Gaussian 09 GINC-KIMIK2020 CBGUSER 000096814 EM64L-G09RevD.01 28-Jun-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 220.13999999999993 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,7,9,8,6,10,11,5,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,15.1,17.1/rA:33OO1O1NNCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s2s4s9;s1s3s6;s8;s8;s9;s12;s13;s15s16;s6;s7;s7;s4;s9;s12;s13;s14;s14;s14;s15;s16;s5;s5;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26957.inp" -scrdir="/scratch/" chk=000096814.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 000096814 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 13 13 14 14 14 15 15 16 16 17 11 33 10 11 6 10 21 9 30 31 7 11 18 8 19 20 12 13 10 14 22 15 23 16 24 25 26 27 17 28 17 29 32 1.3546 0.9809 1.2293 1.2267 1.4445 1.3884 1.0159 1.4607 1.0196 1.0199 1.5343 1.5216 1.0968 1.5098 1.0991 1.0983 1.3858 1.3859 1.5234 1.5236 1.0957 1.3951 1.0862 1.3949 1.0863 1.0956 1.0961 1.0953 1.395 1.086 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 10 9 9 30 4 4 4 7 7 11 6 6 6 8 8 19 7 7 12 5 5 5 10 10 14 2 2 4 1 1 3 8 8 15 8 8 16 9 9 9 25 25 26 12 12 17 13 13 17 15 15 16 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 33 10 21 21 30 31 31 7 11 18 11 18 18 8 19 20 19 20 20 12 13 13 10 14 22 14 22 22 4 9 9 3 6 6 15 23 23 16 24 24 25 26 27 26 27 27 17 28 28 17 29 29 16 32 32 111.957 122.825 117.7598 119.3453 109.4886 109.8518 105.72 111.1291 111.1424 108.5052 109.9686 109.8095 106.148 112.9588 110.0361 110.1451 109.151 109.3131 104.9208 119.3673 119.329 121.3037 108.3133 110.2419 108.3687 110.2861 109.6899 109.9001 124.7097 123.2515 112.0359 122.1955 114.8298 122.9739 119.3513 121.1649 119.4835 119.3428 121.3173 119.3398 110.6042 111.6074 111.1937 107.1864 107.8538 108.2247 120.004 120.001 119.9949 120.0193 119.994 119.9867 119.9789 120.0112 120.0099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 10 10 10 21 21 21 6 6 21 21 30 30 30 31 31 31 4 4 4 11 11 11 18 18 18 4 4 7 7 18 18 6 6 19 19 20 20 7 7 13 13 7 7 12 12 5 5 14 14 22 22 5 5 5 10 10 10 22 22 22 8 8 23 23 8 8 24 24 12 12 28 28 13 13 29 29 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 11 11 6 6 6 6 6 6 10 10 10 10 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 6 7 11 18 7 11 18 2 9 2 9 10 14 22 10 14 22 8 19 20 8 19 20 8 19 20 1 3 1 3 1 3 12 13 12 13 12 13 15 23 15 23 16 24 16 24 2 4 2 4 2 4 25 26 27 25 26 27 25 26 27 17 28 17 28 17 29 17 29 16 32 16 32 15 32 15 32 -0.1154 -179.79 121.2737 -115.9069 0.445 -61.7908 61.0285 177.3805 -0.0052 -179.403 -176.8941 3.7081 -179.6808 59.5691 -60.7431 64.64 -56.1101 -176.4223 -58.17 64.0874 179.283 178.3369 -59.4057 55.7899 61.8878 -175.8549 -60.6593 -4.8732 175.4551 118.6121 -61.0596 -122.6641 57.6642 -90.0174 90.0012 147.2308 -32.7506 32.993 -146.9884 179.9928 0.1585 -0.0261 -179.8605 179.9959 0.1637 0.0149 -179.8173 -31.5192 147.8888 89.2035 -91.3885 -149.6183 29.7897 -179.4763 61.2854 -59.6694 60.9628 -58.2755 -179.2303 -60.0901 -179.3283 59.7168 0.0058 -179.9359 179.8429 -0.0987 0.0167 -179.9939 179.8523 -0.1583 0.0254 -179.9888 179.9671 -0.0472 -0.0367 179.9775 179.9739 -0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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= 9045 NPrTT= 46158 LenC2= 8271 LenP2D= 27123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.00D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00108 0.00132 0.00351 0.00460 0.00589 0.00670 0.00931 0.01690 0.02024 0.02082 0.02157 0.02159 0.02182 0.02192 0.02228 0.02267 0.02368 0.02502 0.02767 0.03831 0.03958 0.04227 0.04807 0.05139 0.05248 0.05472 0.05519 0.05726 0.05798 0.06498 0.06582 0.09454 0.13000 0.15227 0.15780 0.15907 0.15962 0.15988 0.16000 0.16016 0.16039 0.16104 0.16176 0.16253 0.16358 0.17595 0.17843 0.18287 0.18905 0.21882 0.21997 0.22492 0.23255 0.23810 0.24272 0.25126 0.25541 0.26415 0.28485 0.29174 0.29596 0.31463 0.31893 0.32819 0.33865 0.33989 0.34064 0.34141 0.34264 0.34290 0.34619 0.35247 0.35274 0.35288 0.35349 0.35494 0.37578 0.40067 0.42604 0.43195 0.44060 0.44394 0.45113 0.45257 0.46538 0.47440 0.48050 0.49150 0.50795 0.51539 0.86973 0.92293 RFO step: Lambda=-1.40841618D-08. 1 2 3 0.00130739 0.00000183 0.00000000 0.00000126 0.00000002 0.00000002 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 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 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 2.65150 1.88192 2.40262 2.35854 2.75968 2.61170 1.92981 2.76811 1.93068 1.93877 2.94919 2.89595 2.09038 2.88305 2.09438 2.09385 2.68010 2.68170 2.91281 2.95289 2.10017 2.67078 2.07072 2.66886 2.07449 2.09138 2.08764 2.08950 2.67087 2.07046 2.67196 2.07106 2.07059 1.90246 2.12931 2.06692 2.08006 2.01102 1.96566 1.99877 1.98583 1.97356 1.85133 1.88158 1.90768 1.85899 2.01325 1.90304 1.85934 1.90867 1.91754 1.85515 2.14239 2.07038 2.06925 1.87932 1.99228 1.92121 1.89625 1.88835 1.88395 2.13719 2.13275 2.01269 2.13350 1.96802 2.18073 2.10271 2.10588 2.07439 2.11258 2.08406 2.08654 1.95627 1.92099 1.91237 1.89437 1.88583 1.89261 2.10367 2.08433 2.09514 2.09405 2.09221 2.09693 2.08404 2.09955 2.09956 -0.02231 -3.11961 2.16968 -1.95917 0.07197 -1.09891 1.05543 3.08657 -0.10275 3.00392 -3.11642 -0.00975 2.77369 0.66695 -1.45460 0.43681 -1.66994 2.49170 -1.00072 1.15423 -3.13353 3.07887 -1.04937 0.94606 1.06492 -3.06332 -1.06789 -0.23873 2.94857 1.97207 -1.12382 -2.26533 0.92197 -0.54371 2.65047 -2.69567 0.49850 1.55763 -1.53138 -3.07910 0.08456 0.00994 -3.10958 3.07878 -0.05814 -0.01246 3.13380 -0.47551 2.70090 1.69054 -1.41622 -2.55154 0.62488 -3.11751 1.05560 -1.02410 1.06838 -1.04169 -3.12139 -0.97553 -3.08561 1.11788 -0.00073 -3.13306 3.11919 -0.01314 0.00571 -3.13947 -3.14056 -0.00256 -0.00620 -3.13965 3.12608 -0.00738 0.00372 3.13718 -3.13427 -0.00082 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00000 0.00003 -0.00004 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00013 0.00007 0.00005 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00006 0.00010 -0.00004 0.00002 0.00005 0.00001 -0.00004 0.00013 -0.00015 0.00021 -0.00003 -0.00015 -0.00013 0.00003 0.00007 0.00005 -0.00001 -0.00001 -0.00002 0.00007 -0.00003 0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00014 -0.00012 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00014 -0.00043 0.00093 0.00129 0.00109 0.00088 0.00125 0.00105 -0.00017 -0.00010 -0.00014 -0.00007 0.00014 0.00017 0.00014 0.00006 0.00009 0.00006 -0.00060 -0.00059 -0.00055 -0.00091 -0.00090 -0.00086 -0.00083 -0.00083 -0.00079 0.00240 0.00210 0.00261 0.00231 0.00261 0.00231 0.00017 -0.00003 0.00018 -0.00002 0.00017 -0.00004 -0.00023 -0.00045 -0.00002 -0.00024 0.00020 0.00017 0.00000 -0.00003 -0.00051 -0.00058 -0.00053 -0.00060 -0.00053 -0.00060 -0.00024 -0.00018 -0.00018 -0.00022 -0.00017 -0.00017 -0.00020 -0.00015 -0.00015 0.00001 -0.00010 0.00023 0.00012 0.00003 -0.00002 0.00006 0.00001 0.00002 -0.00004 0.00013 0.00007 -0.00004 0.00002 0.00001 0.00007 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00006 -0.00004 0.00004 -0.00001 -0.00004 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00005 0.00004 0.00000 -0.00003 -0.00005 -0.00005 0.00000 -0.00002 -0.00002 0.00005 0.00001 -0.00002 -0.00001 0.00005 -0.00006 -0.00002 0.00008 -0.00005 -0.00005 0.00007 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00004 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00016 0.00014 0.00019 0.00014 0.00014 0.00019 0.00014 -0.00012 -0.00015 -0.00012 -0.00015 -0.00005 -0.00003 -0.00001 0.00010 0.00013 0.00014 0.00024 0.00024 0.00018 0.00022 0.00023 0.00017 0.00022 0.00022 0.00016 0.00080 0.00066 0.00083 0.00068 0.00085 0.00071 -0.00014 -0.00011 -0.00019 -0.00016 -0.00016 -0.00013 -0.00001 -0.00004 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0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00003 -0.00016 -0.00059 0.00106 0.00148 0.00123 0.00102 0.00144 0.00118 -0.00029 -0.00025 -0.00025 -0.00022 0.00009 0.00014 0.00012 0.00016 0.00022 0.00020 -0.00036 -0.00035 -0.00037 -0.00068 -0.00068 -0.00069 -0.00062 -0.00061 -0.00063 0.00320 0.00276 0.00344 0.00299 0.00346 0.00302 0.00003 -0.00015 0.00000 -0.00018 0.00000 -0.00017 -0.00024 -0.00049 -0.00006 -0.00031 0.00023 0.00022 0.00007 0.00005 -0.00073 -0.00077 -0.00075 -0.00079 -0.00077 -0.00081 -0.00033 -0.00027 -0.00028 -0.00032 -0.00026 -0.00026 -0.00031 -0.00025 -0.00025 -0.00001 -0.00006 0.00023 0.00018 0.00000 0.00000 0.00001 0.00002 0.00008 -0.00003 0.00013 0.00002 -0.00007 0.00003 -0.00008 0.00003 2.65142 1.88193 2.40264 2.35858 2.75966 2.61171 1.92980 2.76813 1.93068 1.93877 2.94905 2.89600 2.09044 2.88302 2.09439 2.09382 2.68014 2.68165 2.91276 2.95289 2.10018 2.67074 2.07071 2.66889 2.07449 2.09137 2.08763 2.08949 2.67090 2.07046 2.67193 2.07106 2.07058 1.90236 2.12920 2.06706 2.08003 2.01100 1.96566 1.99872 1.98580 1.97366 1.85115 1.88185 1.90766 1.85882 2.01311 1.90312 1.85936 1.90870 1.91761 1.85510 2.14232 2.07052 2.06920 1.87934 1.99229 1.92122 1.89619 1.88837 1.88396 2.13715 2.13275 2.01274 2.13349 1.96818 2.18060 2.10275 2.10589 2.07434 2.11261 2.08409 2.08648 1.95626 1.92095 1.91238 1.89435 1.88588 1.89263 2.10367 2.08435 2.09513 2.09406 2.09217 2.09695 2.08402 2.09955 2.09959 -0.02247 -3.12020 2.17074 -1.95769 0.07320 -1.09789 1.05686 3.08776 -0.10303 3.00367 -3.11668 -0.00997 2.77378 0.66709 -1.45448 0.43697 -1.66972 2.49190 -1.00107 1.15387 -3.13390 3.07819 -1.05004 0.94537 1.06431 -3.06393 -1.06852 -0.23552 2.95133 1.97551 -1.12082 -2.26187 0.92498 -0.54368 2.65032 -2.69568 0.49832 1.55764 -1.53155 -3.07934 0.08407 0.00988 -3.10989 3.07901 -0.05792 -0.01240 3.13386 -0.47625 2.70014 1.68979 -1.41701 -2.55231 0.62407 -3.11784 1.05533 -1.02437 1.06806 -1.04195 -3.12166 -0.97584 -3.08585 1.11763 -0.00074 -3.13312 3.11942 -0.01296 0.00571 -3.13946 -3.14055 -0.00254 -0.00612 -3.13968 3.12620 -0.00736 0.00365 3.13721 -3.13435 -0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.008952 0.001307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.143602e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 13 13 14 14 14 15 15 16 16 17 11 33 10 11 6 10 21 9 30 31 7 11 18 8 19 20 12 13 10 14 22 15 23 16 24 25 26 27 17 28 17 29 32 1.4031 0.9959 1.2714 1.2481 1.4604 1.3821 1.0212 1.4648 1.0217 1.026 1.5606 1.5325 1.1062 1.5256 1.1083 1.108 1.4182 1.4191 1.5414 1.5626 1.1114 1.4133 1.0958 1.4123 1.0978 1.1067 1.1047 1.1057 1.4134 1.0956 1.4139 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 10 9 9 30 4 4 4 7 7 11 6 6 6 8 8 19 7 7 12 5 5 5 10 10 14 2 2 4 1 1 3 8 8 15 8 8 16 9 9 9 25 25 26 12 12 17 13 13 17 15 15 16 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 33 10 21 21 30 31 31 7 11 18 11 18 18 8 19 20 19 20 20 12 13 13 10 14 22 14 22 22 4 9 9 3 6 6 15 23 23 16 24 24 25 26 27 26 27 27 17 28 28 17 29 29 16 32 32 109.003 122.0003 118.426 119.1788 115.2227 112.6242 114.5208 113.78 113.0764 106.0731 107.8069 109.3019 106.512 115.3505 109.0361 106.5324 109.3586 109.867 106.2925 122.7499 118.6241 118.5594 107.677 114.1494 110.0772 108.6471 108.1946 107.9426 122.4522 122.1977 115.3186 122.2408 112.7591 124.9466 120.4764 120.6581 118.8537 121.0418 119.4079 119.5498 112.0863 110.0647 109.5707 108.5392 108.0504 108.4385 120.5317 119.4235 120.0427 119.9801 119.8746 120.145 119.4067 120.2956 120.296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 10 10 10 21 21 21 6 6 21 21 30 30 30 31 31 31 4 4 4 11 11 11 18 18 18 4 4 7 7 18 18 6 6 19 19 20 20 7 7 13 13 7 7 12 12 5 5 14 14 22 22 5 5 5 10 10 10 22 22 22 8 8 23 23 8 8 24 24 12 12 28 28 13 13 29 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 11 11 6 6 6 6 6 6 10 10 10 10 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 6 7 11 18 7 11 18 2 9 2 9 10 14 22 10 14 22 8 19 20 8 19 20 8 19 20 1 3 1 3 1 3 12 13 12 13 12 13 15 23 15 23 16 24 16 24 2 4 2 4 2 4 25 26 27 25 26 27 25 26 27 17 28 17 28 17 29 17 29 16 32 16 32 15 32 15 -1.2784 -178.7406 124.3135 -112.2523 4.1237 -62.9627 60.4715 176.8476 -5.8869 172.112 -178.5578 -0.5588 158.921 38.2132 -83.3425 25.0274 -95.6804 142.7639 -57.3368 66.1324 -179.5381 176.4064 -60.1244 54.2051 61.0156 -175.5152 -61.1857 -13.678 168.9407 112.9913 -64.3899 -129.7939 52.8248 -31.152 151.8608 -154.4508 28.5621 89.2458 -87.7414 -176.4194 4.845 0.5696 -178.1661 176.401 -3.3312 -0.7142 179.5537 -27.245 154.7504 96.8611 -81.1435 -146.1926 35.8028 -178.6202 60.4815 -58.6764 61.2136 -59.6847 -178.8425 -55.8939 -176.7922 64.0499 -0.0419 -179.5111 178.7163 -0.753 0.3272 -179.8781 -179.9411 -0.1464 -0.355 -179.8889 179.1109 -0.4229 0.2134 179.7473 -179.5807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:14,17,15,16,12,13,7,9,8,6,10,11,5,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,15.1,17.1/rA:33OO1O1NNCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s2s4s9;s1s3s6;s8;s8;s9;s12;s13;s15s16;s6;s7;s7;s4;s9;s12;s13;s14;s14;s14;s15;s16;s5;s5;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.250938 0.000000 2.260617 4.816383 0.000000 2.616394 2.320006 3.603277 0.000000 5.786372 2.757879 7.023249 3.587302 0.000000 2.425139 2.878582 2.418995 1.444527 4.834461 0.000000 3.481945 3.996536 3.010572 2.457344 5.622313 1.534289 0.000000 4.763618 3.965530 4.426967 2.960187 5.227374 2.537859 1.509806 0.000000 4.415950 2.426039 5.863062 2.415644 1.460701 3.797298 4.704565 4.654256 0.000000 3.608301 1.229314 4.609478 1.388356 2.419254 2.487664 3.564600 3.653857 1.523400 0.000000 1.354629 3.918322 1.226652 2.446921 5.900182 1.521581 2.502753 3.864856 4.681834 3.515977 0.000000 5.734035 4.298696 4.995654 3.962602 5.812854 3.350796 2.500423 1.385804 5.492817 4.367740 4.657090 0.000000 5.282629 4.318010 5.441670 3.188562 4.785354 3.350210 2.500014 1.385896 4.315347 3.754676 4.677911 2.415973 0.000000 4.364140 3.238506 6.156255 3.225796 2.448499 4.532536 5.676865 5.921164 1.523637 2.500341 4.990914 6.799672 5.685691 0.000000 6.970720 4.919090 6.374884 4.915872 5.981188 4.577286 3.782378 2.400429 5.973344 5.061483 5.970800 1.395101 2.789888 7.402559 0.000000 6.604245 4.936016 6.729914 4.316226 4.988636 4.576706 3.781868 2.400231 4.912507 4.543036 5.986884 2.789653 1.394900 6.394543 2.415919 0.000000 7.345807 5.209565 7.128048 5.062616 5.596558 5.080545 4.281745 2.771939 5.714954 5.138020 6.536767 2.416318 2.416354 7.219695 1.394966 1.394994 0.000000 3.123750 2.429389 2.688937 2.072543 4.851101 1.096827 2.167414 2.805394 4.044762 2.548402 2.108684 3.169820 3.800248 4.799345 4.350556 4.829116 5.056141 0.000000 3.416063 4.715397 3.301070 2.752846 5.974691 2.171978 1.099071 2.139210 4.925554 4.036269 2.741432 3.338805 2.631769 5.811309 4.495265 3.997984 4.756846 3.076770 0.000000 3.904514 4.705151 2.742881 3.402612 6.602016 2.172775 1.098284 2.140695 5.710871 4.461085 2.713979 2.636109 3.338652 6.619976 4.002211 4.495876 4.759400 2.510588 1.742354 0.000000 2.574864 3.206454 3.963311 1.015949 3.837147 2.117993 2.782954 3.347037 2.514611 2.083789 2.769489 4.549896 3.272052 3.180701 5.462824 4.454924 5.423602 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29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 1.13227 0.85946 0.95169 0.85839 1.04967 1.21358 1.21832 0.24642 0.41460 0.45239 1.13245 0.85924 0.97210 0.83826 1.04946 1.29602 1.05985 0.37462 0.44399 0.20392 1.13249 0.85919 0.97483 0.84125 1.25593 1.07458 1.06644 0.43609 0.21802 0.35962 1.15912 0.83111 0.82145 0.71684 1.17664 0.96891 0.98442 0.46578 0.11856 0.14722 1.15940 0.83097 0.84759 0.78362 1.20899 0.90606 0.94700 0.53842 0.14403 0.13787 1.17426 0.81404 0.73621 0.56702 0.87747 0.79576 0.96610 0.04496 -0.02327 0.19272 1.17422 0.81408 0.72188 0.71040 0.85745 0.92026 0.92044 0.09175 0.20332 0.23431 1.17434 0.81392 0.75819 0.34402 0.86149 0.86053 0.89272 -0.04116 -0.07322 -0.14332 1.17429 0.81408 0.73297 0.57926 0.87977 0.83646 0.90936 0.08958 0.08858 0.19739 1.17450 0.81402 0.79409 0.18950 0.74235 0.88812 0.87077 0.13173 0.07215 0.04132 1.17460 0.81383 0.81222 0.20755 0.83114 0.88722 0.74106 0.11414 0.11239 0.15561 1.17434 0.81401 0.75273 0.53232 0.87321 0.87767 0.89075 0.11228 0.22059 0.16832 1.17434 0.81399 0.75397 0.51925 0.87777 0.86702 0.89507 0.17902 0.11004 0.20993 1.17424 0.81427 0.72930 0.66724 0.86688 0.92534 0.93176 0.11100 0.24796 0.23094 1.17438 0.81411 0.75692 0.50517 0.87486 0.85641 0.89276 0.13651 0.06649 0.15130 1.17438 0.81410 0.75669 0.50624 0.86564 0.86932 0.88968 0.06648 0.17835 0.11244 1.17438 0.81414 0.75595 0.51771 0.88135 0.86755 0.87700 0.16529 0.14283 0.04309 0.50588 0.17774 0.51696 0.26585 0.51266 0.23091 0.49807 0.20034 0.52322 0.24982 0.52049 0.23612 0.52242 0.25216 0.51425 0.26884 0.51160 0.25292 0.51435 0.26454 0.52079 0.24917 0.52109 0.25136 0.51222 0.23225 0.50446 0.22281 0.52040 0.24756 0.47552 0.13605 2.2037 0.7943 -4.1612 4.7753 -87.0320 -101.0895 -99.2471 2.6160 -8.7199 -2.2398 8.7576 -5.3000 -3.4576 2.6160 -8.7199 -2.2398 17.9339 55.3879 -5.9998 20.5086 -0.5427 6.8880 -9.7610 -9.4379 -20.1101 19.0302 -2955.4549 -2237.0799 -482.1994 -250.0398 -87.5762 117.8757 58.5237 -2.0971 -7.6699 -773.2965 -588.2871 -427.5470 24.5233 -29.2831 -18.6261 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 0 220.13999999999993 AuxInfo=1/0/N:14,17,15,16,12,13,7,9,8,6,10,11,5,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,15.1,17.1/rA:33OO1O1NNCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s2s4s9;s1s3s6;s8;s8;s9;s12;s13;s15s16;s6;s7;s7;s4;s9;s12;s13;s14;s14;s14;s15;s16;s5;s5;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.351386 0.000000 2.322692 4.753821 0.000000 2.666691 2.326439 3.674327 0.000000 5.816094 2.744169 7.008721 3.647560 0.000000 2.445577 2.845454 2.469283 1.460359 4.892855 0.000000 3.449522 4.009696 3.060070 2.531057 5.862343 1.560646 0.000000 4.789731 4.082051 4.492175 3.090823 5.653726 2.608076 1.525643 0.000000 4.453121 2.465940 5.882019 2.471435 1.464823 3.849476 4.897684 4.988234 0.000000 3.667925 1.271413 4.610133 1.382050 2.427510 2.486320 3.642021 3.839108 1.541394 0.000000 1.403113 3.897003 1.248085 2.497094 5.910441 1.532469 2.499369 3.903962 4.711184 3.523624 0.000000 5.451497 3.433869 5.104108 3.333141 5.057325 3.049666 2.584580 1.418245 4.733982 3.558905 4.512413 0.000000 5.760563 5.378304 5.553846 4.198862 6.576190 3.859681 2.532940 1.419094 5.936449 5.004333 5.006622 2.439179 0.000000 4.201126 3.334722 5.951365 3.179780 2.541717 4.436576 5.704161 6.131948 1.562604 2.521480 4.821705 6.028451 7.129129 0.000000 6.816464 4.379846 6.501882 4.546624 5.531450 4.445437 3.874749 2.458070 5.507435 4.570003 5.921112 1.413316 2.813651 6.946767 0.000000 7.068436 6.030788 6.862133 5.218854 6.952487 5.039126 3.844015 2.464830 6.574582 5.771929 6.308154 2.825650 1.412300 7.924909 2.441167 0.000000 7.530173 5.615223 7.272459 5.368352 6.484109 5.280793 4.374180 2.850641 6.389273 5.593174 6.698688 2.454508 2.447351 7.848111 1.413365 1.413942 0.000000 3.204047 2.324331 2.724500 2.061744 4.816890 1.106180 2.191010 2.872225 4.028103 2.502671 2.129717 2.836005 4.267406 4.677180 4.205196 5.280814 5.260304 0.000000 3.316238 4.758058 3.348858 2.838233 6.272704 2.189119 1.108298 2.162611 5.161924 4.132420 2.723860 3.441458 2.641329 5.855997 4.602028 4.041898 4.848813 3.098771 0.000000 3.821519 4.641285 2.706912 3.439234 6.775726 2.155793 1.108016 2.168925 5.843473 4.482755 2.634627 3.098673 3.033495 6.560317 4.340551 4.296586 4.830907 2.484745 1.773425 0.000000 2.576000 3.228512 4.067263 1.021209 3.931478 2.143674 2.883521 3.489930 2.588222 2.080652 2.834446 3.986483 4.334760 3.123422 5.112144 5.392274 5.729159 2.986229 2.790356 3.864352 0.000000 4.589422 3.277751 6.168291 2.585264 2.120976 4.037789 4.810417 4.813696 1.111363 2.163517 4.940874 4.763807 5.537008 2.178724 5.455068 6.146852 6.114884 4.449646 4.875929 5.853073 2.329902 0.000000 5.132890 2.550050 4.740189 3.029269 4.563269 2.732982 2.824471 2.190214 4.301200 2.983638 4.162030 1.095776 3.441212 5.501841 2.166308 3.921000 3.437381 2.178165 3.815290 3.266676 3.885537 4.582129 0.000000 5.687262 6.087138 5.544424 4.556731 7.244716 4.162782 2.716919 2.179175 6.439500 5.566413 5.050822 3.434818 1.097771 7.493155 3.911411 2.174610 3.439207 4.769806 2.398288 3.125799 4.498839 5.942233 4.352831 0.000000 3.362321 3.771170 5.355943 2.962584 3.496425 4.111689 5.355549 6.011625 2.228681 2.801941 4.222159 6.154087 6.966885 1.106710 7.203199 7.912589 8.023175 4.556625 5.351953 6.177173 2.684773 2.518154 5.704027 7.180273 0.000000 4.409490 3.175270 5.910649 3.595153 2.820064 4.634082 6.052524 6.537945 2.201510 2.757976 4.910150 6.297969 7.670557 1.104730 7.252667 8.475801 8.293873 4.653854 6.349995 6.788808 3.789864 3.098733 5.602622 8.099530 1.795190 0.000000 5.129725 4.285491 7.004965 4.153363 2.799372 5.477678 6.665780 7.008432 2.195871 3.485053 5.861663 6.894446 7.903108 1.105713 7.698874 8.617993 8.529487 5.754136 6.737720 7.570423 3.951524 2.533086 6.426184 8.247275 1.790460 1.793245 0.000000 7.468586 4.422107 7.136497 5.101185 5.457259 5.084839 4.754013 3.445448 5.703614 4.838992 6.567722 2.172396 3.909208 7.164416 1.095639 3.436296 2.179119 4.656961 5.562261 5.182202 5.757204 5.789795 2.480391 5.006962 7.567182 7.364787 7.878725 0.000000 7.875198 7.083695 7.712070 6.142829 7.837879 5.990200 4.708618 3.453743 7.452821 6.751339 7.180236 3.921578 2.176618 8.791547 3.437220 1.095957 2.181000 6.312547 4.724097 5.114159 6.198244 6.919227 5.016915 2.499605 8.741346 9.410009 9.426355 4.346506 0.000000 6.485840 3.669178 7.840487 4.515770 1.021674 5.813127 6.819405 6.639016 2.113059 3.339579 6.726762 6.064320 7.510628 2.695435 6.477557 7.853011 7.380882 5.769499 7.165568 7.747403 4.677873 2.631796 5.580505 8.145514 3.744634 2.951786 2.552009 6.357137 8.694105 0.000000 5.975143 2.242874 6.864478 3.795183 1.025953 4.822849 5.844034 5.603535 2.086751 2.439402 5.874308 4.812298 6.646588 3.072632 5.274384 6.993352 6.383434 4.516030 6.419441 6.650158 4.315764 2.929591 4.154486 7.407446 4.014674 3.014936 3.511264 5.057191 7.948275 1.722337 0.000000 8.602121 6.445606 8.353585 6.366754 7.085885 6.348813 5.469708 3.946345 7.158770 6.476592 7.783313 3.447429 3.442104 8.666567 2.181886 2.182410 1.095707 6.280814 5.922704 5.901502 6.713498 6.867303 4.338870 4.345646 8.917528 9.115350 9.280479 2.514644 2.517070 7.922266 6.973682 0.000000 0.995870 5.208626 2.396032 3.657689 6.699241 3.305703 4.202633 5.628297 5.338679 4.602309 1.967350 6.337506 6.557293 4.895889 7.721379 7.904637 8.420699 3.972749 4.005267 4.387497 3.542598 5.498247 6.003831 6.392530 3.985131 5.013569 5.769903 8.380247 8.679329 7.318056 6.843392 9.502867 0.000000 0.5214543 0.3328477 0.2299581 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= 195 196 197 197 198 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 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= 9045 NPrTT= 46158 LenC2= 8195 LenP2D= 26735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.04D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.614416109476 -800.499665205203 0.114750904273 -800.860735874605 -0.361070669402 -800.854013556527 0.006722318079 -800.981655927433 -0.127642370906 -801.034839977685 -0.053184050253 -801.035372310254 -0.000532332568 -801.035777619054 -0.000405308801 -801.035807619319 -0.000030000265 -801.035810071198 -0.000002451879 -801.035872774453 -0.000062703254 -801.035873777645 -0.000001003192 -801.035873408584 0.000000369061 -801.035873933995 -0.000000525411 -801.035873963637 -0.000000029642 -801.035873964426 -0.000000000788 -801.035873964625 -0.000000000199 -801.035873964620 0.000000000005 -801.035873964651 -0.000000000032 -801.035873965 19 7.982721665169e+02 -4.311450096270e+03 1.491967072381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.67013914e-01 3.12485115e-01 -1.63715705e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015595640 0.024128174 -0.018589591 -0.004287779 -0.003055413 0.046767651 -0.002607724 -0.038177075 0.013871071 -0.001095992 0.006458602 0.007995228 -0.008586610 0.012286350 0.000638684 0.011378205 0.001398166 -0.005211257 -0.011327221 -0.010801321 -0.004634659 0.025853998 -0.021073899 -0.004313554 0.001825279 0.008202213 0.006012336 0.000286932 -0.002972953 -0.048374076 -0.016612946 0.009474604 0.007729255 -0.009388790 -0.000973574 0.013101882 -0.003844137 0.011762863 -0.010076957 0.013304204 -0.010564797 -0.007254209 -0.007286635 -0.001255048 0.010384159 -0.001912585 0.009284890 -0.008956604 -0.009725928 0.007926555 0.001055013 -0.001780579 0.003708400 0.005309700 0.004290923 0.000662285 -0.005981063 0.002991564 -0.004077811 0.004710299 0.000828636 0.001004155 -0.003089693 -0.002904698 -0.001038606 -0.005946503 0.002570307 -0.005612750 0.003456912 0.004528943 -0.001243052 -0.004922816 0.007065035 -0.005609617 -0.003827395 0.000174514 0.000783252 0.006358530 0.000954947 0.005571997 -0.003486988 -0.004196152 -0.000396326 0.005270112 -0.001350181 0.005095984 -0.004249187 -0.002850776 0.008978125 -0.008573073 -0.003434861 -0.004584677 0.013606879 -0.005099140 0.004256705 0.000794081 0.006643606 -0.009546398 0.000425832 0.048374076 0.011143111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.055877582631 -801.055915317025 -0.000037734394 -801.055915286421 0.000000030604 -801.055915506043 -0.000000219622 -801.055915606115 -0.000000100072 -801.055915625005 -0.000000018890 -801.055915625316 -0.000000000311 -801.055915625432 -0.000000000115 -801.055915625409 0.000000000022 -801.055915625 9 7.971915148150e+02 -4.263559116338e+03 1.468590228079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830838 -18.784087 -18.743135 -14.038515 -13.963396 -10.054161 -10.006725 -9.972296 -9.944036 -9.922055 -9.918034 -9.905175 -9.904175 -9.903067 -9.902279 -9.899017 -9.894125 -1.035450 -0.957018 -0.955155 -0.862359 -0.801150 -0.777495 -0.733531 -0.686399 -0.671318 -0.665205 -0.619106 -0.592940 -0.568426 -0.541971 -0.540282 -0.524629 -0.493071 -0.465959 -0.458104 -0.433025 -0.429090 -0.423758 -0.407970 -0.403906 -0.401075 -0.389987 -0.385578 -0.373011 -0.368527 -0.367306 -0.352772 -0.351709 -0.343215 -0.334678 -0.324225 -0.315998 -0.313960 -0.300728 -0.295683 -0.290253 -0.261129 -0.225161 -0.222785 -0.217954 -0.215364 -0.169821 -0.069434 -0.036535 -0.034554 -0.030579 0.016622 0.056259 0.075232 0.088703 0.096142 0.100782 0.104073 0.109754 0.115890 0.121971 0.131646 0.135668 0.140610 0.145053 0.154268 0.161599 0.164142 0.167578 0.176792 0.181856 0.184067 0.196891 0.201910 0.215141 0.216996 0.232793 0.234062 0.241262 0.253293 0.263812 0.273905 0.278721 0.288035 0.294303 0.297171 0.306688 0.321239 0.329697 0.333544 0.336609 0.351554 0.360622 0.362659 0.368120 0.375520 0.383086 0.391646 0.404849 0.408260 0.409802 0.411838 0.418625 0.423374 0.432784 0.448879 0.453301 0.473377 0.481024 0.493595 0.497849 0.500982 0.513639 0.538872 0.553822 0.562825 0.582906 0.595589 0.607875 0.618565 0.622717 0.633616 0.646123 0.649907 0.660283 0.688337 0.711341 0.722474 0.729405 0.757859 0.777659 0.788349 0.806785 0.829224 0.838639 0.846575 0.853111 0.898776 0.908498 0.916298 0.920143 0.936553 0.957184 0.976848 0.983558 1.004523 1.009080 1.030011 1.051409 1.058370 1.073519 1.092211 1.104327 1.110690 1.127630 1.155674 1.180512 1.187267 1.210366 1.289824 1.317655 1.353043 1.412298 1.435164 1.489042 1.551255 1.598240 1.679474 1.735108 22.306245 22.418665 22.439325 22.538052 22.558350 22.585491 22.592481 22.630462 22.637801 22.675949 22.691601 22.782926 31.487358 31.512591 41.434085 41.518845 41.567678 29.116302 29.116857 29.117555 22.044546 22.049301 15.956254 15.957091 15.957391 15.959427 15.956198 15.955888 15.955859 15.954967 15.956062 15.955764 15.954204 15.956847 2.507676 2.466913 2.810923 2.096271 1.782861 1.493306 1.581098 1.610966 1.604126 1.586422 1.629558 1.666051 1.565799 1.517216 1.560800 1.507294 1.490862 1.294156 1.086214 1.736947 1.716866 1.677310 1.326174 1.306280 1.319338 1.569630 1.417826 1.644663 1.367220 1.626706 1.276592 1.897514 1.501144 1.399943 1.605804 1.344398 1.014773 1.586512 1.718248 1.962530 2.311753 1.876147 1.399593 1.523209 2.023721 1.665893 2.297538 1.435443 1.494634 2.042873 1.556607 1.346653 1.298488 1.382483 1.469853 1.514960 1.315634 1.351984 1.841138 1.653921 1.217082 1.166819 1.239841 1.440063 1.408576 1.250026 1.344446 1.231489 1.405110 1.812829 1.291069 1.629995 1.488460 1.482109 1.270993 1.573190 1.431320 1.391482 1.682364 1.258509 1.543148 1.335503 1.494434 1.609007 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0.14016 0.26079 0.02836 -0.23207 0.04022 -0.43156 -0.20010 -0.05374 0.09795 0.16987 -0.08946 0.05542 -0.04884 -0.17336 0.14269 -0.33902 -0.12911 -0.00139 0.08849 -0.15288 -0.17464 -0.01325 -0.04752 0.01650 -0.08990 0.13164 -0.16499 0.05496 -0.00035 0.06665 -0.06856 -0.02310 0.16158 0.04954 0.16723 -0.05113 -0.60972 0.01139 0.35135 0.59182 -0.33061 -0.29648 0.93063 0.76370 -0.91510 0.80966 0.29671 -0.02788 0.03725 -0.10678 0.70775 0.24286 0.01965 -0.12824 -0.25250 0.37765 -0.16764 0.10615 0.27210 0.26686 -0.21134 0.09381 -0.11398 -0.32619 0.32769 0.08183 0.48145 -0.08283 0.14879 0.12765 -0.03033 0.22399 0.03508 -0.04018 0.02414 -0.33664 -0.32513 -0.13012 0.00059 0.00699 0.02813 0.02062 -0.00484 -0.00241 -0.07282 -0.00454 0.03266 0.01561 -0.00422 -0.00632 0.00157 -0.02509 -0.00852 0.00098 -0.00493 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 1.13237 0.85938 0.95493 0.88435 1.05668 1.19095 1.19545 0.28199 0.41927 0.44690 1.13250 0.85920 0.96922 0.86854 1.06802 1.27363 1.03989 0.39306 0.45684 0.23555 1.13255 0.85913 0.97863 0.85453 1.23291 1.05966 1.08017 0.43190 0.22053 0.36886 1.15913 0.83111 0.82122 0.72586 1.16617 0.96518 0.99011 0.44760 0.12255 0.14443 1.15923 0.83127 0.82609 0.76266 1.17271 0.94158 0.98390 0.49364 0.18858 0.24262 1.17428 0.81409 0.72978 0.59990 0.87188 0.77923 0.97131 0.06291 -0.03075 0.17763 1.17427 0.81411 0.72211 0.69239 0.84143 0.91885 0.91445 0.08218 0.19055 0.21249 1.17441 0.81401 0.75616 0.39333 0.86676 0.81827 0.89335 -0.07782 0.05179 -0.20514 1.17436 0.81413 0.73097 0.58051 0.87166 0.82166 0.89886 0.07447 0.09296 0.13249 1.17457 0.81403 0.79423 0.23635 0.74255 0.88501 0.84171 0.13412 0.07775 0.03597 1.17470 0.81377 0.81104 0.25477 0.81080 0.87509 0.72873 0.12333 0.10607 0.14979 1.17437 0.81399 0.75125 0.57409 0.90760 0.81513 0.89550 0.12055 0.16084 0.17275 1.17439 0.81407 0.75112 0.55357 0.88910 0.82623 0.89850 0.09376 0.22069 0.19778 1.17429 0.81431 0.72836 0.68289 0.84720 0.92041 0.92857 0.11842 0.23634 0.24039 1.17442 0.81412 0.75535 0.53336 0.88355 0.81841 0.90125 0.02893 0.21093 0.13330 1.17442 0.81415 0.75539 0.52175 0.89403 0.81176 0.89760 0.11245 0.14371 0.10434 1.17442 0.81417 0.75529 0.53303 0.90132 0.82009 0.88161 0.15237 0.19064 0.02050 0.50141 0.20817 0.51262 0.27548 0.50671 0.22955 0.49256 0.19971 0.51651 0.26308 0.51377 0.22287 0.51687 0.25629 0.50925 0.27539 0.50801 0.25693 0.51042 0.26857 0.51592 0.25321 0.51633 0.25849 0.50275 0.22994 0.48862 0.19719 0.51591 0.25534 0.47068 0.14046 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.422260 -0.296461 -0.218873 -0.373373 -0.602272 -0.150253 -0.562823 0.514876 -0.192056 0.263719 0.151910 -0.386094 -0.419215 -0.691180 -0.253602 -0.229590 -0.243432 0.290414 0.211901 0.263738 0.307738 0.220410 0.263360 0.226838 0.215358 0.235053 0.221009 0.230868 0.225179 0.267306 0.314194 0.228752 0.388861 0.00000 7.98133097e-01 1.71503070e-01 -1.42316459e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0287 0.4359 -3.6173 4.1702 -86.1329 -105.9421 -98.4485 2.2615 -4.3617 6.1641 10.7083 -9.1009 -1.6073 2.2615 -4.3617 6.1641 12.7229 23.6966 5.3181 25.5553 7.4764 -16.0849 -10.5156 -11.8553 -1.4804 6.1588 -3351.4791 -2196.4813 -577.1830 -313.1636 -130.7297 36.2500 -97.0440 -138.5124 -167.2538 -842.4984 -660.4570 -409.6009 11.2492 -77.8164 -47.3084 0 -801.0559156 9.415E-9 1.196E-5 7.96134,-6.7663161,-1.1950239,1.6813525,-3.2428515,4.5828699 C01 [X(C12H16N2O3)] 0.7981331 0.1715031 -1.4231646 @ -0.000003770 0.000000493 0.000011079 -0.000004642 0.000002215 0.000009744 0.000005186 -0.000001926 0.000005348 -0.000001067 0.000006960 -0.000011001 -0.000001683 0.000003206 -0.000006091 -0.000009648 -0.000016941 0.000006131 0.000001581 0.000016870 0.000005187 0.000000433 -0.000043669 -0.000042013 -0.000016771 -0.000000954 0.000009779 0.000019335 0.000005411 -0.000010076 0.000005983 0.000005893 -0.000011151 -0.000013679 0.000033436 0.000007713 0.000034873 -0.000005367 0.000030010 0.000008751 0.000001985 -0.000000123 0.000034868 -0.000012711 0.000004833 -0.000018450 0.000018260 0.000015137 -0.000013290 -0.000005000 -0.000032011 -0.000004453 0.000011172 0.000004456 0.000001828 -0.000005072 -0.000001357 0.000004359 0.000003129 -0.000002687 -0.000003204 0.000001502 -0.000001304 0.000002031 -0.000002261 -0.000000809 -0.000010369 -0.000013269 0.000006024 -0.000006199 -0.000002757 -0.000004794 -0.000001716 0.000002215 0.000003955 -0.000003402 0.000003538 0.000001281 -0.000002948 0.000001610 0.000001829 -0.000004346 -0.000001296 -0.000002726 0.000005629 -0.000008860 -0.000006769 -0.000002588 0.000000797 0.000002886 -0.000004443 0.000001983 0.000001896 0.000001397 -0.000004841 -0.000000043 0.000000416 0.000004247 0.000005667 220.13999999999993 AuxInfo=1/0/N:14,17,15,16,12,13,7,9,8,6,10,11,5,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,15.1,17.1/rA:33OO1O1NNCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s2s4s9;s1s3s6;s8;s8;s9;s12;s13;s15s16;s6;s7;s7;s4;s9;s12;s13;s14;s14;s14;s15;s16;s5;s5;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000096814 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,7,9,8,6,10,11,5,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,15.1,17.1/rA:33OO1O1NNCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s2s4s9;s1s3s6;s8;s8;s9;s12;s13;s15s16;s6;s7;s7;s4;s9;s12;s13;s14;s14;s14;s15;s16;s5;s5;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28504.inp" -scrdir="/scratch/" chk=000096814-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 000096814 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000169 0.000052 0.097411 0.030019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.596192e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.7214339213 202 472 202 63 63 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 0 220.13999999999993 AuxInfo=1/0/N:14,17,15,16,12,13,7,9,8,6,10,11,5,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,15.1,17.1/rA:33OO1O1NNCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s2s4s9;s1s3s6;s8;s8;s9;s12;s13;s15s16;s6;s7;s7;s4;s9;s12;s13;s14;s14;s14;s15;s16;s5;s5;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.351386 0.000000 2.322692 4.753821 0.000000 2.666691 2.326439 3.674327 0.000000 5.816095 2.744169 7.008721 3.647560 0.000000 2.445577 2.845454 2.469283 1.460359 4.892856 0.000000 3.449522 4.009696 3.060070 2.531058 5.862344 1.560646 0.000000 4.789731 4.082051 4.492175 3.090823 5.653726 2.608076 1.525643 0.000000 4.453121 2.465939 5.882019 2.471435 1.464824 3.849475 4.897684 4.988233 0.000000 3.667925 1.271412 4.610132 1.382050 2.427511 2.486320 3.642021 3.839107 1.541394 0.000000 1.403112 3.897003 1.248085 2.497094 5.910442 1.532469 2.499369 3.903961 4.711184 3.523624 0.000000 5.451497 3.433869 5.104108 3.333141 5.057325 3.049666 2.584580 1.418245 4.733982 3.558905 4.512413 0.000000 5.760562 5.378304 5.553846 4.198862 6.576190 3.859681 2.532940 1.419095 5.936448 5.004333 5.006621 2.439179 0.000000 4.201126 3.334722 5.951365 3.179779 2.541718 4.436576 5.704161 6.131948 1.562604 2.521480 4.821705 6.028451 7.129130 0.000000 6.816464 4.379846 6.501882 4.546624 5.531450 4.445437 3.874749 2.458070 5.507434 4.570003 5.921112 1.413316 2.813651 6.946767 0.000000 7.068436 6.030789 6.862133 5.218855 6.952487 5.039126 3.844015 2.464831 6.574582 5.771930 6.308155 2.825651 1.412300 7.924909 2.441168 0.000000 7.530173 5.615223 7.272459 5.368353 6.484109 5.280793 4.374180 2.850642 6.389273 5.593175 6.698688 2.454509 2.447352 7.848112 1.413365 1.413943 0.000000 3.204047 2.324331 2.724500 2.061744 4.816890 1.106180 2.191011 2.872224 4.028103 2.502670 2.129717 2.836005 4.267406 4.677181 4.205196 5.280814 5.260305 0.000000 3.316238 4.758058 3.348859 2.838233 6.272704 2.189119 1.108297 2.162611 5.161923 4.132420 2.723860 3.441458 2.641329 5.855997 4.602028 4.041898 4.848813 3.098771 0.000000 3.821519 4.641286 2.706912 3.439234 6.775727 2.155793 1.108016 2.168925 5.843473 4.482755 2.634628 3.098673 3.033495 6.560317 4.340551 4.296586 4.830908 2.484746 1.773425 0.000000 2.576000 3.228511 4.067263 1.021209 3.931478 2.143673 2.883522 3.489929 2.588221 2.080652 2.834446 3.986482 4.334760 3.123422 5.112143 5.392274 5.729159 2.986229 2.790356 3.864352 0.000000 4.589422 3.277751 6.168291 2.585263 2.120976 4.037788 4.810417 4.813696 1.111363 2.163517 4.940874 4.763806 5.537008 2.178724 5.455067 6.146852 6.114884 4.449645 4.875929 5.853073 2.329902 0.000000 5.132890 2.550050 4.740189 3.029269 4.563269 2.732982 2.824472 2.190214 4.301199 2.983638 4.162030 1.095776 3.441213 5.501842 2.166308 3.921001 3.437381 2.178165 3.815290 3.266677 3.885537 4.582128 0.000000 5.687261 6.087137 5.544424 4.556731 7.244715 4.162781 2.716919 2.179175 6.439499 5.566413 5.050822 3.434818 1.097771 7.493155 3.911411 2.174609 3.439208 4.769806 2.398287 3.125798 4.498839 5.942232 4.352830 0.000000 3.362321 3.771170 5.355942 2.962583 3.496426 4.111689 5.355549 6.011624 2.228681 2.801941 4.222158 6.154087 6.966885 1.106711 7.203199 7.912589 8.023176 4.556624 5.351953 6.177173 2.684773 2.518155 5.704027 7.180273 0.000000 4.409490 3.175270 5.910650 3.595153 2.820065 4.634083 6.052525 6.537945 2.201511 2.757976 4.910150 6.297969 7.670558 1.104730 7.252667 8.475801 8.293873 4.653855 6.349995 6.788809 3.789864 3.098733 5.602622 8.099530 1.795190 0.000000 5.129725 4.285491 7.004965 4.153363 2.799373 5.477679 6.665781 7.008432 2.195872 3.485053 5.861663 6.894446 7.903109 1.105713 7.698875 8.617994 8.529488 5.754136 6.737721 7.570423 3.951524 2.533087 6.426185 8.247275 1.790461 1.793244 0.000000 7.468586 4.422108 7.136497 5.101185 5.457259 5.084839 4.754013 3.445448 5.703614 4.838992 6.567722 2.172396 3.909208 7.164417 1.095639 3.436296 2.179119 4.656961 5.562260 5.182202 5.757204 5.789794 2.480391 5.006962 7.567182 7.364787 7.878725 0.000000 7.875198 7.083695 7.712070 6.142829 7.837879 5.990200 4.708618 3.453744 7.452821 6.751340 7.180236 3.921578 2.176618 8.791547 3.437220 1.095957 2.181000 6.312548 4.724097 5.114159 6.198244 6.919227 5.016915 2.499605 8.741346 9.410009 9.426356 4.346505 0.000000 6.485840 3.669177 7.840487 4.515769 1.021674 5.813126 6.819405 6.639015 2.113059 3.339579 6.726762 6.064319 7.510627 2.695434 6.477557 7.853011 7.380882 5.769498 7.165568 7.747404 4.677872 2.631796 5.580505 8.145513 3.744635 2.951786 2.552009 6.357137 8.694104 0.000000 5.975143 2.242873 6.864478 3.795183 1.025953 4.822849 5.844034 5.603535 2.086751 2.439402 5.874308 4.812297 6.646588 3.072632 5.274384 6.993352 6.383434 4.516030 6.419441 6.650158 4.315763 2.929591 4.154486 7.407446 4.014675 3.014936 3.511265 5.057190 7.948274 1.722338 0.000000 8.602120 6.445606 8.353585 6.366754 7.085885 6.348812 5.469708 3.946345 7.158770 6.476592 7.783313 3.447429 3.442104 8.666567 2.181885 2.182411 1.095706 6.280814 5.922703 5.901502 6.713497 6.867303 4.338870 4.345646 8.917527 9.115350 9.280479 2.514643 2.517070 7.922265 6.973681 0.000000 0.995870 5.208626 2.396032 3.657689 6.699242 3.305703 4.202633 5.628297 5.338679 4.602309 1.967350 6.337506 6.557294 4.895890 7.721379 7.904637 8.420700 3.972749 4.005268 4.387497 3.542599 5.498247 6.003832 6.392530 3.985130 5.013570 5.769903 8.380248 8.679330 7.318056 6.843392 9.502867 0.000000 C12H16N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:14,17,15,16,12,13,7,9,8,6,10,11,5,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,15.1,17.1/rA:33OO1O1NNCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s2s4s9;s1s3s6;s8;s8;s9;s12;s13;s15s16;s6;s7;s7;s4;s9;s12;s13;s14;s14;s14;s15;s16;s5;s5;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5214542 0.3328477 0.2299581 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= 9045 NPrTT= 46158 LenC2= 8195 LenP2D= 26735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.04D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.655598830373 -800.497493149510 0.158105680863 -800.855514178636 -0.358021029126 -800.941154053316 -0.085639874680 -801.048335203112 -0.107181149796 -801.054474612131 -0.006139409019 -801.055835248704 -0.001360636573 -801.056079111678 -0.000243862974 -801.056090662258 -0.000011550581 -801.055853297671 0.000237364587 -801.055853836486 -0.000000538815 -801.055854144687 -0.000000308201 -801.055854675612 -0.000000530925 -801.055854699258 -0.000000023645 -801.055854701473 -0.000000002215 -801.055854701813 -0.000000000340 -801.055854701830 -0.000000000017 -801.055854701816 0.000000000015 -801.055854702 18 7.971918997201e+02 -4.263559739286e+03 1.468590550943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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= 20503 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= 8.76D-15 1.00D-09 XBig12= 2.15D+02 5.30D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 8.53D+01 1.88D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 3.06D-01 8.41D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 1.69D-04 9.84D-04. 68 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.51D-08 1.28D-05. 4 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 1.26D-12 7.81D-08. 3 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 3.86D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.723 -14.781 156.994 -5.207 -13.857 121.834 247.482 -28.417 273.281 -16.838 -41.861 261.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2161.500S 2017-06-29T00:13:04.000+02:00 -18.83083 -18.78408 -18.74313 -14.03849 -13.96341 -10.05416 -10.00672 -9.97229 -9.94403 -9.92205 -9.91803 -9.90517 -9.90417 -9.90306 -9.90227 -9.89902 -9.89412 -1.03545 -0.95701 -0.95515 -0.86235 -0.80115 -0.77748 -0.73353 -0.68640 -0.67132 -0.66520 -0.61910 -0.59294 -0.56842 -0.54197 -0.54028 -0.52463 -0.49306 -0.46596 -0.45809 -0.43302 -0.42909 -0.42375 -0.40797 -0.40391 -0.40107 -0.38998 -0.38558 -0.37301 -0.36853 -0.36731 -0.35277 -0.35171 -0.34321 -0.33468 -0.32422 -0.31599 -0.31395 -0.30073 -0.29568 -0.29025 -0.26112 -0.22516 -0.22278 -0.21796 -0.21536 -0.16983 -0.06942 -0.03653 -0.03456 -0.03058 0.01664 0.05627 0.07524 0.08872 0.09616 0.10079 0.10408 0.10974 0.11590 0.12197 0.13165 0.13566 0.14061 0.14506 0.15429 0.16164 0.16414 0.16760 0.17680 0.18186 0.18408 0.19690 0.20193 0.21514 0.21700 0.23279 0.23404 0.24128 0.25331 0.26378 0.27394 0.27873 0.28804 0.29430 0.29718 0.30673 0.32119 0.32971 0.33355 0.33662 0.35157 0.36060 0.36266 0.36814 0.37551 0.38310 0.39169 0.40486 0.40830 0.40982 0.41193 0.41862 0.42344 0.43277 0.44889 0.45329 0.47338 0.48101 0.49364 0.49786 0.50101 0.51364 0.53886 0.55381 0.56282 0.58290 0.59559 0.60791 0.61857 0.62272 0.63363 0.64610 0.64991 0.66025 0.68831 0.71132 0.72249 0.72940 0.75785 0.77769 0.78838 0.80679 0.82921 0.83865 0.84656 0.85313 0.89878 0.90848 0.91630 0.92018 0.93660 0.95719 0.97684 0.98353 1.00454 1.00908 1.03003 1.05139 1.05838 1.07346 1.09222 1.10434 1.11069 1.12764 1.15566 1.18050 1.18726 1.21037 1.28979 1.31762 1.35302 1.41229 1.43521 1.48905 1.55125 1.59823 1.67947 1.73507 22.30625 22.41867 22.43933 22.53806 22.55835 22.58550 22.59248 22.63047 22.63781 22.67595 22.69160 22.78293 31.48735 31.51261 41.43409 41.51885 41.56769 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.422288 -0.296501 -0.218898 -0.373382 -0.602213 -0.150237 -0.562812 0.514864 -0.192146 0.263794 0.151989 -0.385980 -0.419248 -0.691062 -0.253580 -0.229596 -0.243468 0.290436 0.211876 0.263728 0.307721 0.220382 0.263299 0.226821 0.215316 0.235037 0.220990 0.230859 0.225166 0.267306 0.314204 0.228765 0.388859 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 N N C C C C C C C C C C C C -0.033428 -0.296501 -0.218898 -0.065661 -0.020702 0.140199 -0.087208 0.514864 0.028235 0.263794 0.151989 -0.122682 -0.192427 -0.019719 -0.022721 -0.004430 -0.014703 0.00000 -6.61768139e-01 2.81718330e-01 -1.47447679e+00 1.63723215e+02 -1.47811628e+01 1.56993864e+02 -5.20700723e+00 -1.38566831e+01 1.21833935e+02 -18.3236 -6.9406 -4.6059 -0.0006 -0.0004 0.0006 3.9517 21.2336 38.1398 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 -8.2699 20.9453 37.9894 44.3554 61.3050 70.6910 90.9727 132.8302 166.5191 196.8952 226.7314 237.9172 253.2971 274.9923 303.5062 330.4495 341.0496 403.4894 424.8303 436.1643 464.6178 537.8530 548.8580 559.7317 581.3013 601.1708 615.4915 624.2039 651.6847 693.3232 702.2928 709.0204 737.3796 797.0398 837.5597 853.4425 870.3140 885.9955 922.3950 929.5053 976.7449 990.0918 996.5706 1004.1109 1024.9906 1034.8840 1053.0149 1077.3157 1091.5753 1116.1043 1157.6377 1173.2035 1186.1941 1197.8767 1206.6603 1215.9422 1239.1824 1273.2823 1300.3581 1306.4736 1312.7843 1321.0686 1353.8068 1364.4842 1381.9618 1383.1508 1439.1779 1460.2774 1466.5456 1468.7149 1488.3090 1497.3778 1585.0950 1592.7928 1615.4287 1642.7714 1661.7430 2940.4693 2972.6039 2977.0400 3020.7824 3036.4893 3069.5039 3086.8839 3111.0384 3126.2465 3136.2379 3147.1281 3163.7212 3461.4771 3515.4688 3556.5118 3605.8660 7.4056 4.5294 4.0600 4.0662 4.7715 4.9842 5.5034 3.8373 5.7041 3.3137 2.5034 1.2268 1.3037 3.1690 3.7426 3.0522 4.0608 2.8163 3.4959 2.8006 2.8758 4.7659 3.5334 1.6675 1.4199 1.8228 5.3544 2.0640 3.3661 3.3502 2.2217 4.1605 1.4509 4.9641 3.6041 1.2734 1.8456 3.0701 2.1586 1.8337 1.4399 4.2235 1.4186 1.5123 2.6289 2.3882 2.4244 2.2765 1.7190 3.8891 1.1870 1.0590 1.6373 1.2528 2.1028 1.9367 1.8005 1.5053 1.3391 1.4794 1.4571 1.5203 1.3093 1.4819 1.7295 2.5864 1.9879 1.1653 1.0484 1.0858 2.2228 1.9288 2.0590 5.7297 5.7635 1.7226 9.1600 1.0842 1.0347 1.0597 1.0895 1.0937 1.0996 1.1009 1.0875 1.0863 1.0915 1.0960 1.1015 1.0460 1.0640 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