Gaussian 09 GINC-KIMIK2072 CBGUSER 000175292 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 146.12439999999998 0 1 AuxInfo=1/0/N:10,8,7,11,12,5,6,9,3,2,4,1/CRV:4.3,5.2,8.3,12.1/rA:27N1CCCCCCCC3CC3C2HHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s4;s9;s9;s1s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26601.inp" -scrdir="/scratch/" chk=000175292.chk nprocshared=4 mem=3800MB #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 000175292 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 4 5 7 13 5 6 8 14 6 9 15 16 17 18 19 8 20 21 22 23 10 11 24 25 26 12 27 1.1605 1.5489 1.5316 1.5402 1.0922 1.5273 1.5405 1.5379 1.0918 1.5448 1.497 1.0975 1.095 1.095 1.0986 1.0922 1.5358 1.0988 1.0897 1.0917 1.0967 1.5052 1.345 1.0956 1.0957 1.0929 1.4214 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 5 5 5 6 6 8 2 2 2 6 6 9 2 2 2 3 3 16 3 3 3 4 4 18 2 2 2 8 8 20 3 3 3 7 7 22 4 4 10 9 9 9 24 24 25 9 9 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 5 7 13 7 13 13 6 8 14 8 14 14 6 9 15 9 15 15 3 16 17 16 17 17 4 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 27 27 102.7607 108.3995 114.0828 101.2274 115.3592 113.7055 101.8085 101.9016 115.3326 109.0945 113.6076 113.8451 102.342 112.7099 110.5678 112.2323 108.1359 110.5163 93.4534 113.0154 113.3518 113.2621 113.367 109.682 103.1443 108.6472 112.9171 108.4983 117.6643 105.7215 102.9741 108.5565 117.2724 108.2435 114.6948 104.8119 102.9761 113.226 110.2305 113.8534 109.5106 107.0217 114.5073 124.992 120.5007 109.8646 109.8005 114.9243 108.0524 107.1249 106.8176 124.1126 122.2628 113.6186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 1 1 12 12 11 11 26 26 -1 -2 180.4321 estimate D2E/DX2|estimate D2E/DX2 180.0037 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 5 5 5 13 13 13 6 6 6 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 6 6 6 14 14 14 2 2 2 9 9 9 15 15 15 2 2 6 6 15 15 2 2 2 20 20 20 21 21 21 4 4 4 11 11 11 4 4 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 6 9 15 6 9 15 6 9 15 3 16 17 3 16 17 3 16 17 8 20 21 8 20 21 8 20 21 2 16 17 2 16 17 2 16 17 4 18 19 4 18 19 4 18 19 7 22 23 7 22 23 7 22 23 3 18 19 3 18 19 3 18 19 10 11 10 11 10 11 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 12 27 12 27 -33.5617 -154.3213 81.4266 73.0405 -47.7191 -171.9712 -159.1693 80.0711 -44.1811 55.2099 -61.8878 172.5225 -56.8086 -173.9063 60.5041 179.9841 62.8864 -62.7032 -70.769 174.6352 56.1813 36.8901 -77.7058 163.8403 161.2261 46.6302 -71.8237 -56.4832 60.4075 -173.7832 56.198 173.0888 -61.1019 -179.962 -63.0712 62.7381 37.5841 -77.419 165.6353 -69.5932 175.4037 58.458 162.2241 47.221 -69.7247 -34.9439 -158.3439 81.8118 72.1701 -51.2299 -171.0743 -159.7804 76.8197 -43.0247 -2.3558 112.7543 -127.3788 118.7335 -126.1564 -6.2895 -119.1056 -3.9955 115.8714 -92.867 87.0704 152.2108 -27.8518 31.4134 -148.6491 -1.267 121.7151 -118.5331 113.5552 -123.4627 -3.711 -129.8393 -6.8571 112.8946 -62.0106 56.6927 177.1167 118.0489 -123.2478 -2.8239 -179.9968 0.9574 -0.0628 -179.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5070 LenP2D= 18037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00147 0.00213 0.00480 0.01467 0.01674 0.02176 0.02349 0.02673 0.02803 0.03193 0.03505 0.04071 0.04367 0.04505 0.04596 0.04705 0.05047 0.05208 0.05419 0.05625 0.05695 0.05988 0.06342 0.06766 0.06847 0.06902 0.06984 0.07262 0.07308 0.07556 0.07902 0.08083 0.08543 0.09298 0.10057 0.10411 0.12135 0.13987 0.15438 0.15823 0.16055 0.16276 0.17589 0.22391 0.23807 0.24830 0.25317 0.25441 0.26165 0.26294 0.28022 0.28932 0.29637 0.30105 0.32609 0.33722 0.33832 0.33898 0.34057 0.34078 0.34222 0.34275 0.34345 0.34477 0.34566 0.34644 0.34758 0.34961 0.35592 0.35794 0.39772 0.43228 0.56404 1.20870 RFO step: Lambda=-1.15219341D-08. 1 2 0.00104083 0.00000062 0.00000040 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.26516 2.98425 2.93716 2.94431 2.08292 2.94054 2.94590 2.94477 2.08301 2.97724 2.87502 2.10205 2.08907 2.08762 2.08785 2.08564 2.97662 2.08800 2.08713 2.08827 2.08870 2.86519 2.59421 2.09125 2.09208 2.08233 2.70845 2.06927 1.75552 1.90890 1.97819 1.77889 2.02457 1.99390 1.78001 1.76994 2.02947 1.88683 1.98446 1.98930 1.78603 1.99192 1.85118 2.08573 1.89317 1.84316 1.64710 1.97730 1.97227 1.97976 1.97477 1.90395 1.80834 1.94533 1.92689 1.93289 1.98080 1.87097 1.80038 1.92539 1.95889 1.94293 1.96106 1.87598 1.79840 1.95286 1.93465 1.96216 1.94057 1.87610 2.01273 2.15192 2.11843 1.92952 1.92837 1.96030 1.86075 1.89666 1.88488 2.16322 2.11075 2.00920 3.16973 3.13985 -0.66905 -2.94781 1.31374 1.19439 -1.08437 -3.10601 -2.84188 1.16254 -0.85910 1.00018 -1.05663 3.04980 -0.96510 -3.02191 1.08451 3.14093 1.08412 -1.09264 -1.25246 2.95391 0.86240 0.59509 -1.48173 2.70994 2.79253 0.71571 -1.37580 -0.96751 1.08730 -3.01507 0.97905 3.03386 -1.06851 -3.13648 -1.08168 1.09914 0.56959 -1.50961 2.69621 -1.28730 2.91668 0.83932 2.76840 0.68919 -1.38817 -0.63355 -2.74539 1.44380 1.23034 -0.88151 -2.97550 -2.82814 1.34320 -0.75079 0.06022 2.14795 -2.02995 2.28014 -1.91531 0.18997 -1.89138 0.19635 2.30163 -0.98674 2.17025 -3.10713 0.04986 1.03957 -2.08663 0.02398 2.12947 -2.04925 2.08858 -2.08911 0.01535 -2.08940 0.01609 2.12055 -0.85478 1.20085 -2.97650 2.27174 -1.95582 0.15002 3.12890 -0.00719 0.00361 -3.13248 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00011 -0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 0.00001 0.00004 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00003 0.00010 -0.00002 -0.00005 0.00001 -0.00007 0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00001 -0.00003 0.00005 -0.00007 0.00009 -0.00009 0.00006 -0.00001 0.00006 -0.00005 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00008 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00004 -0.00006 -0.00007 -0.00009 -0.00012 -0.00008 -0.00007 -0.00009 -0.00005 -0.00006 -0.00008 -0.00004 0.00003 0.00007 0.00004 0.00007 0.00011 0.00009 0.00002 0.00006 0.00004 -0.00014 -0.00019 -0.00022 -0.00015 -0.00021 -0.00024 -0.00014 -0.00019 -0.00022 0.00005 0.00004 -0.00001 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00003 -0.00011 -0.00022 -0.00027 -0.00009 -0.00019 -0.00025 -0.00009 -0.00019 -0.00025 -0.00012 -0.00010 -0.00011 -0.00012 -0.00009 -0.00011 -0.00012 -0.00010 -0.00011 0.00013 0.00020 0.00028 0.00025 0.00033 0.00041 0.00014 0.00021 0.00029 0.00133 0.00178 0.00124 0.00169 0.00132 0.00176 0.00017 0.00016 0.00015 0.00024 0.00024 0.00023 0.00025 0.00025 0.00024 0.00069 0.00069 0.00069 0.00025 0.00025 0.00025 -0.00029 -0.00043 0.00019 0.00004 0.00004 0.00001 0.00000 -0.00005 0.00001 0.00001 -0.00004 0.00005 0.00002 0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00003 0.00000 0.00008 0.00001 0.00001 0.00002 0.00004 -0.00003 0.00002 0.00003 0.00000 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00007 -0.00001 -0.00004 -0.00002 0.00003 0.00007 0.00004 -0.00004 -0.00007 -0.00003 0.00001 -0.00001 -0.00008 0.00004 0.00002 0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00001 -0.00011 0.00010 -0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00006 0.00006 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00000 0.00008 -0.00002 -0.00004 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00007 0.00008 0.00007 0.00004 0.00006 0.00004 0.00001 0.00005 0.00004 0.00001 -0.00004 -0.00008 -0.00004 -0.00006 -0.00011 -0.00006 -0.00003 -0.00008 -0.00003 0.00016 0.00024 0.00027 0.00014 0.00023 0.00026 0.00015 0.00023 0.00026 -0.00005 -0.00005 0.00003 -0.00006 -0.00005 0.00002 -0.00004 -0.00004 0.00004 0.00008 0.00009 0.00009 0.00008 0.00008 0.00008 0.00014 0.00015 0.00015 0.00015 0.00008 0.00011 0.00015 0.00008 0.00011 0.00008 0.00001 0.00004 -0.00010 -0.00013 -0.00006 -0.00001 -0.00003 0.00003 -0.00014 -0.00016 -0.00010 0.00008 0.00029 0.00001 0.00022 0.00016 0.00037 -0.00017 -0.00016 -0.00010 -0.00032 -0.00030 -0.00024 -0.00032 -0.00031 -0.00025 0.00024 0.00024 0.00024 0.00003 0.00004 0.00004 0.00010 -0.00016 0.00033 0.00006 0.00003 -0.00010 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00002 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00007 -0.00004 -0.00003 -0.00001 0.00006 0.00017 0.00002 -0.00009 -0.00006 -0.00009 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00006 0.00003 -0.00010 0.00010 -0.00006 0.00008 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00003 -0.00001 0.00002 0.00006 -0.00006 0.00000 0.00001 0.00006 -0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00005 -0.00004 -0.00001 -0.00005 -0.00004 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00005 0.00005 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00004 0.00000 -0.00001 0.00002 -0.00004 -0.00005 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 -0.00013 -0.00018 -0.00001 -0.00011 -0.00017 0.00005 -0.00005 -0.00010 0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00005 -0.00009 -0.00007 0.00003 0.00008 0.00022 0.00024 0.00029 0.00044 0.00000 0.00005 0.00019 0.00142 0.00208 0.00126 0.00192 0.00147 0.00213 -0.00001 0.00001 0.00005 -0.00007 -0.00005 -0.00001 -0.00007 -0.00006 -0.00001 0.00093 0.00094 0.00094 0.00028 0.00029 0.00029 -0.00018 -0.00059 0.00051 0.00010 2.26519 2.98415 2.93715 2.94428 2.08291 2.94052 2.94589 2.94480 2.08302 2.97730 2.87500 2.10205 2.08907 2.08762 2.08786 2.08565 2.97661 2.08805 2.08714 2.08827 2.08871 2.86521 2.59418 2.09127 2.09210 2.08233 2.70848 2.06927 1.75549 1.90888 1.97820 1.77891 2.02457 1.99391 1.78003 1.76993 2.02954 1.88679 1.98442 1.98929 1.78609 1.99209 1.85120 2.08563 1.89311 1.84306 1.64712 1.97728 1.97224 1.97976 1.97478 1.90397 1.80828 1.94536 1.92679 1.93299 1.98075 1.87105 1.80037 1.92534 1.95894 1.94293 1.96106 1.87598 1.79841 1.95285 1.93460 1.96219 1.94057 1.87613 2.01279 2.15186 2.11842 1.92953 1.92844 1.96026 1.86072 1.89667 1.88487 2.16323 2.11074 2.00921 3.16968 3.13984 -0.66905 -2.94786 1.31370 1.19438 -1.08442 -3.10605 -2.84189 1.16250 -0.85913 1.00017 -1.05665 3.04980 -0.96509 -3.02191 1.08454 3.14092 1.08410 -1.09264 -1.25244 2.95396 0.86245 0.59508 -1.48171 2.70996 2.79254 0.71576 -1.37576 -0.96751 1.08728 -3.01505 0.97901 3.03381 -1.06852 -3.13650 -1.08171 1.09915 0.56957 -1.50974 2.69603 -1.28731 2.91657 0.83915 2.76845 0.68915 -1.38827 -0.63352 -2.74541 1.44380 1.23037 -0.88152 -2.97549 -2.82819 1.34311 -0.75087 0.06024 2.14803 -2.02973 2.28038 -1.91502 0.19041 -1.89138 0.19640 2.30183 -0.98532 2.17233 -3.10588 0.05177 1.04105 -2.08449 0.02397 2.12948 -2.04920 2.08851 -2.08916 0.01534 -2.08947 0.01604 2.12054 -0.85385 1.20178 -2.97556 2.27203 -1.95553 0.15031 3.12872 -0.00778 0.00412 -3.13238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.005069 0.001041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.737282e-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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 4 5 7 13 5 6 8 14 6 9 15 16 17 18 19 8 20 21 22 23 10 11 24 25 26 12 27 1.1987 1.5792 1.5543 1.5581 1.1022 1.5561 1.5589 1.5583 1.1023 1.5755 1.5214 1.1124 1.1055 1.1047 1.1048 1.1037 1.5752 1.1049 1.1045 1.1051 1.1053 1.5162 1.3728 1.1066 1.1071 1.1019 1.4333 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 5 5 5 6 6 8 2 2 2 6 6 9 2 2 2 3 3 16 3 3 3 4 4 18 2 2 2 8 8 20 3 3 3 7 7 22 4 4 10 9 9 9 24 24 25 9 9 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 5 7 13 7 13 13 6 8 14 8 14 14 6 9 15 9 15 15 3 16 17 16 17 17 4 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 27 27 100.5836 109.3719 113.3422 101.923 115.999 114.2422 101.987 101.4103 116.2803 108.1073 113.701 113.9787 102.3319 114.1286 106.0646 119.5034 108.4706 105.605 94.3718 113.2911 113.0028 113.4316 113.1459 109.0884 103.6105 111.4589 110.4025 110.7465 113.4918 107.1985 103.154 110.3168 112.236 111.3218 112.3603 107.4855 103.0406 111.8904 110.8476 112.4235 111.1867 107.4928 115.3209 123.2962 121.3769 110.5532 110.4876 112.3167 106.6131 108.6708 107.9958 123.9431 120.9373 115.1189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 1 12 11 26 -1 181.6122 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 5 5 5 13 13 13 6 6 6 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 6 6 6 14 14 14 2 2 2 9 9 9 15 15 15 2 2 6 6 15 15 2 2 2 20 20 20 21 21 21 4 4 4 11 11 11 4 4 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 6 9 15 6 9 15 6 9 15 3 16 17 3 16 17 3 16 17 8 20 21 8 20 21 8 20 21 2 16 17 2 16 17 2 16 17 4 18 19 4 18 19 4 18 19 7 22 23 7 22 23 7 22 23 3 18 19 3 18 19 3 18 19 10 11 10 11 10 11 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 12 27 12 -38.3335 -168.897 75.2719 68.4337 -62.1298 -177.961 -162.828 66.6085 -49.2227 57.3063 -60.5406 174.7405 -55.2961 -173.143 62.1381 179.9621 62.1152 -62.6037 -71.7604 169.2467 49.4117 34.096 -84.8968 155.2681 160.0003 41.0074 -78.8276 -55.4342 62.2975 -172.7507 56.0954 173.8271 -61.2211 -179.7073 -61.9756 62.9762 32.6354 -86.4943 154.4816 -73.7566 167.1137 48.0896 158.6175 39.4878 -79.5363 -36.2997 -157.2995 82.7237 70.493 -50.5068 -170.4836 -162.0408 76.9594 -43.0174 3.4501 123.0683 -116.3078 130.6424 -109.7394 10.8845 -108.3682 11.25 131.8739 -56.5358 124.3462 -178.0255 2.8565 59.5631 -119.555 1.3738 122.0097 -117.4136 119.667 -119.697 0.8796 -119.7139 0.922 121.4987 -48.9751 68.8034 -170.5409 130.1614 -112.0601 8.5956 179.2729 -0.412 0.2067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:10,8,7,11,12,5,6,9,3,2,4,1/CRV:4.3,5.2,8.3,12.1/rA:27N1CCCCCCCC3CC3C2HHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s4;s9;s9;s1s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.719479 0.000000 6.310327 2.227119 0.000000 4.966813 1.548936 2.417043 0.000000 6.932305 1.531565 1.527274 2.406839 0.000000 5.478793 2.410097 1.540542 1.544815 2.380926 0.000000 5.216302 1.540161 2.405066 2.505453 2.374099 2.953144 0.000000 5.647312 2.406813 1.537887 2.930206 2.380430 2.507671 1.535765 0.000000 3.519853 2.535868 3.496961 1.497009 3.732751 2.525370 2.855722 3.469802 0.000000 3.660821 3.392347 4.833455 2.525063 4.739928 3.835027 3.925019 4.841656 1.505178 0.000000 2.581838 3.363108 3.773896 2.521779 4.419196 2.934495 3.074494 3.367339 1.345000 2.475805 0.000000 1.160465 4.629589 5.165440 3.844375 5.794891 4.329870 4.192782 4.584474 2.444116 2.908576 1.421391 0.000000 6.120887 1.092183 3.268184 2.229956 2.229665 3.389571 2.217547 3.387465 3.007395 3.393681 4.006608 5.115853 0.000000 7.144013 3.268420 1.091818 3.399243 2.225217 2.216419 3.382780 2.216926 4.486197 5.846669 4.652569 6.015967 4.260811 0.000000 5.611135 2.190447 3.140617 1.097472 2.827539 2.155541 3.467688 3.929995 2.144081 2.609500 3.353085 4.551714 2.499146 3.991686 0.000000 7.550335 2.203638 2.202831 2.676071 1.094974 2.638781 3.381007 3.386185 4.152120 4.991769 5.017474 6.406258 2.641139 2.641281 2.666990 0.000000 7.647324 2.207779 2.204145 3.410292 1.095023 3.388526 2.632437 2.646813 4.621067 5.589269 5.216066 6.540123 2.645000 2.640890 3.854788 1.790448 0.000000 6.306395 3.089131 2.159282 2.161093 2.738556 1.098609 3.921678 3.456426 3.280210 4.371377 3.842559 5.184629 3.928540 2.468672 2.236173 2.549347 3.766132 0.000000 4.953051 3.268205 2.208290 2.268497 3.369228 1.092194 3.434012 2.773089 2.654580 4.048286 2.586352 3.856328 4.266642 2.662740 2.938180 3.710462 4.295146 1.746448 0.000000 6.027543 2.157917 3.088015 3.457215 2.731847 3.923792 1.098805 2.150003 3.858496 4.748878 4.092719 5.087334 2.465446 3.926068 4.304064 3.757876 2.542267 4.815487 4.469706 0.000000 4.294331 2.257780 3.253535 2.811836 3.384474 3.445667 1.089686 2.223581 2.556250 3.501663 2.508444 3.366181 2.734447 4.239039 3.802693 4.321452 3.713592 4.486684 3.685627 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.16033 0.82969 0.94377 0.73685 1.07466 0.83054 0.84422 0.15902 0.20740 0.22364 1.17434 0.81405 0.72795 0.56914 0.84166 0.89410 0.88269 0.03501 0.12978 0.13626 1.17432 0.81411 0.72788 0.54815 0.87576 0.86774 0.88134 0.10862 0.03210 0.10122 1.17426 0.81402 0.72214 0.61769 0.86881 0.91926 0.86783 -0.00775 0.17704 0.05406 1.17427 0.81414 0.72547 0.62194 0.88569 0.89811 0.89320 0.11729 0.19953 0.19256 1.17426 0.81414 0.72256 0.64885 0.89567 0.89018 0.89088 0.17635 0.18664 0.16108 1.17425 0.81418 0.72267 0.63537 0.93801 0.84652 0.89639 0.24346 0.06906 0.16209 1.17426 0.81420 0.72419 0.61214 0.90789 0.89648 0.87241 0.21913 0.14478 0.12332 1.17448 0.81385 0.76606 0.38740 0.91033 0.90653 0.73011 -0.11173 -0.11572 0.12618 1.17415 0.81423 0.72435 0.73246 0.93410 0.89885 0.92190 0.22738 0.20175 0.20884 1.17422 0.81406 0.74431 0.49690 0.87031 0.95189 0.86438 0.07961 0.10465 0.25357 1.17457 0.81357 0.78317 0.31576 0.95922 0.79628 0.80341 0.15699 0.23805 0.20459 0.52394 0.21788 0.52401 0.22697 0.52157 0.22684 0.51962 0.24509 0.51847 0.24393 0.52006 0.24581 0.52134 0.23504 0.51976 0.24886 0.52002 0.22283 0.52287 0.26284 0.52037 0.24103 0.51083 0.25079 0.51147 0.24732 0.51298 0.22298 0.51766 0.22451 -5.0433 -1.7642 0.2153 5.3473 -93.3139 -69.5400 -71.8856 -5.8116 0.8634 0.6677 -15.0674 8.7065 6.3609 -5.8116 0.8634 0.6677 -96.0358 -2.1695 1.1093 2.5832 -23.2044 2.7756 1.8969 0.6163 2.8419 4.0408 -2422.9313 -577.5032 -364.9033 -96.2309 22.2239 17.2929 -4.4832 4.0186 0.0970 -432.8317 -380.2350 -152.7004 -0.0157 3.5561 7.0282 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 0 146.12439999999998 AuxInfo=1/0/N:10,8,7,11,12,5,6,9,3,2,4,1/CRV:4.3,5.2,8.3,12.1/rA:27N1CCCCCCCC3CC3C2HHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s4;s9;s9;s1s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032920 0.000000 6.834145 2.281632 0.000000 5.053110 1.579195 2.463384 0.000000 7.294278 1.554277 1.556066 2.410659 0.000000 5.684672 2.457392 1.558905 1.575490 2.420564 0.000000 5.905939 1.558061 2.452988 2.560018 2.417426 2.963656 0.000000 6.502856 2.454724 1.558307 3.016109 2.410204 2.523592 1.575157 0.000000 3.594628 2.602456 3.729194 1.521393 3.822116 2.675382 3.093117 3.824341 0.000000 3.761505 3.115064 4.870758 2.566438 4.546493 4.023951 3.713857 4.857808 1.516195 0.000000 2.631664 3.713422 4.265171 2.548004 4.780147 3.059736 3.803910 4.206789 1.372799 2.520096 0.000000 1.198671 4.930934 5.657413 3.886432 6.132895 4.489480 4.880817 5.419955 2.477105 2.964394 1.433253 0.000000 6.306162 1.102232 3.333395 2.255689 2.265535 3.450125 2.247829 3.445646 2.965560 2.916631 4.244565 5.294818 0.000000 7.701683 3.334476 1.102279 3.445501 2.270513 2.242015 3.447771 2.244876 4.726087 5.928385 5.133340 6.528059 4.339073 0.000000 5.562031 2.168731 3.111606 1.112359 2.714068 2.197717 3.495956 3.966462 2.112456 2.763121 3.209971 4.445517 2.480621 3.950314 0.000000 7.716063 2.235322 2.238647 2.663707 1.105487 2.701088 3.432192 3.427993 4.156380 4.812525 5.177761 6.546270 2.682348 2.689327 2.507204 0.000000 8.148405 2.231176 2.234537 3.430431 1.104723 3.432984 2.689852 2.674811 4.743582 5.324858 5.709403 7.015778 2.680500 2.690461 3.748001 1.800355 0.000000 6.249962 3.239775 2.216090 2.221723 2.899973 1.104844 3.997546 3.494303 3.334988 4.621113 3.684655 5.075128 4.111437 2.502752 2.328393 2.763644 3.929610 0.000000 5.146181 3.213104 2.201787 2.255329 3.371557 1.103672 3.282848 2.666842 2.790872 4.284199 2.652961 3.994024 4.223927 2.721403 3.028210 3.782271 4.290644 1.777604 0.000000 6.715943 2.200882 3.214502 3.522088 2.868157 3.986553 1.104922 2.228818 4.033053 4.368214 4.806197 5.770317 2.498916 4.086943 4.333567 3.898492 2.716195 4.972040 4.357562 0.000000 4.975408 2.224810 3.223868 2.744435 3.385080 3.310477 1.104460 2.241565 2.689511 3.245445 3.176568 4.039740 2.748653 4.231614 3.762141 4.312601 3.777800 4.390955 3.347894 1.781578 0.000000 6.018169 3.242945 2.221158 3.394362 3.384335 2.709325 2.242817 1.105064 3.883900 5.066340 3.890467 4.993676 4.250367 2.729060 4.433706 4.316650 3.764041 3.689577 2.380332 2.982822 2.416908 0.000000 7.508301 3.198252 2.208149 4.025693 2.846009 3.495159 2.227378 1.105290 4.888410 5.819788 5.291725 6.460839 4.059303 2.513611 4.900174 3.879544 2.678541 4.356121 3.668347 2.376427 2.990045 1.782446 0.000000 4.590318 3.319833 5.146768 2.761210 4.584174 4.285711 4.294689 5.407046 2.168325 1.106641 3.297817 3.820312 2.921119 6.158288 2.502572 4.606934 5.378181 4.672636 4.750596 4.897564 4.059789 5.757965 6.342755 0.000000 4.364301 2.866515 4.884222 2.908635 4.401497 4.370935 3.245575 4.627630 2.167828 1.107082 3.196631 3.632861 2.461591 5.982200 3.261397 4.826196 4.986420 5.115690 4.684877 3.663104 2.777942 4.946683 5.462011 1.775060 0.000000 3.021184 4.169730 5.809105 3.518502 5.612024 4.852563 4.577348 5.693710 2.186759 1.101921 2.658838 2.526131 3.984794 6.852352 3.718318 5.888805 6.393508 5.426358 4.927789 5.215229 3.914781 5.745939 6.672049 1.794335 1.787076 0.000000 3.240997 4.007356 3.934960 2.790817 4.778714 2.686598 3.979723 3.954019 2.151567 3.523612 1.095010 2.141424 4.754410 4.633907 3.517133 5.186335 5.721551 3.247288 1.951532 5.048893 3.485219 3.453651 5.021997 4.215046 4.140274 3.750331 0.000000 1.9468808 0.5489320 0.5213646 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5043 LenP2D= 17786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.18D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -481.941189018798 -481.991768814449 -0.050579795652 -482.151805089473 -0.160036275024 -482.128822532771 0.022982556702 -482.193080897927 -0.064258365156 -482.195647847762 -0.002566949835 -482.195850696085 -0.000202848323 -482.195877461803 -0.000026765718 -482.195878507568 -0.000001045765 -482.195987981223 -0.000109473654 -482.195988321756 -0.000000340534 -482.195988278214 0.000000043542 -482.195988334394 -0.000000056180 -482.195988344572 -0.000000010178 -482.195988344638 -0.000000000066 -482.195988344704 -0.000000000066 -482.195988344696 0.000000000008 -482.195988345 17 4.804286550465e+02 -2.528214258758e+03 8.609886468360e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 498073600 MDV= 433852222 LenX= 433852222 LenY= 433829281 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98417258e+00 -6.94087095e-01 8.47048724e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.081053395 0.015603083 -0.013160482 0.006382552 -0.005678004 -0.017808948 -0.006470893 0.011190239 0.014005181 0.008995611 0.008998544 0.010995722 -0.003829923 -0.004814489 0.000957186 -0.020002773 -0.000154613 0.011937147 -0.008287703 0.001767944 -0.021332508 -0.006465405 0.011206881 0.002939481 0.009437062 -0.033053744 -0.004979278 0.002497141 -0.000405333 -0.002776506 0.011083375 0.016713960 0.005461467 -0.070898832 -0.015162763 0.010108830 0.002034372 -0.005233662 -0.004659667 -0.004158742 0.003858972 0.005086776 0.002804938 -0.006460969 -0.003574619 -0.003567039 -0.004668872 0.002893386 -0.003918412 0.000768237 -0.004279725 -0.002665024 -0.001938313 0.005278050 0.007164493 0.002594367 -0.001001767 -0.002554390 -0.001198631 -0.006089376 0.007195922 -0.003296029 0.002334536 0.005232694 0.004230988 0.004744868 -0.003514286 0.005687957 0.000371878 -0.002010126 -0.006893306 0.003492942 -0.004401489 -0.005272521 -0.005221664 0.005578448 0.004518145 -0.000043683 -0.006714965 0.007091932 0.004320773 0.081053395 0.014570505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -482.213308204748 -482.213324861252 -0.000016656504 -482.213324859323 0.000000001929 -482.213324873562 -0.000000014239 -482.213324877818 -0.000000004256 -482.213324878718 -0.000000000899 -482.213324878771 -0.000000000054 -482.213324878765 0.000000000006 -482.213324879 8 4.795367825336e+02 -2.488554378720e+03 8.416972516867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 498073600 MDV= 433852222 LenX= 433852222 LenY= 433829281 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= 11325 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 O O O O O O O O O O O O O O O O O O O O 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 -14.006959 -9.945850 -9.943220 -9.933612 -9.921809 -9.912965 -9.907453 -9.903792 -9.901583 -9.897956 -9.896204 -9.895397 -0.828621 -0.804781 -0.753820 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1.075078 1.098286 1.117449 1.128836 1.158350 1.179895 1.191997 1.223620 1.236354 1.262490 1.289162 1.357267 1.376317 1.386028 1.440790 1.501416 22.373276 22.496301 22.571318 22.598181 22.616151 22.623842 22.644672 22.667171 22.672693 22.679354 22.726500 31.495026 22.048097 15.956670 15.948666 15.955003 15.957804 15.958589 15.959006 15.955254 15.957355 15.956893 15.958052 15.958202 2.191970 1.285776 1.519611 1.441917 1.417293 1.470410 1.399942 1.465325 1.459166 1.303962 1.353123 0.930721 1.083551 0.945476 1.212193 1.031562 1.077168 1.087917 1.099186 1.149847 1.235937 1.230486 1.268123 1.258001 1.473179 1.301610 1.696817 1.464346 1.329688 1.345721 1.316381 1.352395 1.546665 1.789538 1.411310 1.402509 1.106450 1.103023 1.317303 1.187226 1.213332 1.111910 1.127531 1.069456 1.344572 1.086693 1.248427 1.254129 1.205615 1.279452 1.300296 1.197268 1.136094 1.326332 1.423740 1.396479 1.505772 1.416527 1.499284 1.354487 1.515948 1.662164 1.457318 1.264760 1.268976 1.377337 1.389752 1.458593 1.590585 1.241631 1.719187 1.620943 1.540046 1.674802 1.577424 2.070780 2.154168 2.162904 2.126326 2.739616 2.308142 1.725502 2.076040 1.770357 1.768381 1.966649 2.247727 2.270034 2.008609 1.997541 2.164069 1.699417 1.770849 1.939099 1.615927 1.719922 1.874295 1.974092 2.556308 3.957440 3.066887 2.977072 2.902532 3.111237 3.099170 3.166848 3.144512 3.019927 3.005295 3.068025 2.883423 2.771551 2.725160 2.613748 2.664969 2.813451 2.757566 2.787120 2.807335 2.723283 2.901450 3.531632 2.993459 2.791523 2.864903 2.971976 57.413479 57.418983 57.418838 57.411787 57.393774 57.410925 57.401836 57.369568 57.373520 57.390051 57.388593 80.060249 4.795367825336D+02 PT4226.300S 2017-09-21T15:06:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.010137 -0.204977 -0.131245 -0.207350 -0.522203 -0.560588 -0.501985 -0.488794 0.412517 -0.838031 -0.353885 -0.245624 0.258178 0.249024 0.251594 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.00696 -9.94585 -9.94322 -9.93361 -9.92181 -9.91296 -9.90745 -9.90379 -9.90158 -9.89796 -9.89620 -9.89540 -0.82862 -0.80478 -0.75382 -0.67690 -0.66838 -0.64763 -0.63421 -0.56932 -0.53121 -0.50245 -0.48153 -0.46474 -0.45746 -0.42732 -0.42337 -0.39031 -0.38347 -0.35585 -0.35314 -0.35029 -0.32467 -0.32290 -0.32040 -0.30861 -0.30144 -0.30109 -0.29300 -0.28790 -0.28288 -0.27413 -0.26487 -0.22784 -0.07268 -0.00769 0.05988 0.06991 0.07450 0.08394 0.09000 0.10168 0.10458 0.10874 0.11371 0.12118 0.13503 0.13746 0.13993 0.14771 0.16281 0.17139 0.17432 0.18333 0.18603 0.19631 0.19978 0.20993 0.22288 0.23532 0.24375 0.25465 0.26398 0.27146 0.27788 0.28816 0.29185 0.30209 0.30585 0.31043 0.32001 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-1.14912 0.88031 -1.11699 0.78776 -1.55503 -1.14363 -0.42450 -0.44550 -0.72156 -0.39419 -0.20078 -1.71949 0.68355 0.52573 -0.88099 0.13678 -0.20575 0.84138 -0.62940 0.36556 0.29583 0.23112 -0.54690 0.80099 0.12331 0.09070 0.08440 -0.41655 -0.20687 2.58000 -4.01008 -0.60109 -0.43622 -0.06403 -0.02077 0.01992 0.02290 -0.00364 0.03822 -0.02852 -0.00504 -0.00696 -0.07601 0.02437 0.06588 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.16043 0.82964 0.95148 0.75676 1.05361 0.82064 0.83310 0.16715 0.22960 0.23249 1.17440 0.81408 0.72519 0.59425 0.83698 0.89026 0.86320 0.04145 0.15414 0.08995 1.17439 0.81414 0.72634 0.57006 0.87069 0.85416 0.87055 0.12155 0.04532 0.08060 1.17435 0.81402 0.72013 0.63905 0.85417 0.89960 0.86080 -0.00957 0.17590 0.05411 1.17433 0.81415 0.72287 0.64836 0.87859 0.88180 0.88809 0.13350 0.15777 0.21105 1.17431 0.81418 0.72102 0.65785 0.87330 0.88737 0.89192 0.13410 0.16279 0.19659 1.17431 0.81422 0.72163 0.63740 0.91809 0.83810 0.89316 0.21019 0.07633 0.17811 1.17433 0.81423 0.72395 0.63228 0.90019 0.88477 0.85815 0.21107 0.14811 0.11662 1.17455 0.81387 0.76509 0.42397 0.90736 0.82215 0.78551 -0.08898 -0.02461 0.03967 1.17418 0.81427 0.72237 0.74525 0.93915 0.89678 0.90204 0.23509 0.19253 0.19632 1.17429 0.81413 0.74431 0.52042 0.85607 0.90548 0.88783 0.07694 0.16995 0.20781 1.17463 0.81367 0.78752 0.33130 0.94893 0.78140 0.78604 0.13216 0.22747 0.21628 0.51987 0.23359 0.51875 0.24575 0.51293 0.24685 0.51519 0.26391 0.51468 0.25425 0.51654 0.24584 0.51798 0.28430 0.51592 0.25928 0.51512 0.26186 0.51566 0.27718 0.51633 0.25407 0.50710 0.26182 0.50631 0.24783 0.50844 0.23214 0.50940 0.24958 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.034920 -0.183898 -0.127789 -0.182558 -0.510512 -0.513433 -0.461546 -0.463723 0.381425 -0.817962 -0.357247 -0.199409 0.246539 0.235508 0.240229 0.220905 0.231069 0.237626 0.197723 0.224808 0.223018 0.207163 0.229603 0.231080 0.245864 0.259417 0.241019 0.00000 -2.08422681e+00 -4.78447933e-01 -4.71761103e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2976 -1.2161 -0.1199 5.4367 -97.7147 -70.0263 -70.9792 -2.9989 -1.2911 1.5500 -18.1413 9.5472 8.5942 -2.9989 -1.2911 1.5500 -137.7010 7.4979 -11.5788 1.9732 -7.3510 -11.8668 -1.5728 5.0437 -2.2666 4.1633 -2914.8353 -499.7842 -430.3983 -0.9415 -91.2963 73.6359 -23.9437 -60.1625 -22.1301 -459.0521 -439.2784 -156.5519 -8.5792 -22.1617 28.1493 0 -482.2133249 6.374E-9 1.416E-5 -13.4876343,7.0980806,6.3895537,-2.2296034,-0.9598863,1.1523772 C01 [X(C11H15N1)] -2.0842268 -0.4784479 -0.0471761 @ 0.000044940 -0.000011447 0.000007466 -0.000013665 0.000013537 -0.000028696 -0.000001214 -0.000013378 0.000007024 0.000005044 -0.000017834 -0.000016185 0.000002219 0.000007702 0.000004869 -0.000010795 -0.000009014 0.000007348 0.000021240 0.000000441 0.000035668 0.000025076 0.000008922 -0.000005908 -0.000012641 0.000035898 0.000002256 0.000002451 0.000002556 0.000003191 -0.000018726 -0.000051677 0.000013556 -0.000034284 -0.000003324 0.000014058 0.000002488 0.000008482 -0.000010263 0.000000838 0.000005422 0.000005940 -0.000005234 0.000007180 -0.000010330 -0.000004009 0.000000282 -0.000013712 0.000005506 0.000012411 -0.000016185 -0.000010788 -0.000012056 0.000001801 -0.000000807 0.000001178 0.000008051 -0.000005550 0.000009136 -0.000017338 0.000008575 0.000011926 -0.000001282 0.000005022 0.000003235 0.000015560 -0.000001896 0.000009622 0.000004990 -0.000009467 -0.000011247 -0.000011392 0.000004498 0.000002901 -0.000011406 0.000000496 -0.000003547 0.000000400 0.000000684 -0.000007307 0.000010517 146.12439999999998 AuxInfo=1/0/N:10,8,7,11,12,5,6,9,3,2,4,1/CRV:4.3,5.2,8.3,12.1/rA:27N1CCCCCCCC3CC3C2HHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s4;s9;s9;s1s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000175292 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:10,8,7,11,12,5,6,9,3,2,4,1/CRV:4.3,5.2,8.3,12.1/rA:27N1CCCCCCCC3CC3C2HHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s4;s9;s9;s1s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27917.inp" -scrdir="/scratch/" chk=000175292-Freq.chk nprocshared=4 mem=3GB #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 000175292 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000681 0.000136 0.106009 0.032991 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.397304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 685.1070053993 150 348 150 44 44 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 27 27 27 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 0 146.12439999999998 AuxInfo=1/0/N:10,8,7,11,12,5,6,9,3,2,4,1/CRV:4.3,5.2,8.3,12.1/rA:27N1CCCCCCCC3CC3C2HHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s4;s9;s9;s1s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032921 0.000000 6.834146 2.281632 0.000000 5.053111 1.579196 2.463384 0.000000 7.294279 1.554276 1.556066 2.410659 0.000000 5.684672 2.457393 1.558905 1.575490 2.420565 0.000000 5.905940 1.558062 2.452988 2.560019 2.417426 2.963657 0.000000 6.502856 2.454724 1.558307 3.016109 2.410204 2.523592 1.575157 0.000000 3.594629 2.602456 3.729193 1.521393 3.822116 2.675382 3.093118 3.824340 0.000000 3.761506 3.115063 4.870757 2.566438 4.546493 4.023951 3.713857 4.857807 1.516195 0.000000 2.631665 3.713422 4.265171 2.548004 4.780147 3.059736 3.803911 4.206789 1.372799 2.520096 0.000000 1.198672 4.930934 5.657412 3.886432 6.132895 4.489480 4.880817 5.419955 2.477105 2.964394 1.433253 0.000000 6.306163 1.102232 3.333395 2.255689 2.265535 3.450125 2.247829 3.445646 2.965561 2.916631 4.244566 5.294818 0.000000 7.701683 3.334476 1.102279 3.445501 2.270513 2.242015 3.447772 2.244876 4.726086 5.928384 5.133340 6.528059 4.339073 0.000000 5.562031 2.168731 3.111606 1.112359 2.714068 2.197718 3.495957 3.966462 2.112456 2.763121 3.209971 4.445517 2.480621 3.950314 0.000000 7.716063 2.235322 2.238647 2.663706 1.105486 2.701088 3.432192 3.427992 4.156379 4.812525 5.177761 6.546269 2.682348 2.689326 2.507204 0.000000 8.148405 2.231176 2.234537 3.430431 1.104723 3.432985 2.689852 2.674811 4.743582 5.324858 5.709403 7.015778 2.680500 2.690461 3.748001 1.800355 0.000000 6.249963 3.239775 2.216089 2.221724 2.899973 1.104844 3.997547 3.494303 3.334988 4.621113 3.684655 5.075128 4.111438 2.502752 2.328394 2.763644 3.929610 0.000000 5.146181 3.213104 2.201787 2.255328 3.371557 1.103671 3.282848 2.666843 2.790871 4.284199 2.652961 3.994024 4.223927 2.721403 3.028209 3.782271 4.290644 1.777604 0.000000 6.715943 2.200881 3.214502 3.522087 2.868157 3.986553 1.104921 2.228817 4.033053 4.368213 4.806196 5.770317 2.498915 4.086942 4.333566 3.898491 2.716195 4.972040 4.357562 0.000000 4.975408 2.224810 3.223867 2.744435 3.385080 3.310477 1.104460 2.241565 2.689511 3.245444 3.176567 4.039739 2.748653 4.231614 3.762141 4.312601 3.777801 4.390955 3.347894 1.781579 0.000000 6.018169 3.242945 2.221158 3.394362 3.384335 2.709324 2.242816 1.105064 3.883899 5.066339 3.890466 4.993675 4.250367 2.729060 4.433706 4.316649 3.764041 3.689576 2.380332 2.982821 2.416907 0.000000 7.508301 3.198251 2.208149 4.025693 2.846009 3.495159 2.227378 1.105290 4.888410 5.819787 5.291725 6.460838 4.059303 2.513611 4.900174 3.879543 2.678541 4.356121 3.668347 2.376426 2.990044 1.782447 0.000000 4.590319 3.319833 5.146768 2.761210 4.584174 4.285712 4.294690 5.407046 2.168326 1.106642 3.297818 3.820313 2.921119 6.158288 2.502572 4.606934 5.378181 4.672637 4.750596 4.897563 4.059789 5.757965 6.342755 0.000000 4.364302 2.866515 4.884222 2.908635 4.401497 4.370936 3.245575 4.627630 2.167829 1.107081 3.196631 3.632861 2.461591 5.982200 3.261397 4.826196 4.986420 5.115690 4.684877 3.663104 2.777942 4.946682 5.462011 1.775060 0.000000 3.021184 4.169730 5.809105 3.518502 5.612024 4.852563 4.577349 5.693710 2.186759 1.101922 2.658839 2.526130 3.984794 6.852352 3.718318 5.888804 6.393508 5.426359 4.927789 5.215229 3.914781 5.745938 6.672048 1.794335 1.787076 0.000000 3.240998 4.007355 3.934960 2.790817 4.778714 2.686598 3.979723 3.954019 2.151566 3.523612 1.095009 2.141424 4.754409 4.633907 3.517132 5.186334 5.721551 3.247288 1.951531 5.048892 3.485218 3.453650 5.021996 4.215046 4.140274 3.750330 0.000000 C11H15N 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 0 146.12439999999998 AuxInfo=1/0/N:10,8,7,11,12,5,6,9,3,2,4,1/CRV:4.3,5.2,8.3,12.1/rA:27N1CCCCCCCC3CC3C2HHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s4;s9;s9;s1s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9468807 0.5489320 0.5213646 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= 5253 NPrTT= 26403 LenC2= 5043 LenP2D= 17786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.18D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -481.980892833468 -482.019309219337 -0.038416385869 -482.145145773071 -0.125836553735 -481.470330187266 0.674815585806 -482.120401349443 -0.650071162177 -482.213031290880 -0.092629941437 -482.213258905762 -0.000227614882 -482.213357236270 -0.000098330508 -482.213378415187 -0.000021178917 -482.213382161436 -0.000003746249 -482.213331352336 0.000050809100 -482.213331746125 -0.000000393789 -482.213331702629 0.000000043496 -482.213331751287 -0.000000048658 -482.213331759259 -0.000000007972 -482.213331759369 -0.000000000110 -482.213331759390 -0.000000000021 -482.213331759389 0.000000000001 -482.213331759 18 4.795367941945e+02 -2.488554365068e+03 8.416972337153e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862789. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.55D-15 1.19D-09 XBig12= 2.49D+02 1.15D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.55D-15 1.19D-09 XBig12= 2.13D+02 4.06D+00. 81 vectors produced by pass 2 Test12= 5.55D-15 1.19D-09 XBig12= 1.15D+00 1.07D-01. 81 vectors produced by pass 3 Test12= 5.55D-15 1.19D-09 XBig12= 7.29D-04 3.37D-03. 39 vectors produced by pass 4 Test12= 5.55D-15 1.19D-09 XBig12= 1.04D-07 6.77D-05. 3 vectors produced by pass 5 Test12= 5.55D-15 1.19D-09 XBig12= 5.13D-12 1.96D-07. 1 vectors produced by pass 6 Test12= 5.55D-15 1.19D-09 XBig12= 1.23D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 367 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.825 -11.191 107.281 8.089 -0.106 92.329 273.180 -42.729 194.710 27.657 -4.117 154.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1116.900S 2017-09-21T15:11:42.000+02:00 -14.00695 -9.94584 -9.94321 -9.93360 -9.92180 -9.91296 -9.90746 -9.90379 -9.90159 -9.89796 -9.89621 -9.89540 -0.82862 -0.80478 -0.75382 -0.67690 -0.66838 -0.64763 -0.63421 -0.56932 -0.53121 -0.50246 -0.48154 -0.46475 -0.45745 -0.42732 -0.42337 -0.39031 -0.38347 -0.35586 -0.35315 -0.35029 -0.32466 -0.32290 -0.32039 -0.30861 -0.30144 -0.30109 -0.29300 -0.28790 -0.28288 -0.27413 -0.26487 -0.22783 -0.07267 -0.00769 0.05988 0.06992 0.07451 0.08395 0.08999 0.10169 0.10458 0.10874 0.11371 0.12117 0.13504 0.13745 0.13994 0.14770 0.16281 0.17139 0.17433 0.18334 0.18604 0.19631 0.19978 0.20992 0.22288 0.23533 0.24377 0.25465 0.26398 0.27146 0.27787 0.28814 0.29184 0.30209 0.30585 0.31043 0.32001 0.33591 0.34745 0.36257 0.37288 0.38344 0.40173 0.40544 0.41712 0.43211 0.43622 0.44291 0.44984 0.45176 0.46916 0.47108 0.48477 0.50107 0.50832 0.51951 0.52301 0.53738 0.55825 0.58887 0.62344 0.63257 0.65105 0.67124 0.68925 0.74647 0.80138 0.85253 0.89861 0.90962 0.94014 0.95283 0.96821 0.99707 1.01293 1.02748 1.04001 1.04798 1.07507 1.09829 1.11745 1.12884 1.15835 1.17989 1.19199 1.22361 1.23635 1.26248 1.28919 1.35728 1.37631 1.38603 1.44079 1.50142 22.37329 22.49630 22.57132 22.59817 22.61616 22.62384 22.64467 22.66717 22.67268 22.67936 22.72652 31.49503 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.034928 -0.183892 -0.128036 -0.182467 -0.510435 -0.513608 -0.461695 -0.463553 0.381710 -0.818020 -0.357379 -0.199409 0.246533 0.235578 0.240213 0.220903 0.231057 0.237659 0.197777 0.224854 0.223029 0.207167 0.229571 0.231089 0.245865 0.259417 0.241001 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.034928 0.062642 0.107541 0.057747 -0.058475 -0.078172 -0.013812 -0.026816 0.381710 -0.081650 -0.116378 -0.199409 0.00000 -2.03348411e+00 5.27553927e-01 -4.03020299e-01 1.54824847e+02 -1.11907956e+01 1.07281374e+02 8.08935940e+00 -1.06148108e-01 9.23292624e+01 -21.5586 -8.1231 -4.6395 -0.0002 0.0004 0.0004 24.3363 70.5103 105.1873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0479 70.2014 105.1520 138.9408 160.4419 201.7213 245.1509 309.3668 368.6024 388.8471 420.5507 434.7803 466.7394 519.8827 552.0823 641.4411 730.2506 747.9445 783.6623 804.3081 826.7352 855.4674 872.0196 896.7902 924.8556 936.6854 948.9426 961.2885 975.3996 991.6098 1016.6518 1021.7385 1034.4868 1057.7310 1079.1349 1114.5638 1120.5778 1137.8757 1169.3649 1189.5147 1204.7291 1236.6229 1244.8893 1249.4934 1267.5214 1282.3187 1292.2565 1297.0481 1305.3182 1317.5471 1354.0118 1393.9520 1462.7882 1463.2459 1466.4522 1469.0026 1472.1194 1492.1737 1634.8910 2160.8934 2940.1986 2974.0439 2996.2624 3003.6630 3007.9776 3010.8606 3048.2154 3049.6452 3059.6797 3064.7008 3069.6738 3073.7828 3077.7211 3098.7286 3143.1931 3.3168 3.4422 3.3651 4.6713 1.1216 2.9398 3.0812 2.9617 2.1205 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