Gaussian 09 GINC-KIMIK2020 CBGUSER 000152132 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,6,7,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;;s4s6;s5s6;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1144.inp" -scrdir="/scratch/" chk=000152132.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 5 6 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 2 3 3 4 5 7 9 8 10 7 8 17 18 11 12 13 19 20 14 21 22 15 23 16 24 15 25 16 26 27 28 1.3575 1.3574 1.4739 1.3474 1.3474 1.473 1.5221 1.4729 1.5221 1.5148 1.5147 1.0975 1.0994 1.3474 1.3474 1.5018 1.0977 1.0976 1.5017 1.0977 1.0977 1.4399 1.086 1.4398 1.086 1.3375 1.086 1.3376 1.0859 1.0842 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 3 1 2 2 2 7 3 3 8 7 7 7 8 8 17 4 4 6 5 5 6 4 4 4 13 13 19 5 5 5 14 14 21 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 4 5 5 7 9 9 8 10 10 8 17 18 17 18 18 6 11 11 6 12 12 13 19 20 19 20 20 14 21 22 21 22 22 15 23 23 16 24 24 15 25 25 16 26 26 13 27 27 14 28 28 121.2052 126.8057 121.2267 126.7946 125.8574 116.0186 118.1147 125.8551 116.0182 118.1173 112.9711 110.2916 109.5189 110.2933 109.5235 103.8461 119.4942 120.5982 119.907 119.4922 120.5905 119.9167 115.1187 109.1813 109.0331 107.8327 107.8664 107.5523 115.1154 109.0356 109.1867 107.8669 107.8314 107.5481 122.7944 121.0823 116.1228 122.7991 121.0771 116.1233 122.495 117.9201 119.5847 122.492 117.9275 119.5803 120.8187 118.228 120.9529 120.8163 118.2309 120.9523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 3 3 1 1 2 2 2 2 9 9 2 2 2 7 7 7 3 3 10 10 3 3 3 8 8 8 8 8 17 17 18 18 7 7 17 17 18 18 4 4 6 6 5 5 6 6 4 4 19 19 20 20 5 5 21 21 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 5 7 9 7 9 8 10 8 10 6 11 6 11 13 19 20 13 19 20 6 12 6 12 14 21 22 14 21 22 4 11 4 11 4 11 5 12 5 12 5 12 15 23 15 23 16 24 16 24 15 25 15 25 15 25 16 26 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 28 0.037 -36.7336 144.4034 33.4167 -145.4463 36.7785 -144.3655 -33.3874 145.4685 3.265 -177.025 -177.8935 1.8166 176.1749 54.7622 -62.4813 -2.7804 -124.193 118.5634 -3.4147 176.8725 177.751 -1.9617 -175.9599 62.696 -54.547 2.9888 -118.3553 124.4016 -62.767 117.5209 61.1747 -118.5374 174.864 -4.8481 62.8642 -117.4211 -61.0765 118.6381 -174.7694 4.9453 0.2944 -179.9531 -179.9968 -0.2443 -0.2949 179.965 179.9936 0.2535 1.8789 -178.2819 124.0203 -56.1405 -120.0961 59.7431 -2.0232 178.1611 119.9533 -59.8624 -124.1684 56.0159 -1.3527 178.8801 178.8834 -0.8838 1.4289 -178.8109 -178.8191 0.9412 0.1377 179.8985 -179.6989 0.0619 -0.1325 -179.8862 179.6802 -0.0735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6794 LenP2D= 23424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.04D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00427 0.00613 0.00718 0.01059 0.01403 0.01423 0.01552 0.01582 0.01691 0.01800 0.02046 0.02098 0.02134 0.02158 0.02261 0.02395 0.02465 0.02465 0.04061 0.04319 0.04325 0.06223 0.06585 0.06641 0.10084 0.10109 0.10859 0.11175 0.11519 0.12459 0.13854 0.15640 0.15771 0.15904 0.15992 0.15997 0.16000 0.16006 0.17413 0.21568 0.21785 0.21829 0.22292 0.22544 0.22612 0.23950 0.24334 0.28999 0.29554 0.30266 0.30336 0.31227 0.31481 0.32297 0.33123 0.33758 0.33805 0.33939 0.33948 0.34120 0.34228 0.35281 0.35283 0.35291 0.35359 0.35491 0.35597 0.38675 0.39084 0.46427 0.46581 0.52898 0.53558 0.54017 0.54468 0.56151 0.59605 RFO step: Lambda=-5.51217463D-08. 1 2 0.00032624 0.00000007 0.00000406 0.00000406 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 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 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 2.86854 2.86854 2.60805 2.55760 2.55759 2.80607 2.87453 2.80607 2.87453 2.92114 2.92114 2.10139 2.08775 2.60711 2.60711 2.86782 2.09476 2.10439 2.86782 2.10439 2.09476 2.77091 2.07240 2.77091 2.07240 2.58399 2.07268 2.58399 2.07268 2.07172 2.07172 2.65288 2.48225 2.65287 2.48226 1.93909 2.22077 2.12279 1.93909 2.22078 2.12279 2.14913 1.85568 1.86430 1.85568 1.86430 1.85709 2.10928 2.06176 2.10968 2.10928 2.06176 2.10968 1.97239 1.91903 1.92098 1.92253 1.89445 1.82888 1.97238 1.92098 1.91904 1.89445 1.92253 1.82888 2.12684 2.08822 2.06812 2.12683 2.08822 2.06812 2.12932 2.04633 2.10712 2.12932 2.04634 2.10712 2.12563 2.06433 2.09304 2.12563 2.06433 2.09304 0.00000 2.82547 -0.28128 0.24652 -2.86023 -2.82548 0.28127 -0.24653 2.86023 0.30322 -2.91308 -2.87095 0.19594 2.84261 0.68660 -1.31947 -0.26081 -2.41682 1.86029 -0.30321 2.91308 2.87095 -0.19595 -2.84258 1.31950 -0.68657 0.26084 -1.86027 2.41685 -1.11124 2.10712 1.03106 -2.03377 3.00891 -0.05591 1.11123 -2.10711 -1.03106 2.03378 -3.00892 0.05592 -0.01434 3.12274 3.05252 -0.09358 0.01433 -3.12274 -3.05255 0.09356 0.16227 -3.01003 2.31635 -0.85595 -1.97373 1.13715 -0.16230 3.01000 1.97371 -1.13718 -2.31638 0.85592 -0.08578 3.07653 3.06027 -0.06061 0.08579 -3.07651 -3.06027 0.06062 0.00121 3.12176 -3.10862 0.01192 -0.00120 -3.12175 3.10863 -0.01192 -0.00002 -0.00002 0.00010 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 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 -0.00020 -0.00020 0.00015 -0.00012 -0.00012 0.00009 0.00000 0.00009 0.00000 0.00004 0.00004 0.00001 0.00000 -0.00005 -0.00005 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00017 0.00007 0.00017 0.00007 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00013 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 -0.00004 0.00005 -0.00007 0.00002 0.00000 0.00005 -0.00004 -0.00007 0.00005 0.00000 0.00002 0.00005 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00023 0.00021 -0.00043 -0.00045 -0.00023 -0.00022 0.00043 0.00045 0.00014 0.00019 0.00016 0.00021 -0.00047 -0.00050 -0.00055 -0.00049 -0.00052 -0.00057 -0.00014 -0.00019 -0.00016 -0.00020 0.00047 0.00055 0.00050 0.00049 0.00057 0.00052 0.00033 0.00028 0.00034 0.00029 0.00028 0.00023 -0.00033 -0.00028 -0.00034 -0.00029 -0.00028 -0.00023 0.00011 0.00005 0.00016 0.00011 -0.00011 -0.00005 -0.00016 -0.00011 0.00053 0.00038 0.00057 0.00043 0.00065 0.00050 -0.00053 -0.00038 -0.00065 -0.00050 -0.00057 -0.00043 -0.00008 -0.00017 -0.00003 -0.00011 0.00008 0.00017 0.00003 0.00011 -0.00027 -0.00018 -0.00011 -0.00003 0.00027 0.00018 0.00011 0.00003 -0.00003 -0.00003 0.00010 0.00008 0.00008 -0.00006 0.00016 -0.00006 0.00016 0.00005 0.00005 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00010 0.00002 0.00010 0.00002 0.00000 0.00006 0.00000 0.00006 0.00001 0.00001 -0.00006 -0.00005 -0.00006 -0.00006 0.00005 -0.00003 -0.00002 0.00005 -0.00004 -0.00002 0.00003 -0.00002 -0.00005 -0.00002 -0.00005 0.00013 -0.00006 0.00003 0.00002 -0.00006 0.00003 0.00002 -0.00002 0.00002 -0.00009 0.00008 0.00004 -0.00004 -0.00002 -0.00009 0.00002 0.00004 0.00008 -0.00004 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00005 -0.00010 0.00006 0.00005 -0.00010 0.00006 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00071 -0.00070 0.00009 0.00010 0.00071 0.00070 -0.00009 -0.00010 -0.00006 -0.00014 -0.00007 -0.00015 0.00000 -0.00011 -0.00002 0.00002 -0.00009 -0.00001 0.00007 0.00015 0.00008 0.00016 -0.00002 0.00000 0.00009 -0.00003 -0.00001 0.00008 -0.00008 0.00000 -0.00010 -0.00002 0.00001 0.00010 0.00008 0.00000 0.00010 0.00001 -0.00002 -0.00010 0.00019 0.00006 0.00011 -0.00002 -0.00019 -0.00006 -0.00010 0.00002 0.00009 0.00008 0.00016 0.00016 0.00018 0.00018 -0.00008 -0.00008 -0.00017 -0.00017 -0.00015 -0.00015 -0.00009 -0.00013 0.00003 0.00000 0.00009 0.00012 -0.00003 0.00000 -0.00006 -0.00003 -0.00005 -0.00002 0.00006 0.00003 0.00005 0.00002 -0.00024 -0.00024 0.00026 -0.00003 -0.00003 0.00002 0.00016 0.00002 0.00016 0.00008 0.00008 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00009 0.00002 0.00009 0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00008 0.00000 0.00008 -0.00001 0.00009 -0.00003 -0.00006 0.00009 -0.00003 -0.00006 0.00016 -0.00006 -0.00007 -0.00006 -0.00007 0.00010 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00006 0.00007 -0.00016 0.00010 0.00004 0.00001 -0.00006 -0.00016 0.00007 0.00004 0.00010 0.00001 0.00002 -0.00005 0.00004 0.00002 -0.00005 0.00004 0.00004 -0.00011 0.00007 0.00004 -0.00011 0.00007 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 0.00000 -0.00047 -0.00048 -0.00034 -0.00035 0.00047 0.00048 0.00035 0.00035 0.00008 0.00004 0.00009 0.00005 -0.00047 -0.00061 -0.00057 -0.00048 -0.00062 -0.00058 -0.00007 -0.00004 -0.00008 -0.00004 0.00045 0.00056 0.00060 0.00046 0.00057 0.00061 0.00025 0.00028 0.00024 0.00027 0.00030 0.00033 -0.00025 -0.00029 -0.00024 -0.00028 -0.00030 -0.00033 0.00029 0.00012 0.00026 0.00008 -0.00029 -0.00012 -0.00026 -0.00008 0.00061 0.00046 0.00074 0.00059 0.00083 0.00068 -0.00060 -0.00045 -0.00082 -0.00067 -0.00073 -0.00058 -0.00017 -0.00029 0.00000 -0.00011 0.00017 0.00029 0.00000 0.00011 -0.00033 -0.00021 -0.00017 -0.00005 0.00032 0.00021 0.00017 0.00005 2.86830 2.86830 2.60831 2.55756 2.55756 2.80609 2.87469 2.80609 2.87469 2.92123 2.92122 2.10142 2.08777 2.60710 2.60710 2.86783 2.09474 2.10441 2.86783 2.10441 2.09474 2.77101 2.07241 2.77101 2.07241 2.58398 2.07271 2.58398 2.07271 2.07173 2.07173 2.65296 2.48224 2.65296 2.48225 1.93918 2.22074 2.12273 1.93918 2.22074 2.12274 2.14929 1.85562 1.86422 1.85563 1.86423 1.85719 2.10929 2.06178 2.10965 2.10929 2.06178 2.10965 1.97233 1.91910 1.92082 1.92263 1.89449 1.82889 1.97233 1.92082 1.91910 1.89449 1.92263 1.82889 2.12685 2.08817 2.06816 2.12685 2.08817 2.06816 2.12936 2.04623 2.10718 2.12936 2.04623 2.10718 2.12558 2.06434 2.09308 2.12559 2.06434 2.09308 -0.00001 2.82500 -0.28177 0.24618 -2.86058 -2.82501 0.28175 -0.24618 2.86058 0.30330 -2.91304 -2.87086 0.19599 2.84214 0.68599 -1.32004 -0.26129 -2.41744 1.85971 -0.30328 2.91304 2.87087 -0.19599 -2.84213 1.32005 -0.68598 0.26130 -1.85970 2.41745 -1.11099 2.10740 1.03130 -2.03350 3.00921 -0.05558 1.11098 -2.10740 -1.03130 2.03350 -3.00922 0.05559 -0.01405 3.12286 3.05279 -0.09349 0.01404 -3.12286 -3.05281 0.09348 0.16289 -3.00957 2.31709 -0.85536 -1.97290 1.13783 -0.16290 3.00955 1.97289 -1.13785 -2.31710 0.85535 -0.08595 3.07624 3.06028 -0.06072 0.08596 -3.07622 -3.06028 0.06073 0.00088 3.12155 -3.10879 0.01188 -0.00088 -3.12155 3.10880 -0.01187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000013 0.001622 0.000326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.331437e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 5 6 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 2 3 3 4 5 7 9 8 10 7 8 17 18 11 12 13 19 20 14 21 22 15 23 16 24 15 25 16 26 27 28 1.518 1.518 1.3801 1.3534 1.3534 1.4849 1.5211 1.4849 1.5211 1.5458 1.5458 1.112 1.1048 1.3796 1.3796 1.5176 1.1085 1.1136 1.5176 1.1136 1.1085 1.4663 1.0967 1.4663 1.0967 1.3674 1.0968 1.3674 1.0968 1.0963 1.0963 -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 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 1 3 1 2 2 2 7 3 3 8 7 7 7 8 8 17 4 4 6 5 5 6 4 4 4 13 13 19 5 5 5 14 14 21 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 4 5 5 7 9 9 8 10 10 8 17 18 17 18 18 6 11 11 6 12 12 13 19 20 19 20 20 14 21 22 21 22 22 15 23 23 16 24 24 15 25 25 16 26 26 13 27 27 14 28 28 151.9987 142.2222 151.9984 142.2229 111.1016 127.241 121.6271 111.1014 127.2411 121.6272 123.1361 106.3225 106.8164 106.3228 106.8165 106.4034 120.8528 118.1303 120.8759 120.8528 118.1302 120.876 113.0095 109.9525 110.0641 110.1528 108.5441 104.7868 113.0092 110.0642 109.9527 108.5439 110.1529 104.7868 121.8587 119.6462 118.4946 121.8586 119.6462 118.4947 122.0011 117.2463 120.7289 122.0011 117.2464 120.7289 121.7898 118.2774 119.9222 121.7899 118.2774 119.9221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 1 1 3 3 1 1 2 2 2 2 9 9 2 2 2 7 7 7 3 3 10 10 3 3 3 8 8 8 8 8 17 17 18 18 7 7 17 17 18 18 4 4 6 6 5 5 6 6 4 4 19 19 20 20 5 5 21 21 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 5 7 9 7 9 8 10 8 10 6 11 6 11 13 19 20 13 19 20 6 12 6 12 14 21 22 14 21 22 4 11 4 11 4 11 5 12 5 12 5 12 15 23 15 23 16 24 16 24 15 25 15 25 15 25 16 26 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 -0.0001 161.8875 -16.1164 14.1248 -163.8791 -161.8883 16.1156 -14.125 163.8789 17.3731 -166.9074 -164.4931 11.2264 162.8693 39.3392 -75.6001 -14.9436 -138.4737 106.587 -17.3727 166.9069 164.4935 -11.2269 -162.8679 75.6018 -39.3377 14.9449 -106.5854 138.4752 -63.6692 120.7292 59.0752 -116.5263 172.398 -3.2035 63.6688 -120.7287 -59.0755 116.527 -172.3985 3.204 -0.8218 178.9199 174.8966 -5.3617 0.8213 -178.92 -174.8981 5.3607 9.2976 -172.4619 132.7171 -49.0423 -113.0866 65.154 -9.299 172.4606 113.085 -65.1555 -132.7186 49.0409 -4.9147 176.272 175.3408 -3.4726 4.9152 -176.2711 -175.3407 3.473 0.0693 178.8635 -178.111 0.6832 -0.0687 -178.8633 178.1114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,6,7,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;;s4s6;s5s6;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.357493 0.000000 1.357406 1.473900 0.000000 2.356642 1.347442 2.523413 0.000000 2.356809 2.523284 1.347434 3.088200 0.000000 2.878220 3.017360 3.017205 2.580972 2.580779 0.000000 3.006769 2.512086 3.167726 1.472999 3.157871 1.514795 0.000000 3.007252 3.167298 2.511998 3.157130 1.472937 1.514663 2.525800 0.000000 3.632028 2.435478 3.784378 1.522057 4.460280 3.962143 2.568931 4.579431 0.000000 3.631925 3.784385 2.435460 4.460690 1.522052 3.961931 4.580745 2.568908 5.692401 0.000000 4.322741 3.709279 4.473609 2.450631 4.371456 2.478964 1.347372 3.539741 2.882150 5.697750 0.000000 4.323539 4.472667 3.709079 4.369840 2.450473 2.478958 3.539119 1.347359 5.694957 2.882022 4.241101 0.000000 4.859619 3.763887 5.003917 2.551989 5.412102 4.368815 2.855062 5.174487 1.501787 6.651824 2.415678 6.090948 0.000000 4.860150 5.002937 3.763634 5.410907 2.551853 4.368702 5.174701 2.855079 6.649363 1.501686 6.092465 2.415653 7.373900 0.000000 5.114663 4.221746 5.260055 2.877608 5.376512 3.831033 2.447497 4.780665 2.490479 6.650351 1.439882 5.512193 1.337506 7.143355 0.000000 5.115526 5.258787 4.221488 5.374560 2.877454 3.830936 4.780070 2.447469 6.646816 2.490427 5.512486 1.439801 7.141703 1.337592 6.675801 0.000000 2.469035 3.035186 3.034613 2.880718 2.879861 1.097546 2.156931 2.156837 4.294224 4.292872 3.187976 3.188561 4.867512 4.867178 4.456560 4.456928 0.000000 3.935682 4.090344 4.090189 3.487408 3.487221 1.099378 2.148503 2.148448 4.715143 4.714908 2.558995 2.559203 4.820158 4.820176 3.998336 3.998442 1.729382 0.000000 4.023739 2.685518 3.865045 2.149276 4.561303 4.608003 3.304042 4.914041 1.097668 5.571862 3.660337 5.966993 2.114210 6.565021 3.196735 6.721457 5.026943 5.419778 0.000000 3.758129 2.736407 4.202402 2.147295 5.091518 4.561853 3.267959 5.301747 1.097561 6.363273 3.618778 6.508234 2.114567 7.439993 3.175578 7.492982 4.654390 5.335275 1.770922 0.000000 3.758851 4.204073 2.737997 5.092818 2.147390 4.560083 5.302417 3.266708 6.364914 1.097651 6.509910 3.617249 7.443064 2.114553 7.496023 3.174815 4.651253 5.332823 6.272514 6.903405 0.000000 4.022185 3.864394 2.684172 4.562518 2.149370 4.609375 4.917276 3.305326 5.572678 1.097707 5.972699 3.661685 6.569829 2.114135 6.728119 3.197507 5.026426 5.421649 5.243005 6.270343 1.770980 0.000000 5.058342 4.624126 5.201021 3.448915 4.875541 2.690705 2.122646 3.770400 3.966021 6.133764 1.085990 4.181053 3.359571 6.295927 2.151654 5.503747 3.434851 2.301239 4.722903 4.672513 6.954221 6.519479 0.000000 5.059199 5.200030 4.623916 4.873664 3.448742 2.690719 3.769261 2.122575 6.130571 3.965876 4.180065 1.085983 6.293450 3.359561 5.502294 2.151583 3.435895 2.301553 6.512968 6.952910 4.670659 4.724511 3.842802 0.000000 5.796900 4.645438 5.931356 3.538369 6.404254 5.454006 3.940747 6.231133 2.227566 7.582298 3.402312 7.119362 1.085985 8.318581 2.098220 8.122054 5.936822 5.875980 2.530043 2.551540 8.379839 7.402750 4.244933 7.310750 0.000000 5.797447 5.930247 4.645171 6.402888 3.538227 5.453835 6.231259 3.940705 7.579466 2.227513 7.120877 3.402200 8.318442 1.085930 8.123734 2.098204 5.936459 5.875939 7.397483 8.376124 2.552276 2.529306 7.313311 4.244834 9.224200 0.000000 6.173620 5.305034 6.311864 3.960344 6.339476 4.652639 3.399205 5.620505 3.482113 7.569666 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2.207946 8.585844 2.137095 7.918535 1.096305 5.335796 4.680334 8.530792 8.907082 4.109650 4.216939 6.347366 2.509545 9.621716 2.474731 8.523807 0.000000 1.1206886 0.3627923 0.2870729 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6688 LenP2D= 22928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.33D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.497225170036 -652.597934996093 -0.100709826058 -652.060373038525 0.537561957569 -652.357124872720 -0.296751834196 -652.675810380587 -0.318685507867 -652.683496505945 -0.007686125358 -652.793090911748 -0.109594405803 -652.772756650797 0.020334260951 -652.737048023854 0.035708626943 -652.736964922276 0.000083101578 -652.752019756363 -0.015054834087 -652.635439229735 0.116580526628 -652.777974943830 -0.142535714095 -652.793888976912 -0.015914033083 -652.786750790540 0.007138186373 -652.740768822466 0.045981968073 -652.793493728302 -0.052724905836 -652.798973089386 -0.005479361083 -652.798809267510 0.000163821876 -652.798646976978 0.000162290531 -652.798820334422 -0.000173357443 -652.801369260053 -0.002548925631 -652.805635135161 -0.004265875108 -652.805704038267 -0.000068903106 -652.805731952939 -0.000027914672 -652.805732758508 -0.000000805569 -652.805732751585 0.000000006923 -652.805732760438 -0.000000008852 -652.805732764884 -0.000000004446 -652.805732765103 -0.000000000219 -652.805732765152 -0.000000000049 -652.805732765122 0.000000000030 -652.805732765 32 6.511542130912e+02 -3.547138921830e+03 1.229023049503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.25077488e-04 -9.19434878e-01 4.06981585e-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 8 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 0.000097866 0.057842158 -0.157416552 0.007678005 0.025576492 0.064597720 -0.007736373 0.025562388 0.064551906 0.059226044 -0.069297716 0.002232912 -0.059240119 -0.069240901 0.002227196 0.000046497 -0.002306490 -0.007304051 -0.027233850 0.047112835 0.002811065 0.027127944 0.047147348 0.002745308 -0.000808724 -0.012272563 -0.001229440 0.000873671 -0.012203108 -0.001099012 0.025238803 -0.030926858 0.005587526 -0.025149938 -0.030975234 0.005602545 0.009406948 0.022168042 0.011413902 -0.009433176 0.022032168 0.011289499 -0.005517317 -0.022541120 -0.008888891 0.005502100 -0.022436839 -0.008763785 -0.000002223 0.007361713 -0.001810125 0.000003635 -0.005963092 0.003221065 -0.000136078 0.007712926 0.005848936 0.004437676 0.011635604 -0.000495976 -0.004449456 0.011589086 -0.000544067 0.000106705 0.007726001 0.005766185 -0.004482636 -0.005070430 -0.005784089 0.004485078 -0.005083094 -0.005779120 0.006635798 0.003521079 0.004338849 -0.006672567 0.003527790 0.004352934 0.005258182 -0.006085437 0.001253344 -0.005262494 -0.006112749 0.001274217 0.157416552 0.028398523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.972850601240 -652.972877043644 -0.000026442403 -652.972876811771 0.000000231873 -652.972877158216 -0.000000346445 -652.972877214021 -0.000000055806 -652.972877225566 -0.000000011545 -652.972877227660 -0.000000002094 -652.972877227712 -0.000000000051 -652.972877227753 -0.000000000041 -652.972877227736 0.000000000017 -652.972877228 10 6.496139334378e+02 -3.473989789310e+03 1.193403098245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811256 -9.962053 -9.961631 -9.929557 -9.929541 -9.925961 -9.925952 -9.916914 -9.916912 -9.914590 -9.909147 -9.909144 -9.906043 -9.906040 -9.904401 -9.904397 -0.983054 -0.789874 -0.774471 -0.722231 -0.704119 -0.698220 -0.684310 -0.640213 -0.610306 -0.597948 -0.547082 -0.545700 -0.521908 -0.489188 -0.467708 -0.441723 -0.434771 -0.414899 -0.412550 -0.402504 -0.393238 -0.386587 -0.382680 -0.371977 -0.370532 -0.360210 -0.358068 -0.343261 -0.325558 -0.310744 -0.306342 -0.305482 -0.283167 -0.278297 -0.273908 -0.242816 -0.236379 -0.179992 -0.163931 -0.088926 -0.063739 -0.027241 0.001692 0.015101 0.034274 0.049867 0.066414 0.095219 0.100543 0.105255 0.116700 0.117774 0.122000 0.130368 0.133059 0.142104 0.150385 0.156577 0.162077 0.182492 0.183081 0.187119 0.187543 0.197524 0.205424 0.227912 0.237156 0.240123 0.241860 0.256221 0.259728 0.277739 0.279457 0.282952 0.294389 0.297740 0.302653 0.309286 0.328940 0.331985 0.332475 0.338777 0.342268 0.349901 0.360491 0.361628 0.369322 0.377319 0.390195 0.390406 0.397374 0.416606 0.425230 0.433000 0.433012 0.451912 0.453318 0.460340 0.460604 0.479484 0.488045 0.495049 0.501074 0.503711 0.522664 0.547263 0.554165 0.572568 0.583582 0.589247 0.610653 0.629071 0.635738 0.644052 0.667507 0.668869 0.702363 0.706873 0.713931 0.749349 0.776727 0.810172 0.815676 0.834167 0.880829 0.904698 0.909340 0.922987 0.938986 0.952248 0.980065 0.993679 1.010018 1.013701 1.055607 1.070372 1.079478 1.091601 1.114718 1.129417 1.132081 1.142609 1.184399 1.204201 1.227444 1.241082 1.312869 1.331982 1.371663 1.458950 1.459593 1.667902 22.261722 22.437906 22.466573 22.538945 22.554015 22.592441 22.615573 22.632030 22.654319 22.679030 22.685991 22.713174 22.754881 22.755362 22.794672 41.494300 29.117844 15.950496 15.951698 15.953634 15.955424 15.955292 15.956318 15.956687 15.956970 15.956609 15.956344 15.956747 15.956183 15.956595 15.954570 15.954948 2.382843 1.490391 1.479115 1.515131 1.643415 1.640962 1.557916 1.688085 1.619912 1.612105 1.889554 1.467765 1.435885 1.323131 1.357259 1.289334 1.206179 1.258287 1.463034 1.052917 1.012093 1.337252 1.298719 1.144815 1.349921 1.340177 1.672088 1.293983 1.500529 1.302603 1.516709 1.395699 1.453883 1.167232 1.477911 1.202087 1.602204 1.613410 1.306069 1.500919 1.392702 1.667372 2.329380 2.235074 1.741181 1.505825 1.665960 1.172130 1.239092 1.277459 1.224719 1.163627 1.462928 1.207984 1.373973 1.232287 1.330120 1.185131 1.002882 1.107310 1.538639 1.275267 1.304328 1.138962 1.444119 1.650671 1.020677 1.045831 1.341974 1.391112 1.093930 1.610488 1.414911 1.583081 1.673644 1.772952 1.344729 1.540678 1.581131 1.925689 1.856993 1.843764 1.864992 1.284165 1.668108 1.620030 1.269491 1.819510 1.451474 1.522110 1.567018 1.710796 1.761565 1.983769 2.044858 2.389048 2.511449 1.736701 1.859169 1.687786 2.208791 1.888012 2.296982 1.965094 2.386165 2.317388 2.112400 1.748562 2.012568 1.777257 2.293152 2.671107 1.688825 1.810482 3.024488 2.132139 2.737975 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0.03615 0.04115 -0.01983 -0.01389 -0.00181 -0.01828 0.06911 0.07994 0.02398 0.03211 -0.00160 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13284 0.85875 0.99547 0.93905 1.00926 0.99835 1.25686 0.30061 0.30985 0.45874 1.17438 0.81373 0.76203 0.48786 0.96421 0.75455 0.83537 -0.03259 0.07494 0.18831 1.17438 0.81373 0.76203 0.48786 0.96421 0.75455 0.83537 -0.03253 0.07488 0.18831 1.17431 0.81389 0.74580 0.42274 0.90328 0.86918 0.83447 -0.13731 -0.07813 0.18102 1.17431 0.81389 0.74580 0.42274 0.90328 0.86918 0.83446 -0.13734 -0.07812 0.18105 1.17424 0.81411 0.71562 0.77468 0.85368 0.94158 0.88654 0.15718 0.30427 0.19098 1.17445 0.81388 0.75444 0.43266 0.87893 0.88612 0.78724 -0.06262 -0.12339 0.10624 1.17445 0.81388 0.75444 0.43265 0.87891 0.88615 0.78723 -0.06271 -0.12337 0.10631 1.17422 0.81421 0.72355 0.68090 0.86119 0.90752 0.92653 0.12106 0.16214 0.20648 1.17422 0.81421 0.72355 0.68090 0.86119 0.90751 0.92654 0.12106 0.16212 0.20650 1.17438 0.81404 0.74809 0.58185 0.88898 0.92640 0.79646 0.08593 0.17862 0.24829 1.17438 0.81404 0.74809 0.58185 0.88899 0.92641 0.79644 0.08596 0.17856 0.24831 1.17444 0.81417 0.75166 0.53110 0.90024 0.89784 0.77684 0.15230 -0.02100 0.23100 1.17444 0.81417 0.75166 0.53110 0.90028 0.89782 0.77682 0.15232 -0.02104 0.23101 1.17442 0.81416 0.75412 0.50445 0.88864 0.93383 0.78225 0.09429 0.06072 0.22086 1.17442 0.81416 0.75412 0.50445 0.88864 0.93384 0.78223 0.09420 0.06078 0.22089 0.50519 0.25792 0.51420 0.25829 0.50746 0.25050 0.50484 0.25201 0.50484 0.25201 0.50746 0.25050 0.51594 0.25153 0.51594 0.25153 0.51503 0.26409 0.51503 0.26409 0.51569 0.26164 0.51569 0.26164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.259781 -0.022782 -0.022784 0.270739 0.270737 -0.812874 0.352058 0.352063 -0.577790 -0.577791 -0.443027 -0.443028 -0.208592 -0.208593 -0.227731 -0.227730 0.236881 0.227510 0.242036 0.243149 0.243149 0.242036 0.232531 0.232531 0.220878 0.220879 0.222664 0.222664 0.00000 1.76753662e-04 -6.32688375e-01 -2.20220192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 -1.6081 -0.5597 1.7028 -77.6342 -92.5014 -95.5445 0.0034 0.0017 1.1128 10.9258 -3.9413 -6.9845 0.0034 0.0017 1.1128 0.0029 -29.4332 -36.2832 0.0242 16.4105 16.6146 0.0131 10.3256 -20.4391 0.0093 -3447.8515 -1137.9411 -277.0553 -0.2848 -0.1354 -0.2267 -91.9615 -0.1828 -83.7242 -727.5368 -702.9746 -241.1337 -29.8263 -0.0457 -0.1038 0 -652.9728772 6.336E-9 2.832E-5 8.1230842,-2.9302919,-5.1927923,0.0025474,0.0012954,0.8273351 C01 [X(C15H12O1)] 0.0001768 -0.6326884 -0.2202202 @ -0.000000127 -0.000057282 0.000000774 0.000117366 0.000034019 0.000009541 -0.000117728 0.000036438 0.000010451 -0.000058106 -0.000002834 -0.000028099 0.000059063 -0.000003959 -0.000028767 0.000000244 0.000001324 -0.000007331 0.000037164 -0.000012191 0.000014374 -0.000037521 -0.000011900 0.000014848 0.000068291 0.000012085 0.000026509 -0.000068831 0.000012084 0.000026323 -0.000024228 0.000002672 -0.000017753 0.000024094 0.000002577 -0.000017840 -0.000035399 -0.000021589 -0.000004948 0.000035483 -0.000021531 -0.000005035 0.000040102 -0.000000101 0.000009916 -0.000039998 -0.000000118 0.000009986 -0.000000048 0.000015718 -0.000000372 0.000000038 -0.000011021 0.000004871 0.000001667 0.000002957 0.000000549 -0.000012873 0.000005138 -0.000001969 0.000012986 0.000005123 -0.000001777 -0.000001667 0.000002759 0.000000695 -0.000006884 -0.000001726 -0.000010670 0.000007004 -0.000001749 -0.000010634 0.000009859 0.000012645 0.000008133 -0.000009936 0.000012574 0.000008038 0.000002830 -0.000006021 -0.000004881 -0.000002847 -0.000006090 -0.000004933 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,6,7,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;;s4s6;s5s6;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000152132 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,6,7,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;;s4s6;s5s6;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2130.inp" -scrdir="/scratch/" chk=000152132-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 000152132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000039 0.013431 0.004429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.002511e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.9998692929 184 432 184 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,6,7,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;;s4s6;s5s6;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517965 0.000000 1.517968 1.380120 0.000000 2.786369 1.353421 2.586349 0.000000 2.786371 2.586354 1.353420 3.519598 0.000000 4.054204 2.793160 2.793154 2.636047 2.636045 0.000000 3.837398 2.341745 3.039059 1.484907 3.431280 1.545802 0.000000 3.837401 3.039067 2.341743 3.431283 1.484907 1.545800 2.718703 0.000000 3.657704 2.576308 3.933228 1.521135 4.983944 4.026002 2.624446 4.928261 0.000000 3.657703 3.933230 2.576308 4.983941 1.521134 4.026001 4.928256 2.624447 6.400115 0.000000 5.089251 3.597968 4.383052 2.457653 4.692463 2.545920 1.379624 3.774443 2.944345 6.142150 0.000000 5.089252 4.383059 3.597965 4.692464 2.457653 2.545920 3.774441 1.379624 6.142152 2.944346 4.540051 0.000000 5.044042 3.820123 5.078345 2.534084 5.913919 4.456009 2.916585 5.528296 1.517585 7.363708 2.476346 6.554663 0.000000 5.044034 5.078342 3.820118 5.913910 2.534080 4.456009 5.528286 2.916584 7.363699 1.517585 6.554654 2.476347 8.112521 0.000000 5.583040 4.179929 5.237336 2.854457 5.791607 3.909828 2.487759 5.079871 2.524317 7.249180 1.466304 5.908271 1.367388 7.771972 0.000000 5.583034 5.237334 4.179922 5.791599 2.854453 3.909826 5.079861 2.487756 7.249172 2.524317 5.908263 1.466304 7.771973 1.367388 7.215242 0.000000 4.005286 2.854010 2.854008 2.868659 2.868663 1.112007 2.142956 2.142957 4.210873 4.210879 3.202455 3.202462 4.830267 4.830280 4.448519 4.448530 0.000000 5.154262 3.866048 3.866044 3.509530 3.509531 1.104790 2.144343 2.144343 4.745531 4.745533 2.577289 2.577292 4.870808 4.870812 4.038612 4.038615 1.775103 0.000000 3.491973 2.810692 4.099262 2.166425 5.234538 4.773386 3.439320 5.419308 1.108496 6.520709 3.822675 6.625963 2.165865 7.551786 3.309196 7.582903 5.014422 5.574180 0.000000 3.959784 3.017449 4.383605 2.171687 5.522807 4.516860 3.261925 5.527915 1.113596 6.937465 3.617351 6.807820 2.148977 8.003235 3.187572 7.938556 4.435679 5.239580 1.760388 0.000000 3.959801 4.383617 3.017461 5.522813 2.171688 4.516854 5.527913 3.261916 6.937474 1.113597 6.807818 3.617338 8.003248 2.148976 7.938564 3.187561 4.435682 5.239574 7.096797 7.326178 0.000000 3.491963 4.099259 2.810688 5.234536 2.166426 4.773389 5.419307 3.439329 6.520708 1.108497 6.625967 3.822689 7.551801 2.165868 7.582919 3.309205 5.014426 5.574188 6.451583 7.096781 1.760389 0.000000 5.955341 4.475446 5.053041 3.463354 5.101989 2.742959 2.145417 3.929947 4.038288 6.467626 1.096666 4.394033 3.443262 6.648849 2.210665 5.801724 3.469993 2.311013 4.910662 4.664618 7.139604 7.059914 0.000000 5.955344 5.053049 4.475444 5.101992 3.463354 2.742959 3.929948 2.145417 6.467630 4.038289 4.394036 1.096666 6.648859 3.443264 5.801734 2.210667 3.469996 2.311015 7.059910 7.139611 4.664602 4.910676 3.987810 0.000000 5.830252 4.743000 6.041026 3.528847 6.939057 5.552177 4.013277 6.609164 2.242800 8.363237 3.476017 7.624334 1.096816 9.136994 2.146031 8.819661 5.900372 5.940119 2.543870 2.614519 9.007884 8.479795 4.348578 7.704336 0.000000 5.830240 6.041018 4.742993 6.939044 3.528842 5.552176 6.609150 4.013276 8.363222 2.242800 7.624320 3.476017 9.136988 1.096815 8.819655 2.146031 5.900388 5.940124 8.479772 9.007866 2.614526 2.543865 7.704321 4.348579 10.142544 0.000000 6.662176 5.265926 6.284412 3.948538 6.752139 4.753513 3.453723 5.924691 3.520570 8.182166 2.207946 6.601031 2.137096 8.585847 1.096305 7.918538 5.335781 4.680328 4.216932 4.109660 8.907091 8.530814 2.509542 6.347378 2.474734 9.621713 0.000000 6.662167 6.284409 5.265918 6.752129 3.948534 4.753513 5.924680 3.453721 8.182155 3.520568 6.601021 2.207946 8.585844 2.137095 7.918535 1.096305 5.335796 4.680334 8.530792 8.907082 4.109650 4.216939 6.347366 2.509546 9.621716 2.474731 8.523807 0.000000 C15H12O 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 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,6,7,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;;s4s6;s5s6;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1206887 0.3627922 0.2870729 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6688 LenP2D= 22928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.33D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.756127188108 -652.827713858250 -0.071586670142 -652.808093946635 0.019619911615 -652.649053893628 0.159040053007 -652.955282238121 -0.306228344494 -652.971543936310 -0.016261698189 -652.972738357056 -0.001194420746 -652.972758457064 -0.000020100007 -652.972790542144 -0.000032085080 -652.972792768457 -0.000002226313 -652.972904968693 -0.000112200235 -652.972904728989 0.000000239703 -652.972905245451 -0.000000516461 -652.972905289180 -0.000000043729 -652.972905345438 -0.000000056258 -652.972905348381 -0.000000002943 -652.972905348603 -0.000000000222 -652.972905348646 -0.000000000043 -652.972905348637 0.000000000009 -652.972905349 19 6.496138452856e+02 -3.473989539221e+03 1.193402919294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022801. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.16D-15 1.15D-09 XBig12= 1.47D+03 3.50D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.16D-15 1.15D-09 XBig12= 3.95D+02 4.08D+00. 84 vectors produced by pass 2 Test12= 8.16D-15 1.15D-09 XBig12= 2.45D+00 2.22D-01. 84 vectors produced by pass 3 Test12= 8.16D-15 1.15D-09 XBig12= 2.86D-03 1.38D-02. 60 vectors produced by pass 4 Test12= 8.16D-15 1.15D-09 XBig12= 7.17D-07 7.32D-05. 9 vectors produced by pass 5 Test12= 8.16D-15 1.15D-09 XBig12= 4.28D-11 5.32D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.15D-09 XBig12= 5.87D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.421 0.000 174.762 0.000 1.504 84.883 635.766 0.000 445.187 0.000 12.185 146.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1609.900S Sat Sep 2 12:52:56 2017 -18.81126 -9.96205 -9.96162 -9.92955 -9.92953 -9.92596 -9.92595 -9.91691 -9.91691 -9.91460 -9.90916 -9.90916 -9.90606 -9.90605 -9.90440 -9.90440 -0.98305 -0.78988 -0.77447 -0.72224 -0.70412 -0.69822 -0.68431 -0.64021 -0.61031 -0.59795 -0.54708 -0.54570 -0.52191 -0.48919 -0.46771 -0.44173 -0.43477 -0.41490 -0.41255 -0.40250 -0.39324 -0.38659 -0.38268 -0.37198 -0.37054 -0.36021 -0.35807 -0.34326 -0.32556 -0.31075 -0.30634 -0.30548 -0.28317 -0.27830 -0.27391 -0.24282 -0.23638 -0.18000 -0.16393 -0.08893 -0.06374 -0.02725 0.00170 0.01510 0.03428 0.04986 0.06641 0.09524 0.10055 0.10526 0.11670 0.11777 0.12200 0.13037 0.13305 0.14211 0.15039 0.15658 0.16209 0.18250 0.18307 0.18713 0.18755 0.19753 0.20543 0.22790 0.23715 0.24013 0.24187 0.25622 0.25972 0.27772 0.27951 0.28295 0.29437 0.29775 0.30274 0.30927 0.32892 0.33197 0.33247 0.33872 0.34224 0.34997 0.36047 0.36167 0.36935 0.37731 0.39019 0.39038 0.39737 0.41664 0.42525 0.43302 0.43303 0.45191 0.45331 0.46037 0.46058 0.47949 0.48808 0.49506 0.50105 0.50369 0.52266 0.54729 0.55418 0.57254 0.58356 0.58923 0.61063 0.62908 0.63564 0.64405 0.66750 0.66886 0.70237 0.70690 0.71398 0.74937 0.77675 0.81016 0.81569 0.83416 0.88082 0.90470 0.90931 0.92296 0.93896 0.95225 0.98005 0.99367 1.01006 1.01369 1.05563 1.07039 1.07948 1.09160 1.11466 1.12942 1.13213 1.14261 1.18440 1.20423 1.22751 1.24109 1.31286 1.33197 1.37166 1.45896 1.45960 1.66791 22.26172 22.43790 22.46657 22.53894 22.55401 22.59244 22.61557 22.63203 22.65432 22.67903 22.68599 22.71318 22.75488 22.75536 22.79468 41.49430 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.259798 -0.022544 -0.022545 0.270625 0.270623 -0.812745 0.351754 0.351759 -0.577741 -0.577742 -0.442865 -0.442866 -0.208641 -0.208641 -0.227725 -0.227724 0.236863 0.227524 0.242018 0.243127 0.243127 0.242018 0.232518 0.232519 0.220884 0.220885 0.222668 0.222667 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.259798 -0.022544 -0.022545 0.270625 0.270623 -0.348358 0.351754 0.351759 -0.092596 -0.092598 -0.210346 -0.210347 0.012243 0.012243 -0.005058 -0.005056 0.00000 -7.98489995e-06 -6.63953156e-01 8.92549530e-02 2.92421209e+02 4.35050889e-05 1.74762322e+02 -4.55181408e-05 1.50398143e+00 8.48832856e+01 -5.3287 -0.0003 0.0003 0.0006 1.5408 2.5009 56.5294 58.6262 86.9658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.5084 58.6175 86.9540 166.5634 169.4184 212.9021 242.0738 262.2478 307.0018 332.4896 347.9566 375.2984 427.2380 434.0359 481.8639 492.6735 518.8760 525.2176 546.9197 603.7332 631.9077 653.0546 663.5113 710.7177 712.3978 760.9415 775.3858 854.7307 861.4888 868.4693 914.7850 928.5232 933.8116 935.3297 946.0697 948.9193 974.4048 974.4175 1017.1368 1051.0310 1079.9491 1116.7720 1165.0541 1165.8451 1175.8768 1184.0594 1205.3531 1207.9510 1241.9783 1248.0913 1295.9292 1321.4772 1338.5690 1359.0248 1369.6415 1393.0847 1401.4290 1441.9442 1442.4434 1443.3968 1575.5996 1576.7909 1623.8617 1642.7015 1643.2235 1911.6225 2923.3711 2923.5680 2948.2532 2992.0950 2992.1268 3046.8551 3116.7602 3117.0563 3128.8408 3129.4744 3152.3758 3152.8209 4.5066 2.8586 2.8132 3.1186 4.3094 3.7800 4.7478 4.4974 2.8977 6.0479 7.9803 2.9788 4.3251 5.9102 3.3914 3.7603 6.8566 2.7259 5.6312 3.4044 5.5606 7.2944 4.6929 1.2790 1.2604 4.9561 4.0472 4.3610 1.7350 1.5796 2.1686 2.3020 2.9208 1.9025 3.9892 2.5120 1.3081 1.3150 2.6824 2.1307 4.9759 3.2083 1.1881 1.2933 1.2225 1.1024 1.1483 2.0993 1.8846 1.9608 1.4983 1.5760 2.1286 2.0491 1.4968 1.8737 1.8066 1.0924 1.0915 1.0867 8.2557 7.5092 10.6686 5.7793 5.9115 11.9219 1.0696 1.0696 1.0660 1.0880 1.0880 1.0927 1.0851 1.0850 1.0907 1.0909 1.1002 1.1002 0.0085 0.0058 0.0125 0.0510 0.0729 0.1009 0.1639 0.1822 0.1609 0.3939 0.5693 0.2472 0.4651 0.6560 0.4640 0.5378 1.0876 0.4430 0.9924 0.7311 1.3082 1.8329 1.2173 0.3806 0.3769 1.6908 1.4337 1.8771 0.7587 0.7019 1.0692 1.1694 1.5006 0.9806 2.1037 1.3327 0.7318 0.7356 1.6351 1.3867 3.4192 2.3575 0.9501 1.0357 0.9959 0.9106 0.9830 1.8048 1.7127 1.7996 1.4826 1.6215 2.2471 2.2298 1.6544 2.1425 2.0905 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