Gaussian 09 GINC-KIMIK2063 CBGUSER 000227266 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:9,15,12,11,7,6,14,5,10,13,8,4,3,1,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:29O1OO1CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s4;s3s5;s6;s7s11;s2s8;s10s13;s2;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30506.inp" -scrdir="/scratch/" chk=000227266.chk nprocshared=4 mem=3800MB #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 000227266 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 16 16 16 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 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 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 12 13 14 15 15 15 8 13 15 10 5 6 8 9 7 10 16 11 17 18 12 19 20 13 21 22 23 14 12 24 25 14 26 27 28 29 1.2304 1.3792 1.4144 1.2295 1.5438 1.5515 1.5372 1.5448 1.5434 1.5188 1.0993 1.4973 1.0981 1.097 1.495 1.0973 1.0976 1.4921 1.0967 1.0951 1.0957 1.483 1.3372 1.0861 1.0862 1.3382 1.0847 1.0942 1.0957 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 8 4 4 4 7 7 10 4 4 4 11 11 17 5 5 5 12 12 19 1 1 4 4 4 4 21 21 22 3 3 5 6 6 12 7 7 11 2 2 8 10 10 13 2 2 2 27 27 28 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 6 8 9 8 9 9 7 10 16 10 16 16 11 17 18 17 18 18 12 19 20 19 20 20 4 13 13 21 22 23 22 23 23 5 14 14 12 24 24 11 25 25 8 14 14 13 26 26 27 28 29 28 29 29 110.8074 110.2441 109.4846 111.2294 111.5455 107.5284 106.755 113.3926 111.2853 108.1978 107.7851 108.6693 107.3147 114.6282 109.9935 110.2798 106.9676 108.4459 106.1354 114.4973 111.1522 108.463 107.8186 108.7321 105.8027 122.5854 119.2745 118.0486 110.7859 112.4962 111.1601 106.7973 107.8478 107.5219 121.8841 119.8178 118.1852 123.176 117.6087 119.2117 123.304 117.539 119.157 116.5801 122.3844 121.0299 121.5875 117.1625 121.2206 108.1618 111.435 111.275 107.9099 107.8949 110.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 15 15 13 13 13 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 6 6 9 9 5 5 5 6 6 6 8 8 8 4 4 4 10 10 10 16 16 16 4 4 7 7 16 16 4 4 17 17 18 18 5 5 19 19 20 20 1 1 4 4 3 3 5 5 6 6 24 24 2 2 8 8 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 8 14 27 28 29 7 10 16 7 10 16 7 10 16 11 17 18 11 17 18 11 17 18 1 13 1 13 1 13 21 22 23 21 22 23 21 22 23 12 19 20 12 19 20 12 19 20 3 14 3 14 3 14 12 24 12 24 12 24 11 25 11 25 11 25 2 14 2 14 13 26 13 26 7 25 7 25 10 26 10 26 -89.1535 89.9913 178.9462 60.4901 -62.7096 -52.4196 -174.1347 68.2005 70.652 -51.0632 -168.7279 -171.6055 66.6794 -50.9854 41.9424 -78.6162 164.6581 -79.917 159.5244 42.7988 163.3565 42.7979 -73.9278 -143.4197 40.0871 -21.1225 162.3842 96.073 -80.4202 178.804 -61.7395 58.9062 58.0082 177.4646 -61.8896 -61.8124 57.644 178.2898 36.9209 -85.5503 158.5354 160.5721 38.1009 -77.8134 -83.4323 154.0965 38.1823 -145.4983 38.3748 89.5803 -86.5466 -27.3001 156.573 -16.4689 164.2332 105.7476 -73.5503 -140.1692 40.5329 -9.8246 170.1045 114.438 -65.6328 -131.2916 48.6375 -10.0362 170.8065 166.5766 -12.5807 173.8588 -8.0914 -9.9316 168.1182 -0.5402 179.5318 178.747 -1.181 176.9615 -1.0095 -3.931 178.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6669 LenP2D= 23025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.89D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00240 0.00528 0.00600 0.00707 0.01049 0.01261 0.01422 0.01472 0.01797 0.01857 0.02286 0.02750 0.03193 0.03554 0.03924 0.04075 0.04508 0.04926 0.05291 0.05382 0.05592 0.05668 0.05769 0.06655 0.08169 0.08455 0.09415 0.09742 0.10257 0.10337 0.10797 0.11838 0.13976 0.14577 0.15873 0.15984 0.15996 0.16005 0.16026 0.16065 0.16550 0.16710 0.18559 0.20026 0.21898 0.22416 0.24789 0.24906 0.25209 0.25891 0.26997 0.27260 0.27909 0.28834 0.29280 0.31527 0.31911 0.32521 0.33439 0.33795 0.33922 0.33958 0.34008 0.34013 0.34066 0.34145 0.34179 0.34314 0.34349 0.34851 0.35257 0.35328 0.36112 0.40585 0.43083 0.55000 0.56266 0.61878 0.86875 0.91761 RFO step: Lambda=-3.23846398D-07. 1 2 3 0.00188079 0.00000305 0.00000000 0.00000239 0.00000056 0.00000056 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.38824 2.61072 2.80519 2.40295 2.95643 2.93390 2.91905 2.95568 2.95157 2.89235 2.09073 2.86311 2.09693 2.09282 2.85988 2.09871 2.09129 2.85868 2.08865 2.08501 2.08817 2.77766 2.56259 2.07535 2.07536 2.61310 2.07016 2.07945 2.07792 2.08432 2.14847 1.93870 1.91186 1.91885 1.93235 1.89423 1.86642 1.96628 1.95571 1.88535 1.88446 1.88452 1.88470 2.00232 1.89739 1.89161 1.90604 1.90683 1.85390 1.96521 1.92378 1.88642 1.91206 1.92792 1.84451 2.14535 2.11474 2.02207 1.92871 1.96456 1.90414 1.89272 1.88696 1.88472 2.12456 2.11884 2.03817 2.16096 2.03206 2.09016 2.14913 2.04070 2.09329 2.13996 2.03488 2.10803 2.14430 2.05306 2.08581 1.80625 1.93266 1.94009 1.94393 1.92892 1.91048 -0.24374 2.92475 -2.94272 1.25568 -0.87197 -0.94681 -3.07607 1.13321 1.19332 -0.93594 -3.00984 -3.04373 1.11019 -0.96371 0.64969 -1.48963 2.78564 -1.47856 2.66531 0.65739 2.76116 0.62185 -1.38607 -2.43268 0.75712 -0.28877 2.90102 1.77173 -1.32166 3.08682 -1.07732 1.01445 0.96315 3.08219 -1.10922 -1.12211 0.99693 3.08870 0.76174 -1.37911 2.89615 2.93076 0.78992 -1.21801 -1.31877 2.82357 0.81564 -2.54150 0.66014 1.56632 -1.51523 -0.46722 2.73442 -0.18973 2.95496 1.94490 -1.19359 -2.31743 0.82726 -0.29147 2.86349 1.85595 -1.27228 -2.40230 0.75266 -0.20820 2.90540 2.88611 -0.28348 3.03992 -0.10678 -0.16151 2.97497 0.00047 3.12831 3.13887 -0.01648 3.07537 -0.06103 -0.03986 3.10693 0.00020 -0.00012 -0.00011 -0.00003 -0.00001 -0.00001 0.00007 0.00001 -0.00003 0.00009 0.00003 0.00001 0.00004 0.00001 0.00003 0.00004 0.00003 0.00005 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00004 0.00007 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00011 -0.00007 -0.00004 0.00005 -0.00001 -0.00004 -0.00005 0.00002 -0.00005 0.00005 0.00001 0.00002 -0.00002 -0.00001 0.00008 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 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 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00050 -0.00026 -0.00015 -0.00044 -0.00006 0.00022 0.00028 -0.00006 0.00017 0.00000 0.00005 0.00009 -0.00004 -0.00001 0.00003 0.00010 -0.00034 0.00003 0.00008 0.00001 0.00009 0.00005 0.00002 0.00003 0.00017 0.00006 -0.00003 -0.00010 0.00015 0.00028 -0.00012 0.00053 0.00023 0.00011 -0.00020 -0.00057 0.00006 -0.00021 0.00004 -0.00001 0.00010 0.00003 -0.00020 -0.00003 0.00010 0.00000 0.00008 0.00006 0.00013 0.00009 -0.00004 0.00006 -0.00014 -0.00011 -0.00027 0.00011 0.00015 -0.00016 0.00009 0.00005 -0.00009 0.00013 -0.00002 0.00030 -0.00011 -0.00019 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0.00707 0.00722 -0.00013 -0.00006 0.00013 0.00004 0.00010 0.00029 0.00007 0.00014 0.00033 0.00191 0.00211 0.00207 0.00147 0.00167 0.00163 0.00209 0.00229 0.00225 -0.00191 -0.00163 -0.00182 -0.00154 -0.00239 -0.00210 -0.00001 -0.00003 0.00001 0.00012 0.00010 0.00014 0.00051 0.00049 0.00053 -0.00153 -0.00150 -0.00136 -0.00164 -0.00161 -0.00147 -0.00167 -0.00164 -0.00150 0.00046 0.00078 0.00033 0.00065 0.00025 0.00057 -0.00224 -0.00196 -0.00263 -0.00235 -0.00235 -0.00206 0.00146 0.00167 0.00152 0.00173 0.00116 0.00137 0.00321 0.00280 0.00293 0.00251 0.00008 -0.00021 -0.00022 -0.00051 0.00050 0.00029 0.00021 0.00000 -0.00184 -0.00155 -0.00145 -0.00115 2.38845 2.61023 2.80463 2.40277 2.95607 2.93379 2.91930 2.95585 2.95148 2.89272 2.09079 2.86318 2.09706 2.09280 2.85991 2.09877 2.09140 2.85845 2.08870 2.08503 2.08825 2.77779 2.56260 2.07535 2.07541 2.61319 2.07026 2.07945 2.07789 2.08448 2.14842 1.93855 1.91231 1.91921 1.93231 1.89395 1.86605 1.96652 1.95555 1.88528 1.88437 1.88465 1.88465 2.00212 1.89713 1.89169 1.90614 1.90701 1.85401 1.96544 1.92379 1.88656 1.91190 1.92787 1.84432 2.14515 2.11468 2.02231 1.92855 1.96469 1.90413 1.89273 1.88703 1.88469 2.12493 2.11879 2.03784 2.16075 2.03228 2.09015 2.14927 2.04062 2.09322 2.14000 2.03489 2.10797 2.14455 2.05307 2.08555 1.80629 1.93265 1.94015 1.94404 1.92889 1.91033 -0.24636 2.92253 -2.93551 1.26275 -0.86475 -0.94694 -3.07614 1.13334 1.19336 -0.93584 -3.00955 -3.04366 1.11033 -0.96338 0.65160 -1.48752 2.78771 -1.47709 2.66698 0.65902 2.76326 0.62414 -1.38382 -2.43459 0.75549 -0.29059 2.89949 1.76934 -1.32377 3.08681 -1.07735 1.01445 0.96327 3.08229 -1.10909 -1.12160 0.99743 3.08923 0.76021 -1.38061 2.89479 2.92912 0.78831 -1.21948 -1.32044 2.82193 0.81415 -2.54104 0.66091 1.56665 -1.51458 -0.46697 2.73499 -0.19198 2.95300 1.94227 -1.19594 -2.31978 0.82520 -0.29001 2.86516 1.85747 -1.27055 -2.40114 0.75403 -0.20498 2.90820 2.88904 -0.28096 3.04000 -0.10699 -0.16173 2.97446 0.00097 3.12860 3.13907 -0.01648 3.07353 -0.06257 -0.04131 3.10578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000030 0.007872 0.001881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.796434e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 12 13 14 15 15 15 8 13 15 10 5 6 8 9 7 10 16 11 17 18 12 19 20 13 21 22 23 14 12 24 25 14 26 27 28 29 1.2638 1.3815 1.4844 1.2716 1.5645 1.5526 1.5447 1.5641 1.5619 1.5306 1.1064 1.5151 1.1096 1.1075 1.5134 1.1106 1.1067 1.5127 1.1053 1.1033 1.105 1.4699 1.3561 1.0982 1.0982 1.3828 1.0955 1.1004 1.0996 1.103 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001 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 13 5 5 5 6 6 8 4 4 4 7 7 10 4 4 4 11 11 17 5 5 5 12 12 19 1 1 4 4 4 4 21 21 22 3 3 5 6 6 12 7 7 11 2 2 8 10 10 13 2 2 2 27 27 28 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 6 8 9 8 9 9 7 10 16 10 16 16 11 17 18 17 18 18 12 19 20 19 20 20 4 13 13 21 22 23 22 23 23 5 14 14 12 24 24 11 25 25 8 14 14 13 26 26 27 28 29 28 29 29 123.098 111.0791 109.5417 109.9419 110.7153 108.5311 106.9378 112.6598 112.0541 108.0225 107.9718 107.975 107.9853 114.7243 108.7122 108.3812 109.2081 109.2532 106.2206 112.5982 110.2247 108.0837 109.5529 110.4619 105.6828 122.9197 121.1656 115.8559 110.5071 112.5611 109.0991 108.4451 108.1148 107.9867 121.7286 121.4007 116.7788 123.8138 116.4285 119.7575 123.1359 116.9232 119.9365 122.6107 116.59 120.7811 122.8591 117.6319 119.5084 103.4908 110.7333 111.159 111.379 110.5191 109.4623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 15 15 13 13 13 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 6 6 9 9 5 5 5 6 6 6 8 8 8 4 4 4 10 10 10 16 16 16 4 4 7 7 16 16 4 4 17 17 18 18 5 5 19 19 20 20 1 1 4 4 3 3 5 5 6 6 24 24 2 2 8 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 8 14 27 28 29 7 10 16 7 10 16 7 10 16 11 17 18 11 17 18 11 17 18 1 13 1 13 1 13 21 22 23 21 22 23 21 22 23 12 19 20 12 19 20 12 19 20 3 14 3 14 3 14 12 24 12 24 12 24 11 25 11 25 11 25 2 14 2 14 13 26 13 26 7 25 7 25 10 26 10 -13.9652 167.5756 -168.6054 71.9454 -49.9604 -54.2481 -176.2459 64.9283 68.3723 -53.6255 -172.4512 -174.3929 63.6093 -55.2164 37.2245 -85.3493 159.6054 -84.7151 152.7112 37.6659 158.2029 35.6292 -79.4161 -139.3822 43.3797 -16.5456 166.2163 101.5124 -75.7257 176.8618 -61.7261 58.1236 55.1844 176.5965 -63.5538 -64.2921 57.12 176.9697 43.6443 -79.0171 165.937 167.9205 45.2591 -69.7868 -75.5598 161.7788 46.733 -145.6175 37.823 89.7433 -86.8162 -26.7698 156.6707 -10.871 169.3065 111.4347 -68.3879 -132.779 47.3984 -16.6998 164.0659 106.3379 -72.8963 -137.6416 43.1241 -11.9288 166.4674 165.3617 -16.242 174.1745 -6.1181 -9.2539 170.4535 0.0268 179.2389 179.8437 -0.9441 176.2056 -3.4966 -2.2837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:9,15,12,11,7,6,14,5,10,13,8,4,3,1,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:29O1OO1CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s4;s3s5;s6;s7s11;s2s8;s10s13;s2;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.723095 0.000000 5.329724 4.730282 0.000000 2.431875 3.825871 3.616649 0.000000 3.603660 4.285231 2.406479 1.543827 0.000000 2.834939 4.995220 4.896278 1.551544 2.539358 0.000000 3.972921 4.749862 3.192957 2.580200 1.543379 2.977441 0.000000 1.230436 2.443406 4.108220 1.537150 2.515818 2.553786 3.141907 0.000000 3.253308 4.329548 3.931896 1.544755 2.548877 2.497451 3.935986 2.473490 0.000000 4.103074 3.746230 1.229533 2.528320 1.518775 3.892029 2.473998 2.885491 3.083696 0.000000 3.457993 5.534530 5.253475 2.566244 2.891433 1.497344 2.493650 3.274632 3.852035 4.315336 0.000000 3.924734 5.431922 4.626407 2.912669 2.555462 2.494278 1.494964 3.492899 4.357106 3.815087 1.337193 0.000000 2.352869 1.379182 3.559379 2.597367 2.915951 3.915036 3.535295 1.492133 3.237005 2.463529 4.488639 4.340635 0.000000 3.555989 2.381124 2.350417 2.925105 2.575599 4.391548 3.297983 2.464886 3.444865 1.483018 4.886875 4.480569 1.338155 0.000000 3.346088 1.414412 5.336210 4.395281 5.061443 5.605722 5.826290 3.158398 4.416189 4.450410 6.424952 6.508053 2.299698 3.126657 0.000000 4.497693 5.289657 2.543848 2.156855 1.099345 2.820720 2.162598 3.452310 2.693722 2.123460 3.225372 2.989543 3.911201 3.436877 5.934273 0.000000 3.835616 5.902177 5.158648 2.185908 2.937743 1.098104 3.537376 3.475769 2.593614 4.329578 2.099417 3.081232 4.755531 5.060198 6.389459 2.794037 0.000000 2.490389 5.013529 5.769479 2.188764 3.480341 1.097035 3.898397 2.678707 2.852223 4.684330 2.117786 3.280441 4.163260 4.911240 5.497970 3.855928 1.754676 0.000000 3.841354 4.172244 3.336066 3.056795 2.192760 3.646239 1.097264 3.078228 4.452749 2.566126 3.144080 2.107802 3.139856 2.947931 5.398758 3.049447 4.393715 4.394608 0.000000 5.063926 5.641236 3.145578 3.479482 2.158614 3.828196 1.097572 4.180803 4.662976 2.843433 3.244622 2.119780 4.416423 3.910190 6.709709 2.344028 4.168995 4.828915 1.750597 0.000000 3.113110 4.510322 4.981131 2.188898 3.505298 2.720053 4.753273 2.728077 1.096651 4.071060 4.191908 4.937744 3.664901 4.176540 4.394396 3.711556 2.827879 2.639608 5.210103 5.575287 0.000000 3.634924 3.965393 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13250 0.85913 0.97907 0.84959 1.25931 1.09056 1.03205 0.39660 0.20222 0.33810 1.13223 0.85949 0.93808 0.90140 1.02790 1.32151 1.12060 0.17612 0.41205 0.34388 1.13249 0.85916 0.97686 0.84868 1.32662 1.08339 0.97704 0.42353 0.19872 0.34193 1.17431 0.81391 0.72081 0.53903 0.86213 0.87526 0.86266 0.03335 -0.04035 -0.05762 1.17426 0.81396 0.71994 0.64601 0.88354 0.87640 0.89548 0.11195 0.03403 0.11950 1.17422 0.81414 0.72342 0.66675 0.87281 0.92103 0.90444 0.10551 0.18504 0.13654 1.17421 0.81413 0.72407 0.65779 0.90533 0.91980 0.87474 0.14570 0.16363 0.11250 1.17457 0.81358 0.79036 0.37868 0.87727 0.86805 0.74499 0.08617 0.09012 0.13101 1.17421 0.81421 0.72342 0.72618 0.92979 0.93820 0.85708 0.24136 0.23102 0.13909 1.17457 0.81374 0.79366 0.34323 0.91318 0.87575 0.70138 0.04813 0.04927 0.15129 1.17440 0.81413 0.75209 0.49022 0.84260 0.90187 0.86195 0.17350 0.12443 0.06670 1.17439 0.81415 0.75035 0.49242 0.83835 0.87385 0.89947 0.16272 0.06134 0.14376 1.17444 0.81372 0.77562 0.32959 0.81787 0.95303 0.77246 -0.03595 -0.00908 0.17155 1.17437 0.81384 0.75501 0.57835 0.91139 0.94902 0.77192 0.18244 0.09254 0.20275 1.17427 0.81430 0.74739 0.67732 0.86311 0.97117 0.83722 0.14573 0.18165 0.13720 0.51485 0.20671 0.51420 0.25769 0.51094 0.24148 0.51492 0.25088 0.51408 0.24214 0.51286 0.24903 0.51564 0.25461 0.51285 0.24872 0.52027 0.26591 0.52006 0.26150 0.51057 0.20896 0.51610 0.23865 0.51734 0.25191 0.51853 0.26299 0.2077 -0.6117 1.9986 2.1004 -76.0774 -105.1025 -86.2005 1.7033 4.7804 -6.6937 13.0494 -15.9757 2.9263 1.7033 4.7804 -6.6937 39.3339 -30.4400 -7.4625 -6.2202 -5.9186 2.5856 -13.1146 4.6200 -5.9230 -3.9907 -1796.2613 -1282.2648 -579.1768 -18.5832 29.9096 19.1090 -25.2111 -3.0182 12.3800 -462.7036 -423.7646 -276.5261 -2.1573 -1.5201 -0.3416 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 0 192.12659999999994 AuxInfo=1/0/N:9,15,12,11,7,6,14,5,10,13,8,4,3,1,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:29O1OO1CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s4;s3s5;s6;s7s11;s2s8;s10s13;s2;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.921809 0.000000 5.469207 4.744108 0.000000 2.470862 3.873931 3.691417 0.000000 3.641812 4.296151 2.450841 1.564473 0.000000 2.830723 5.084953 4.966920 1.552554 2.570050 0.000000 3.949409 4.764389 3.248315 2.601907 1.561904 3.026474 0.000000 1.263800 2.539619 4.222373 1.544695 2.539754 2.548161 3.138128 0.000000 3.349440 4.323493 3.958619 1.564076 2.561847 2.529879 3.968060 2.498030 0.000000 4.198364 3.731947 1.271587 2.566792 1.530568 3.935616 2.501482 2.955618 3.076181 0.000000 3.504096 5.713305 5.298834 2.583334 2.895185 1.515093 2.524453 3.329041 3.883739 4.357502 0.000000 3.963253 5.592341 4.668544 2.942541 2.558614 2.533995 1.513384 3.552445 4.394442 3.858999 1.356064 0.000000 2.421647 1.381532 3.653129 2.590876 2.924012 3.922267 3.547405 1.512749 3.188027 2.505642 4.572724 4.438192 0.000000 3.652566 2.351790 2.392721 2.923739 2.555464 4.404638 3.296501 2.518241 3.386995 1.469874 4.945046 4.546974 1.382792 0.000000 2.789464 1.484442 6.112291 4.504563 5.304976 5.434328 5.740154 3.023099 4.868058 5.017867 6.143232 6.270326 2.520312 3.739135 0.000000 4.539181 5.312571 2.588633 2.177766 1.106369 2.826804 2.174892 3.483633 2.731014 2.147655 3.151485 2.915630 3.934043 3.433454 6.305794 0.000000 3.809776 5.946565 5.247696 2.178793 3.015574 1.109650 3.680495 3.452229 2.560711 4.388066 2.152459 3.189452 4.737851 5.060204 6.315264 2.862264 0.000000 2.398197 5.057574 5.828394 2.172855 3.490711 1.107470 3.897164 2.604157 2.913043 4.703330 2.151410 3.302342 4.106993 4.884164 5.095928 3.874192 1.773237 0.000000 3.702928 4.119198 3.468662 3.015329 2.207326 3.621967 1.110589 2.983722 4.425467 2.629992 3.154507 2.156097 3.101340 2.955199 5.122163 3.083579 4.461644 4.283271 0.000000 5.042992 5.571561 3.107263 3.525381 2.176539 3.942745 1.106663 4.170093 4.717363 2.796653 3.328980 2.164719 4.375734 3.825721 6.671586 2.396853 4.413087 4.897118 1.767078 0.000000 3.242033 4.567728 5.031758 2.208885 3.528382 2.734068 4.793443 2.773867 1.105267 4.092381 4.229766 4.987740 3.650259 4.163324 4.774828 3.740163 2.722725 2.699050 5.182774 5.641433 0.000000 3.737357 3.895614 3.536019 2.233358 2.852500 3.514835 4.337460 2.743713 1.103340 2.773277 4.763549 5.062961 2.877162 2.862769 4.594869 3.113819 3.637862 3.879691 4.638727 4.998697 1.791830 0.000000 4.315716 5.352118 4.040769 2.190529 2.771114 2.782097 4.201309 3.464002 1.105013 3.422368 4.038360 4.559399 4.147757 4.099034 5.966818 2.477470 2.383672 3.367519 4.879275 4.771380 1.789454 1.786445 0.000000 4.133111 6.598883 6.378560 3.566692 3.984648 2.232209 3.517895 4.216298 4.745275 5.455471 1.098226 2.126815 5.542201 6.011317 6.866963 4.146275 2.630226 2.506154 4.090933 4.222594 4.922586 5.701033 4.840336 0.000000 4.815409 6.399644 5.418260 4.036444 3.545441 3.526142 2.236421 4.526800 5.491203 4.728407 2.128718 1.098232 5.333713 5.409276 7.060743 3.827485 4.117397 4.194452 2.669624 2.509976 6.069342 6.148635 5.617347 2.449260 0.000000 4.554534 2.557212 2.645232 4.008249 3.541242 5.499550 4.176107 3.513679 4.313013 2.203227 6.007356 5.513810 2.145797 1.095481 4.022055 4.326219 6.133759 5.958341 3.720156 4.535845 5.062247 3.606251 4.988562 7.073653 6.301048 0.000000 3.885059 2.043670 6.744134 5.531309 6.230526 6.523342 6.656413 4.074761 5.799848 5.754837 7.217581 7.275409 3.337715 4.365124 1.100398 7.232553 7.389778 6.191580 5.961728 7.526407 5.709493 5.392408 6.891069 7.947872 8.031459 4.390410 0.000000 2.477791 2.137377 6.549095 4.606999 5.438920 5.283757 5.614900 3.070254 5.243217 5.383587 5.794543 5.935709 2.926840 4.225680 1.099590 6.477125 6.258184 4.851529 4.938361 6.593333 5.120538 5.175603 6.324532 6.402834 6.620289 4.635374 1.817179 0.000000 2.675597 2.145255 6.292106 4.297042 5.339964 5.158373 5.996592 2.970363 4.374500 5.178848 6.093033 6.431392 2.796341 4.036186 1.102976 6.238069 5.920008 4.711759 5.560475 6.974114 4.075765 4.141642 5.474258 6.779756 7.313072 4.440223 1.810605 1.798289 0.000000 0.7975997 0.5737373 0.4355552 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= 175 175 175 176 176 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6647 LenP2D= 22919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.66D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.078718415102 -690.176195841963 -0.097477426862 -690.265186911890 -0.088991069927 -689.747280858447 0.517906053443 -690.349289887882 -0.602009029435 -690.391254331433 -0.041964443551 -690.391612959532 -0.000358628098 -690.391637350386 -0.000024390855 -690.391653625611 -0.000016275225 -690.391656687444 -0.000003061833 -690.391777067635 -0.000120380191 -690.391777639588 -0.000000571953 -690.391777494196 0.000000145392 -690.391777696269 -0.000000202073 -690.391777710523 -0.000000014253 -690.391777711211 -0.000000000688 -690.391777711352 -0.000000000141 -690.391777711358 -0.000000000006 -690.391777711347 0.000000000012 -690.391777711 19 6.879904465241e+02 -3.689362717392e+03 1.271891907441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 498073600 MDV= 371051459 LenX= 371051459 LenY= 371019334 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.17307209e-02 -2.40655582e-01 7.86314310e-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 8 8 8 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 0.002665262 -0.044596436 -0.007621679 -0.009497178 0.005970767 -0.025560958 -0.003317474 0.053136282 0.009874649 -0.008448720 -0.005739119 0.000526801 0.002451206 -0.000912388 0.004632078 0.001900006 -0.001534452 -0.001291224 -0.002294169 0.002910943 -0.005626414 -0.009333782 0.019582258 0.007008483 0.005743868 0.001151049 0.002304899 0.004563592 -0.034314954 -0.007827271 -0.000956619 -0.008178795 0.003519028 -0.002613968 0.005322473 -0.005088049 -0.008166297 -0.013490281 -0.000140637 -0.007167405 0.022269785 -0.000332924 0.028060721 -0.013290356 0.015352803 -0.003327771 0.002024063 0.002358585 -0.000515990 0.002457736 0.009036259 0.005284126 -0.004544863 0.001687736 0.006944397 0.001767266 -0.005582285 -0.000912850 0.006791471 -0.000858082 -0.000166250 -0.005847107 0.001300062 0.005270959 0.005137659 0.000604192 -0.005168231 0.002567641 0.001864508 -0.004359005 -0.006939213 -0.000177042 -0.003929882 0.002144632 -0.007191044 0.005359572 0.006070401 -0.001561637 0.002747911 -0.002328484 -0.003765138 -0.002669340 -0.004547155 0.006962238 0.001853312 0.006959175 0.005592065 0.053136282 0.011099476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.414194633250 -690.414244968994 -0.000050335743 -690.414242726916 0.000002242078 -690.414245564830 -0.000002837914 -690.414245577434 -0.000000012604 -690.414245691276 -0.000000113842 -690.414245696441 -0.000000005165 -690.414245696445 -0.000000000004 -690.414245696530 -0.000000000085 -690.414245696545 -0.000000000015 -690.414245697 10 6.870523234434e+02 -3.662381213605e+03 1.259102348359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 498073600 MDV= 371051459 LenX= 371051459 LenY= 371019334 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= 15931 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 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 -18.820116 -18.783530 -18.751697 -10.014542 -10.001243 -9.988687 -9.959562 -9.942672 -9.925197 -9.922664 -9.910966 -9.906083 -9.905983 -9.903468 -9.902911 -0.999347 -0.972187 -0.943555 -0.794235 -0.746926 -0.712799 -0.693546 -0.655659 -0.630405 -0.620640 -0.580680 -0.554156 -0.530081 -0.481594 -0.472225 -0.461016 -0.441375 -0.430456 -0.426015 -0.408640 -0.406170 -0.395146 -0.380329 -0.378521 -0.372361 -0.360187 -0.353371 -0.347127 -0.342333 -0.339541 -0.338775 -0.322147 -0.313942 -0.306267 -0.290963 -0.281352 -0.227789 -0.222168 -0.214466 -0.200100 -0.131510 -0.056591 -0.017908 0.018605 0.027346 0.075745 0.089643 0.090292 0.108583 0.109766 0.112486 0.123114 0.131805 0.136807 0.140785 0.147914 0.153768 0.159626 0.162173 0.166829 0.172954 0.178350 0.181062 0.188000 0.195964 0.199595 0.202341 0.228031 0.236071 0.241531 0.249924 0.256777 0.277908 0.282391 0.288400 0.298090 0.308589 0.313878 0.322300 0.330646 0.336508 0.347124 0.357683 0.360839 0.375186 0.379231 0.387631 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2.926658 2.896785 2.710056 2.643003 2.739974 2.849801 2.713991 2.798784 2.671580 2.769884 2.932939 2.869720 2.817549 2.896101 2.767325 2.873042 2.887096 3.090851 5.148110 5.210085 5.398600 57.414438 57.399891 57.390786 57.400904 57.399330 57.406290 57.407223 57.403040 57.399367 57.395438 57.387734 57.381381 105.843678 105.841448 105.840603 6.870523234434D+02 PT3082.500S Mon Jan 8 02:25:31 2018 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 O O O 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 -0.139123 -0.233261 -0.168418 0.216513 -0.275060 -0.503880 -0.491920 0.045213 -0.774549 0.135804 -0.201901 -0.210776 0.236758 -0.431632 -0.549381 0.278446 0.228105 0.247587 0.234200 0.243781 0.238104 0.229753 0.238432 0.213818 0.218439 0.280470 0.245247 0.230758 0.218473 0.00000 -9.98869 -9.95956 -9.94267 -9.92520 -9.92266 -9.91097 -9.90608 -9.90598 -9.90347 -9.90291 -0.99935 -0.97219 -0.94356 -0.79423 -0.74693 -0.71280 -0.69355 -0.65566 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1.04486 1.06185 1.08442 1.09920 1.11122 1.12904 1.14476 1.14903 1.17862 1.19053 1.21668 1.23160 1.28368 1.31256 1.33857 1.36899 1.50881 1.69175 1.72382 1.76412 22.31393 22.45071 22.50459 22.52577 22.54935 22.61323 22.62241 22.63718 22.66307 22.67297 22.69574 22.72667 41.52211 41.53859 41.56999 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 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 -18.82012 -18.78353 -18.75170 -10.01454 -10.00124 -9.98869 -9.95956 -9.94267 -9.92520 -9.92266 -9.91097 -9.90608 -9.90598 -9.90347 -9.90291 -0.99935 -0.97219 -0.94356 -0.79423 -0.74693 -0.71280 -0.69355 -0.65566 -0.63041 -0.62064 -0.58068 -0.55416 -0.53008 -0.48159 -0.47222 -0.46102 -0.44137 -0.43046 -0.42601 -0.40864 -0.40617 -0.39515 -0.38033 -0.37852 -0.37236 -0.36019 -0.35337 -0.34713 -0.34233 -0.33954 -0.33877 -0.32215 -0.31394 -0.30627 -0.29096 -0.28135 -0.22779 -0.22217 -0.21447 -0.20010 -0.13151 -0.05659 -0.01791 0.01861 0.02735 0.07575 0.08964 0.09029 0.10858 0.10977 0.11249 0.12311 0.13180 0.13681 0.14078 0.14791 0.15377 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13255 0.85911 0.97725 0.87417 1.28140 1.07509 1.00658 0.40934 0.22810 0.35517 1.13231 0.85939 0.94420 0.90042 1.06427 1.11198 1.25534 0.25771 0.28115 0.44994 1.13256 0.85912 0.97824 0.86664 1.32739 1.06523 0.96478 0.43591 0.22350 0.35656 1.17436 0.81390 0.72016 0.55683 0.85050 0.87502 0.85425 0.02751 -0.02714 -0.04701 1.17431 0.81397 0.71929 0.65877 0.89251 0.85981 0.87751 0.15919 0.02738 0.09243 1.17424 0.81415 0.72131 0.68713 0.87903 0.90601 0.89749 0.11800 0.16245 0.14211 1.17426 0.81415 0.72270 0.67181 0.90659 0.90697 0.86029 0.15906 0.15529 0.11305 1.17465 0.81361 0.79034 0.39822 0.88683 0.85367 0.71159 0.09041 0.05714 0.15829 1.17425 0.81423 0.72269 0.73691 0.93126 0.93074 0.84271 0.24392 0.22194 0.13272 1.17461 0.81381 0.78875 0.35430 0.91197 0.86895 0.68982 0.03543 0.03694 0.17208 1.17445 0.81417 0.75203 0.50741 0.82689 0.89402 0.86272 0.18055 0.12515 0.05384 1.17444 0.81417 0.75080 0.51120 0.82570 0.86119 0.89954 0.17171 0.05915 0.13293 1.17452 0.81383 0.77859 0.34535 0.77209 0.95332 0.78424 -0.01391 -0.04299 0.19336 1.17436 0.81395 0.74969 0.59360 0.92032 0.91961 0.78110 0.15250 0.09293 0.22483 1.17439 0.81429 0.75367 0.68589 0.91460 0.73126 0.97609 0.17187 0.07964 0.19916 0.51126 0.21788 0.51002 0.26648 0.50603 0.24710 0.50950 0.26236 0.51049 0.24733 0.50988 0.26119 0.51106 0.25093 0.50926 0.25658 0.51508 0.27935 0.51490 0.27254 0.50487 0.21784 0.51325 0.25205 0.50948 0.23030 0.51189 0.25907 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 O O O 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 -0.198762 -0.256718 -0.209924 0.201621 -0.275172 -0.501935 -0.484172 0.065256 -0.751368 0.153334 -0.191228 -0.200829 0.241605 -0.422873 -0.500850 0.270851 0.223502 0.246872 0.228147 0.242181 0.228929 0.238014 0.234161 0.205569 0.212562 0.277288 0.234691 0.260215 0.229033 0.00000 2.82658295e-01 -1.23333411e+00 3.29129622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7184 -3.1348 0.8366 3.3231 -78.8397 -105.3352 -83.9551 -1.4018 1.2662 -3.2999 10.5369 -15.9586 5.4216 -1.4018 1.2662 -3.2999 28.0440 -74.4921 -27.7381 7.5734 -29.7472 -12.9664 -8.9573 -6.8377 -16.3387 2.9472 -1790.6047 -1464.8677 -600.6026 -46.6122 3.8754 68.7785 -29.3626 0.7350 0.2957 -462.2601 -401.9402 -299.3622 8.9513 -3.7050 -1.2639 0 -690.4142457 7.697E-9 5.537E-5 7.8339594,-11.8648042,4.0308448,-1.0421953,0.9413884,-2.4533771 C01 [X(C12H14O3)] 0.2826583 -1.2333341 0.3291296 @ 0.000020389 -0.000195720 -0.000054841 -0.000083072 -0.000024109 -0.000072793 0.000028671 -0.000027145 -0.000015930 -0.000044741 0.000032557 0.000059825 -0.000043552 -0.000130369 -0.000091534 -0.000006728 0.000008414 -0.000030011 0.000002283 0.000024064 0.000067953 -0.000032985 0.000194749 0.000028707 0.000031470 -0.000006412 -0.000020386 0.000026043 0.000122740 0.000050779 0.000012110 -0.000000602 -0.000038711 -0.000005603 -0.000021863 0.000038481 0.000220186 -0.000071893 0.000057052 -0.000075714 -0.000043511 -0.000012551 -0.000013178 0.000030919 -0.000122989 -0.000017921 0.000000840 0.000026092 -0.000015799 0.000028089 0.000032923 0.000008514 -0.000007678 -0.000004400 0.000030785 0.000005245 -0.000021837 -0.000005226 0.000026046 -0.000022938 -0.000002780 -0.000030886 0.000007176 -0.000012530 -0.000006353 0.000014710 -0.000035392 0.000004903 0.000011628 0.000005841 -0.000014301 -0.000018876 -0.000012303 0.000010458 -0.000018019 0.000046283 0.000018174 0.000010240 -0.000004532 0.000045903 0.000051640 0.000021877 0.000032683 0.000017366 -0.000042393 -0.000004943 0.000071242 192.12659999999994 AuxInfo=1/0/N:9,15,12,11,7,6,14,5,10,13,8,4,3,1,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:29O1OO1CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s4;s3s5;s6;s7s11;s2s8;s10s13;s2;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000227266 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:9,15,12,11,7,6,14,5,10,13,8,4,3,1,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:29O1OO1CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s4;s3s5;s6;s7s11;s2s8;s10s13;s2;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19666.inp" -scrdir="/scratch/" chk=000227266-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 000227266 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 16 16 16 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 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 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 (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| 0.000266 0.000085 0.026737 0.009392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.951744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.8122492505 178 416 178 55 55 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 29 29 29 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 0 192.12659999999994 AuxInfo=1/0/N:9,15,12,11,7,6,14,5,10,13,8,4,3,1,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:29O1OO1CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s4;s3s5;s6;s7s11;s2s8;s10s13;s2;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.921810 0.000000 5.469207 4.744108 0.000000 2.470862 3.873932 3.691418 0.000000 3.641813 4.296152 2.450842 1.564473 0.000000 2.830723 5.084954 4.966921 1.552554 2.570050 0.000000 3.949410 4.764390 3.248315 2.601907 1.561904 3.026475 0.000000 1.263800 2.539620 4.222374 1.544695 2.539755 2.548161 3.138128 0.000000 3.349440 4.323493 3.958620 1.564076 2.561846 2.529878 3.968060 2.498029 0.000000 4.198364 3.731947 1.271588 2.566792 1.530568 3.935616 2.501483 2.955619 3.076181 0.000000 3.504096 5.713305 5.298834 2.583333 2.895186 1.515094 2.524453 3.329040 3.883739 4.357502 0.000000 3.963253 5.592341 4.668544 2.942541 2.558614 2.533995 1.513384 3.552445 4.394441 3.858999 1.356064 0.000000 2.421648 1.381532 3.653128 2.590876 2.924012 3.922267 3.547405 1.512749 3.188027 2.505642 4.572724 4.438192 0.000000 3.652566 2.351790 2.392720 2.923739 2.555464 4.404639 3.296501 2.518242 3.386995 1.469873 4.945046 4.546974 1.382792 0.000000 2.789464 1.484442 6.112291 4.504564 5.304976 5.434328 5.740154 3.023100 4.868058 5.017867 6.143232 6.270326 2.520313 3.739135 0.000000 4.539181 5.312571 2.588634 2.177766 1.106368 2.826804 2.174892 3.483633 2.731013 2.147656 3.151485 2.915630 3.934043 3.433454 6.305794 0.000000 3.809776 5.946565 5.247696 2.178792 3.015574 1.109649 3.680494 3.452229 2.560710 4.388066 2.152459 3.189451 4.737850 5.060204 6.315264 2.862263 0.000000 2.398197 5.057575 5.828394 2.172855 3.490712 1.107470 3.897164 2.604157 2.913043 4.703330 2.151410 3.302342 4.106993 4.884164 5.095928 3.874192 1.773237 0.000000 3.702928 4.119198 3.468662 3.015329 2.207327 3.621967 1.110589 2.983722 4.425467 2.629992 3.154507 2.156096 3.101340 2.955199 5.122163 3.083580 4.461644 4.283271 0.000000 5.042993 5.571562 3.107263 3.525382 2.176540 3.942746 1.106664 4.170094 4.717363 2.796654 3.328981 2.164719 4.375734 3.825721 6.671587 2.396853 4.413087 4.897119 1.767079 0.000000 3.242034 4.567728 5.031759 2.208885 3.528382 2.734067 4.793444 2.773867 1.105267 4.092381 4.229766 4.987739 3.650259 4.163324 4.774829 3.740163 2.722725 2.699050 5.182775 5.641433 0.000000 3.737357 3.895614 3.536020 2.233358 2.852500 3.514835 4.337460 2.743713 1.103340 2.773277 4.763548 5.062961 2.877161 2.862769 4.594870 3.113819 3.637861 3.879691 4.638728 4.998698 1.791829 0.000000 4.315716 5.352118 4.040770 2.190528 2.771114 2.782097 4.201309 3.464001 1.105013 3.422368 4.038360 4.559398 4.147756 4.099034 5.966818 2.477470 2.383672 3.367519 4.879275 4.771380 1.789454 1.786445 0.000000 4.133111 6.598884 6.378561 3.566692 3.984648 2.232209 3.517895 4.216298 4.745274 5.455472 1.098226 2.126816 5.542202 6.011317 6.866964 4.146275 2.630226 2.506154 4.090933 4.222594 4.922586 5.701033 4.840336 0.000000 4.815410 6.399645 5.418260 4.036444 3.545441 3.526142 2.236421 4.526800 5.491203 4.728407 2.128718 1.098233 5.333713 5.409276 7.060743 3.827485 4.117397 4.194452 2.669624 2.509976 6.069342 6.148635 5.617346 2.449260 0.000000 4.554534 2.557212 2.645232 4.008249 3.541242 5.499551 4.176108 3.513680 4.313014 2.203227 6.007356 5.513810 2.145798 1.095482 4.022055 4.326219 6.133759 5.958341 3.720157 4.535846 5.062247 3.606252 4.988562 7.073654 6.301049 0.000000 3.885059 2.043669 6.744133 5.531309 6.230526 6.523342 6.656413 4.074761 5.799848 5.754836 7.217581 7.275408 3.337715 4.365124 1.100398 7.232553 7.389778 6.191580 5.961728 7.526407 5.709494 5.392409 6.891069 7.947872 8.031459 4.390410 0.000000 2.477791 2.137377 6.549096 4.606999 5.438921 5.283757 5.614900 3.070254 5.243217 5.383587 5.794542 5.935708 2.926841 4.225680 1.099590 6.477125 6.258183 4.851529 4.938361 6.593334 5.120538 5.175603 6.324532 6.402833 6.620289 4.635375 1.817179 0.000000 2.675597 2.145255 6.292106 4.297042 5.339964 5.158373 5.996592 2.970363 4.374500 5.178848 6.093032 6.431392 2.796341 4.036186 1.102977 6.238068 5.920008 4.711759 5.560475 6.974115 4.075765 4.141642 5.474258 6.779755 7.313072 4.440223 1.810606 1.798289 0.000000 C12H14O3 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 0 192.12659999999994 AuxInfo=1/0/N:9,15,12,11,7,6,14,5,10,13,8,4,3,1,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:29O1OO1CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s4;s3s5;s6;s7s11;s2s8;s10s13;s2;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7975996 0.5737373 0.4355551 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= 7021 NPrTT= 35868 LenC2= 6647 LenP2D= 22919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.66D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.100848977712 -690.100453106794 0.000395870918 -689.241973126886 0.858479979908 -690.248920080833 -1.006946953947 -690.229767112199 0.019152968633 -690.350820553262 -0.121053441063 -690.411749467412 -0.060928914150 -690.413250789807 -0.001501322396 -690.414114648244 -0.000863858437 -690.414197784919 -0.000083136675 -690.414237684203 -0.000039899283 -690.414256253499 -0.000018569297 -690.414258944419 -0.000002690920 -690.414182401312 0.000076543107 -690.414182580860 -0.000000179547 -690.414182576026 0.000000004833 -690.414182813317 -0.000000237291 -690.414182863386 -0.000000050069 -690.414182864656 -0.000000001270 -690.414182865103 -0.000000000447 -690.414182865200 -0.000000000096 -690.414182865173 0.000000000027 -690.414182865 22 6.870526938176e+02 -3.662381502192e+03 1.259102376259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 3.94D+02 8.41D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.08D+02 2.07D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 3.64D-01 5.74D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.99D-04 1.24D-03. 53 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.95D-08 1.45D-05. 6 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 3.54D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 1.15D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.320 -13.429 153.916 -1.398 -3.331 106.426 252.974 -89.304 400.402 -16.319 -1.181 182.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1747.800S Mon Jan 8 02:33:11 2018 -18.82013 -18.78353 -18.75169 -10.01453 -10.00126 -9.98869 -9.95957 -9.94266 -9.92520 -9.92264 -9.91096 -9.90607 -9.90598 -9.90346 -9.90290 -0.99935 -0.97219 -0.94355 -0.79422 -0.74693 -0.71280 -0.69354 -0.65566 -0.63041 -0.62064 -0.58068 -0.55415 -0.53008 -0.48160 -0.47222 -0.46101 -0.44137 -0.43046 -0.42602 -0.40864 -0.40617 -0.39514 -0.38033 -0.37852 -0.37236 -0.36018 -0.35337 -0.34713 -0.34233 -0.33954 -0.33877 -0.32215 -0.31394 -0.30627 -0.29096 -0.28135 -0.22779 -0.22217 -0.21447 -0.20010 -0.13151 -0.05659 -0.01791 0.01860 0.02734 0.07575 0.08965 0.09030 0.10860 0.10977 0.11249 0.12311 0.13181 0.13681 0.14079 0.14792 0.15377 0.15962 0.16217 0.16683 0.17296 0.17835 0.18107 0.18800 0.19597 0.19959 0.20235 0.22803 0.23607 0.24153 0.24993 0.25678 0.27791 0.28239 0.28842 0.29808 0.30860 0.31389 0.32230 0.33065 0.33651 0.34715 0.35769 0.36084 0.37518 0.37924 0.38765 0.39251 0.39909 0.41450 0.43016 0.43685 0.45040 0.45442 0.45643 0.46201 0.48327 0.49501 0.51038 0.52334 0.53331 0.54877 0.57255 0.58863 0.59306 0.60061 0.64359 0.67090 0.67909 0.70229 0.73627 0.76658 0.79028 0.79917 0.81582 0.82624 0.83758 0.84298 0.86389 0.87289 0.91227 0.91793 0.92827 0.95998 0.97684 0.99690 1.02146 1.03895 1.04486 1.06184 1.08441 1.09920 1.11122 1.12905 1.14477 1.14903 1.17862 1.19055 1.21669 1.23159 1.28371 1.31254 1.33857 1.36899 1.50881 1.69175 1.72382 1.76412 22.31393 22.45072 22.50459 22.52577 22.54936 22.61324 22.62241 22.63718 22.66308 22.67298 22.69574 22.72668 41.52211 41.53859 41.56999 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 O O O 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 -0.198722 -0.256688 -0.209919 0.201723 -0.274749 -0.501999 -0.484213 0.065003 -0.751337 0.153302 -0.191186 -0.200925 0.241497 -0.422852 -0.500859 0.270795 0.223519 0.246856 0.228112 0.242134 0.228927 0.238018 0.234168 0.205575 0.212577 0.277292 0.234686 0.260225 0.229043 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 O O O C C C C C C C C C C C C -0.198722 -0.256688 -0.209919 0.201723 -0.003954 -0.031624 -0.013967 0.065003 -0.050224 0.153302 0.014389 0.011651 0.241497 -0.145560 0.223095 0.00000 4.20275098e-01 -1.19556462e+00 3.21813020e-01 1.44320340e+02 -1.34285498e+01 1.53916307e+02 -1.39817903e+00 -3.33143973e+00 1.06426159e+02 -16.9456 -11.4158 -0.0010 -0.0008 -0.0007 5.0734 43.8973 72.1225 77.7089 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7771 72.1167 77.6801 102.4800 139.6370 176.7354 195.0884 216.9196 229.2482 239.4878 270.7158 312.4815 360.2245 369.2340 375.6881 398.1498 420.2136 447.3632 469.8571 491.4124 556.6498 601.4041 666.4026 687.3504 727.9376 763.4005 779.5614 793.3212 874.6179 887.8472 895.7147 933.4099 942.6426 958.5345 970.4199 983.5197 1010.3616 1019.3387 1051.6517 1085.1265 1103.1741 1122.4511 1143.6779 1172.9304 1187.2047 1200.3814 1205.2340 1251.2532 1272.7828 1287.3574 1303.9915 1326.4805 1333.5500 1340.9083 1374.8252 1388.9517 1436.6546 1444.9998 1454.1388 1458.6782 1461.9606 1472.1636 1481.8764 1562.0815 1580.9270 1587.7342 1687.3224 2960.5437 2967.8354 2984.0272 3008.3967 3017.7316 3021.5391 3034.1284 3080.2697 3093.3517 3101.1462 3120.1836 3132.2978 3142.9257 3159.6621 4.7979 3.5825 4.4086 3.0582 3.3056 1.3971 2.7980 2.3709 1.6700 1.7612 4.3726 3.3978 3.7707 3.3286 3.0593 4.3901 5.1481 4.9827 7.3949 5.0299 4.5410 2.6321 1.5408 3.8161 4.2769 4.1535 5.2342 2.8418 4.0253 1.5590 2.6281 2.3466 2.7729 1.7587 1.4168 1.6545 3.3746 1.8896 3.4715 2.7968 1.2396 1.7423 1.4243 1.8093 1.2140 1.6303 1.5711 1.6835 1.4043 5.1263 1.8967 1.4957 1.5996 1.7790 1.6215 1.2108 1.1896 1.0902 1.0551 1.0546 1.0828 1.0561 1.0589 10.6193 9.6929 7.4224 6.5279 1.0651 1.0629 1.0350 1.0294 1.0881 1.0957 1.0910 1.1001 1.0997 1.0839 1.1036 1.0997 1.1065 1.0917 0.0054 0.0110 0.0157 0.0189 0.0380 0.0257 0.0627 0.0657 0.0517 0.0595 0.1888 0.1955 0.2883 0.2674 0.2544 0.4100 0.5356 0.5875 0.9619 0.7157 0.8290 0.5609 0.4032 1.0622 1.3353 1.4261 1.8741 1.0538 1.8142 0.7241 1.2423 1.2046 1.4517 0.9520 0.7861 0.9429 2.0297 1.1568 2.2621 1.9403 0.8888 1.2933 1.0977 1.4666 1.0081 1.3841 1.3446 1.5529 1.3404 5.0055 1.9002 1.5506 1.6760 1.8846 1.8057 1.3762 1.4466 1.3412 1.3145 1.3221 1.3635 1.3486 1.3700 15.2671 14.2733 11.0242 10.9502 5.5003 5.5157 5.4302 5.4890 5.8384 5.8938 5.9177 6.1496 6.1999 6.1417 6.3303 6.3570 6.4397 6.4214 5.2175 2.6617 0.7434 1.4777 6.7496 1.1969 1.1151 1.9398 0.4275 0.4456 1.4084 0.9433 8.3709 1.7684 4.4373 4.0457 0.3044 15.7227 1.0069 1.8507 6.6215 7.4291 42.9435 7.1587 7.1924 4.6547 3.1186 8.5713 21.4427 27.0284 1.1574 2.0579 2.1820 17.2793 2.2354 7.6223 64.3138 37.0967 12.7171 4.7811 0.1101 11.8222 2.7713 24.5703 31.6369 132.1602 86.2129 0.8877 1.4685 29.1126 65.3635 18.2131 8.5963 14.6166 0.5012 14.7356 13.9730 17.2366 37.1073 17.6867 10.8558 7.0925 8.0906 54.0194 322.2758 140.6045 7.2191 19.9755 28.1960 25.1095 48.1843 5.8227 3.1382 24.7428 15.5125 22.1765 6.0281 29.7447 54.2792 16.6032 2.0373 8 8 8 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 0.05 -0.03 0.29 -0.06 -0.01 -0.10 0.01 0.01 0.11 -0.04 0.03 0.03 -0.01 0.02 -0.01 -0.04 0.03 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