 0.221179 0.207256 0.237235 0.214989 0.218361 0.272931 0.240728 0.242771 0.222923 0.314062 0.386602 0.216716 0.216056 0.276703 0.316562 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 O O O O N N N C C C C C C C C C C -0.039849 -0.269673 -0.221583 -0.323490 -0.004373 -0.050070 -0.002339 0.193374 0.165442 -0.033919 -0.049310 0.067412 0.219379 0.127705 -0.029002 0.270066 -0.019770 0.00000 -1.12703161e+00 -6.06971239e-01 4.62938013e-01 1.53391839e+02 -8.73072526e-02 1.46746994e+02 -3.26430015e+00 8.57706509e+00 1.22823460e+02 -13.9859 -0.0008 -0.0006 -0.0004 1.0568 3.9235 17.0644 33.7659 50.5166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1860 33.6157 50.4980 58.2398 65.0547 74.2991 88.4657 89.5905 127.3142 149.3115 156.4516 193.0646 210.8486 220.1556 240.5351 241.7272 253.0674 271.5060 284.7690 316.4628 322.0852 335.5609 400.2218 410.8536 440.9249 460.2080 530.7489 537.4629 562.3145 593.1494 596.8460 619.0776 643.3090 680.0841 690.0740 745.3323 746.0011 805.2768 838.0092 890.6042 897.4426 918.2309 934.6139 937.6196 962.2148 994.4112 1032.2438 1052.6038 1081.0784 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1.2127 1.2231 1.2121 1.0640 1.0524 1.0557 1.2041 1.0787 1.0525 1.0942 1.6994 1.7852 2.8702 4.4969 1.5038 8.7451 1.0711 1.0862 1.0361 1.0361 1.0842 1.0361 1.0848 1.0835 1.0991 1.0999 1.0993 1.0993 1.1011 1.0987 1.0812 1.0470 1.0643 1.0781 1.0972 0.0006 0.0031 0.0096 0.0062 0.0157 0.0126 0.0179 0.0212 0.0349 0.0454 0.0685 0.0239 0.0302 0.0750 0.0498 0.0405 0.0688 0.1859 0.1724 0.3015 0.3066 0.1978 0.3342 0.4777 0.3029 0.4340 0.3504 0.4572 0.2359 0.5675 0.3532 0.3854 0.9308 1.0011 0.9322 0.3896 1.9633 1.6376 1.2454 1.1679 2.0571 0.7021 1.3993 0.8696 0.8138 1.1116 1.1015 1.1861 3.0135 1.4602 1.3741 1.6197 1.5036 1.8318 1.4407 1.6947 1.1378 1.7664 1.2162 1.5441 1.7021 1.2214 1.7223 1.3918 1.5261 1.8357 1.6985 1.3692 1.3972 1.4046 1.3324 1.3367 1.3456 1.5436 1.3902 1.3641 1.4255 2.2163 2.3724 4.1911 6.9306 2.3856 14.2499 5.1588 5.6091 5.4005 5.4283 5.7369 5.4885 5.8234 5.8552 6.0942 6.1210 6.1333 6.1771 6.2289 6.2490 7.3687 7.4535 7.7742 7.9579 8.4890 0.3107 0.4259 1.6299 5.5750 6.4657 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