Gaussian 09 GINC-KIMIK2073 CBGUSER 000220412 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:15,17,6,7,8,12,14,16,9,10,11,13,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1N2NCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s4s8s9;s5s9;s11;s1s4s12;s2s5;s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s12;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24610.inp" -scrdir="/scratch/" chk=000220412.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220412 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 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 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 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 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 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 11 12 12 14 15 15 15 16 17 17 17 13 16 14 16 10 13 11 14 25 7 8 18 19 9 20 21 10 22 23 10 11 12 13 24 15 26 27 28 17 29 30 31 1.383 1.4142 1.2104 1.1956 1.3519 1.3687 1.4214 1.4224 1.0224 1.5539 1.5465 1.1024 1.1023 1.5002 1.105 1.1048 1.502 1.1065 1.1074 1.4188 1.4055 1.4103 1.3978 1.0952 1.5027 1.0981 1.1045 1.0983 1.4861 1.1032 1.1009 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 10 11 11 14 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 10 4 4 8 5 5 9 11 11 13 1 1 4 2 2 5 14 14 14 26 26 27 1 1 3 16 16 16 29 29 30 1 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 13 14 25 25 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 11 11 8 9 9 9 12 12 13 24 24 4 12 12 5 15 15 26 27 28 27 28 28 3 17 17 29 30 31 30 31 31 121.9242 114.8995 126.0733 115.5927 118.3334 107.6296 110.6312 110.638 110.6571 110.6763 106.6404 105.352 110.6903 110.7353 111.3729 111.4382 107.3059 104.7002 112.2493 112.1899 111.1557 110.8641 105.8089 110.4764 130.4051 119.1185 124.1018 124.0573 111.8405 119.1902 122.6182 118.1911 117.6812 121.8441 120.4746 116.4862 117.2685 126.0478 122.5356 124.2344 113.23 112.7265 109.6286 112.6579 106.6696 108.1699 106.6404 122.3155 106.2957 131.2696 110.3393 111.0754 112.4132 107.6845 106.9017 108.2209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 13 10 10 14 14 25 25 11 11 25 25 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 20 20 21 21 6 6 22 22 23 23 7 7 11 11 7 7 10 10 5 5 9 9 11 11 24 24 2 2 2 5 5 5 1 1 1 3 3 3 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 13 13 16 16 10 10 13 13 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 4 12 3 17 8 9 1 12 9 12 9 12 2 15 2 15 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 11 10 11 10 11 4 9 4 9 4 9 4 8 4 8 5 12 5 12 13 24 13 24 1 4 1 4 26 27 28 26 27 28 29 30 31 29 30 31 -49.1227 135.6716 -20.0907 163.4655 -179.5296 0.6945 -175.46 -0.7319 -179.5403 0.7423 0.761 -178.9564 0.3719 -179.6936 -179.9368 -0.0023 0.3561 -120.1524 120.9673 121.365 0.8565 -118.0238 -120.6804 118.8112 -0.0692 -0.333 -121.0274 119.9761 -121.3257 117.9799 -1.0165 120.6794 -0.015 -119.0114 -0.2461 179.8046 119.8129 -60.1364 -120.3949 59.6558 -179.6102 0.1898 -58.193 121.607 59.2015 -120.9985 179.8368 0.0366 -0.2074 179.9924 -0.0922 179.6377 179.9621 -0.3079 -179.9952 -0.068 0.2848 -179.7881 174.9476 0.2562 -4.9806 -179.672 118.7984 0.1413 -118.4357 -61.1348 -179.7919 61.6311 -102.8812 137.7746 16.3469 81.118 -38.2262 -159.6539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7591 LenP2D= 24860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.45D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00097 0.00263 0.00757 0.01001 0.01269 0.01389 0.01401 0.01408 0.01524 0.01898 0.01994 0.02044 0.02056 0.02307 0.02674 0.03172 0.03388 0.03599 0.04344 0.04909 0.05218 0.05681 0.05919 0.07091 0.07213 0.07321 0.07370 0.07482 0.07591 0.08067 0.08323 0.09324 0.11003 0.14999 0.15608 0.15998 0.16022 0.16084 0.16214 0.16409 0.16710 0.18394 0.20875 0.21852 0.23253 0.23431 0.23772 0.24795 0.24937 0.25065 0.25306 0.26559 0.27040 0.27727 0.29317 0.30699 0.32021 0.32167 0.32874 0.32973 0.33027 0.33159 0.33161 0.33221 0.33395 0.33411 0.33447 0.33647 0.33860 0.33913 0.33927 0.34600 0.34973 0.36709 0.38120 0.40506 0.42325 0.43456 0.43953 0.45041 0.46638 0.50801 0.52148 0.55365 0.87555 0.98634 RFO step: Lambda=-6.17104408D-08. 1 2 3 0.00173756 0.00000385 0.00000000 0.00000373 0.00000004 0.00000004 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 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 2.69641 2.69699 2.38505 2.34620 2.57004 2.55599 2.67650 2.65384 1.93274 2.96378 2.94724 2.08444 2.08837 2.87265 2.09732 2.09425 2.86777 2.08460 2.09354 2.67100 2.68255 2.68770 2.66050 2.05776 2.88752 2.08973 2.07707 2.08991 2.85500 2.08775 2.07773 2.08321 2.07396 2.00701 2.24353 2.01165 2.02800 1.84737 1.95523 1.90398 1.96722 1.90993 1.87941 1.79876 1.93450 1.94103 1.93389 1.98693 1.86973 1.80149 1.97703 1.95018 1.95598 1.91236 1.86749 1.93255 2.27720 2.07314 2.17140 2.17408 1.93753 2.07026 2.15662 2.05631 2.05018 2.11787 2.11512 2.03537 2.04042 2.20560 2.15386 2.14737 1.98195 1.94582 1.89567 1.93923 1.89875 1.88702 1.89643 2.15405 1.90192 2.22712 1.90650 1.91785 1.92781 1.90839 1.87431 1.92830 -1.13843 2.06325 -0.19382 2.96173 -3.11359 0.00569 -3.08279 -0.00774 -3.13376 0.01106 0.01182 -3.12655 0.00862 -3.12893 -3.13700 0.00865 0.41291 -1.65675 2.54841 2.56345 0.49379 -1.58423 -1.64058 2.57294 0.49492 -0.41417 -2.53321 1.63919 -2.55712 1.60703 -0.50376 1.63533 -0.48370 -2.59449 -0.25982 2.90881 1.81027 -1.30429 -2.36421 0.80442 -2.89653 0.26475 -0.76333 2.39795 1.30693 -1.81498 -3.12397 -0.00210 -0.00584 3.11603 -0.01867 3.11988 -3.13141 0.00714 3.12970 -0.00702 -0.00869 3.13777 3.08445 0.00958 -0.06200 -3.13688 2.13819 0.04627 -2.03877 -1.00744 -3.09936 1.09879 -1.26895 2.92072 0.78887 1.88735 -0.20616 -2.33801 -0.00008 0.00008 0.00005 -0.00006 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00037 0.00012 -0.00006 0.00009 -0.00001 0.00001 -0.00008 0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00006 -0.00003 0.00002 -0.00008 0.00009 -0.00012 0.00016 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00005 0.00001 -0.00007 0.00032 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00005 0.00000 -0.00003 0.00008 -0.00001 -0.00008 0.00001 0.00000 0.00005 0.00002 -0.00003 0.00008 -0.00011 0.00003 -0.00005 0.00008 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00006 0.00003 0.00003 0.00003 0.00003 -0.00006 0.00021 -0.00011 -0.00008 0.00001 -0.00011 0.00010 0.00007 -0.00008 -0.00009 0.00008 0.00002 0.00001 0.00000 -0.00022 0.00022 -0.00023 0.00000 0.00012 -0.00022 0.00010 0.00023 0.00006 -0.00020 -0.00005 -0.00039 -0.00005 0.00010 -0.00015 0.00014 0.00020 0.00027 -0.00001 0.00006 -0.00004 -0.00023 0.00017 -0.00002 -0.00001 0.00003 0.00005 -0.00001 0.00004 0.00005 0.00004 0.00009 0.00010 -0.00002 -0.00007 -0.00015 -0.00001 -0.00006 -0.00014 -0.00009 -0.00014 -0.00022 0.00005 0.00001 -0.00005 -0.00009 0.00002 -0.00003 0.00018 0.00005 0.00027 0.00014 0.00035 0.00022 -0.00020 -0.00007 -0.00016 -0.00003 0.00011 0.00004 0.00006 0.00000 0.00013 0.00008 0.00020 0.00015 0.00001 -0.00029 0.00006 -0.00024 0.00113 0.00105 0.00114 0.00132 0.00124 0.00133 -0.00404 -0.00363 -0.00399 -0.00440 -0.00399 -0.00435 -0.00005 0.00007 0.00000 -0.00004 0.00000 0.00003 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 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-0.00014 -0.00017 -0.00023 -0.00021 -0.00023 -0.00016 -0.00013 -0.00016 0.00020 0.00016 0.00008 0.00027 0.00023 0.00014 0.00019 0.00015 0.00006 0.00009 0.00003 -0.00002 -0.00008 0.00007 0.00001 0.00008 -0.00015 0.00016 -0.00007 0.00026 0.00003 -0.00018 0.00004 -0.00013 0.00009 0.00006 0.00023 0.00000 0.00016 0.00015 0.00009 -0.00002 -0.00009 0.00001 -0.00018 0.00008 -0.00012 0.00321 0.00300 0.00323 0.00320 0.00299 0.00322 -0.00394 -0.00352 -0.00386 -0.00445 -0.00403 -0.00437 2.69605 2.69743 2.38517 2.34610 2.57013 2.55600 2.67655 2.65374 1.93275 2.96381 2.94722 2.08443 2.08839 2.87267 2.09733 2.09422 2.86784 2.08457 2.09355 2.67094 2.68262 2.68756 2.66065 2.05777 2.88754 2.08971 2.07707 2.08992 2.85496 2.08779 2.07776 2.08312 2.07411 2.00705 2.24351 2.01162 2.02804 1.84741 1.95518 1.90396 1.96717 1.90991 1.87952 1.79878 1.93440 1.94104 1.93390 1.98692 1.86980 1.80149 1.97709 1.95004 1.95599 1.91231 1.86760 1.93256 2.27722 2.07312 2.17135 2.17408 1.93757 2.07020 2.15665 2.05633 2.05024 2.11790 2.11503 2.03548 2.04043 2.20549 2.15384 2.14725 1.98208 1.94603 1.89559 1.93906 1.89886 1.88701 1.89636 2.15397 1.90172 2.22740 1.90629 1.91790 1.92791 1.90812 1.87443 1.92849 -1.13979 2.06172 -0.19353 2.96153 -3.11390 0.00563 -3.08276 -0.00752 -3.13334 0.01130 0.01208 -3.12646 0.00870 -3.12884 -3.13676 0.00889 0.41274 -1.65689 2.54824 2.56322 0.49358 -1.58447 -1.64074 2.57281 0.49476 -0.41397 -2.53305 1.63926 -2.55685 1.60726 -0.50362 1.63552 -0.48355 -2.59443 -0.25973 2.90883 1.81025 -1.30437 -2.36414 0.80443 -2.89646 0.26460 -0.76317 2.39788 1.30719 -1.81495 -3.12415 -0.00206 -0.00597 3.11612 -0.01861 3.12011 -3.13142 0.00730 3.12985 -0.00693 -0.00872 3.13768 3.08447 0.00940 -0.06192 -3.13699 2.14139 0.04926 -2.03554 -1.00424 -3.09637 1.10201 -1.27289 2.91720 0.78501 1.88290 -0.21019 -2.34238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.008925 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.936890e-07 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 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 11 12 12 14 15 15 15 16 17 17 17 13 16 14 16 10 13 11 14 25 7 8 18 19 9 20 21 10 22 23 10 11 12 13 24 15 26 27 28 17 29 30 31 1.4269 1.4272 1.2621 1.2416 1.36 1.3526 1.4163 1.4044 1.0228 1.5684 1.5596 1.103 1.1051 1.5201 1.1099 1.1082 1.5176 1.1031 1.1079 1.4134 1.4195 1.4223 1.4079 1.0889 1.528 1.1058 1.0991 1.1059 1.5108 1.1048 1.0995 1.1024 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 10 11 11 14 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 10 4 4 8 5 5 9 11 11 13 1 1 4 2 2 5 14 14 14 26 26 27 1 1 3 16 16 16 29 29 30 1 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 13 14 25 25 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 11 11 8 9 9 9 12 12 13 24 24 4 12 12 5 15 15 26 27 28 27 28 28 3 17 17 29 30 31 30 31 31 118.8289 114.9933 128.545 115.2591 116.1956 105.8464 112.0267 109.0899 112.7132 109.431 107.6825 103.0614 110.8388 111.2128 110.8039 113.8426 107.1274 103.2177 113.2754 111.7369 112.0695 109.5699 106.9996 110.7269 130.4739 118.7822 124.4118 124.5653 111.0124 118.617 123.565 117.8177 117.4667 121.3452 121.1875 116.6182 116.9075 126.3719 123.407 123.035 113.5575 111.4871 108.6137 111.1095 108.7904 108.118 108.6573 123.4182 108.9718 127.6045 109.2346 109.8847 110.4555 109.3424 107.3902 110.4836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 13 13 10 10 14 14 25 25 11 11 25 25 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 20 20 21 21 6 6 22 22 23 23 7 7 11 11 7 7 10 10 5 5 9 9 11 11 24 24 2 2 2 5 5 5 1 1 1 3 3 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 13 13 16 16 10 10 13 13 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 4 12 3 17 8 9 1 12 9 12 9 12 2 15 2 15 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 11 10 11 10 11 4 9 4 9 4 9 4 8 4 8 5 12 5 12 13 24 13 24 1 4 1 4 26 27 28 26 27 28 29 30 31 29 30 -65.227 118.2154 -11.1051 169.6947 -178.3953 0.326 -176.6306 -0.4436 -179.5511 0.6338 0.6773 -179.1379 0.4936 -179.2743 -179.7366 0.4956 23.658 -94.9249 146.0133 146.8749 28.2919 -90.7698 -93.9986 147.4185 28.3567 -23.7304 -145.142 93.9185 -146.5122 92.0762 -28.8632 93.6977 -27.714 -148.6534 -14.8867 166.6624 103.7206 -74.7302 -135.4593 46.0899 -165.9592 15.1688 -43.7356 137.3924 74.8814 -103.9907 -178.9903 -0.1203 -0.3348 178.5352 -1.07 178.7559 -179.4168 0.409 179.3185 -0.4023 -0.498 179.7812 176.7261 0.5489 -3.5525 -179.7298 122.5091 2.6509 -116.8128 -57.722 -177.5802 62.9561 -72.7054 167.3452 45.199 108.1373 -11.8122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:15,17,6,7,8,12,14,16,9,10,11,13,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1N2NCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s4s8s9;s5s9;s11;s1s4s12;s2s5;s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s12;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707680 0.000000 2.288425 6.289496 0.000000 2.339777 5.248548 2.978826 0.000000 4.856095 2.310878 6.189157 4.282666 0.000000 5.958483 6.659451 6.353016 3.724929 4.542264 0.000000 5.579398 5.293823 6.316506 3.697483 3.072676 1.553924 0.000000 4.858377 6.637387 5.079402 2.521988 4.853331 1.546542 2.502429 0.000000 4.103925 4.305818 5.018883 2.447256 2.438117 2.428885 1.500159 2.419647 0.000000 3.548049 5.257682 4.147667 1.351884 3.732532 2.413849 2.398492 1.501985 1.418840 0.000000 3.653361 2.913161 4.932299 2.861887 1.421411 3.816435 2.638021 3.736148 1.405473 2.435001 0.000000 2.374441 2.798318 3.923863 2.465518 2.484003 4.775155 3.867304 4.256426 2.415963 2.762137 1.410251 0.000000 1.383026 4.150367 2.815183 1.368703 3.730209 4.665932 4.201840 3.721609 2.723567 2.293255 2.402933 1.397785 0.000000 5.261985 1.210412 6.740048 5.270251 1.422378 5.963406 4.491267 6.200290 3.783890 4.967668 2.534659 3.019392 4.412499 0.000000 6.764485 2.402046 8.191099 6.647985 2.442833 6.743703 5.195973 7.253441 4.859650 6.175338 3.812324 4.499640 5.882216 1.502720 0.000000 1.414175 5.888471 1.195552 2.920842 6.022142 6.594195 6.442858 5.321567 5.035600 4.230093 4.776532 3.577391 2.445637 6.459329 7.953256 0.000000 2.321156 6.715820 2.445744 4.155159 7.154126 7.873255 7.739278 6.551840 6.311977 5.499985 5.966918 4.671547 3.631691 7.438440 8.933480 1.486096 0.000000 6.672714 7.304171 6.758539 4.431146 5.154352 1.102430 2.199375 2.193188 3.191284 3.178006 4.526011 5.502580 5.391997 6.561059 7.246947 7.168282 8.514256 0.000000 6.640320 7.290930 7.194979 4.423957 5.148393 1.102309 2.199371 2.193340 3.186461 3.173529 4.519806 5.497607 5.387378 6.552021 7.241279 7.336663 8.522043 1.768170 0.000000 6.150934 5.365238 6.694084 4.387389 3.121984 2.202045 1.104984 3.254661 2.163258 3.153048 3.004224 4.292322 4.775155 4.462219 4.977236 6.946986 8.316874 2.332828 2.933040 0.000000 6.126341 5.352724 7.147518 4.390139 3.115948 2.202463 1.104778 3.260661 2.163914 3.157340 3.002485 4.295212 4.780284 4.452496 4.969309 7.132548 8.336083 2.928991 2.333596 1.779835 0.000000 5.099633 7.260894 5.441769 2.858660 5.565920 2.216271 3.277193 1.106452 3.181903 2.163273 4.419831 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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 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 1.13229 0.85935 0.94542 0.87884 1.02850 1.21021 1.22648 0.17539 0.40501 0.42302 1.13243 0.85926 0.97197 0.83771 1.23437 1.17455 1.00960 0.32651 0.29358 0.36600 1.13246 0.85919 0.97880 0.82595 1.28738 1.05745 1.06477 0.40755 0.30586 0.23142 1.15970 0.83034 0.88297 0.75615 1.13091 0.94087 0.87299 0.23287 -0.11746 0.27932 1.15916 0.83111 0.82279 0.75653 0.97019 0.97845 1.16430 0.16623 0.12521 0.49237 1.17428 0.81425 0.72350 0.62122 0.84421 0.88435 0.93318 0.06316 0.13865 0.24801 1.17423 0.81420 0.72168 0.65615 0.90664 0.85652 0.92497 0.18226 0.09594 0.23550 1.17423 0.81420 0.72491 0.63147 0.88575 0.86979 0.93471 0.09094 0.11421 0.23958 1.17427 0.81380 0.74657 0.41498 0.90963 0.90422 0.81546 -0.01880 -0.10085 0.23268 1.17443 0.81384 0.76955 0.38216 0.88897 0.91209 0.76038 0.20958 -0.02764 0.21653 1.17437 0.81398 0.76542 0.29236 0.83763 0.94692 0.79899 -0.08852 -0.11590 0.18863 1.17425 0.81404 0.74441 0.56516 0.88958 0.97220 0.80120 0.03046 0.19221 0.23936 1.17438 0.81399 0.77912 0.28712 0.85942 0.85053 0.82576 0.07247 0.02989 0.19336 1.17452 0.81413 0.79636 0.21640 0.92722 0.83575 0.73654 0.02702 0.08112 0.14724 1.17415 0.81428 0.72471 0.72192 0.87537 0.95242 0.93135 0.15198 0.27085 0.20622 1.17463 0.81400 0.81363 0.20339 0.82360 0.79776 0.83583 0.10249 0.09710 0.08523 1.17414 0.81434 0.72822 0.70332 0.91492 0.91639 0.92890 0.18235 0.20007 0.20846 0.51673 0.25145 0.51689 0.25250 0.51403 0.25312 0.51430 0.25394 0.51051 0.24842 0.50955 0.24479 0.49706 0.18220 0.49705 0.17592 0.50720 0.24836 0.50309 0.22948 0.50703 0.24779 0.50190 0.24516 0.50520 0.25208 0.50406 0.22820 -4.9622 -2.1285 -1.1303 5.5165 -77.3463 -96.7648 -102.8329 9.4293 -8.2100 0.0385 14.9684 -4.4502 -10.5183 9.4293 -8.2100 0.0385 -40.4122 -46.2408 -32.5280 22.1347 48.0975 -32.2270 -11.9014 -3.8029 -6.5509 -2.5423 -3325.6587 -2426.9933 -228.6488 12.2028 -138.3866 28.8261 -12.0911 -27.5442 -16.3495 -955.2034 -717.4368 -422.0344 -0.9737 2.2006 -15.3078 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:15,17,6,7,8,12,14,16,9,10,11,13,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1N2NCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s4s8s9;s5s9;s11;s1s4s12;s2s5;s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s12;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.864921 0.000000 2.351614 6.108397 0.000000 2.365343 5.352536 3.115891 0.000000 4.915447 2.348812 5.969367 4.286522 0.000000 5.978081 6.703117 6.486485 3.722035 4.525804 0.000000 5.653641 5.366570 6.268021 3.724862 3.085940 1.568367 0.000000 4.910130 6.724782 5.208266 2.546639 4.849597 1.559611 2.495594 0.000000 4.159545 4.384216 4.957319 2.455323 2.438660 2.418310 1.520143 2.416409 0.000000 3.587900 5.342555 4.208555 1.360006 3.725670 2.411996 2.414433 1.517560 1.413434 0.000000 3.709405 2.982324 4.780095 2.871209 1.416343 3.811627 2.669709 3.748872 1.419544 2.438242 0.000000 2.415850 2.908407 3.771834 2.463755 2.501270 4.767698 3.905495 4.273139 2.433578 2.763883 1.422268 0.000000 1.426881 4.277489 2.815782 1.352571 3.748449 4.648820 4.230710 3.730672 2.734101 2.287683 2.419107 1.407874 0.000000 5.375967 1.262116 6.517298 5.304386 1.404353 5.926541 4.480147 6.199985 3.784895 4.974122 2.541083 3.079032 4.478137 0.000000 6.902508 2.455695 7.962225 6.687923 2.454039 6.685414 5.157713 7.234207 4.855833 6.177695 3.832504 4.579144 5.962823 1.528012 0.000000 1.427188 5.834278 1.241553 3.026993 5.925315 6.695375 6.471613 5.445140 5.041447 4.302704 4.717301 3.492610 2.456984 6.378043 7.885989 0.000000 2.391934 6.801956 2.472478 4.301926 7.195821 8.020209 7.869379 6.728035 6.419580 5.639621 6.032885 4.713352 3.729805 7.508603 9.024833 1.510800 0.000000 6.928021 7.562041 7.185145 4.626781 5.311451 1.103039 2.230265 2.231047 3.344091 3.341533 4.721371 5.730078 5.607166 6.707805 7.330353 7.526007 8.878205 0.000000 6.299303 7.002293 7.117299 4.133351 4.877775 1.105119 2.194259 2.190988 2.944017 2.939302 4.220784 5.142652 5.028023 6.231493 6.951792 7.158625 8.382384 1.782835 0.000000 6.168404 5.584090 6.439698 4.302452 3.318842 2.220359 1.109854 3.049868 2.177396 3.050359 3.113500 4.362201 4.757082 4.635903 5.162655 6.826155 8.290920 2.429633 3.065279 0.000000 6.282955 5.320715 7.156605 4.528167 3.012272 2.223908 1.108232 3.409699 2.213817 3.282988 3.004129 4.344101 4.879042 4.306111 4.745500 7.245479 8.593083 2.796467 2.385718 1.784490 0.000000 5.092919 7.445582 5.514845 2.817772 5.685476 2.238065 3.418630 1.103121 3.274075 2.185830 4.520313 4.859432 4.105274 7.001976 8.085373 5.618061 6.738361 2.828450 2.414048 4.088725 4.181212 0.000000 5.254515 7.224850 5.044228 2.966220 5.385810 2.222498 3.049381 1.107851 3.038874 2.157916 4.304167 4.766408 4.155983 6.715072 7.734113 5.518871 6.841419 2.449520 3.072635 3.234071 4.082900 1.777302 0.000000 2.640462 2.228856 4.084868 3.431794 2.783066 5.811806 4.841027 5.362003 3.435841 3.851637 2.195422 1.088921 2.180738 2.827555 4.347334 3.675440 4.698920 6.768068 6.152597 5.232975 5.160169 5.929258 5.832123 0.000000 5.758203 3.223709 6.694439 4.786898 1.022763 4.178250 2.644458 4.812743 2.552976 3.959424 2.070828 3.378931 4.489606 2.070348 2.513394 6.740213 8.063220 4.832224 4.523257 2.765398 2.348297 5.699437 5.339031 3.785180 0.000000 7.362830 3.196691 8.589748 6.949618 2.742805 6.516943 5.047718 7.248314 4.954048 6.314452 4.113259 5.014967 6.347337 2.189877 1.105836 8.454805 9.591665 7.148090 6.633325 5.169743 4.417890 8.042149 7.851785 4.910928 2.531957 0.000000 7.365319 2.567399 8.470260 7.452515 3.372809 7.738584 6.222669 8.215635 5.810441 7.076359 4.665323 5.180446 6.588027 2.148272 1.099139 8.329120 9.358160 8.411647 7.984293 6.236575 5.820179 9.041686 8.715176 4.733190 3.582064 1.792764 0.000000 7.352680 3.162859 8.117592 6.957674 2.775246 6.679714 5.113120 7.286696 4.997516 6.344362 4.133780 5.004511 6.336801 2.185208 1.105934 8.207971 9.438376 7.186857 7.077031 4.882667 4.773093 8.227673 7.655452 4.880111 2.598592 1.790698 1.791351 0.000000 2.746329 7.449766 3.102212 4.343397 7.659087 7.995242 8.035732 6.647402 6.635858 5.702199 6.414349 5.161502 4.017568 8.084571 9.612334 2.145418 1.104791 8.857856 8.254935 8.557313 8.750708 6.477167 6.818510 5.282852 8.479520 10.081117 10.001286 10.068217 0.000000 3.336219 7.519505 2.650987 5.080862 7.961537 8.749050 8.607013 7.404739 7.189761 6.389478 6.823219 5.531876 4.578759 8.246160 9.739555 2.149736 1.099488 9.537473 9.195401 8.927884 9.394010 7.443807 7.374812 5.489970 8.820499 10.378827 10.047674 10.077169 1.798358 0.000000 2.548258 6.421301 3.238312 4.790418 7.138256 8.485764 8.193982 7.310585 6.694031 6.089832 6.102183 4.703512 3.964203 7.265665 8.761494 2.159138 1.102386 9.409599 8.783636 8.656325 8.811150 7.356456 7.536661 4.459921 8.071028 9.336623 8.982587 9.267401 1.778715 1.808984 0.000000 0.5328248 0.3314623 0.2144248 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7587 LenP2D= 24770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.56D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.462454180525 -799.368499027317 0.093955153208 -799.721944697269 -0.353445669952 -799.768099553453 -0.046154856184 -799.852947392992 -0.084847839539 -799.858787650481 -0.005840257489 -799.859908851838 -0.001121201356 -799.860020352035 -0.000111500198 -799.860033484890 -0.000013132855 -799.860035563161 -0.000002078270 -799.860098004855 -0.000062441694 -799.860098219090 -0.000000214236 -799.860098211125 0.000000007965 -799.860098346004 -0.000000134879 -799.860098353420 -0.000000007416 -799.860098353911 -0.000000000491 -799.860098353976 -0.000000000066 -799.860098354005 -0.000000000028 -799.860098354 18 7.968397496374e+02 -4.216378015468e+03 1.445449020223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95227787e+00 -8.37418491e-01 -4.44703333e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 -0.002279437 0.012925752 -0.014609139 0.043676210 0.059377303 -0.004613037 0.012609538 -0.035012012 0.061198871 0.001931802 0.009015492 -0.001027964 0.003479989 0.002479846 -0.000310080 -0.002009850 -0.010124301 0.000301955 -0.010619295 0.001525969 0.000700471 0.008972293 -0.006257670 -0.000009787 0.011478999 -0.008923738 -0.000435194 -0.005584799 0.008535257 0.000918272 -0.012510034 0.005098473 0.001080475 0.003262069 0.011760220 0.000601360 -0.004021305 -0.023192502 0.000813927 -0.033660376 -0.063172063 0.003724920 -0.015920448 0.011268897 0.001196860 -0.011499882 0.031372116 -0.047645513 0.017742569 0.013006136 -0.006922859 -0.000704057 -0.000346266 0.000359234 -0.000767719 -0.000394144 -0.000439144 -0.002948918 -0.000154624 0.001448376 -0.003271435 -0.000229451 -0.001061245 0.000211569 0.001309362 0.000114193 -0.000100850 0.001505838 -0.000660745 0.000904791 -0.005602300 -0.000130880 -0.001221623 0.001888837 -0.000007193 -0.000775468 -0.004437230 -0.003512813 0.003093244 -0.001436752 -0.000239995 -0.000174078 -0.004226497 0.003691111 0.001033005 -0.002391077 0.000622982 0.001914488 -0.001779560 0.002201917 -0.002240990 -0.003389312 0.002650666 0.063172063 0.015465247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.873578531410 -799.873593621708 -0.000015090298 -799.873592135296 0.000001486413 -799.873593736338 -0.000001601042 -799.873593776163 -0.000000039825 -799.873593777508 -0.000000001345 -799.873593777625 -0.000000000117 -799.873593777665 -0.000000000041 -799.873593777678 -0.000000000012 -799.873593778 9 7.961543307890e+02 -4.197326186009e+03 1.436246331611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802323 -18.759491 -18.754946 -14.059701 -13.998324 -10.030623 -10.025114 -9.992650 -9.976314 -9.945844 -9.923475 -9.923305 -9.918069 -9.912866 -9.911118 -9.904418 -9.903959 -1.007830 -0.968983 -0.939730 -0.884769 -0.866304 -0.773773 -0.739469 -0.697877 -0.684192 -0.660904 -0.653108 -0.599941 -0.582834 -0.546407 -0.535453 -0.518023 -0.490041 -0.446316 -0.439098 -0.437508 -0.430472 -0.421893 -0.413043 -0.407100 -0.403458 -0.380789 -0.375150 -0.371784 -0.368083 -0.360843 -0.360147 -0.350712 -0.340456 -0.331993 -0.323818 -0.322874 -0.318652 -0.302201 -0.291029 -0.264108 -0.233177 -0.225158 -0.220985 -0.215129 -0.208995 -0.071561 -0.050455 -0.035884 -0.020943 0.024726 0.072000 0.078446 0.085432 0.086893 0.094774 0.104489 0.113045 0.124306 0.129405 0.138759 0.142145 0.142865 0.149288 0.160268 0.161165 0.166613 0.171372 0.178377 0.183081 0.196307 0.201304 0.207646 0.211610 0.223201 0.231869 0.236485 0.240636 0.246766 0.250857 0.258819 0.267265 0.271016 0.273113 0.282703 0.284743 0.289675 0.300112 0.304807 0.314253 0.317239 0.338160 0.339509 0.347789 0.362735 0.368450 0.372918 0.380210 0.388058 0.395253 0.401550 0.410300 0.419729 0.444635 0.448287 0.456530 0.473195 0.489207 0.500908 0.515075 0.518900 0.534561 0.539231 0.560400 0.561516 0.578346 0.601020 0.609668 0.622145 0.648986 0.652631 0.662144 0.693911 0.721633 0.725223 0.740962 0.749664 0.768766 0.790593 0.830775 0.838840 0.859293 0.875224 0.894164 0.907422 0.915687 0.932887 0.941714 0.951804 0.975686 0.978024 1.004159 1.035509 1.038046 1.054178 1.069423 1.073693 1.082743 1.094987 1.105502 1.119848 1.149401 1.165075 1.181993 1.199685 1.252062 1.291734 1.303862 1.345849 1.413696 1.441256 1.460898 1.642294 1.654703 1.770227 22.323998 22.366163 22.396371 22.505808 22.556044 22.594120 22.599989 22.611529 22.625546 22.677509 22.695932 22.770866 31.474916 31.552507 41.521926 41.524603 41.551204 29.114836 29.116847 29.117296 22.044638 22.045041 15.958786 15.958717 15.956238 15.955993 15.953921 15.953022 15.956605 15.954834 15.952887 15.958622 15.956688 15.954864 2.484134 2.467399 2.748201 2.038693 2.031006 1.530932 1.662358 1.613581 1.525374 1.579901 1.550584 1.672196 1.710109 1.470028 1.615872 1.700996 1.506469 1.653631 1.032042 1.455549 1.524686 1.102698 1.365454 1.867755 1.318457 1.247486 1.039649 1.307017 1.439652 1.837984 1.536122 1.605521 1.465146 1.514810 1.614866 1.510655 1.322033 1.461775 1.836826 2.291565 2.056108 2.038596 2.003967 1.697315 2.112131 1.889733 1.869243 1.985339 2.092172 1.269440 1.182947 2.140007 1.448265 1.785553 1.208680 1.213680 1.459884 1.602258 1.200216 1.113875 1.156468 1.344168 1.372965 1.173996 1.456174 1.198196 1.338397 1.324952 1.597961 1.963351 1.935591 1.315535 1.992641 1.440582 1.693068 1.347398 1.813577 1.343941 1.220730 1.301614 1.489969 1.506484 1.378597 1.449150 1.340172 2.018770 1.420599 1.508581 1.581582 1.777720 1.989046 1.481537 1.809828 1.860547 2.184438 1.702012 2.268979 2.036185 1.707428 1.915410 2.591870 1.616002 1.883084 2.705076 2.477135 2.298425 3.042381 2.435785 2.464991 1.836105 2.159246 2.168486 2.010104 2.755994 2.696753 2.390443 2.194673 2.853275 2.490301 2.430358 2.433772 2.452805 2.181707 2.290838 2.375637 2.540870 2.535459 2.494347 2.932671 2.679971 2.832620 2.757789 2.857811 2.921230 2.683015 2.846819 2.799547 3.008961 2.933384 2.842433 2.814586 2.717010 2.536084 2.649508 2.650650 2.587023 2.627364 2.641154 2.919039 2.642772 2.880554 2.954266 2.734376 2.718519 2.908250 2.916332 2.706271 3.160577 3.611622 2.993094 3.891126 5.058529 5.068959 5.375875 57.409571 57.406595 57.405482 57.406575 57.414503 57.401866 57.399029 57.387230 57.394053 57.375532 57.396339 57.391857 80.072827 80.069383 105.848152 105.845574 105.842596 7.961543307890D+02 PT5746.500S Tue Dec 5 22:19:07 2017 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 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 -0.284500 -0.205975 -0.150836 0.031345 -0.466341 -0.444829 -0.568081 -0.479799 0.108041 -0.099899 0.386108 -0.422868 0.113960 0.243704 -0.823274 0.252339 -0.771105 0.231829 0.230612 0.232854 0.231760 0.241070 0.245665 0.320737 0.327032 0.244431 0.267435 0.245181 0.252937 0.242724 0.267744 0.00000 -10.03062 -10.02511 -9.99265 -9.97631 -9.94584 -9.92347 -9.92330 -9.91807 -9.91287 -9.91112 -9.90442 -9.90396 -1.00783 -0.96898 -0.93973 -0.88477 -0.86630 -0.77377 -0.73947 -0.69788 -0.68419 -0.66090 -0.65311 -0.59994 -0.58283 -0.54641 -0.53545 -0.51802 -0.49004 -0.44632 -0.43910 -0.43751 -0.43047 -0.42189 -0.41304 -0.40710 -0.40346 -0.38079 -0.37515 -0.37178 -0.36808 -0.36084 -0.36015 -0.35071 -0.34046 -0.33199 -0.32382 -0.32287 -0.31865 -0.30220 -0.29103 -0.26411 -0.23318 -0.22516 -0.22098 -0.21513 -0.20899 -0.07156 -0.05046 -0.03588 -0.02094 0.02473 0.07200 0.07845 0.08543 0.08689 0.09477 0.10449 0.11305 0.12431 0.12940 0.13876 0.14215 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13237 0.85930 0.94827 0.90081 1.04029 1.20699 1.18412 0.21820 0.40737 0.38826 1.13253 0.85918 0.97502 0.86233 1.22953 1.13768 1.00904 0.35813 0.30088 0.37724 1.13255 0.85913 0.98054 0.85130 1.26395 1.05328 1.05557 0.41894 0.34944 0.23622 1.15970 0.83033 0.88397 0.75459 1.12429 0.95152 0.86953 0.22045 -0.12026 0.27145 1.15915 0.83111 0.82451 0.74459 0.97753 0.98476 1.15844 0.16453 0.11429 0.47742 1.17432 0.81426 0.72409 0.63488 0.83847 0.88231 0.92527 0.06992 0.14134 0.23640 1.17427 0.81422 0.72055 0.67033 0.90084 0.84927 0.92080 0.17446 0.10302 0.22773 1.17426 0.81421 0.72456 0.64073 0.88179 0.86372 0.93352 0.09131 0.11758 0.23416 1.17430 0.81382 0.74512 0.43925 0.90868 0.89898 0.80898 -0.02770 -0.12003 0.22228 1.17443 0.81388 0.76662 0.40036 0.88499 0.91003 0.76203 0.17847 -0.02718 0.21661 1.17438 0.81397 0.76368 0.32171 0.83621 0.93899 0.79844 -0.08443 -0.11359 0.18831 1.17428 0.81404 0.74749 0.56221 0.88247 0.97038 0.79577 0.03292 0.19727 0.23260 1.17440 0.81402 0.77671 0.32048 0.84240 0.85396 0.82312 0.08283 0.02106 0.19341 1.17458 0.81417 0.79493 0.24620 0.91058 0.82579 0.72932 0.04289 0.07978 0.15816 1.17418 0.81430 0.72459 0.72766 0.86123 0.95448 0.92556 0.14842 0.27018 0.20145 1.17474 0.81403 0.81459 0.23860 0.81998 0.76634 0.82115 0.10526 0.11662 0.07320 1.17417 0.81433 0.72815 0.70992 0.88944 0.91808 0.93866 0.16619 0.19619 0.21029 0.51506 0.26081 0.51472 0.25421 0.51052 0.24944 0.51311 0.27085 0.51076 0.24702 0.50914 0.25125 0.50023 0.17822 0.49700 0.17529 0.50502 0.25833 0.50454 0.22327 0.50433 0.25392 0.50153 0.24387 0.50563 0.24997 0.50348 0.24372 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 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 -0.285978 -0.241569 -0.200924 0.054421 -0.436331 -0.441273 -0.555486 -0.475847 0.136340 -0.080244 0.362324 -0.409418 0.097586 0.223602 -0.802048 0.255480 -0.745416 0.224135 0.231075 0.240045 0.216039 0.242227 0.239614 0.321548 0.327713 0.236653 0.272187 0.241749 0.254599 0.244400 0.252798 0.00000 -1.96154619e+00 -1.09371342e+00 -2.42271621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9858 -2.7799 -0.6158 5.7415 -77.4094 -97.7910 -104.3386 10.2061 -8.5152 -0.6194 15.7703 -4.6113 -11.1590 10.2061 -8.5152 -0.6194 -30.2144 -52.2036 -21.2953 26.3229 41.0205 -22.1046 -14.0140 -7.5316 -0.5988 -6.4068 -3295.2019 -2470.8553 -253.8515 -14.3340 -102.3591 17.0585 -5.3971 -18.2050 -8.8621 -974.6581 -726.6577 -441.6000 -1.9329 -6.5704 -35.1263 0 -799.8735938 4.211E-9 2.985E-5 11.7248161,-3.4284062,-8.29641,7.5880012,-6.3308697,-0.460519 C01 [X(C12H14N2O3)] -1.9615462 -1.0937134 -0.2422716 @ -0.000113693 -0.000048687 -0.000030434 0.000032179 0.000045444 -0.000001154 -0.000012706 0.000011126 -0.000054426 0.000006693 0.000004996 0.000003500 -0.000033292 0.000036911 -0.000017115 0.000001389 -0.000011289 0.000008090 -0.000022389 0.000004189 -0.000006886 0.000013161 -0.000019246 -0.000015385 0.000002771 -0.000003519 -0.000005696 -0.000028164 -0.000002642 0.000021402 0.000052513 0.000029472 0.000001954 -0.000059725 -0.000012029 0.000008503 0.000101200 0.000034994 -0.000038169 -0.000025616 -0.000083488 0.000021317 0.000003402 0.000003820 -0.000029639 0.000076657 0.000008489 0.000130712 -0.000020774 -0.000007922 -0.000021805 0.000003241 0.000007051 0.000008882 0.000002909 0.000002120 -0.000002041 0.000005017 -0.000006118 0.000002068 0.000011655 0.000002324 -0.000001193 -0.000003399 0.000003795 0.000001121 -0.000010270 0.000000946 0.000006417 0.000003335 0.000003002 -0.000001671 0.000004680 -0.000004900 -0.000004400 -0.000005890 -0.000007543 0.000010324 0.000003135 0.000001168 -0.000010534 0.000002433 0.000012285 0.000001268 0.000003867 -0.000000392 0.000004876 0.000005625 0.000000509 0.000004217 0.000000056 -0.000004864 0.000005896 220.13999999999993 AuxInfo=1/0/N:15,17,6,7,8,12,14,16,9,10,11,13,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1N2NCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s4s8s9;s5s9;s11;s1s4s12;s2s5;s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s12;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000220412 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:15,17,6,7,8,12,14,16,9,10,11,13,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1N2NCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s4s8s9;s5s9;s11;s1s4s12;s2s5;s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s12;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25806.inp" -scrdir="/scratch/" chk=000220412-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 000220412 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 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 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 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 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| 0.000277 0.000056 0.085209 0.020826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.577140e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1165.0519172504 198 464 198 62 62 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 31 31 31 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 0 220.13999999999993 AuxInfo=1/0/N:15,17,6,7,8,12,14,16,9,10,11,13,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1N2NCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s4s8s9;s5s9;s11;s1s4s12;s2s5;s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s12;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.864921 0.000000 2.351614 6.108397 0.000000 2.365342 5.352536 3.115891 0.000000 4.915446 2.348811 5.969366 4.286522 0.000000 5.978081 6.703117 6.486485 3.722035 4.525804 0.000000 5.653641 5.366570 6.268021 3.724863 3.085940 1.568367 0.000000 4.910129 6.724781 5.208265 2.546639 4.849597 1.559612 2.495594 0.000000 4.159545 4.384216 4.957319 2.455323 2.438660 2.418310 1.520143 2.416409 0.000000 3.587900 5.342555 4.208555 1.360007 3.725670 2.411996 2.414433 1.517560 1.413435 0.000000 3.709404 2.982324 4.780094 2.871209 1.416343 3.811626 2.669709 3.748871 1.419544 2.438241 0.000000 2.415850 2.908407 3.771834 2.463754 2.501270 4.767698 3.905495 4.273138 2.433578 2.763883 1.422268 0.000000 1.426881 4.277488 2.815782 1.352571 3.748448 4.648820 4.230710 3.730672 2.734101 2.287683 2.419107 1.407873 0.000000 5.375967 1.262117 6.517298 5.304387 1.404353 5.926541 4.480147 6.199985 3.784895 4.974122 2.541083 3.079033 4.478137 0.000000 6.902508 2.455696 7.962225 6.687923 2.454039 6.685413 5.157712 7.234207 4.855832 6.177695 3.832504 4.579144 5.962822 1.528012 0.000000 1.427189 5.834278 1.241553 3.026993 5.925314 6.695375 6.471613 5.445140 5.041447 4.302705 4.717301 3.492609 2.456984 6.378044 7.885989 0.000000 2.391935 6.801956 2.472479 4.301926 7.195821 8.020209 7.869379 6.728035 6.419581 5.639622 6.032885 4.713352 3.729806 7.508603 9.024834 1.510800 0.000000 6.928020 7.562041 7.185144 4.626781 5.311451 1.103039 2.230265 2.231047 3.344091 3.341532 4.721371 5.730078 5.607166 6.707805 7.330352 7.526007 8.878205 0.000000 6.299302 7.002293 7.117299 4.133352 4.877775 1.105119 2.194259 2.190989 2.944017 2.939302 4.220784 5.142652 5.028024 6.231493 6.951792 7.158626 8.382384 1.782835 0.000000 6.168403 5.584089 6.439697 4.302452 3.318841 2.220359 1.109854 3.049869 2.177395 3.050359 3.113500 4.362201 4.757081 4.635903 5.162654 6.826155 8.290920 2.429633 3.065280 0.000000 6.282955 5.320716 7.156605 4.528167 3.012273 2.223907 1.108231 3.409699 2.213817 3.282987 3.004129 4.344101 4.879043 4.306111 4.745500 7.245479 8.593084 2.796467 2.385718 1.784490 0.000000 5.092919 7.445582 5.514845 2.817773 5.685476 2.238065 3.418630 1.103121 3.274075 2.185830 4.520313 4.859432 4.105274 7.001977 8.085373 5.618061 6.738362 2.828449 2.414048 4.088726 4.181212 0.000000 5.254515 7.224850 5.044228 2.966221 5.385810 2.222498 3.049381 1.107851 3.038874 2.157916 4.304166 4.766408 4.155983 6.715072 7.734113 5.518871 6.841419 2.449519 3.072634 3.234072 4.082900 1.777302 0.000000 2.640461 2.228856 4.084868 3.431793 2.783066 5.811806 4.841027 5.362003 3.435841 3.851637 2.195422 1.088921 2.180737 2.827556 4.347335 3.675440 4.698920 6.768068 6.152597 5.232974 5.160169 5.929258 5.832123 0.000000 5.758203 3.223709 6.694440 4.786899 1.022764 4.178250 2.644458 4.812744 2.552977 3.959424 2.070829 3.378932 4.489606 2.070348 2.513393 6.740214 8.063220 4.832224 4.523257 2.765398 2.348298 5.699438 5.339031 3.785181 0.000000 7.362829 3.196691 8.589747 6.949618 2.742805 6.516942 5.047718 7.248314 4.954048 6.314451 4.113259 5.014967 6.347337 2.189876 1.105836 8.454804 9.591665 7.148090 6.633325 5.169743 4.417890 8.042149 7.851785 4.910928 2.531956 0.000000 7.365319 2.567399 8.470261 7.452515 3.372809 7.738585 6.222669 8.215635 5.810441 7.076359 4.665324 5.180447 6.588027 2.148272 1.099140 8.329120 9.358160 8.411647 7.984293 6.236575 5.820179 9.041686 8.715177 4.733191 3.582064 1.792764 0.000000 7.352680 3.162860 8.117592 6.957675 2.775246 6.679714 5.113120 7.286696 4.997516 6.344362 4.133780 5.004511 6.336801 2.185207 1.105933 8.207971 9.438377 7.186857 7.077031 4.882667 4.773093 8.227673 7.655452 4.880112 2.598591 1.790697 1.791351 0.000000 2.746329 7.449766 3.102212 4.343396 7.659087 7.995242 8.035732 6.647402 6.635858 5.702199 6.414349 5.161501 4.017568 8.084571 9.612334 2.145418 1.104791 8.857855 8.254935 8.557313 8.750708 6.477167 6.818510 5.282851 8.479520 10.081116 10.001286 10.068217 0.000000 3.336219 7.519505 2.650987 5.080861 7.961537 8.749050 8.607013 7.404739 7.189761 6.389478 6.823219 5.531876 4.578759 8.246160 9.739555 2.149736 1.099488 9.537473 9.195402 8.927884 9.394010 7.443807 7.374812 5.489969 8.820499 10.378827 10.047675 10.077170 1.798357 0.000000 2.548258 6.421300 3.238312 4.790417 7.138255 8.485763 8.193982 7.310584 6.694031 6.089832 6.102182 4.703511 3.964203 7.265665 8.761493 2.159137 1.102385 9.409598 8.783635 8.656324 8.811150 7.356456 7.536661 4.459920 8.071028 9.336622 8.982587 9.267401 1.778715 1.808984 0.000000 C12H14N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:15,17,6,7,8,12,14,16,9,10,11,13,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1N2NCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s4s8s9;s5s9;s11;s1s4s12;s2s5;s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s12;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5328248 0.3314623 0.2144248 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= 8515 NPrTT= 43764 LenC2= 7587 LenP2D= 24770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.56D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.471634490184 -799.284510950378 0.187123539806 -799.713241650214 -0.428730699836 -799.756558083044 -0.043316432831 -799.864392980730 -0.107834897686 -799.871475436812 -0.007082456082 -799.873337140558 -0.001861703746 -799.873509847972 -0.000172707414 -799.873527721370 -0.000017873398 -799.873529913671 -0.000002192301 -799.873563665786 -0.000033752114 -799.873563917101 -0.000000251316 -799.873563931351 -0.000000014249 -799.873564124861 -0.000000193510 -799.873564140639 -0.000000015778 -799.873564141525 -0.000000000886 -799.873564141626 -0.000000000101 -799.873564141653 -0.000000000027 -799.873564141644 0.000000000009 -799.873564142 19 7.961544899299e+02 -4.197326550457e+03 1.436246579135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023995. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 3.20D+02 1.05D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 1.36D+02 2.38D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 3.89D-01 5.70D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 1.64D-04 1.11D-03. 64 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 2.40D-08 1.62D-05. 9 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 2.28D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 8.02D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.65D-15 Solved reduced A of dimension 447 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.883 -0.641 179.238 5.270 5.071 95.100 321.221 -1.833 326.071 13.566 22.748 177.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1697.800S Tue Dec 5 22:26:18 2017 -18.80232 -18.75949 -18.75495 -14.05970 -13.99831 -10.03062 -10.02511 -9.99264 -9.97630 -9.94584 -9.92347 -9.92330 -9.91807 -9.91286 -9.91111 -9.90441 -9.90396 -1.00783 -0.96899 -0.93973 -0.88477 -0.86630 -0.77377 -0.73947 -0.69788 -0.68419 -0.66090 -0.65310 -0.59994 -0.58283 -0.54640 -0.53545 -0.51802 -0.49004 -0.44631 -0.43909 -0.43751 -0.43047 -0.42189 -0.41304 -0.40710 -0.40346 -0.38079 -0.37514 -0.37178 -0.36808 -0.36084 -0.36015 -0.35071 -0.34045 -0.33199 -0.32381 -0.32287 -0.31864 -0.30220 -0.29103 -0.26411 -0.23318 -0.22516 -0.22098 -0.21513 -0.20899 -0.07156 -0.05045 -0.03588 -0.02094 0.02473 0.07200 0.07845 0.08543 0.08690 0.09477 0.10449 0.11305 0.12431 0.12941 0.13878 0.14215 0.14287 0.14930 0.16028 0.16120 0.16662 0.17138 0.17838 0.18313 0.19632 0.20131 0.20766 0.21163 0.22321 0.23189 0.23650 0.24065 0.24679 0.25086 0.25883 0.26729 0.27103 0.27313 0.28272 0.28479 0.28970 0.30016 0.30482 0.31425 0.31725 0.33816 0.33951 0.34779 0.36273 0.36844 0.37293 0.38022 0.38804 0.39526 0.40155 0.41031 0.41974 0.44466 0.44830 0.45655 0.47321 0.48922 0.50092 0.51509 0.51891 0.53458 0.53923 0.56043 0.56153 0.57835 0.60102 0.60968 0.62215 0.64898 0.65262 0.66215 0.69392 0.72161 0.72522 0.74096 0.74965 0.76875 0.79061 0.83078 0.83885 0.85933 0.87521 0.89414 0.90742 0.91566 0.93286 0.94171 0.95182 0.97568 0.97803 1.00415 1.03550 1.03804 1.05418 1.06942 1.07369 1.08274 1.09498 1.10553 1.11986 1.14935 1.16505 1.18203 1.19971 1.25206 1.29174 1.30387 1.34585 1.41370 1.44125 1.46096 1.64230 1.65469 1.77026 22.32400 22.36616 22.39637 22.50581 22.55605 22.59412 22.59999 22.61152 22.62555 22.67752 22.69594 22.77087 31.47492 31.55252 41.52192 41.52460 41.55121 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 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 -0.286006 -0.241620 -0.200953 0.054409 -0.436410 -0.441192 -0.555574 -0.475784 0.136457 -0.080379 0.362448 -0.409436 0.097634 0.223688 -0.802032 0.255509 -0.745366 0.224123 0.231041 0.240052 0.216032 0.242204 0.239585 0.321507 0.327716 0.236642 0.272191 0.241746 0.254589 0.244391 0.252787 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 -0.286006 -0.241620 -0.200953 0.054409 -0.108694 0.013972 -0.099489 0.006005 0.136457 -0.080379 0.362448 -0.087929 0.097634 0.223688 -0.051452 0.255509 0.006401 0.00000 2.05705474e+00 9.00871041e-01 -2.43083707e-01 1.96883489e+02 -6.40820480e-01 1.79238149e+02 5.26973561e+00 5.07109233e+00 9.51001436e+01 -74.4780 -8.9970 -5.3504 0.0003 0.0005 0.0006 2.8612 26.9302 54.5947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -74.4631 26.8890 54.5796 57.6372 67.1936 77.4650 81.9368 122.4089 130.2214 151.2297 220.9962 239.5809 250.8408 271.7442 314.0169 326.1842 351.3268 479.7185 498.5782 537.0385 543.2717 549.5206 568.1149 573.6601 596.3695 632.4052 652.2675 674.3946 733.6495 745.7341 760.8511 818.9848 836.8637 887.3622 904.2635 911.5124 919.1491 954.6461 979.3708 992.7883 1025.6700 1032.3152 1036.1377 1040.4593 1041.8792 1108.1661 1132.5132 1161.8983 1181.4878 1187.4281 1206.7650 1230.4415 1275.5187 1278.9960 1308.4944 1337.3010 1358.1428 1376.7793 1382.4739 1390.2514 1424.9450 1445.4710 1452.3322 1453.4318 1457.3567 1461.5016 1467.1752 1477.7520 1483.6872 1580.1285 1592.2299 1641.5784 1688.5728 2958.1670 2988.1601 2992.5437 3002.4178 3008.6438 3018.8812 3066.7271 3073.0616 3086.0467 3099.2523 3137.3984 3143.7046 3218.5939 3528.2290 1.0389 6.0264 1.9101 5.0822 4.2693 2.2651 2.0294 4.5465 2.3579 2.8769 3.1633 6.9185 4.5452 3.9593 3.8144 4.7412 5.1273 4.4660 5.0453 3.6439 3.8594 3.0867 4.8252 3.6098 4.0563 1.7011 2.1998 3.3015 4.5144 3.5685 4.7176 6.0342 2.2433 1.7207 3.6511 2.5328 1.4498 2.8929 2.3802 2.4675 2.6963 1.6770 2.4239 1.6550 1.7938 3.6479 1.2386 3.1961 1.7686 1.3664 1.2691 2.8922 1.2763 1.7135 1.5201 3.5706 6.1114 1.2385 1.2935 5.0656 3.1631 1.3188 1.0488 1.0555 1.0905 1.1013 1.0477 1.2003 1.8391 6.9568 5.7012 5.5597 10.4252 1.0595 1.0385 1.0659 1.0926 1.0370 1.0719 1.0958 1.0983 1.1039 1.0963 1.0979 1.1018 1.0938 1.0765 0.0034 0.0026 0.0034 0.0099 0.0114 0.0080 0.0080 0.0401 0.0236 0.0388 0.0910 0.2340 0.1685 0.1723 0.2216 0.2972 0.3729 0.6055 0.7389 0.6192 0.6711 0.5492 0.9176 0.6999 0.8500 0.4008 0.5514 0.8847 1.4316 1.1693 1.6091 2.3847 0.9256 0.7983 1.7590 1.2399 0.7217 1.5533 1.3451 1.4329 1.6712 1.0529 1.5332 1.0556 1.1472 2.6394 0.9360 2.5422 1.4546 1.1351 1.0889 2.5799 1.2234 1.6515 1.5334 3.7623 6.6417 1.3832 1.4566 5.7686 3.7841 1.6235 1.3034 1.3137 1.3647 1.3860 1.3287 1.5443 2.3852 10.2340 8.5159 8.8272 17.5135 5.4625 5.4632 5.6241 5.8029 5.5306 5.7555 6.0721 6.1108 6.1945 6.2041 6.3675 6.4155 6.6758 7.8953 0.0393 0.6722 6.8256 10.7725 1.2993 0.1812 1.5156 1.0183 0.6890 1.1386 3.6524 1.7127 1.1530 1.8358 3.3323 0.9439 1.1227 9.4973 6.6158 8.1078 13.0173 9.3890 1.0572 3.3646 2.5363 39.8948 14.5138 40.1933 1.1799 5.5390 6.1311 42.0813 5.8373 0.2844 1.3500 8.6679 38.5395 14.2994 14.9398 244.2208 10.7937 7.5482 10.5950 12.5728 4.9772 220.0238 0.5864 458.9666 41.9402 2.9791 2.4068 141.7272 5.8456 2.8510 12.7668 82.1923 28.3030 57.5507 85.0108 150.0224 18.5970 96.2011 15.9496 24.9024 13.9067 7.4018 22.1533 38.3291 245.8449 184.7102 216.3718 124.4946 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