Gaussian 09 GINC-KIMIK2131 CBGUSER 000030502 EM64L-G09RevD.01 1-May-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 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,15,16,13,14,10,11,9,12,7,6,4,5,8,17,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s2s3s5;s15s16;s1;s7;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29372.inp" -scrdir="/scratch/" chk=000030502.chk nprocshared=8 mem=31GB #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 000030502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 12 12 12 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 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 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 19 19 19 8 19 17 33 17 7 8 9 6 7 17 10 11 20 12 13 21 15 22 16 23 14 24 14 25 26 18 27 18 28 29 30 31 32 1.3637 1.4256 1.3547 0.981 1.2214 1.4398 1.4038 1.4032 1.4545 1.3626 1.5047 1.395 1.3948 1.0879 1.3949 1.3949 1.088 1.3949 1.0867 1.3949 1.0869 1.3948 1.0844 1.3947 1.086 1.0862 1.3947 1.0862 1.3948 1.0861 1.0861 1.0953 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 17 7 7 8 6 6 7 5 5 10 4 4 5 1 1 4 4 4 13 6 6 15 6 6 16 8 8 14 9 9 14 12 12 13 10 10 18 11 11 18 2 2 3 15 15 16 1 1 1 30 30 31 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 33 8 9 9 7 17 17 10 11 11 5 20 20 4 12 12 13 21 21 15 22 22 16 23 23 14 24 24 14 25 25 13 26 26 18 27 27 18 28 28 3 5 5 16 29 29 30 31 32 31 32 32 116.9804 111.9512 121.6466 119.5589 118.7944 123.5969 121.8363 114.5596 119.9925 120.0151 119.9924 126.715 113.0185 120.2404 120.6086 118.8029 120.5884 120.6091 120.5145 118.8763 120.0029 122.2283 117.7549 120.0005 121.6606 118.3372 120.003 124.3165 115.6804 120.0028 120.0039 119.9934 120.0022 120.0718 119.926 119.999 120.029 119.9713 120.001 120.0259 119.973 123.5756 110.0233 126.4 120.0042 119.9965 119.9992 111.7144 111.689 107.0359 112.5299 106.7329 106.7238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 8 8 8 33 33 8 8 9 9 7 7 9 9 7 7 8 8 7 7 17 17 6 6 17 17 6 6 7 7 5 5 11 11 5 5 10 10 1 1 4 4 4 4 21 21 6 6 22 22 6 6 23 23 8 8 24 24 9 9 25 25 10 10 27 27 11 11 28 28 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 8 8 19 19 19 17 17 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 4 12 30 31 32 3 5 5 20 5 20 1 12 1 12 13 21 13 21 10 11 10 11 4 20 4 20 2 3 2 3 15 22 15 22 16 23 16 23 14 24 14 24 14 25 14 25 18 27 18 27 18 28 18 28 13 26 13 26 12 26 12 26 16 29 16 29 15 29 15 29 -179.996 0.0015 63.5034 -63.5275 -179.9997 0.0639 179.6967 -88.1126 90.0151 91.8915 -89.9809 -0.0018 -179.9991 179.9942 -0.0031 179.9942 0.0205 -0.0018 -179.9756 30.0037 -149.9923 -148.9718 31.0322 -179.997 1.9978 -0.9539 -178.9591 90.3725 -90.0076 -88.6893 90.9307 -179.9821 1.408 0.0139 -178.596 179.9902 0.4544 -0.0058 -179.5416 -179.9917 0.0143 0.0057 -179.9883 0.0042 179.9948 179.9784 -0.031 -0.0163 -179.6971 178.6549 -1.0259 0.0 -179.9121 179.5512 -0.3609 -0.0033 -179.9933 179.9912 0.0012 -0.0016 179.9884 -179.9922 -0.0022 0.0105 -179.9401 179.6915 -0.2591 -0.0023 179.9483 179.9098 -0.1396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 9050 LenP2D= 29555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.39D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00436 0.00480 0.00775 0.01746 0.01805 0.01912 0.01941 0.02006 0.02111 0.02125 0.02134 0.02145 0.02152 0.02156 0.02157 0.02159 0.02160 0.02163 0.02169 0.02173 0.02180 0.02199 0.02295 0.02386 0.02608 0.02754 0.05567 0.09823 0.10725 0.13639 0.14245 0.15327 0.15658 0.15883 0.15993 0.15999 0.16004 0.16011 0.16020 0.16049 0.16063 0.16191 0.16519 0.18343 0.21591 0.21878 0.21989 0.22171 0.22624 0.23168 0.23347 0.24311 0.24379 0.25047 0.26723 0.27423 0.31457 0.33687 0.34023 0.34197 0.34292 0.34379 0.35083 0.35176 0.35215 0.35257 0.35260 0.35274 0.35277 0.35311 0.36078 0.36387 0.38278 0.39456 0.40884 0.42260 0.42875 0.43219 0.43683 0.45536 0.46063 0.46310 0.46440 0.46632 0.47188 0.47871 0.49200 0.50152 0.51243 0.56170 0.58866 0.87435 RFO step: Lambda=-2.83326461D-09. 1 2 3 0.00653820 0.00003209 0.00000000 0.00002562 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.65162 2.76828 2.66324 1.88408 2.36679 2.77330 2.71142 2.68578 2.81378 2.60256 2.83825 2.69087 2.68985 2.07356 2.67237 2.66227 2.06884 2.66494 2.07050 2.66390 2.07124 2.66956 2.06676 2.67046 2.06852 2.07044 2.67317 2.07086 2.67303 2.07066 2.07042 2.09258 2.09160 2.07817 2.06031 1.89511 2.07406 2.15685 2.05057 2.12101 2.04030 2.11964 2.10995 2.11157 2.06148 2.25175 1.99664 2.03478 2.01197 2.15633 2.11483 2.12428 2.07499 2.08322 2.11045 2.08526 2.08698 2.11115 2.08913 2.08272 2.08785 2.10862 2.08671 2.08834 2.09536 2.09941 2.10008 2.08499 2.09806 2.09987 2.08854 2.09465 2.09989 2.08922 2.09407 2.11316 1.94949 2.22004 2.08335 2.10001 2.09979 1.94414 1.93922 1.83310 1.91499 1.91640 1.91444 -3.13126 0.02068 1.05264 -1.08823 3.12624 0.02757 -3.08247 -2.70609 0.43976 0.49995 -2.63738 0.04292 -3.10875 3.12398 -0.02768 3.10723 0.00580 0.02929 -3.07215 0.53662 -2.58442 -2.67591 0.48624 -3.00289 0.13436 0.21286 -2.93307 0.96770 -2.13996 -2.24477 0.93076 -3.10106 0.07447 0.02056 -3.08709 3.10292 -0.01784 -0.01868 -3.13944 3.13838 0.00146 0.00771 -3.12921 -0.01080 -3.13897 3.09045 -0.03772 -0.00951 -3.13378 3.09811 -0.02616 0.00574 -3.13239 3.12657 -0.01156 0.01181 -3.14029 -3.13440 -0.00331 -0.01040 -3.14141 3.11773 -0.01328 -0.00395 -3.13527 3.12026 -0.01107 0.00582 3.13715 -3.13925 -0.00792 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00003 0.00003 -0.00003 -0.00002 -0.00005 0.00043 0.00049 -0.00041 -0.00042 -0.00040 -0.00047 -0.00079 -0.00033 0.00020 0.00027 0.00080 0.00070 0.00064 0.00015 0.00009 -0.00078 -0.00133 -0.00017 -0.00073 0.00217 0.00286 0.00217 0.00286 0.00079 0.00024 0.00076 0.00021 -0.01117 -0.01149 -0.01121 -0.01153 0.00062 0.00065 -0.00004 -0.00002 -0.00073 -0.00107 -0.00006 -0.00040 -0.00003 -0.00001 0.00004 0.00005 0.00013 0.00001 0.00069 0.00056 0.00010 0.00008 0.00007 0.00006 0.00011 0.00000 0.00045 0.00034 -0.00008 -0.00002 -0.00010 -0.00004 0.00000 -0.00006 0.00012 0.00006 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 -0.00004 0.00005 0.00006 -0.00001 0.00003 0.00003 -0.00001 0.00011 -0.00001 0.00003 0.00000 0.00009 0.00012 -0.00017 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00008 -0.00010 0.00012 -0.00003 -0.00046 0.00029 0.00017 -0.00013 0.00011 0.00002 0.00040 -0.00015 -0.00025 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00006 0.00005 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00016 0.00003 0.00013 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00006 0.00005 -0.00022 -0.00021 -0.00021 -0.00009 -0.00028 -0.00043 -0.00036 -0.00031 -0.00024 0.00011 0.00013 0.00000 0.00002 -0.00018 -0.00036 -0.00006 -0.00024 0.00163 0.00185 0.00164 0.00185 0.00012 0.00005 0.00011 0.00003 -0.00363 -0.00383 -0.00365 -0.00385 0.00014 0.00018 -0.00006 -0.00003 -0.00019 -0.00029 0.00002 -0.00008 0.00003 0.00003 0.00002 0.00001 0.00006 -0.00002 0.00024 0.00016 0.00007 0.00005 0.00004 0.00002 0.00001 0.00002 0.00011 0.00012 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00005 0.00006 0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00008 0.00022 -0.00005 0.00020 -0.00002 0.00006 -0.00001 0.00031 0.00036 -0.00047 -0.00003 -0.00005 0.00005 0.00003 -0.00008 -0.00009 0.00007 0.00002 0.00000 -0.00007 -0.00007 -0.00001 0.00006 -0.00001 0.00000 -0.00005 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00036 -0.00039 0.00044 -0.00009 -0.00138 0.00107 0.00031 -0.00036 0.00040 -0.00005 0.00141 -0.00067 -0.00074 0.00004 -0.00011 0.00008 0.00003 0.00008 -0.00009 0.00009 -0.00011 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00007 0.00002 0.00005 0.00005 -0.00005 0.00000 -0.00046 0.00006 0.00042 -0.00002 0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00049 0.00054 -0.00063 -0.00063 -0.00061 -0.00056 -0.00107 -0.00077 -0.00016 -0.00004 0.00057 0.00082 0.00077 0.00015 0.00011 -0.00096 -0.00169 -0.00023 -0.00096 0.00380 0.00470 0.00381 0.00472 0.00090 0.00029 0.00086 0.00025 -0.01480 -0.01532 -0.01486 -0.01538 0.00077 0.00083 -0.00011 -0.00005 -0.00092 -0.00136 -0.00004 -0.00048 0.00000 0.00001 0.00005 0.00006 0.00019 -0.00001 0.00093 0.00072 0.00017 0.00014 0.00011 0.00008 0.00012 0.00002 0.00056 0.00046 -0.00009 -0.00001 -0.00011 -0.00002 -0.00003 -0.00011 0.00018 0.00009 -0.00009 -0.00008 -0.00005 -0.00005 -0.00006 -0.00006 0.00004 0.00004 2.65161 2.76820 2.66345 1.88403 2.36699 2.77327 2.71148 2.68578 2.81409 2.60292 2.83777 2.69084 2.68981 2.07361 2.67240 2.66219 2.06875 2.66501 2.07052 2.66390 2.07117 2.66950 2.06676 2.67052 2.06852 2.07044 2.67312 2.07086 2.67306 2.07066 2.07043 2.09259 2.09161 2.07818 2.06036 1.89475 2.07367 2.15729 2.05048 2.11964 2.04137 2.11994 2.10959 2.11197 2.06143 2.25316 1.99597 2.03405 2.01201 2.15622 2.11491 2.12431 2.07507 2.08314 2.11054 2.08514 2.08700 2.11114 2.08916 2.08271 2.08781 2.10863 2.08673 2.08838 2.09533 2.09940 2.10007 2.08503 2.09805 2.09981 2.08856 2.09469 2.09994 2.08917 2.09407 2.11270 1.94955 2.22045 2.08333 2.10003 2.09978 1.94416 1.93923 1.83313 1.91498 1.91640 1.91440 -3.13076 0.02122 1.05201 -1.08886 3.12564 0.02701 -3.08353 -2.70686 0.43960 0.49991 -2.63681 0.04373 -3.10798 3.12414 -0.02757 3.10628 0.00411 0.02906 -3.07311 0.54042 -2.57972 -2.67210 0.49095 -3.00198 0.13465 0.21373 -2.93282 0.95291 -2.15528 -2.25962 0.91538 -3.10030 0.07530 0.02045 -3.08714 3.10200 -0.01921 -0.01872 -3.13992 3.13838 0.00147 0.00776 -3.12914 -0.01061 -3.13898 3.09138 -0.03700 -0.00934 -3.13364 3.09822 -0.02609 0.00585 -3.13237 3.12713 -0.01109 0.01171 -3.14030 -3.13451 -0.00333 -0.01043 -3.14153 3.11791 -0.01318 -0.00403 -3.13535 3.12021 -0.01111 0.00576 3.13708 -3.13920 -0.00788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.029694 0.006538 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.540732e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 19 19 19 8 19 17 33 17 7 8 9 6 7 17 10 11 20 12 13 21 15 22 16 23 14 24 14 25 26 18 27 18 28 29 30 31 32 1.4032 1.4649 1.4093 0.997 1.2525 1.4676 1.4348 1.4213 1.489 1.3772 1.5019 1.4239 1.4234 1.0973 1.4142 1.4088 1.0948 1.4102 1.0957 1.4097 1.0961 1.4127 1.0937 1.4131 1.0946 1.0956 1.4146 1.0959 1.4145 1.0957 1.0956 1.1073 1.1068 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 17 7 7 8 6 6 7 5 5 10 4 4 5 1 1 4 4 4 13 6 6 15 6 6 16 8 8 14 9 9 14 12 12 13 10 10 18 11 11 18 2 2 3 15 15 16 1 1 1 30 30 31 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 33 8 9 9 7 17 17 10 11 11 5 20 20 4 12 12 13 21 21 15 22 22 16 23 23 14 24 24 14 25 25 13 26 26 18 27 27 18 28 28 3 5 5 16 29 29 30 31 32 31 32 32 118.0471 108.582 118.835 123.5782 117.4888 121.525 116.9003 121.4461 120.8915 120.9842 118.1142 129.0159 114.3993 116.5844 115.2774 123.5488 121.1711 121.7123 118.8883 119.3599 120.9197 119.4765 119.5754 120.96 119.6982 119.3312 119.6251 120.8149 119.5594 119.6531 120.0551 120.2873 120.3258 119.4612 120.2102 120.3138 119.6643 120.0145 120.3149 119.7035 119.9813 121.0751 111.6977 127.1987 119.367 120.3214 120.3089 111.3909 111.109 105.029 109.7211 109.8018 109.6891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 19 19 8 8 8 33 33 8 8 9 9 7 7 9 9 7 7 8 8 7 7 17 17 6 6 17 17 6 6 7 7 5 5 11 11 5 5 10 10 1 1 4 4 4 4 21 21 6 6 22 22 6 6 23 23 8 8 24 24 9 9 25 25 10 10 27 27 11 11 28 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 8 8 19 19 19 17 17 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 4 12 30 31 32 3 5 5 20 5 20 1 12 1 12 13 21 13 21 10 11 10 11 4 20 4 20 2 3 2 3 15 22 15 22 16 23 16 23 14 24 14 24 14 25 14 25 18 27 18 27 18 28 18 28 13 26 13 26 12 26 12 26 16 29 16 29 15 29 15 -179.4077 1.1847 60.3118 -62.3511 179.1206 1.5795 -176.6124 -155.0478 25.1964 28.645 -151.1107 2.4589 -178.1181 178.991 -1.586 178.0314 0.3323 1.678 -176.0211 30.7463 -148.0764 -153.3181 27.8593 -172.0528 7.6985 12.1961 -168.0526 55.4453 -122.6105 -128.6156 53.3286 -177.6778 4.267 1.1778 -176.8773 177.7842 -1.0223 -1.0703 -179.8768 179.8157 0.0836 0.4418 -179.2904 -0.6189 -179.8496 177.0697 -2.1611 -0.5448 -179.5521 177.5084 -1.4989 0.3286 -179.473 179.1394 -0.6621 0.6766 -179.9252 -179.5879 -0.1896 -0.596 -179.9898 178.6329 -0.7608 -0.2261 -179.6379 178.7777 -0.634 0.3334 179.7453 -179.8656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,13,14,10,11,9,12,7,6,4,5,8,17,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s2s3s5;s15s16;s1;s7;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.799536 0.000000 3.560052 2.270982 0.000000 2.404097 3.343667 3.419877 0.000000 3.512984 2.344245 2.436704 2.505096 0.000000 4.597904 3.263812 3.387453 3.842772 1.454534 0.000000 2.854058 3.083801 3.218573 1.439814 1.362597 2.483091 0.000000 1.363666 4.237564 3.591876 1.403804 3.388386 4.703022 2.482883 0.000000 3.670307 3.463559 4.226862 1.403175 3.384300 4.684982 2.456680 2.416015 0.000000 5.369838 4.237170 4.715514 4.388516 2.467825 1.394964 2.969312 5.392681 5.075925 0.000000 5.273190 3.770814 3.456417 4.933426 2.468000 1.394842 3.683394 5.592694 5.841145 2.415950 0.000000 2.374523 5.045739 4.494112 2.430927 4.659422 6.033122 3.757609 1.394924 2.789650 6.716514 6.906037 0.000000 4.153211 4.415871 5.016189 2.430598 4.656477 6.019080 3.740356 2.789748 1.394887 6.464957 7.108736 2.415821 0.000000 3.651454 5.121597 5.131005 2.806754 5.177887 6.591904 4.246409 2.416036 2.415875 7.174110 7.571024 1.394832 1.394686 0.000000 6.572123 5.368582 5.785169 5.772519 3.746965 2.416125 4.343840 6.723193 6.461451 1.394897 2.789734 8.069499 7.852760 8.564329 0.000000 6.493427 5.008603 4.814440 6.196860 3.747021 2.415974 4.859943 6.884654 7.078367 2.789613 1.394878 8.227907 8.390661 8.899417 2.415848 0.000000 3.739156 1.354711 1.221435 2.856939 1.504750 2.586311 2.413581 3.500456 3.519914 3.797035 3.020923 4.523994 4.539126 4.964020 4.958074 4.392098 0.000000 7.060940 5.690926 5.825709 6.549174 4.244289 2.789755 5.125338 7.372850 7.342866 2.415827 2.415986 8.741213 8.715933 9.338719 1.394674 1.394848 5.197898 0.000000 1.425572 5.981866 4.468935 3.683789 4.874434 5.912475 4.278664 2.378187 4.791975 6.722572 6.432873 2.682930 4.950172 4.077070 7.864441 7.618344 4.915475 8.262688 0.000000 3.262215 4.060259 4.222885 2.117011 2.129199 2.729188 1.087946 3.033263 3.005343 2.725460 4.022898 4.282780 4.263031 4.777866 4.017776 4.989755 3.429265 4.987623 4.637270 0.000000 4.565657 3.322669 4.614862 2.168617 3.436408 4.552222 2.684451 3.409453 1.087978 4.757909 5.768563 3.877477 2.143635 3.394128 6.091513 6.909685 3.683773 7.046816 5.781485 3.120893 0.000000 5.325774 4.429326 5.143846 4.046283 2.723097 2.178001 2.741248 5.161524 4.564237 1.086700 3.415136 6.411717 5.941484 6.740851 2.130369 3.875549 4.124964 3.384845 6.711203 2.245102 4.160461 0.000000 5.124662 3.600374 2.816559 5.035152 2.713635 2.172212 3.991860 5.511308 5.977791 3.411861 1.086916 6.745741 7.131936 7.466545 3.876300 2.136902 2.737462 3.389464 6.153890 4.541379 6.030677 4.334154 0.000000 2.680031 5.928661 5.074022 3.439299 5.513261 6.849280 4.674047 2.197079 3.871793 7.586809 7.617551 1.084362 3.367345 2.105301 8.906057 8.932270 5.311072 9.509437 2.377110 5.157929 4.959065 7.334718 7.371684 0.000000 5.239207 4.930486 5.843279 3.413189 5.464765 6.777337 4.609367 3.875764 2.154110 7.138310 7.889224 3.399940 1.086017 2.153818 8.502097 9.141582 5.297502 9.412209 6.004214 5.086875 2.463396 6.548486 7.940426 4.252382 0.000000 4.526832 6.023239 6.018346 3.892975 6.243868 7.667012 5.332606 3.400865 3.399733 8.255864 8.620568 2.154952 2.153270 1.086221 9.646984 9.960847 5.936920 10.420734 4.695014 5.844390 4.287246 7.804691 8.470178 2.409319 2.479481 0.000000 7.309228 6.220960 6.786641 6.406313 4.620287 3.400616 5.015236 7.406372 6.995249 2.154518 3.875901 8.725491 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2.442211 0.000000 4.988784 1.409323 1.252452 3.098541 1.501936 2.548829 2.512128 4.423016 3.117087 3.823570 2.968264 5.408418 4.396490 5.390432 4.984620 4.362514 0.000000 7.153994 5.217613 6.167333 6.646668 4.344440 2.855915 5.188056 7.545822 7.423782 2.450214 2.449684 8.932044 8.824236 9.495335 1.414581 1.414507 5.210087 0.000000 1.464911 7.635572 6.444698 3.744950 5.493248 6.298064 4.205479 2.459242 4.899987 6.308844 7.408795 2.875888 5.128422 4.288146 7.386122 8.346091 6.416057 8.341616 0.000000 2.378263 4.440705 4.126640 2.165228 2.110290 2.666647 1.097283 2.670646 3.435109 2.698785 3.964670 4.064490 4.601901 4.848339 3.978616 4.926267 3.478096 4.939167 3.743768 0.000000 4.565957 2.975594 2.891286 2.172996 2.929665 4.290810 2.774431 3.434822 1.094785 5.043058 5.230017 3.917286 2.166959 3.428369 6.404727 6.552126 2.569930 7.063966 5.867021 3.775065 0.000000 4.512342 4.487881 5.216299 4.004427 2.747949 2.182546 2.751142 4.769701 4.879958 1.095661 3.437229 6.076143 6.159983 6.669507 2.171281 3.915119 4.148117 3.438985 5.734945 2.261657 4.784560 0.000000 6.358036 2.850826 3.194914 5.188109 2.752223 2.184789 4.031839 6.309153 5.622526 3.439682 1.096053 7.524811 6.952141 7.796135 3.915766 2.168466 2.635585 3.437447 7.705458 4.475038 5.146549 4.349865 0.000000 2.759489 7.515432 6.247021 3.475343 5.947855 7.162575 4.684032 2.186451 3.917096 7.435367 8.311178 1.093684 3.437999 2.171677 8.732741 9.489849 6.415268 9.684645 2.553955 4.766118 5.010793 6.810755 8.408959 0.000000 5.320727 5.303107 4.694521 3.458720 5.259482 6.691020 4.717353 3.919813 2.174307 7.359041 7.648658 3.443693 1.094615 2.180695 8.753990 8.998100 4.852866 9.497935 6.200190 5.556819 2.494064 6.930847 7.480570 4.341633 0.000000 4.647727 7.210555 6.115507 3.950763 6.407298 7.823487 5.416908 3.433976 3.434693 8.309814 8.909070 2.172218 2.180710 1.095629 9.706708 10.224181 6.391548 10.589684 4.936323 5.920700 4.335387 7.729368 8.837114 2.491086 2.516524 0.000000 6.616227 6.035148 7.021091 6.424816 4.704942 3.454079 5.059904 7.123596 7.312544 2.172400 3.915549 8.473247 8.629455 9.143828 1.095854 3.437382 5.942875 2.180089 7.666692 4.490419 7.107500 2.493490 5.011544 9.129077 9.372096 10.207851 0.000000 8.000560 4.923619 5.681047 7.222627 4.705309 3.453654 5.857305 8.239357 7.822426 3.915828 2.172236 9.569554 9.206694 9.994785 3.437144 1.095744 4.999279 2.179574 9.247521 5.927789 7.346135 5.010802 2.489564 10.382795 9.777416 11.069500 4.346101 0.000000 8.116218 6.214725 7.214590 7.720335 5.440024 3.951535 6.258825 8.579748 8.511321 3.443677 3.443031 9.973932 9.910310 10.568401 2.183187 2.182986 6.276418 1.095621 9.241367 5.946463 8.142815 4.343588 4.341193 10.697291 10.581576 11.662529 2.515897 2.515001 0.000000 2.134358 8.143990 7.125967 4.111770 6.079470 6.908419 4.723624 2.779483 5.116218 6.792161 8.120820 2.859809 5.168022 4.204733 7.881983 9.052728 7.019185 8.952332 1.107346 4.257022 6.112114 6.072733 8.474412 2.353737 6.191187 4.721150 8.060551 10.006449 9.844982 0.000000 2.130471 7.985647 6.513689 4.121924 5.968377 6.885204 4.748753 2.789271 5.139216 7.077677 7.893680 2.868841 5.189990 4.218067 8.183353 8.899396 6.694627 9.034967 1.106826 4.469813 6.153029 6.598169 8.052937 2.351051 6.219876 4.732309 8.552527 9.734307 9.955141 1.810648 0.000000 2.047154 8.065055 6.936785 4.443625 5.779403 6.351307 4.579914 3.331564 5.722399 6.226495 7.397728 3.947303 6.107518 5.354496 7.144315 8.186329 6.840910 8.077484 1.099720 3.908361 6.612352 5.702974 7.776916 3.648047 7.193465 6.032843 7.348040 9.069760 8.896404 1.805736 1.804062 0.000000 6.868206 0.997010 2.377094 4.747531 3.268415 3.866607 4.342690 6.133283 4.270911 5.068183 3.842666 6.922079 5.331336 6.574781 6.008672 5.016979 1.968688 5.995645 8.293813 5.305868 3.347716 5.481927 3.296626 7.982955 5.401072 7.450331 6.970168 5.404488 6.951564 8.821341 8.542462 8.776591 0.000000 0.6337364 0.2197506 0.1771275 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8933 LenP2D= 29040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.88D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.309846839070 -842.336955161712 -0.027108322642 -842.521013486362 -0.184058324650 -841.780300138072 0.740713348290 -842.569549593677 -0.789249455605 -842.634416087917 -0.064866494241 -842.637974998727 -0.003558910810 -842.638225279308 -0.000250280581 -842.638319304291 -0.000094024983 -842.638323032147 -0.000003727856 -842.638450350550 -0.000127318403 -842.638450554992 -0.000000204442 -842.638450642874 -0.000000087882 -842.638450845652 -0.000000202778 -842.638450865495 -0.000000019843 -842.638450866563 -0.000000001068 -842.638450866572 -0.000000000009 -842.638450866575 -0.000000000003 -842.638450867 18 8.397520934867e+02 -4.651355051994e+03 1.626381381730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.18650103e-01 -8.18243324e-02 1.45787720e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 6 6 6 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 1 1 0.033436459 0.008121978 0.006023526 0.003925644 -0.032170229 0.000451824 -0.012208217 0.034472410 -0.028129339 -0.010977886 -0.008293571 -0.008973319 -0.026482624 -0.004510244 0.006793102 -0.013106049 -0.001691184 -0.006360894 0.027429751 0.007554621 0.008189907 -0.017525193 0.000930229 -0.002056602 -0.000286716 -0.003994341 0.001030253 0.007021114 -0.006713881 0.015509174 0.008328306 0.006249657 -0.013006559 -0.021954851 -0.009117108 -0.002430731 -0.007662188 -0.012546859 -0.000219248 -0.005851395 -0.003867026 -0.000818172 0.001255297 -0.003255098 0.008622392 0.005349150 0.004820453 -0.006443544 0.019029015 -0.000540185 0.029923147 0.014678181 0.002331798 0.002236082 0.002701355 0.022125334 -0.000967853 0.009030004 0.002990376 0.006687168 0.006014627 -0.001454395 0.000079565 -0.006520559 -0.002877800 0.000480640 -0.005818456 0.001472286 -0.003904470 0.001496843 0.007303845 -0.000164724 -0.002262425 -0.006150008 -0.000196386 -0.006465927 -0.000166394 -0.001002702 0.002360330 -0.002804313 0.005358724 0.003683758 0.003322317 -0.004194995 0.006683292 0.000424632 0.001168254 -0.008982675 -0.001667191 0.002725297 -0.007397625 -0.001888966 -0.004699895 0.006481325 0.001713203 0.000713428 -0.005401663 -0.000124346 -0.012423047 0.034472410 0.010738860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.666471108256 -842.666535414139 -0.000064305883 -842.666534720860 0.000000693279 -842.666535907903 -0.000001187043 -842.666536062093 -0.000000154190 -842.666536088388 -0.000000026294 -842.666536088952 -0.000000000564 -842.666536089079 -0.000000000127 -842.666536089100 -0.000000000022 -842.666536089 9 8.385039276246e+02 -4.576899117863e+03 1.589863963360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13232 0.85938 0.94361 0.90190 1.16699 1.00928 1.25614 0.37482 0.20189 0.43035 1.13240 0.85931 0.95633 0.89576 1.23248 1.05765 1.14422 0.47125 0.28840 0.36723 1.13255 0.85912 0.97825 0.86051 1.04046 1.23662 1.09224 0.32413 0.42044 0.26188 1.17430 0.81386 0.75078 0.44694 0.90174 0.89682 0.82111 -0.11931 -0.13300 0.16227 1.17431 0.81387 0.75120 0.41549 0.92173 0.83307 0.85602 -0.08794 0.09584 -0.02845 1.17437 0.81387 0.75489 0.45519 0.89412 0.78100 0.92009 -0.12230 0.21115 -0.23095 1.17438 0.81387 0.75106 0.60333 0.90838 0.83057 0.86599 0.02140 0.19334 0.21095 1.17446 0.81382 0.77258 0.36419 0.93800 0.78415 0.80331 -0.00759 -0.00593 0.17050 1.17439 0.81395 0.75518 0.55852 0.93417 0.90550 0.76698 0.07651 0.12610 0.21159 1.17439 0.81399 0.75188 0.55961 0.92582 0.76745 0.91752 0.12384 0.23847 0.12452 1.17438 0.81400 0.75275 0.56329 0.91280 0.76561 0.93294 0.02792 0.22341 0.18514 1.17430 0.81410 0.74506 0.53660 0.90469 0.91561 0.82118 0.09325 0.11168 0.25942 1.17437 0.81415 0.75114 0.52945 0.91192 0.91319 0.79299 0.00168 0.14078 0.23869 1.17442 0.81411 0.75529 0.54322 0.94152 0.88684 0.76998 0.12973 0.01312 0.20265 1.17441 0.81413 0.75456 0.52776 0.90939 0.76019 0.93540 -0.01266 0.24055 0.13379 1.17441 0.81413 0.75480 0.52675 0.92151 0.76118 0.92349 0.07911 0.23705 0.04304 1.17466 0.81369 0.80007 0.35416 0.74634 0.78944 0.89309 0.18977 0.12594 0.15610 1.17442 0.81416 0.75575 0.53193 0.93013 0.76061 0.90985 0.13940 0.24104 -0.01348 1.17435 0.81431 0.74859 0.68789 0.88305 0.81410 0.93706 0.16719 0.13298 0.17581 0.51100 0.23027 0.51752 0.23883 0.51637 0.24164 0.51721 0.24940 0.51578 0.24370 0.51560 0.25509 0.51586 0.25708 0.51619 0.25851 0.51609 0.25871 0.51590 0.25487 0.51145 0.26706 0.51136 0.26244 0.51276 0.24013 0.47432 0.15094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O C C C 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 H H -0.276671 -0.405035 -0.206205 0.284477 0.254862 0.348571 -0.373261 0.192514 -0.322879 -0.397487 -0.352242 -0.375898 -0.268368 -0.230892 -0.237520 -0.235471 -0.043264 -0.243806 -0.535327 0.258727 0.243656 0.241986 0.233390 0.240515 0.229310 0.227064 0.225295 0.225194 0.229231 0.221487 0.226201 0.247108 0.374742 0.00000 -5.67311212e-01 3.41398598e-01 7.70326485e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4420 0.8677 1.9580 2.5818 -88.3628 -100.1546 -108.5204 -4.5761 -6.7458 11.6663 10.6498 -1.1420 -9.5078 -4.5761 -6.7458 11.6663 -15.2623 20.0958 39.1261 -45.5562 40.6505 16.9671 35.7950 -1.8423 -4.8651 -9.6156 -5152.4601 -1060.2942 -1031.0930 149.3777 59.1876 45.1321 -213.5037 63.5627 -286.0997 -1134.7523 -1096.8986 -291.8062 -23.8120 -17.1048 -4.4146 0 -842.6665361 9.468E-9 4.54E-6 7.9178519,-0.8490541,-7.0687978,-3.4022269,-5.0153474,8.6736183 C01 [X(C16H14O3)] -0.5673112 0.3413986 0.7703265 @ 0.000005673 -0.000006926 0.000000513 -0.000002099 0.000001400 0.000006567 -0.000009671 -0.000005898 -0.000013652 -0.000005290 -0.000004567 -0.000004706 0.000004788 -0.000006014 -0.000001968 -0.000001439 0.000000335 0.000006599 -0.000000156 0.000004049 0.000004598 -0.000002080 0.000005758 -0.000003013 0.000005480 0.000001330 0.000004543 -0.000001341 0.000000446 -0.000002042 0.000003548 0.000000029 -0.000002349 0.000001053 -0.000001123 -0.000000305 -0.000000975 -0.000003149 0.000004965 0.000000050 -0.000000126 0.000001245 0.000001626 0.000003624 -0.000001425 0.000000291 -0.000001418 -0.000001781 0.000013596 -0.000006234 0.000018157 -0.000002038 0.000000843 0.000000166 -0.000006494 0.000010979 -0.000006898 0.000001876 0.000000333 -0.000000650 -0.000004675 -0.000000588 0.000003806 -0.000002256 0.000005737 -0.000000927 -0.000001670 -0.000002314 0.000000497 -0.000000166 0.000001191 -0.000002800 0.000000619 -0.000001383 0.000005456 0.000000318 -0.000000348 0.000001688 0.000000828 0.000006127 -0.000001219 -0.000000429 -0.000002619 0.000000147 -0.000000253 0.000002065 -0.000000129 0.000001137 0.000004484 -0.000005000 -0.000000542 -0.000001096 -0.000006763 -0.000000422 0.000002291 -0.000008107 0.000001113 -0.000007218 0.000004787 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,13,14,10,11,9,12,7,6,4,5,8,17,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s2s3s5;s15s16;s1;s7;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000030502 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,15,16,13,14,10,11,9,12,7,6,4,5,8,17,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s2s3s5;s15s16;s1;s7;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32613.inp" -scrdir="/scratch/" chk=000030502-Freq.chk nprocshared=8 mem=31GB #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 000030502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 12 12 12 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 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 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000090 0.000032 0.093985 0.030140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.007071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1305.8647068039 218 512 218 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,13,14,10,11,9,12,7,6,4,5,8,17,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s2s3s5;s15s16;s1;s7;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.182998 0.000000 5.122873 2.318835 0.000000 2.397288 4.132618 3.342984 0.000000 4.041284 2.409802 2.469616 2.568121 0.000000 4.918331 2.962670 3.576004 3.906668 1.488986 0.000000 2.742370 3.539950 3.137192 1.467564 1.377217 2.501653 0.000000 1.403175 5.544506 4.479958 1.434824 3.784692 4.978145 2.498714 0.000000 3.692502 3.855557 3.246634 1.421255 3.171987 4.606797 2.545761 2.441562 0.000000 5.038834 4.103869 4.896788 4.422323 2.534133 1.423948 3.008350 5.306904 5.260273 0.000000 6.066765 3.157298 3.796844 5.068322 2.534828 1.423409 3.735466 6.150249 5.657151 2.442121 0.000000 2.482335 6.460731 5.286995 2.481739 5.016699 6.303877 3.806505 1.414156 2.823466 6.663300 7.452932 0.000000 4.226481 5.075697 4.283956 2.471789 4.566250 6.009446 3.834292 2.825295 1.408813 6.622095 7.045230 2.451237 0.000000 3.753375 6.258743 5.196755 2.855146 5.326178 6.733117 4.321419 2.443468 2.439606 7.224317 7.833111 1.412671 1.413146 0.000000 6.221783 5.098652 6.039016 5.818317 3.830313 2.465770 4.389551 6.636810 6.665913 1.410225 2.819809 8.011038 8.031114 8.622194 0.000000 7.080625 4.371671 5.186810 6.323167 3.830494 2.465311 4.916489 7.328902 6.982844 2.820094 1.409673 8.679017 8.382926 9.138121 2.442210 0.000000 4.988784 1.409324 1.252452 3.098541 1.501935 2.548828 2.512127 4.423016 3.117087 3.823569 2.968263 5.408418 4.396491 5.390433 4.984620 4.362513 0.000000 7.153993 5.217613 6.167333 6.646668 4.344440 2.855915 5.188056 7.545822 7.423782 2.450214 2.449684 8.932044 8.824236 9.495335 1.414581 1.414507 5.210086 0.000000 1.464912 7.635573 6.444698 3.744950 5.493248 6.298064 4.205479 2.459243 4.899987 6.308844 7.408795 2.875888 5.128422 4.288146 7.386122 8.346090 6.416057 8.341615 0.000000 2.378263 4.440705 4.126640 2.165228 2.110290 2.666647 1.097283 2.670645 3.435108 2.698786 3.964670 4.064490 4.601901 4.848339 3.978616 4.926267 3.478095 4.939167 3.743768 0.000000 4.565957 2.975594 2.891286 2.172996 2.929665 4.290809 2.774430 3.434822 1.094786 5.043058 5.230017 3.917286 2.166960 3.428370 6.404727 6.552126 2.569930 7.063966 5.867021 3.775065 0.000000 4.512342 4.487882 5.216299 4.004427 2.747950 2.182546 2.751143 4.769701 4.879959 1.095661 3.437229 6.076143 6.159984 6.669508 2.171281 3.915118 4.148117 3.438985 5.734945 2.261657 4.784560 0.000000 6.358037 2.850826 3.194914 5.188109 2.752223 2.184790 4.031839 6.309153 5.622525 3.439682 1.096053 7.524811 6.952141 7.796136 3.915766 2.168466 2.635585 3.437448 7.705458 4.475038 5.146550 4.349865 0.000000 2.759489 7.515433 6.247021 3.475343 5.947855 7.162575 4.684031 2.186451 3.917096 7.435367 8.311178 1.093684 3.437998 2.171676 8.732741 9.489849 6.415268 9.684645 2.553955 4.766118 5.010793 6.810755 8.408959 0.000000 5.320727 5.303107 4.694521 3.458720 5.259482 6.691020 4.717353 3.919813 2.174307 7.359042 7.648657 3.443693 1.094616 2.180696 8.753990 8.998100 4.852867 9.497935 6.200191 5.556819 2.494065 6.930848 7.480570 4.341633 0.000000 4.647727 7.210556 6.115507 3.950763 6.407298 7.823486 5.416907 3.433975 3.434693 8.309814 8.909069 2.172217 2.180709 1.095628 9.706708 10.224180 6.391548 10.589684 4.936323 5.920699 4.335387 7.729368 8.837114 2.491086 2.516524 0.000000 6.616227 6.035148 7.021091 6.424816 4.704943 3.454079 5.059905 7.123596 7.312544 2.172400 3.915550 8.473248 8.629456 9.143828 1.095854 3.437382 5.942875 2.180090 7.666692 4.490419 7.107501 2.493490 5.011545 9.129077 9.372096 10.207851 0.000000 8.000559 4.923618 5.681047 7.222626 4.705309 3.453654 5.857305 8.239357 7.822425 3.915827 2.172236 9.569554 9.206693 9.994785 3.437144 1.095744 4.999278 2.179575 9.247520 5.927789 7.346134 5.010802 2.489563 10.382794 9.777416 11.069500 4.346102 0.000000 8.116218 6.214725 7.214590 7.720335 5.440024 3.951535 6.258826 8.579748 8.511320 3.443677 3.443031 9.973932 9.910310 10.568401 2.183187 2.182986 6.276418 1.095621 9.241367 5.946463 8.142815 4.343588 4.341193 10.697290 10.581576 11.662528 2.515897 2.515001 0.000000 2.134357 8.143990 7.125966 4.111770 6.079470 6.908418 4.723624 2.779482 5.116218 6.792161 8.120819 2.859809 5.168021 4.204734 7.881983 9.052727 7.019184 8.952331 1.107346 4.257021 6.112114 6.072733 8.474411 2.353737 6.191187 4.721150 8.060551 10.006448 9.844981 0.000000 2.130470 7.985647 6.513688 4.121924 5.968376 6.885204 4.748752 2.789271 5.139216 7.077677 7.893680 2.868841 5.189989 4.218067 8.183353 8.899396 6.694627 9.034966 1.106826 4.469813 6.153029 6.598169 8.052936 2.351051 6.219876 4.732308 8.552527 9.734307 9.955141 1.810647 0.000000 2.047154 8.065055 6.936785 4.443625 5.779403 6.351308 4.579915 3.331564 5.722399 6.226495 7.397728 3.947304 6.107519 5.354497 7.144315 8.186328 6.840910 8.077484 1.099720 3.908361 6.612352 5.702974 7.776916 3.648048 7.193466 6.032843 7.348040 9.069760 8.896404 1.805735 1.804062 0.000000 6.868205 0.997010 2.377094 4.747531 3.268414 3.866606 4.342689 6.133283 4.270911 5.068183 3.842665 6.922079 5.331336 6.574781 6.008672 5.016978 1.968688 5.995644 8.293812 5.305868 3.347716 5.481927 3.296626 7.982955 5.401072 7.450331 6.970168 5.404487 6.951563 8.821341 8.542461 8.776590 0.000000 C16H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,13,14,10,11,9,12,7,6,4,5,8,17,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s2s3s5;s15s16;s1;s7;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6337364 0.2197506 0.1771275 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= 10153 NPrTT= 52444 LenC2= 8933 LenP2D= 29040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.88D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.354988068305 -842.453900459829 -0.098912391524 -842.500274449049 -0.046373989220 -841.975389659833 0.524884789216 -842.624468794361 -0.649079134527 -842.662226936022 -0.037758141661 -842.666425749799 -0.004198813777 -842.666479313412 -0.000053563614 -842.666527763900 -0.000048450488 -842.666531621924 -0.000003858024 -842.666545331186 -0.000013709262 -842.666545159079 0.000000172107 -842.666545561331 -0.000000402252 -842.666545639539 -0.000000078208 -842.666545666651 -0.000000027112 -842.666545667653 -0.000000001002 -842.666545667669 -0.000000000016 -842.666545667693 -0.000000000024 -842.666545668 18 8.385037459980e+02 -4.576898719572e+03 1.589863721103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340476. IVT= 164600 IEndB= 164600 NGot= 4160749568 MDV= 3875660713 LenX= 3875660713 LenY= 3875612748 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185735. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.02D+03 2.54D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.53D+02 2.65D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 8.37D-01 8.25D-02. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 3.86D-04 1.63D-03. 77 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 6.70D-08 2.44D-05. 13 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 7.10D-12 3.17D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.70D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 489 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.278 -13.355 185.769 -7.335 -4.595 111.552 605.569 -17.026 357.301 -17.549 -20.060 214.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1692.800S Mon May 1 18:34:52 2017 -18.80646 -18.80022 -18.76445 -10.03665 -9.97115 -9.95721 -9.92718 -9.92111 -9.92094 -9.91613 -9.91368 -9.91113 -9.90986 -9.90640 -9.90610 -9.90576 -9.90523 -9.90521 -9.90419 -1.01235 -0.97605 -0.93134 -0.78711 -0.77912 -0.73920 -0.70000 -0.68488 -0.67487 -0.65713 -0.63712 -0.61008 -0.56466 -0.54827 -0.54243 -0.53220 -0.50253 -0.48277 -0.47205 -0.44442 -0.43747 -0.42176 -0.41951 -0.41283 -0.40775 -0.39758 -0.39650 -0.38349 -0.37968 -0.37357 -0.36457 -0.36182 -0.34509 -0.33636 -0.33090 -0.32479 -0.31365 -0.30748 -0.29931 -0.28337 -0.28300 -0.27623 -0.27249 -0.23605 -0.22750 -0.22475 -0.20919 -0.18707 -0.09127 -0.05163 -0.03618 -0.03180 -0.02368 0.02043 0.03569 0.04513 0.08505 0.09380 0.10131 0.10286 0.10670 0.12292 0.12956 0.13182 0.13956 0.14314 0.14530 0.15549 0.16305 0.16497 0.16535 0.18261 0.18517 0.19980 0.20424 0.20924 0.21715 0.22683 0.22903 0.23210 0.23923 0.24942 0.25968 0.26453 0.27498 0.27762 0.29017 0.29411 0.29852 0.30623 0.31720 0.31964 0.33380 0.33952 0.34589 0.35106 0.35510 0.36214 0.36484 0.37196 0.37349 0.37851 0.38895 0.39101 0.40217 0.40574 0.40966 0.41360 0.41637 0.42622 0.42962 0.43330 0.43737 0.44995 0.45145 0.46326 0.47179 0.48337 0.49042 0.50140 0.51201 0.52280 0.53954 0.55896 0.57009 0.57625 0.59579 0.60419 0.61350 0.62045 0.62685 0.63531 0.64076 0.65043 0.66835 0.67951 0.71352 0.72400 0.73056 0.76588 0.77729 0.78853 0.80400 0.81688 0.84334 0.85646 0.87705 0.88399 0.91618 0.91879 0.93286 0.94187 0.96090 0.97679 0.98589 0.99856 1.00602 1.03010 1.04068 1.04459 1.05795 1.07686 1.09621 1.10268 1.12479 1.13315 1.17623 1.18448 1.19911 1.23514 1.27240 1.28650 1.32783 1.34565 1.41908 1.47675 1.49547 1.65138 1.72979 1.77708 22.26202 22.39956 22.49054 22.50603 22.52953 22.55725 22.55972 22.57685 22.61047 22.65704 22.66721 22.68235 22.71589 22.76286 22.78149 22.78732 41.47148 41.54767 41.55154 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O C C C 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 H H -0.276696 -0.405013 -0.206202 0.284371 0.254981 0.348466 -0.373316 0.192710 -0.322869 -0.397556 -0.352089 -0.375936 -0.268405 -0.230908 -0.237486 -0.235499 -0.043333 -0.243798 -0.535332 0.258735 0.243680 0.242005 0.233370 0.240485 0.229326 0.227064 0.225285 0.225201 0.229239 0.221485 0.226205 0.247090 0.374740 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.276696 -0.030273 -0.206202 0.284371 0.254981 0.348466 -0.114580 0.192710 -0.079189 -0.155551 -0.118719 -0.135451 -0.039079 -0.003845 -0.012201 -0.010298 -0.043333 -0.014560 0.159448 0.00000 6.41225400e-01 6.98533017e-01 -3.64202058e-01 3.22277977e+02 -1.33546280e+01 1.85769080e+02 -7.33504573e+00 -4.59478100e+00 1.11552029e+02 -6.7899 -5.9071 0.0006 0.0007 0.0007 6.9072 8.9857 26.3506 46.1568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0605 26.2236 46.1539 59.1674 71.1858 99.7787 125.1436 144.0362 152.7786 203.4335 223.8854 258.1567 266.1917 289.4583 338.0815 346.9488 404.7525 443.3939 450.3715 486.9700 491.5388 539.6719 555.5350 559.7169 592.7785 614.2394 629.9430 657.2370 696.0859 706.5062 733.5231 753.1684 755.1544 764.0291 772.8415 834.6327 844.8715 848.8376 895.5025 920.5571 934.7922 956.4668 972.4029 974.0166 987.5284 988.2211 992.6317 1027.9640 1042.7286 1051.2426 1086.6723 1105.3826 1112.5302 1151.8236 1173.3318 1176.3489 1195.6663 1201.4804 1222.7023 1248.5286 1278.1277 1297.3384 1320.3952 1347.8070 1377.9973 1390.4108 1430.1051 1436.4416 1448.4775 1467.0815 1469.7656 1480.4060 1487.9026 1579.1959 1581.9606 1599.8918 1607.2833 1615.1955 1633.2754 2964.0334 3054.0154 3121.8839 3123.1150 3127.7536 3128.1383 3132.4261 3140.3613 3143.2030 3149.4282 3160.1192 3165.1229 3171.8132 3494.9568 7.4050 5.1042 4.1375 5.1002 5.4276 3.5364 5.4335 4.7537 4.5718 4.1765 1.9727 4.0487 2.1982 3.3183 5.4500 4.0188 2.8173 5.0526 3.6516 3.2274 4.1030 3.6362 3.8767 4.1192 3.7308 4.1591 1.8412 5.4540 1.8272 4.0417 3.7814 3.9811 1.4152 3.5532 2.6099 3.4360 1.3610 1.4980 1.4698 1.5110 1.4574 4.9834 1.4306 1.3423 7.9675 4.5700 1.4200 2.4086 2.3709 2.0729 1.6359 2.2515 1.2616 1.3783 1.0524 1.0790 1.1470 1.6548 2.9930 2.1061 2.7734 1.6367 1.3894 2.0138 7.5748 4.4054 1.4388 2.3062 1.7535 1.2672 1.1258 1.6641 2.1958 6.2897 6.1060 6.5487 6.3723 6.9274 8.8650 1.0327 1.1040 1.0871 1.0857 1.0994 1.0875 1.0854 1.0920 1.0902 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