Gaussian 09 GINC-KIMIK2034 CBGUSER 000121821 EM64L-G09RevD.01 27-Aug-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 204.13729999999993 0 1 AuxInfo=1/0/N:13,8,15,16,5,12,14,6,9,4,7,11,10,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5;s6;s2s4;s3s9s10;s6;s8;s9;s12;s14s15;s5;s5;s8;s8;s12;s13;s13;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23144.inp" -scrdir="/scratch/" chk=000121821.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121821 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 10 12 12 13 13 13 14 14 15 15 16 7 28 10 11 5 7 10 8 17 18 7 9 12 13 19 20 11 14 11 15 21 22 23 24 16 25 16 26 27 1.3823 0.9705 1.2234 1.2211 1.503 1.3483 1.49 1.5233 1.0972 1.0971 1.4798 1.4003 1.406 1.5209 1.0967 1.0967 1.4682 1.4008 1.4977 1.3981 1.0877 1.0948 1.0948 1.0945 1.3918 1.0865 1.3909 1.0863 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 7 4 4 4 8 8 17 7 7 9 1 1 4 5 5 5 13 13 19 6 6 11 2 2 4 3 3 9 6 6 15 8 8 8 22 22 23 9 9 16 12 12 16 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 28 7 10 10 8 17 18 17 18 18 9 12 12 4 6 6 13 19 20 19 20 20 11 14 14 4 11 11 9 10 10 15 21 21 22 23 24 23 24 24 16 25 25 16 26 26 15 27 27 109.2911 126.3954 114.4732 119.1302 111.492 110.6992 110.0733 110.2116 109.7097 104.4255 120.9418 121.4893 117.5689 123.2754 113.9084 122.8156 111.0377 110.3724 110.3464 109.0126 108.9218 107.048 119.1437 121.5671 119.2892 123.344 117.6264 119.0294 123.0019 118.0628 118.9352 121.1549 121.223 117.6221 111.0261 111.0364 110.2265 108.347 108.0505 108.046 119.7588 121.3081 118.9331 120.1742 119.8602 119.9656 119.7761 120.1112 120.1127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 7 7 7 10 10 10 5 5 10 10 5 5 7 7 4 4 4 17 17 17 18 18 18 9 9 12 12 7 7 12 12 7 7 9 9 5 5 5 19 19 19 20 20 20 6 6 14 14 6 6 11 11 2 2 4 4 6 6 21 21 9 9 25 25 12 12 26 26 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 7 7 5 5 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 4 6 8 17 18 8 17 18 1 6 1 6 2 11 2 11 13 19 20 13 19 20 13 19 20 1 4 1 4 11 14 11 14 15 21 15 21 22 23 24 22 23 24 22 23 24 3 10 3 10 16 25 16 25 3 9 3 9 16 26 16 26 15 27 15 27 14 27 14 27 -3.7939 175.9418 88.5647 -148.3624 -33.4261 -91.8335 31.2395 146.1758 -1.3243 178.9632 179.0906 -0.6219 1.311 -178.8528 -179.0559 0.7803 179.0287 -59.9632 58.1525 55.6779 176.686 -65.1983 -58.7708 62.2373 -179.647 -179.5233 0.2138 0.5118 -179.7511 0.0391 -179.9702 -179.9946 -0.004 179.9711 -0.0179 0.005 -179.9839 60.2453 -60.3611 179.9416 -61.5599 177.8337 58.1364 -178.0423 61.3513 -58.346 -179.8173 0.1421 0.1918 -179.8488 0.0075 -179.9874 179.9982 0.0032 -0.7341 179.3045 179.4204 -0.541 -0.0097 -179.9943 179.9797 -0.0049 -0.0119 179.9972 179.9832 -0.0077 0.013 -179.9961 179.9976 -0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6637 LenP2D= 22403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.40D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00381 0.00493 0.00884 0.01313 0.01523 0.01637 0.01756 0.01825 0.01963 0.02061 0.02090 0.02135 0.02160 0.02177 0.02204 0.02439 0.03351 0.03666 0.04044 0.04402 0.04883 0.05539 0.05607 0.05644 0.08064 0.09383 0.12107 0.12895 0.15211 0.15877 0.16000 0.16000 0.16003 0.16015 0.16058 0.16410 0.20711 0.21973 0.22030 0.22578 0.23165 0.24212 0.24614 0.24986 0.25010 0.25085 0.25498 0.26559 0.29006 0.30420 0.31561 0.32302 0.33431 0.33977 0.34028 0.34068 0.34145 0.34268 0.34307 0.34485 0.34754 0.35200 0.35215 0.35240 0.35310 0.37059 0.41312 0.41645 0.44810 0.45758 0.46720 0.48267 0.48353 0.53178 0.54015 0.84536 0.93914 RFO step: Lambda=-7.35085821D-08. 1 2 0.00094441 0.00000050 0.00000025 0.00000011 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 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 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 2.63463 1.87373 2.40107 2.38402 2.86689 2.62083 2.77662 2.94327 2.08768 2.10426 2.78192 2.69716 2.67585 2.91488 2.09609 2.08992 2.82146 2.67357 2.94107 2.66932 2.06518 2.09208 2.08924 2.08785 2.66624 2.06918 2.67525 2.06961 2.06893 1.93295 2.13757 2.05904 2.08622 1.97449 1.88149 1.95004 1.88787 1.91275 1.85177 2.08012 2.11680 2.08626 2.13190 1.97857 2.17271 1.95603 1.92552 1.88768 1.91931 1.91603 1.85634 2.10210 2.09247 2.08861 2.13141 2.08250 2.06928 2.13500 2.09239 2.05580 2.09577 2.07919 2.10823 1.94534 1.93431 1.94043 1.87936 1.88098 1.88069 2.10068 2.06144 2.12107 2.10189 2.08822 2.09308 2.08929 2.09708 2.09681 0.01701 -3.12838 1.47240 -2.72417 -0.69613 -1.64016 0.44646 2.47450 0.01332 -3.12404 3.12545 -0.01192 -0.00717 3.13246 -3.12061 0.01902 -3.13800 -0.99299 1.03071 1.06224 -3.07595 -1.05225 -0.94926 1.19574 -3.06374 -3.13724 0.00045 0.00540 -3.14009 0.00299 -3.13954 -3.13964 0.00102 3.13930 -0.00224 -0.00124 3.14040 1.06042 -1.03244 -3.12371 -1.08809 3.10224 1.01096 -3.12471 1.06562 -1.02566 -3.13576 0.00459 0.00677 -3.13607 -0.00001 3.14082 3.14065 -0.00171 -0.01862 3.12418 3.12487 -0.01551 0.00046 -3.14130 -3.14118 0.00025 -0.00077 3.14103 -3.14157 0.00023 0.00055 -3.14125 -3.14088 0.00050 0.00004 0.00000 -0.00006 -0.00004 0.00001 0.00000 -0.00010 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00007 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00006 0.00003 -0.00003 0.00004 0.00003 0.00001 -0.00002 -0.00004 0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00015 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00011 -0.00013 0.00002 -0.00004 0.00001 0.00010 -0.00008 -0.00002 0.00002 -0.00004 0.00003 0.00000 0.00002 -0.00005 0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00001 0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00006 0.00001 -0.00005 -0.00002 0.00002 0.00003 0.00003 0.00000 -0.00005 0.00004 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00007 -0.00012 0.00175 0.00164 0.00173 0.00178 0.00167 0.00176 -0.00002 0.00003 -0.00006 0.00000 -0.00003 -0.00005 -0.00001 -0.00003 -0.00082 -0.00082 -0.00080 -0.00076 -0.00076 -0.00074 -0.00073 -0.00074 -0.00071 0.00008 0.00003 0.00004 -0.00001 -0.00003 -0.00005 0.00001 -0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00011 -0.00010 -0.00009 -0.00007 -0.00006 -0.00005 -0.00015 -0.00014 -0.00012 -0.00028 0.00000 -0.00026 0.00002 0.00002 0.00002 0.00000 0.00000 0.00028 0.00001 0.00030 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00002 -0.00006 -0.00005 0.00002 0.00001 -0.00025 -0.00004 0.00001 -0.00006 -0.00009 -0.00002 -0.00004 -0.00006 0.00000 -0.00002 -0.00015 0.00001 0.00008 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00006 -0.00001 -0.00008 -0.00001 -0.00002 -0.00008 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00007 -0.00005 -0.00007 0.00007 -0.00001 -0.00004 -0.00003 0.00007 -0.00009 0.00009 0.00006 -0.00004 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00015 -0.00011 -0.00005 0.00006 -0.00012 0.00006 0.00000 -0.00006 0.00006 -0.00006 -0.00004 0.00001 0.00002 0.00005 0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00039 0.00023 -0.00075 -0.00077 -0.00085 -0.00094 -0.00096 -0.00104 0.00024 -0.00045 0.00044 -0.00025 0.00008 -0.00008 -0.00011 -0.00027 -0.00029 -0.00034 -0.00030 -0.00025 -0.00031 -0.00027 -0.00023 -0.00028 -0.00024 -0.00025 0.00038 -0.00023 0.00041 0.00003 -0.00008 0.00001 -0.00010 0.00009 -0.00004 0.00011 -0.00002 -0.00018 -0.00014 -0.00016 -0.00020 -0.00016 -0.00018 -0.00015 -0.00010 -0.00012 -0.00045 -0.00052 -0.00034 -0.00041 0.00007 0.00007 -0.00004 -0.00004 0.00042 0.00048 0.00057 0.00064 -0.00010 -0.00005 0.00004 0.00008 -0.00005 -0.00004 -0.00005 -0.00005 0.00006 0.00006 0.00002 0.00001 0.00012 0.00001 -0.00008 -0.00001 0.00005 0.00001 -0.00028 -0.00008 0.00005 -0.00009 -0.00007 0.00000 -0.00005 -0.00005 0.00001 -0.00001 -0.00017 0.00001 0.00023 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 0.00000 -0.00009 -0.00001 -0.00002 -0.00013 0.00010 -0.00011 0.00001 -0.00003 -0.00001 0.00010 -0.00008 0.00006 -0.00003 -0.00010 0.00011 0.00000 -0.00002 -0.00008 0.00011 -0.00012 0.00006 0.00004 -0.00002 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00019 -0.00010 -0.00008 0.00008 -0.00013 0.00005 -0.00001 -0.00011 0.00012 -0.00006 -0.00010 -0.00001 0.00004 0.00008 0.00006 -0.00001 -0.00009 0.00010 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00046 0.00011 0.00100 0.00087 0.00088 0.00084 0.00071 0.00072 0.00022 -0.00041 0.00038 -0.00025 0.00005 -0.00014 -0.00011 -0.00029 -0.00111 -0.00116 -0.00110 -0.00101 -0.00107 -0.00100 -0.00096 -0.00102 -0.00095 -0.00017 0.00041 -0.00019 0.00039 0.00000 -0.00013 0.00002 -0.00011 0.00013 0.00000 0.00011 -0.00002 -0.00029 -0.00023 -0.00024 -0.00028 -0.00022 -0.00023 -0.00030 -0.00024 -0.00025 -0.00073 -0.00052 -0.00060 -0.00039 0.00008 0.00009 -0.00004 -0.00004 0.00070 0.00049 0.00087 0.00066 -0.00008 -0.00005 0.00005 0.00008 -0.00006 -0.00005 -0.00006 -0.00006 0.00006 0.00005 0.00002 0.00002 2.63475 1.87374 2.40099 2.38401 2.86694 2.62084 2.77634 2.94319 2.08772 2.10417 2.78184 2.69716 2.67580 2.91484 2.09611 2.08991 2.82129 2.67358 2.94130 2.66929 2.06517 2.09205 2.08923 2.08782 2.66619 2.06918 2.67516 2.06960 2.06891 1.93282 2.13767 2.05892 2.08623 1.97446 1.88148 1.95013 1.88779 1.91280 1.85174 2.08002 2.11691 2.08626 2.13187 1.97849 2.17282 1.95592 1.92558 1.88772 1.91930 1.91606 1.85635 2.10211 2.09246 2.08861 2.13159 2.08240 2.06919 2.13507 2.09225 2.05586 2.09576 2.07908 2.10834 1.94528 1.93421 1.94042 1.87940 1.88105 1.88075 2.10067 2.06136 2.12116 2.10191 2.08819 2.09308 2.08930 2.09707 2.09681 0.01655 -3.12827 1.47340 -2.72330 -0.69525 -1.63932 0.44717 2.47522 0.01354 -3.12446 3.12583 -0.01218 -0.00713 3.13232 -3.12073 0.01873 -3.13910 -0.99415 1.02961 1.06122 -3.07701 -1.05325 -0.95022 1.19473 -3.06469 -3.13741 0.00087 0.00521 -3.13969 0.00299 -3.13967 -3.13961 0.00091 3.13943 -0.00225 -0.00113 3.14038 1.06013 -1.03267 -3.12395 -1.08837 3.10201 1.01073 -3.12500 1.06538 -1.02591 -3.13649 0.00408 0.00617 -3.13645 0.00007 3.14090 3.14060 -0.00175 -0.01792 3.12467 3.12575 -0.01484 0.00038 -3.14135 -3.14114 0.00033 -0.00083 3.14098 3.14155 0.00017 0.00061 -3.14120 -3.14085 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000017 0.003738 0.000944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.905648e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 10 12 12 13 13 13 14 14 15 15 16 7 28 10 11 5 7 10 8 17 18 7 9 12 13 19 20 11 14 11 15 21 22 23 24 16 25 16 26 27 1.3942 0.9915 1.2706 1.2616 1.5171 1.3869 1.4693 1.5575 1.1048 1.1135 1.4721 1.4273 1.416 1.5425 1.1092 1.1059 1.4931 1.4148 1.5563 1.4125 1.0928 1.1071 1.1056 1.1048 1.4109 1.095 1.4157 1.0952 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 7 5 5 7 4 4 4 8 8 17 7 7 9 1 1 4 5 5 5 13 13 19 6 6 11 2 2 4 3 3 9 6 6 15 8 8 8 22 22 23 9 9 16 12 12 16 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 28 7 10 10 8 17 18 17 18 18 9 12 12 4 6 6 13 19 20 19 20 20 11 14 14 4 11 11 9 10 10 15 21 21 22 23 24 23 24 24 16 25 25 16 26 26 15 27 27 110.7498 122.4737 117.9741 119.5316 113.1302 107.8017 111.7289 108.1671 109.5923 106.0986 119.1821 121.2838 119.5341 122.1486 113.3639 124.4871 112.0725 110.3241 108.156 109.9684 109.7805 106.3603 120.4413 119.89 119.6688 122.1206 119.3185 118.5608 122.3262 119.8848 117.7889 120.079 119.1287 120.7924 111.4596 110.8277 111.1785 107.6796 107.772 107.7553 120.3599 118.1119 121.5282 120.4293 119.646 119.9247 119.7078 120.1539 120.1383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 7 7 7 10 10 10 5 5 10 10 5 5 7 7 4 4 4 17 17 17 18 18 18 9 9 12 12 7 7 12 12 7 7 9 9 5 5 5 19 19 19 20 20 20 6 6 14 14 6 6 11 11 2 2 4 4 6 6 21 21 9 9 25 25 12 12 26 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 7 7 5 5 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 4 6 8 17 18 8 17 18 1 6 1 6 2 11 2 11 13 19 20 13 19 20 13 19 20 1 4 1 4 11 14 11 14 15 21 15 21 22 23 24 22 23 24 22 23 24 3 10 3 10 16 25 16 25 3 9 3 9 16 26 16 26 15 27 15 27 14 27 14 0.9743 -179.2429 84.362 -156.0834 -39.8852 -93.9744 25.5802 141.7784 0.7634 -178.9946 179.0748 -0.6832 -0.411 179.4767 -178.798 1.0897 -179.7939 -56.8942 59.0552 60.8616 -176.2387 -60.2892 -54.3886 68.5111 -175.5394 -179.7508 0.026 0.3094 -179.9137 0.1713 -179.8825 -179.8879 0.0584 179.8686 -0.1286 -0.0709 179.9319 60.7577 -59.1543 -178.9757 -62.3428 177.7451 57.9238 -179.0325 61.0554 -58.7659 -179.6657 0.263 0.3879 -179.6833 -0.0008 179.9555 179.9459 -0.0979 -1.067 179.0024 179.042 -0.8885 0.0262 -179.9831 -179.9766 0.014 -0.0442 179.9679 180.0011 0.0132 0.0317 -179.9804 -179.959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:13,8,15,16,5,12,14,6,9,4,7,11,10,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5;s6;s2s4;s3s9s10;s6;s8;s9;s12;s14s15;s5;s5;s8;s8;s12;s13;s13;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.786005 0.000000 5.472778 2.639537 0.000000 2.402847 2.391808 3.671434 0.000000 2.999121 2.806644 4.852283 1.502993 0.000000 2.399635 4.098309 3.602150 2.483964 3.908051 0.000000 1.382267 3.575518 4.095646 1.348300 2.545928 1.479754 0.000000 3.620146 3.462385 5.548062 2.501450 1.523348 4.669658 3.360944 0.000000 3.700263 3.648863 2.366416 2.931233 4.430493 1.400315 2.506269 5.198116 0.000000 3.749372 1.223387 2.335623 1.490015 2.516868 2.876183 2.448262 3.338397 2.554777 0.000000 4.251948 2.332214 1.221112 2.574730 3.902687 2.473700 2.876225 4.668253 1.468248 1.497743 0.000000 2.775160 5.504254 4.763679 3.756469 5.063798 1.406040 2.517970 5.745253 2.400063 4.282218 3.747783 0.000000 4.768931 4.507259 6.862827 3.847668 2.509371 6.109410 4.725372 1.520850 6.666005 4.637150 6.056757 7.144210 0.000000 4.843686 4.805485 2.825561 4.331952 5.831112 2.444755 3.800360 6.559107 1.400792 3.833721 2.475949 2.784863 8.042373 0.000000 4.173156 6.331476 5.010292 4.925687 6.323439 2.442505 3.803525 6.998388 2.777823 5.148586 4.246009 1.398144 8.440720 2.407176 0.000000 5.030030 6.041706 4.215546 5.157601 6.646351 2.824695 4.304434 7.347909 2.415486 4.970256 3.753592 2.417542 8.835736 1.391766 1.390946 0.000000 3.975299 2.459279 4.830615 2.151414 1.097191 4.595606 3.371736 2.163173 4.876693 2.608221 4.076774 5.841371 2.724230 6.247814 7.025457 7.198834 0.000000 2.739658 3.782626 5.677733 2.143475 1.097090 4.193968 2.748272 2.156726 4.954657 3.384791 4.653080 5.155794 2.740737 6.334404 6.489644 6.992282 1.734122 0.000000 3.147263 4.203821 5.925585 2.757582 2.164837 4.454050 3.184293 1.096700 5.184867 3.812271 4.940863 5.330921 2.145337 6.491970 6.605889 7.106844 3.073805 2.512108 0.000000 4.266195 3.026854 5.074931 2.743008 2.164498 4.810658 3.720724 1.096686 5.076509 3.105016 4.361816 5.978119 2.144161 6.371915 7.109870 7.279572 2.538629 3.069539 1.763715 0.000000 2.447992 6.146948 5.734805 4.106810 5.204078 2.178448 2.762795 5.818266 3.401336 4.932879 4.645946 1.087716 7.113577 3.871794 2.132632 3.385370 6.080907 5.098561 5.267492 6.212724 0.000000 4.637134 5.198224 7.497240 4.170823 2.770867 6.325227 4.867044 2.169392 7.054648 5.189042 6.594393 7.237340 1.094766 8.443394 8.593580 9.127269 3.069520 2.547918 2.503441 3.064160 7.062748 0.000000 5.463865 4.296424 6.840044 4.161504 2.771938 6.582575 5.236111 2.169513 6.974505 4.690788 6.169406 7.729158 1.094756 8.350291 8.988723 9.262649 2.531922 3.104081 3.065045 2.500859 7.797407 1.775250 0.000000 5.445374 5.220072 7.496866 4.652911 3.461217 6.776619 5.452903 2.159131 7.323604 5.377527 6.731624 7.759466 1.094482 8.660820 9.030147 9.431209 3.735500 3.744235 2.469301 2.469247 7.704147 1.771706 1.771647 0.000000 5.821476 4.963792 2.555667 4.990412 6.451976 3.432459 4.678512 7.162996 2.173561 4.195421 2.706685 3.871260 8.626941 1.086479 3.385287 2.140221 6.733500 7.054869 7.201291 6.846925 4.957963 9.115431 8.835729 9.231326 0.000000 4.797706 7.398503 6.078018 5.878111 7.217401 3.422338 4.672292 7.855036 3.864131 6.204948 5.332330 2.155765 9.265543 3.392321 1.086324 2.150413 7.969007 7.288232 7.370511 8.024284 2.443411 9.347492 9.873906 9.827153 4.280460 0.000000 6.087444 6.951905 4.885300 6.221097 7.715649 3.910471 5.390209 8.403075 3.401696 5.938810 4.626371 3.402198 9.898506 2.152242 2.151519 1.085776 8.238623 8.072853 8.157343 8.289477 4.275985 10.207705 10.313585 10.475409 2.462131 2.478280 0.000000 0.970527 4.795370 5.927289 2.452698 2.515833 3.231612 1.933644 3.023191 4.424961 3.930263 4.728196 3.740445 3.979496 5.661403 5.138346 5.952911 3.527142 2.057108 2.558454 3.849694 3.386693 3.732676 4.718600 4.673175 6.588232 5.762480 7.020564 0.000000 0.9588254 0.3720114 0.2772526 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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 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 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 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|28 H 1S|2S 1.13227 0.85945 0.94927 0.88754 1.10223 1.07923 1.29089 0.27264 0.30241 0.50706 1.13248 0.85915 0.97857 0.84395 1.24079 1.20001 0.94693 0.32475 0.26559 0.32867 1.13249 0.85914 0.97980 0.84774 1.34578 1.11121 0.92676 0.40198 0.19888 0.31805 1.17426 0.81385 0.73994 0.40928 0.91323 0.89970 0.82239 -0.11701 -0.15943 0.25815 1.17420 0.81416 0.72073 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0.23407 0.51569 0.20063 0.51606 0.27928 0.51419 0.25854 0.51516 0.25729 0.51376 0.19289 0.51914 0.23735 0.51946 0.23359 0.48879 0.13814 -0.6371 -5.7347 -0.0796 5.7705 -75.9425 -104.5686 -93.6113 -5.5721 1.4591 -0.8308 15.4317 -13.1945 -2.2372 -5.5721 1.4591 -0.8308 -79.7926 -47.2892 4.2744 -19.4315 -19.5787 -5.6356 -0.9075 10.3768 1.8177 -3.2882 -3454.1216 -1382.4659 -190.9504 33.2629 39.6109 12.6815 -4.9867 1.3214 0.9857 -785.1451 -670.5206 -240.9003 -6.3847 10.3521 2.4807 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 0 204.13729999999993 AuxInfo=1/0/N:13,8,15,16,5,12,14,6,9,4,7,11,10,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5;s6;s2s4;s3s9s10;s6;s8;s9;s12;s14s15;s5;s5;s8;s8;s12;s13;s13;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829374 0.000000 5.552477 2.807207 0.000000 2.434128 2.399709 3.744569 0.000000 2.945024 2.868688 5.001003 1.517092 0.000000 2.395575 4.215703 3.692007 2.530351 3.927731 0.000000 1.394188 3.634702 4.162627 1.386883 2.546442 1.472128 0.000000 3.535051 3.616383 5.769793 2.565890 1.557511 4.692118 3.368751 0.000000 3.712696 3.763169 2.415620 2.955126 4.472105 1.427275 2.500649 5.269818 0.000000 3.766313 1.270592 2.443435 1.469324 2.559628 2.945422 2.468038 3.454697 2.611151 0.000000 4.290916 2.444017 1.261571 2.601481 3.985264 2.534891 2.901530 4.810126 1.493051 1.556346 0.000000 2.761205 5.631284 4.870186 3.807116 5.061549 1.415998 2.517362 5.719871 2.456552 4.360865 3.827661 0.000000 4.669331 4.704164 7.141443 3.930397 2.571128 6.140841 4.743845 1.542490 6.763996 4.788863 6.239908 7.109185 0.000000 4.855163 4.951535 2.872616 4.369674 5.886618 2.459944 3.799031 6.640283 1.414791 3.913093 2.514360 2.830325 8.150905 0.000000 4.173740 6.477332 5.102412 4.980200 6.341347 2.450564 3.807267 6.998687 2.827585 5.237289 4.320596 1.412544 8.435774 2.444293 0.000000 5.043605 6.198207 4.282580 5.210980 6.692660 2.839243 4.311187 7.398452 2.451559 5.062394 3.813573 2.454595 8.898798 1.410915 1.415681 0.000000 3.959395 2.439892 4.960279 2.132330 1.104752 4.640787 3.388612 2.172392 4.927552 2.607724 4.142839 5.879577 2.800401 6.321888 7.083121 7.275748 0.000000 2.721671 3.828242 5.811798 2.189141 1.113528 4.222945 2.780594 2.197480 4.998378 3.423420 4.730269 5.160547 2.774940 6.385543 6.510080 7.036740 1.772752 0.000000 3.036134 4.325709 6.071630 2.808596 2.203695 4.404262 3.152532 1.109204 5.180444 3.884264 5.015077 5.225474 2.185907 6.483228 6.516712 7.063503 3.097429 2.597617 0.000000 4.208902 3.179375 5.316308 2.789864 2.173116 4.863322 3.739893 1.105940 5.175049 3.224556 4.520235 5.995287 2.181054 6.489460 7.155321 7.372317 2.481906 3.095327 1.773276 0.000000 2.388953 6.219238 5.824747 4.114797 5.130257 2.169307 2.729331 5.701035 3.443109 4.965833 4.701571 1.092846 6.968083 3.923139 2.184059 3.448776 6.054642 5.035874 5.080547 6.142926 0.000000 4.524731 5.384741 7.752337 4.258611 2.847274 6.332000 4.878055 2.203269 7.128180 5.329492 6.758014 7.167511 1.107083 8.519050 8.549366 9.152593 3.192735 2.595913 2.561826 3.111188 6.880519 0.000000 5.383023 4.504064 7.162481 4.240931 2.824255 6.652789 5.272727 2.194148 7.114284 4.859476 6.387661 7.741365 1.105580 8.512791 9.038516 9.383356 2.601691 3.103974 3.108679 2.538773 7.695677 1.786439 0.000000 5.359161 5.441020 7.798750 4.754953 3.536026 6.817666 5.486013 2.198030 7.435983 5.550428 6.934562 7.726190 1.104844 8.781800 9.025352 9.500065 3.805226 3.803990 2.528226 2.529023 7.557103 1.786897 1.785493 0.000000 5.821076 5.071194 2.530769 4.992981 6.489956 3.440098 4.658262 7.241501 2.158812 4.234570 2.690276 3.924951 8.743403 1.094961 3.447881 2.192106 6.780629 7.086740 7.192001 6.959743 5.017672 9.200061 9.007037 9.364934 0.000000 4.808257 7.550857 6.177061 5.942977 7.234096 3.440438 4.688303 7.841286 3.922776 6.301316 5.415785 2.173740 9.235325 3.436764 1.095192 2.179566 8.030527 7.308171 7.267041 8.058879 2.513762 9.274027 9.900541 9.791638 4.357356 0.000000 6.109975 7.121307 4.948852 6.282697 7.773719 3.934067 5.406011 8.465868 3.443628 6.040750 4.690394 3.445728 9.974927 2.177435 2.181561 1.094829 8.328681 8.126605 8.121721 8.397161 4.353921 10.243076 10.452502 10.556805 2.533484 2.511734 0.000000 0.991536 4.832809 6.033877 2.495778 2.445298 3.258455 1.976469 2.948139 4.464178 3.955383 4.790094 3.750831 3.866418 5.702458 5.163261 5.994555 3.484152 1.997877 2.513967 3.810671 3.341935 3.598351 4.602960 4.594309 6.613688 5.792739 7.070736 0.000000 0.9085358 0.3659363 0.2702188 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6613 LenP2D= 22261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.58D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -726.971476838827 -727.067876298555 -0.096399459728 -727.143809938835 -0.075933640280 -725.232950071472 1.910859867363 -727.070419360274 -1.837469288802 -727.191385777751 -0.120966417476 -727.279939737641 -0.088553959891 -727.302775782441 -0.022836044799 -727.304011769726 -0.001235987286 -727.304347043985 -0.000335274259 -727.304372700373 -0.000025656388 -727.304375220774 -0.000002520401 -727.304307741889 0.000067478885 -727.304307302359 0.000000439530 -727.304307941468 -0.000000639110 -727.304307955555 -0.000000014086 -727.304307990609 -0.000000035054 -727.304307992978 -0.000000002369 -727.304307993095 -0.000000000117 -727.304307993108 -0.000000000014 -727.304307993108 0.000000000001 -727.304307993 21 7.248469408111e+02 -3.790958812298e+03 1.291917031905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50635987e-01 -2.25618782e+00 -3.13198832e-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 28 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015141363 -0.005681192 -0.001273835 0.049009555 0.043012335 0.003400157 -0.021403479 0.061223276 -0.005643014 0.018207579 0.042161933 0.006174630 -0.008904324 -0.007567160 0.004836979 0.002551235 -0.019361307 0.001167399 -0.027576628 -0.009130707 -0.003631506 0.007045803 0.000589787 -0.004258693 0.002865490 0.012389548 -0.000136424 -0.016029859 -0.054973729 0.000514656 -0.004176252 -0.036268942 0.001153687 0.003625980 -0.015028404 0.001154331 0.004717500 -0.001044270 -0.003727548 -0.005062784 0.004310494 -0.000868936 -0.001791193 -0.010013301 0.000440224 -0.013663161 0.005888116 -0.001991190 -0.001027614 0.006677300 -0.001157357 0.003622549 -0.009660851 0.005226518 -0.004509741 -0.005112299 -0.004745673 -0.003418684 0.004666535 -0.002289502 0.006030482 -0.002528568 0.000803245 0.002724832 -0.005699267 0.004702848 0.003163873 0.004962004 0.003253225 0.005452455 -0.001059602 -0.004912629 0.004388711 0.006861092 0.000177286 -0.003327444 -0.004944078 -0.000138494 -0.006165849 0.001523947 -0.000854425 0.018792332 -0.006192692 0.002624039 0.061223276 0.014977086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.320636203513 -727.320669083632 -0.000032880119 -727.320660820354 0.000008263278 -727.320669492448 -0.000008672094 -727.320669838201 -0.000000345752 -727.320669868574 -0.000000030373 -727.320669871045 -0.000000002471 -727.320669871546 -0.000000000501 -727.320669871587 -0.000000000041 -727.320669871585 0.000000000002 -727.320669872 10 7.237875801057e+02 -3.760097533346e+03 1.277119687960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 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 -18.831468 -18.773616 -18.760563 -10.007821 -10.001737 -9.992310 -9.952116 -9.941148 -9.936425 -9.933186 -9.933133 -9.932745 -9.932267 -9.918063 -9.908625 -9.892590 -1.012172 -0.972240 -0.943637 -0.815967 -0.767424 -0.731283 -0.713336 -0.692494 -0.644798 -0.635338 -0.577598 -0.565760 -0.562737 -0.538870 -0.505913 -0.495657 -0.466792 -0.429267 -0.427374 -0.414419 -0.411855 -0.406127 -0.399619 -0.378959 -0.375740 -0.371324 -0.370279 -0.354290 -0.347818 -0.345674 -0.334873 -0.325824 -0.322709 -0.314096 -0.309483 -0.296908 -0.268296 -0.253092 -0.233725 -0.218214 -0.200993 -0.147919 -0.084027 -0.052642 -0.016429 0.003715 0.031988 0.081639 0.089123 0.097221 0.106348 0.111287 0.113239 0.118594 0.128898 0.132410 0.149069 0.154738 0.159070 0.167016 0.171801 0.177585 0.188065 0.189879 0.198600 0.214097 0.222461 0.226488 0.237469 0.243852 0.250681 0.258586 0.264260 0.276331 0.279300 0.285732 0.296800 0.300179 0.307785 0.312860 0.321457 0.325817 0.329790 0.344776 0.347606 0.351236 0.353181 0.368502 0.379501 0.389743 0.396928 0.401969 0.410514 0.414216 0.423381 0.433289 0.442389 0.453004 0.470772 0.490918 0.496877 0.509483 0.517257 0.532835 0.544054 0.566135 0.571957 0.576322 0.594601 0.606000 0.620153 0.666653 0.676864 0.696402 0.706384 0.724901 0.741913 0.766554 0.821107 0.826243 0.846199 0.857530 0.861296 0.886397 0.896392 0.909740 0.936047 0.958257 0.975989 0.986841 1.011651 1.033050 1.039074 1.062856 1.078754 1.086814 1.108917 1.113570 1.116910 1.126499 1.154291 1.175343 1.193832 1.215974 1.242571 1.255537 1.304612 1.415198 1.467317 1.644164 1.683113 1.752604 22.253206 22.449201 22.532551 22.556245 22.557284 22.562540 22.622004 22.635039 22.650006 22.674913 22.679929 22.741384 22.770157 41.480321 41.532879 41.557648 29.116215 29.116645 29.116845 15.954720 15.954022 15.954282 15.952510 15.952001 15.955589 15.955302 15.953040 15.954035 15.954149 15.956951 15.958946 15.957650 2.577026 2.566506 2.727131 1.554750 1.609611 1.449216 1.679029 1.576961 1.811733 1.471107 1.588809 1.678933 1.679095 1.342032 1.575912 1.274091 1.528642 1.381820 1.433129 1.175460 1.163350 1.292478 1.452319 1.443164 1.968680 2.106018 1.486936 1.949092 1.269170 1.286567 1.504864 1.638715 1.681753 1.504230 1.302647 1.111970 1.503723 1.311286 2.477892 1.639309 2.355732 1.988579 1.548658 1.664906 1.863462 1.552774 1.888087 1.058834 1.265465 1.970994 1.164712 1.406503 1.368909 1.679785 1.410543 1.250928 1.451806 1.477055 1.099719 1.052632 1.522042 1.594642 1.465179 1.384570 1.682206 1.605617 1.391459 1.248390 1.276316 1.664612 1.739953 1.476803 1.392680 1.735565 1.515827 1.353809 1.559065 1.924315 1.516768 1.775000 1.995647 1.713989 1.538992 1.702246 2.013044 1.519091 1.451020 1.579779 1.929789 1.853621 1.746963 2.127262 2.183637 2.024873 2.371759 1.726894 2.310578 2.235787 1.774663 2.542802 2.021791 2.916154 3.044038 1.959494 1.846059 2.109133 1.869170 1.929999 2.428816 2.869869 2.511492 2.416537 2.617455 2.591093 2.775489 2.563238 2.562232 2.021158 2.535204 2.534038 2.659364 2.605972 2.606542 2.721505 2.810572 2.932177 2.901523 2.906420 2.910311 2.949146 2.692472 2.815464 2.715582 2.727717 2.956919 2.723525 2.800347 2.845844 2.763256 2.627724 2.765699 2.896317 2.958373 2.950726 2.808155 2.661818 2.751909 2.807343 2.912266 5.081425 5.141163 5.189208 57.414560 57.410375 57.415186 57.404197 57.407458 57.412414 57.392997 57.396580 57.377860 57.394801 57.399729 57.394183 57.381187 105.846784 105.843183 105.841347 7.237875801057D+02 PT1898S 2017-08-27T22:18:04.000+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 28 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.382980 -0.120900 -0.121831 0.245643 -0.559207 0.351915 -0.015599 -0.363344 0.291366 -0.193297 -0.225624 -0.392808 -0.691966 -0.374648 -0.226154 -0.234557 0.281864 0.185817 0.196656 0.249611 0.283686 0.204660 0.227266 0.227553 0.293346 0.243511 0.246943 0.373076 0.00000 -9.99231 -9.95212 -9.94115 -9.93643 -9.93319 -9.93313 -9.93274 -9.93227 -9.91806 -9.90863 -9.89259 -1.01217 -0.97224 -0.94364 -0.81597 -0.76742 -0.73128 -0.71334 -0.69249 -0.64480 -0.63534 -0.57760 -0.56576 -0.56274 -0.53887 -0.50591 -0.49566 -0.46679 -0.42927 -0.42737 -0.41442 -0.41185 -0.40613 -0.39962 -0.37896 -0.37574 -0.37132 -0.37028 -0.35429 -0.34782 -0.34567 -0.33487 -0.32582 -0.32271 -0.31410 -0.30948 -0.29691 -0.26830 -0.25309 -0.23373 -0.21821 -0.20099 -0.14792 -0.08403 -0.05264 -0.01643 0.00371 0.03199 0.08164 0.08912 0.09722 0.10635 0.11129 0.11324 0.11859 0.12890 0.13241 0.14907 0.15474 0.15907 0.16702 0.17180 0.17759 0.18806 0.18988 0.19860 0.21410 0.22246 0.22649 0.23747 0.24385 0.25068 0.25859 0.26426 0.27633 0.27930 0.28573 0.29680 0.30018 0.30779 0.31286 0.32146 0.32582 0.32979 0.34478 0.34761 0.35124 0.35318 0.36850 0.37950 0.38974 0.39693 0.40197 0.41051 0.41422 0.42338 0.43329 0.44239 0.45300 0.47077 0.49092 0.49688 0.50948 0.51726 0.53283 0.54405 0.56613 0.57196 0.57632 0.59460 0.60600 0.62015 0.66665 0.67686 0.69640 0.70638 0.72490 0.74191 0.76655 0.82111 0.82624 0.84620 0.85753 0.86130 0.88640 0.89639 0.90974 0.93605 0.95826 0.97599 0.98684 1.01165 1.03305 1.03907 1.06286 1.07875 1.08681 1.10892 1.11357 1.11691 1.12650 1.15429 1.17534 1.19383 1.21597 1.24257 1.25554 1.30461 1.41520 1.46732 1.64416 1.68311 1.75260 22.25321 22.44920 22.53255 22.55625 22.55728 22.56254 22.62200 22.63504 22.65001 22.67491 22.67993 22.74138 22.77016 41.48032 41.53288 41.55765 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 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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 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 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 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|28 H 1S|2S 1.13230 0.85943 0.94880 0.89672 1.09714 1.07987 1.28060 0.28981 0.31016 0.50404 1.13257 0.85909 0.98152 0.86509 1.21271 1.18885 0.94930 0.33498 0.29059 0.34250 1.13258 0.85907 0.98365 0.86513 1.32604 1.09472 0.92868 0.39739 0.21984 0.33053 1.17430 0.81389 0.74120 0.41919 0.90070 0.89343 0.82012 -0.11250 -0.14347 0.26028 1.17425 0.81419 0.71745 0.70051 0.85823 0.93560 0.88338 0.08341 0.27009 0.12818 1.17432 0.81376 0.75345 0.45981 0.89756 0.93403 0.78605 -0.13902 -0.22860 0.21336 1.17448 0.81366 0.77171 0.41033 0.94903 0.78152 0.78267 0.04371 0.06061 0.19708 1.17432 0.81428 0.72608 0.60654 0.85864 0.92329 0.86333 0.05755 0.20616 0.12309 1.17432 0.81376 0.74992 0.49496 0.92006 0.90466 0.79173 -0.05374 -0.31507 0.22373 1.17457 0.81369 0.78194 0.42467 0.88513 0.89311 0.70706 0.16613 0.12767 0.18622 1.17461 0.81362 0.78711 0.42558 0.92075 0.87048 0.67869 0.29787 0.05915 0.17993 1.17437 0.81400 0.75355 0.55998 0.91627 0.95341 0.74491 0.03591 0.19931 0.22613 1.17425 0.81438 0.72497 0.68531 0.86658 0.91680 0.91932 0.13294 0.22300 0.22628 1.17440 0.81396 0.75683 0.57007 0.91299 0.96619 0.72556 0.06457 0.18232 0.20711 1.17443 0.81411 0.75831 0.53772 0.92609 0.93446 0.73559 0.05241 0.05621 0.23176 1.17441 0.81413 0.75611 0.54036 0.94419 0.91173 0.74763 0.14910 -0.04310 0.23726 0.50646 0.21415 0.51251 0.30581 0.51528 0.28812 0.51230 0.24715 0.51183 0.20119 0.51102 0.28694 0.50989 0.26494 0.51043 0.26341 0.50948 0.19916 0.51485 0.24553 0.51454 0.24307 0.47604 0.14606 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.398880 -0.157196 -0.137632 0.232849 -0.565300 0.335277 0.015208 -0.353289 0.295675 -0.160179 -0.207799 -0.377830 -0.683846 -0.374001 -0.221074 -0.231823 0.279391 0.181676 0.196596 0.240549 0.286980 0.202044 0.225167 0.226163 0.291366 0.239619 0.242386 0.377902 0.00000 -2.90095399e-01 -2.45053291e+00 -5.98963123e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7373 -6.2286 -0.1522 6.2740 -75.4395 -106.2547 -94.2955 -5.2455 1.6018 -1.6887 16.5571 -14.2582 -2.2989 -5.2455 1.6018 -1.6887 -74.8742 -63.3487 2.1107 -20.2945 -25.3054 -8.1719 -0.0983 6.8232 -0.1575 -5.0244 -3462.1842 -1477.7537 -199.8769 44.8415 36.4636 32.9200 -31.6289 -4.2437 -18.5187 -814.0452 -682.9850 -253.7692 -11.5579 10.1615 4.6670 0 -727.3206699 9.238E-9 3.273E-5 12.3097708,-10.6005905,-1.7091803,-3.8999074,1.1908952,-1.2554897 C01 [X(C13H12O3)] -0.2900954 -2.4505329 -0.0598963 @ 0.000003827 -0.000048248 0.000016005 -0.000064842 -0.000020921 -0.000013707 0.000031950 -0.000033082 -0.000012464 -0.000045297 0.000077089 -0.000024885 0.000022595 -0.000035487 0.000015037 0.000010198 -0.000055258 0.000005853 -0.000032587 0.000077654 -0.000044389 -0.000002828 0.000016488 0.000002294 0.000051630 0.000048090 0.000012468 0.000147646 -0.000063182 0.000047533 -0.000112625 -0.000024295 -0.000001066 -0.000034984 0.000014134 0.000006821 0.000007285 -0.000002881 0.000001292 -0.000040087 -0.000029166 -0.000004611 0.000008540 0.000042607 -0.000005901 0.000035314 -0.000025427 0.000007282 0.000009985 0.000004192 0.000007427 -0.000003362 0.000028825 -0.000018184 0.000009104 -0.000000579 -0.000002812 -0.000003176 -0.000006138 0.000001548 0.000013169 0.000008063 0.000000642 -0.000008934 0.000014706 -0.000004100 -0.000011576 0.000001620 -0.000004536 -0.000011352 0.000005038 0.000008007 0.000009359 -0.000001755 0.000000023 0.000004413 0.000001768 0.000001291 0.000008028 -0.000005677 0.000004625 -0.000001392 0.000011822 -0.000001492 204.13729999999993 AuxInfo=1/0/N:13,8,15,16,5,12,14,6,9,4,7,11,10,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5;s6;s2s4;s3s9s10;s6;s8;s9;s12;s14s15;s5;s5;s8;s8;s12;s13;s13;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000121821 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:13,8,15,16,5,12,14,6,9,4,7,11,10,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5;s6;s2s4;s3s9s10;s6;s8;s9;s12;s14s15;s5;s5;s8;s8;s12;s13;s13;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23769.inp" -scrdir="/scratch/" chk=000121821-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121821 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000145 0.000036 0.020000 0.006652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.113038e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.8695803780 184 432 184 57 57 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 28 28 28 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 0 204.13729999999993 AuxInfo=1/0/N:13,8,15,16,5,12,14,6,9,4,7,11,10,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5;s6;s2s4;s3s9s10;s6;s8;s9;s12;s14s15;s5;s5;s8;s8;s12;s13;s13;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829374 0.000000 5.552477 2.807207 0.000000 2.434128 2.399709 3.744570 0.000000 2.945025 2.868688 5.001003 1.517091 0.000000 2.395574 4.215702 3.692007 2.530351 3.927731 0.000000 1.394188 3.634702 4.162628 1.386883 2.546443 1.472127 0.000000 3.535051 3.616383 5.769793 2.565890 1.557511 4.692117 3.368751 0.000000 3.712696 3.763168 2.415620 2.955127 4.472106 1.427275 2.500649 5.269818 0.000000 3.766314 1.270591 2.443435 1.469325 2.559629 2.945423 2.468039 3.454697 2.611151 0.000000 4.290916 2.444017 1.261571 2.601482 3.985264 2.534891 2.901531 4.810126 1.493051 1.556346 0.000000 2.761205 5.631284 4.870186 3.807116 5.061549 1.415999 2.517361 5.719871 2.456553 4.360866 3.827661 0.000000 4.669331 4.704164 7.141443 3.930397 2.571127 6.140841 4.743845 1.542490 6.763996 4.788862 6.239908 7.109185 0.000000 4.855163 4.951535 2.872616 4.369674 5.886618 2.459944 3.799031 6.640284 1.414791 3.913094 2.514360 2.830325 8.150905 0.000000 4.173740 6.477332 5.102412 4.980200 6.341347 2.450564 3.807267 6.998688 2.827585 5.237290 4.320596 1.412544 8.435773 2.444293 0.000000 5.043605 6.198207 4.282580 5.210980 6.692660 2.839243 4.311186 7.398452 2.451559 5.062394 3.813573 2.454595 8.898797 1.410915 1.415681 0.000000 3.959395 2.439892 4.960279 2.132330 1.104751 4.640786 3.388612 2.172391 4.927553 2.607724 4.142839 5.879576 2.800401 6.321887 7.083121 7.275748 0.000000 2.721671 3.828242 5.811798 2.189140 1.113528 4.222944 2.780594 2.197480 4.998378 3.423420 4.730269 5.160547 2.774940 6.385543 6.510080 7.036740 1.772752 0.000000 3.036135 4.325709 6.071631 2.808596 2.203695 4.404262 3.152532 1.109205 5.180445 3.884264 5.015077 5.225474 2.185907 6.483228 6.516712 7.063503 3.097429 2.597617 0.000000 4.208902 3.179375 5.316308 2.789863 2.173116 4.863321 3.739892 1.105940 5.175049 3.224556 4.520235 5.995287 2.181054 6.489460 7.155321 7.372316 2.481906 3.095327 1.773276 0.000000 2.388953 6.219238 5.824747 4.114797 5.130257 2.169307 2.729331 5.701035 3.443109 4.965834 4.701571 1.092846 6.968083 3.923139 2.184059 3.448775 6.054641 5.035874 5.080547 6.142925 0.000000 4.524732 5.384741 7.752337 4.258611 2.847274 6.332000 4.878055 2.203269 7.128181 5.329492 6.758015 7.167511 1.107083 8.519050 8.549367 9.152593 3.192735 2.595914 2.561826 3.111188 6.880519 0.000000 5.383023 4.504065 7.162481 4.240930 2.824255 6.652789 5.272728 2.194148 7.114284 4.859477 6.387661 7.741365 1.105580 8.512792 9.038516 9.383356 2.601691 3.103974 3.108679 2.538773 7.695677 1.786438 0.000000 5.359161 5.441020 7.798750 4.754952 3.536025 6.817665 5.486013 2.198030 7.435983 5.550427 6.934562 7.726190 1.104844 8.781800 9.025352 9.500065 3.805225 3.803990 2.528225 2.529022 7.557103 1.786897 1.785492 0.000000 5.821077 5.071194 2.530769 4.992982 6.489956 3.440099 4.658262 7.241501 2.158812 4.234570 2.690276 3.924952 8.743403 1.094962 3.447881 2.192106 6.780629 7.086740 7.192001 6.959743 5.017672 9.200062 9.007038 9.364934 0.000000 4.808257 7.550856 6.177061 5.942977 7.234096 3.440438 4.688302 7.841286 3.922776 6.301316 5.415784 2.173739 9.235324 3.436763 1.095191 2.179565 8.030526 7.308171 7.267041 8.058878 2.513762 9.274027 9.900540 9.791638 4.357355 0.000000 6.109975 7.121307 4.948851 6.282698 7.773720 3.934068 5.406011 8.465868 3.443628 6.040751 4.690394 3.445729 9.974927 2.177435 2.181562 1.094830 8.328682 8.126605 8.121721 8.397161 4.353922 10.243076 10.452502 10.556805 2.533484 2.511734 0.000000 0.991537 4.832809 6.033877 2.495777 2.445298 3.258455 1.976469 2.948139 4.464179 3.955384 4.790094 3.750831 3.866417 5.702458 5.163261 5.994554 3.484152 1.997877 2.513967 3.810670 3.341936 3.598351 4.602960 4.594308 6.613689 5.792739 7.070737 0.000000 C13H12O3 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 0 204.13729999999993 AuxInfo=1/0/N:13,8,15,16,5,12,14,6,9,4,7,11,10,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28OO1O1C3CC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5;s6;s2s4;s3s9s10;s6;s8;s9;s12;s14s15;s5;s5;s8;s8;s12;s13;s13;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9085357 0.3659363 0.2702188 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= 7260 NPrTT= 37500 LenC2= 6613 LenP2D= 22261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.58D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -726.988775613539 -727.003295517777 -0.014519904238 -726.803063277559 0.200232240218 -726.956648817381 -0.153585539822 -727.286355240335 -0.329706422954 -727.299324859495 -0.012969619160 -727.317465635654 -0.018140776159 -727.319993577549 -0.002527941894 -727.320594820492 -0.000601242943 -727.320674417615 -0.000079597123 -727.320683648311 -0.000009230696 -727.320685332491 -0.000001684180 -727.320695564776 -0.000010232285 -727.320694783978 0.000000780797 -727.320695812363 -0.000001028385 -727.320695806454 0.000000005909 -727.320695892923 -0.000000086469 -727.320695895386 -0.000000002462 -727.320695895585 -0.000000000199 -727.320695895610 -0.000000000025 -727.320695895623 -0.000000000013 -727.320695895610 0.000000000013 -727.320695896 22 7.237874398624e+02 -3.760097230261e+03 1.277119514125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 6.26D+02 1.50D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 2.04D+02 2.67D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 8.53D-01 8.02D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 4.77D-04 1.91D-03. 61 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 9.00D-08 3.20D-05. 12 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 1.64D-11 2.74D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 3.99D-15 9.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.200 -19.267 174.050 10.511 2.030 75.078 411.176 -100.987 482.993 31.251 6.618 118.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1535.800S 2017-08-27T22:24:42.000+02:00 -18.83147 -18.77362 -18.76056 -10.00783 -10.00174 -9.99231 -9.95212 -9.94115 -9.93643 -9.93319 -9.93314 -9.93275 -9.93227 -9.91807 -9.90863 -9.89259 -1.01217 -0.97224 -0.94364 -0.81597 -0.76743 -0.73128 -0.71334 -0.69249 -0.64480 -0.63534 -0.57760 -0.56576 -0.56274 -0.53887 -0.50591 -0.49566 -0.46679 -0.42927 -0.42737 -0.41442 -0.41186 -0.40613 -0.39962 -0.37896 -0.37574 -0.37132 -0.37028 -0.35429 -0.34782 -0.34568 -0.33487 -0.32582 -0.32271 -0.31410 -0.30948 -0.29691 -0.26830 -0.25309 -0.23373 -0.21821 -0.20099 -0.14792 -0.08403 -0.05264 -0.01643 0.00371 0.03199 0.08164 0.08911 0.09721 0.10635 0.11128 0.11324 0.11859 0.12890 0.13241 0.14907 0.15474 0.15907 0.16702 0.17180 0.17758 0.18806 0.18986 0.19860 0.21409 0.22246 0.22648 0.23745 0.24385 0.25068 0.25858 0.26425 0.27632 0.27929 0.28572 0.29679 0.30017 0.30778 0.31285 0.32145 0.32581 0.32979 0.34476 0.34760 0.35124 0.35317 0.36849 0.37949 0.38972 0.39692 0.40197 0.41051 0.41421 0.42338 0.43329 0.44238 0.45300 0.47076 0.49091 0.49687 0.50948 0.51725 0.53282 0.54406 0.56612 0.57196 0.57632 0.59460 0.60600 0.62015 0.66666 0.67686 0.69640 0.70640 0.72491 0.74191 0.76654 0.82110 0.82626 0.84620 0.85753 0.86129 0.88639 0.89639 0.90973 0.93604 0.95826 0.97598 0.98682 1.01165 1.03305 1.03908 1.06285 1.07876 1.08681 1.10892 1.11357 1.11691 1.12650 1.15431 1.17535 1.19383 1.21598 1.24257 1.25554 1.30461 1.41520 1.46732 1.64415 1.68313 1.75259 22.25320 22.44920 22.53255 22.55624 22.55728 22.56254 22.62200 22.63504 22.65000 22.67491 22.67992 22.74138 22.77015 41.48032 41.53288 41.55765 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.398869 -0.157208 -0.137623 0.232699 -0.565361 0.335385 0.015334 -0.353274 0.295601 -0.160068 -0.207887 -0.377899 -0.683836 -0.373964 -0.221067 -0.231830 0.279408 0.181692 0.196593 0.240551 0.286986 0.202041 0.225163 0.226161 0.291358 0.239617 0.242395 0.377900 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 O O O C C C C C C C C C C C C C -0.020970 -0.157208 -0.137623 0.232699 -0.104261 0.335385 0.015334 0.083869 0.295601 -0.160068 -0.207887 -0.090912 -0.030471 -0.082606 0.018550 0.010565 0.00000 1.91886861e-01 -2.46088567e+00 -7.05331380e-03 2.19200115e+02 -1.92673193e+01 1.74049721e+02 1.05112489e+01 2.02994012e+00 7.50783547e+01 -0.0008 -0.0004 -0.0004 4.3124 7.5618 8.7247 41.7336 52.3257 56.7186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.4149 52.2916 56.6814 80.4564 124.0047 145.8512 186.8643 225.3129 251.0171 266.4663 320.7966 338.5284 351.2306 363.7243 401.4736 412.9342 420.6905 460.4838 486.2487 499.3296 564.0051 622.8584 650.7833 672.9370 684.3827 730.5105 733.6781 788.0738 808.8304 859.8839 880.4674 887.9829 926.1456 929.0982 985.7741 988.8310 1009.6045 1036.0277 1051.9568 1073.0186 1090.9067 1096.2514 1150.4691 1173.1299 1185.8222 1217.7517 1231.6992 1273.1739 1282.6923 1287.7613 1313.5966 1342.8514 1383.8934 1392.4428 1394.6823 1438.6560 1471.8617 1475.5690 1477.7038 1485.3254 1490.1554 1535.9585 1572.2493 1581.8288 1611.2241 1616.8320 2929.6521 2974.4123 2976.4416 3032.4720 3050.6423 3072.4957 3080.5101 3139.3086 3152.8068 3167.1746 3182.0424 3551.0366 3.6925 6.8115 6.0602 1.6529 4.4985 5.3626 4.9859 1.1616 4.2235 3.4918 3.0112 4.5763 6.0736 9.7038 8.1234 3.9198 2.1587 6.0489 1.8312 4.8851 5.2030 6.2465 5.4872 4.3365 4.9303 2.7692 1.4352 1.4432 2.2270 2.9088 2.1229 1.7587 1.8919 4.2351 4.4426 1.4048 1.3688 2.1313 3.0280 2.6834 2.0997 1.7717 2.4796 1.1244 1.4530 2.1179 1.6733 1.3773 1.5498 1.5174 2.1551 1.4959 2.6880 1.2171 10.0242 2.4281 1.1375 1.0979 1.0466 2.1963 1.1807 8.8795 8.8726 7.3635 8.3074 7.9849 1.0699 1.0424 1.0583 1.0922 1.0943 1.1000 1.0998 1.0864 1.0912 1.0971 1.0969 1.0649 0.0037 0.0110 0.0115 0.0063 0.0408 0.0672 0.1026 0.0347 0.1568 0.1461 0.1826 0.3090 0.4414 0.7564 0.7714 0.3938 0.2251 0.7557 0.2551 0.7176 0.9752 1.4278 1.3692 1.1570 1.3606 0.8707 0.4552 0.5281 0.8584 1.2672 0.9696 0.8170 0.9561 2.1540 2.5436 0.8093 0.8220 1.3479 1.9743 1.8203 1.4723 1.2545 1.9337 0.9118 1.2038 1.8504 1.4956 1.3154 1.5023 1.4826 2.1910 1.5893 3.0330 1.3904 11.4882 2.9610 1.4520 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