Gaussian 09 GINC-KIMIK2026 CBGUSER 000052897 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:14,13,12,8,11,9,10,7,6,4,15,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s3s6;s8;s6;s7s10;s7;s10;s1s2s11;s8;s3;s9;s11;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1866.inp" -scrdir="/scratch/" chk=000052897.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 000052897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 11 12 13 13 13 14 14 14 15 28 15 5 9 17 5 6 8 7 9 11 12 13 10 16 18 12 14 15 19 20 21 22 23 24 25 26 27 1.3565 0.9809 1.2247 1.3768 1.3689 1.0104 1.3966 1.423 1.4092 1.3994 1.3758 1.4768 1.3978 1.4922 1.3996 1.0867 1.0812 1.3934 1.4929 1.5132 1.0954 1.0963 1.0887 1.0951 1.0935 1.0952 1.0944 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 9 5 5 6 3 3 4 4 4 9 5 5 12 4 4 10 3 3 6 8 8 12 6 6 6 15 15 19 7 7 10 7 7 7 22 22 23 10 10 10 25 25 26 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 28 9 17 17 6 8 8 4 7 7 9 11 11 12 13 13 10 16 16 6 18 18 12 14 14 15 19 20 19 20 20 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 11 11 111.9014 110.1805 125.2458 124.5736 107.0687 118.7647 134.1666 107.1046 130.227 122.6685 107.7125 126.5309 125.7565 117.5428 122.8083 119.6489 119.1946 120.2514 120.554 107.9337 120.4592 131.607 120.7855 119.4938 119.7207 111.6172 110.6952 109.9997 108.2755 108.0282 108.1132 121.044 119.2928 119.6631 110.0585 112.6515 110.074 107.6357 108.7201 107.5794 110.0467 111.1072 111.2263 108.7464 108.6598 106.953 123.2328 112.8268 123.905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 9 9 17 17 5 5 17 17 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 11 11 4 4 4 9 9 9 5 5 13 13 5 5 5 12 12 12 4 4 16 16 8 8 14 14 8 8 8 12 12 12 6 6 19 19 20 20 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 5 5 5 5 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 2 11 4 7 4 7 6 18 6 18 3 7 3 7 9 11 9 11 10 16 10 16 12 13 12 13 3 18 3 18 15 19 20 15 19 20 10 21 10 21 22 23 24 22 23 24 12 14 12 14 7 21 7 21 25 26 27 25 26 27 1 2 1 2 1 2 0.7835 178.695 0.0021 179.998 -179.9992 -0.0033 -0.0054 179.9674 179.9959 -0.0313 0.0019 -179.9943 179.9958 -0.0004 -0.0052 179.9861 -179.9977 -0.0064 0.0075 -179.9555 179.9994 0.0363 179.9992 -0.0205 -0.0055 179.9748 0.0065 -179.9622 -179.9849 0.0465 90.0111 -30.6714 -150.0884 -89.9991 149.3184 29.9013 0.0044 179.8697 -179.9766 -0.1113 -119.588 0.535 120.5972 60.3919 -179.4851 -59.4229 -0.0087 -179.9857 179.9542 -0.0228 0.0027 -179.8622 179.9796 0.1148 91.6608 -147.8375 -28.8098 -88.3165 32.1852 151.2129 177.081 -5.0238 -60.8329 117.0623 56.0262 -126.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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= 6786 NPrTT= 34807 LenC2= 6263 LenP2D= 21240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.06D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00103 0.00139 0.00358 0.00468 0.01593 0.01626 0.01683 0.01944 0.01992 0.02079 0.02091 0.02144 0.02193 0.02225 0.02257 0.03466 0.03612 0.04712 0.05832 0.06425 0.07134 0.07196 0.07217 0.07276 0.09836 0.13118 0.14432 0.15378 0.15760 0.15896 0.15993 0.16004 0.16008 0.16022 0.16089 0.16171 0.16540 0.19842 0.21651 0.22406 0.23249 0.23640 0.24350 0.24753 0.25177 0.25359 0.27220 0.28869 0.32348 0.33243 0.33641 0.33991 0.34164 0.34200 0.34232 0.34294 0.34333 0.34388 0.34845 0.35137 0.35597 0.35939 0.36339 0.37430 0.39934 0.41250 0.42315 0.43840 0.45458 0.45885 0.46210 0.46257 0.47956 0.50090 0.51164 0.54353 0.85365 RFO step: Lambda=-8.70031445D-09. 1 2 0.00048524 0.00000018 0.00000017 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.65753 1.88240 2.36042 2.65141 2.64681 1.92198 2.71230 2.74738 2.68672 2.67966 2.63698 2.85986 2.66352 2.86713 2.66236 2.07030 2.05692 2.70916 2.87367 2.88179 2.08548 2.08480 2.07529 2.09444 2.09433 2.08411 2.09188 2.09161 2.08563 1.90448 1.90529 2.18995 2.18790 1.87008 2.08034 2.33277 1.87289 2.26516 2.14513 1.86717 2.21542 2.20059 2.02260 2.12085 2.13973 2.08236 2.09881 2.10191 1.90933 2.11807 2.25576 2.08808 2.11140 2.08369 1.94559 1.93171 1.92092 1.89844 1.86852 1.89692 2.14784 2.06730 2.06804 1.95032 1.95006 1.93730 1.87412 1.87385 1.87428 1.94532 1.94547 1.94330 1.86806 1.87868 1.87937 2.12766 1.94281 2.21260 -0.04270 3.08356 -0.00263 3.13652 -3.13495 0.00420 -0.00131 3.13390 3.13102 -0.01695 0.00540 -3.13396 -3.13852 0.00531 -0.00618 3.14024 3.13822 0.00145 -0.00699 3.11917 3.13154 -0.02549 -3.13914 0.00183 -0.00032 3.14065 0.00465 -3.12990 3.14147 0.00692 1.34125 -0.77419 -2.87134 -1.79464 2.37311 0.27595 -0.00297 -3.14126 3.13924 0.00096 -1.05260 1.04775 3.13936 2.08834 -2.09450 -0.00290 0.00390 -3.14070 -3.12223 0.01635 0.00123 3.13951 -3.13741 0.00088 2.08434 -2.11279 -0.01373 -1.06025 1.02580 3.12486 -1.67629 1.44905 0.45842 -2.69942 2.50523 -0.65261 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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-0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00006 0.00000 -0.00005 0.00005 0.00001 -0.00005 0.00004 0.00000 0.00017 -0.00017 0.00000 -0.00009 0.00009 0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00005 0.00002 -0.00002 0.00000 0.00004 0.00003 0.00001 -0.00010 0.00005 -0.00002 -0.00002 0.00003 0.00000 -0.00004 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00002 -0.00008 0.00008 0.00008 -0.00057 -0.00057 -0.00009 0.00010 0.00056 0.00074 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00004 0.00005 0.00005 0.00006 0.00000 -0.00005 0.00000 -0.00006 0.00006 -0.00014 0.00008 -0.00013 -0.00047 -0.00038 -0.00038 -0.00048 -0.00040 -0.00039 0.00002 0.00002 0.00008 0.00007 -0.00041 -0.00043 -0.00042 -0.00047 -0.00049 -0.00048 -0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00006 -0.00005 -0.00025 -0.00024 -0.00024 -0.00021 -0.00020 -0.00020 -0.00019 -0.00026 -0.00021 -0.00027 -0.00026 -0.00032 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00006 0.00006 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00005 0.00010 0.00002 -0.00008 -0.00018 -0.00028 -0.00003 -0.00004 0.00018 0.00017 0.00000 0.00009 -0.00008 0.00001 -0.00001 -0.00009 0.00008 0.00000 0.00007 -0.00003 -0.00003 -0.00014 0.00003 0.00012 -0.00009 0.00001 0.00003 0.00004 0.00011 0.00012 -0.00012 -0.00021 -0.00019 -0.00022 -0.00031 -0.00028 0.00009 0.00007 0.00000 -0.00003 0.00025 0.00027 0.00026 0.00035 0.00037 0.00036 -0.00006 -0.00008 0.00004 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 0.00000 0.00006 0.00007 0.00013 0.00008 0.00014 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 -0.00002 -0.00004 0.00006 0.00003 -0.00006 0.00003 0.00001 0.00022 -0.00022 0.00000 -0.00007 0.00007 0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00005 0.00002 -0.00001 0.00000 0.00004 0.00005 -0.00005 -0.00005 0.00002 -0.00003 -0.00002 0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00005 0.00003 0.00002 0.00010 0.00000 -0.00075 -0.00086 -0.00012 0.00006 0.00073 0.00091 -0.00004 0.00005 -0.00011 -0.00002 -0.00003 -0.00012 0.00006 -0.00004 0.00011 0.00002 0.00001 -0.00007 0.00003 0.00006 -0.00009 -0.00005 0.00009 -0.00011 0.00019 -0.00001 -0.00059 -0.00059 -0.00056 -0.00070 -0.00071 -0.00068 0.00012 0.00008 0.00008 0.00005 -0.00016 -0.00016 -0.00016 -0.00012 -0.00012 -0.00012 -0.00008 -0.00005 0.00001 0.00004 -0.00004 0.00000 -0.00007 -0.00003 -0.00027 -0.00027 -0.00025 -0.00024 -0.00024 -0.00022 -0.00020 -0.00020 -0.00013 -0.00014 -0.00018 -0.00018 2.65755 1.88240 2.36042 2.65142 2.64679 1.92199 2.71231 2.74736 2.68674 2.67967 2.63702 2.85987 2.66351 2.86713 2.66235 2.07031 2.05692 2.70918 2.87369 2.88178 2.08550 2.08479 2.07529 2.09444 2.09434 2.08411 2.09188 2.09161 2.08564 1.90447 1.90526 2.18994 2.18795 1.87006 2.08030 2.33283 1.87292 2.26511 2.14516 1.86718 2.21563 2.20037 2.02260 2.12078 2.13980 2.08237 2.09878 2.10192 1.90934 2.11811 2.25571 2.08810 2.11139 2.08369 1.94563 1.93177 1.92087 1.89839 1.86855 1.89690 2.14783 2.06733 2.06802 1.95029 1.95005 1.93731 1.87414 1.87386 1.87428 1.94531 1.94548 1.94329 1.86806 1.87868 1.87938 2.12767 1.94275 2.21265 -0.04267 3.08358 -0.00253 3.13652 -3.13571 0.00334 -0.00143 3.13396 3.13175 -0.01604 0.00536 -3.13391 -3.13863 0.00529 -0.00621 3.14011 3.13828 0.00141 -0.00688 3.11919 3.13155 -0.02556 -3.13912 0.00190 -0.00041 3.14060 0.00474 -3.13001 -3.14152 0.00691 1.34066 -0.77478 -2.87191 -1.79534 2.37240 0.27528 -0.00286 -3.14117 3.13933 0.00101 -1.05276 1.04759 3.13919 2.08821 -2.09462 -0.00302 0.00382 -3.14075 -3.12223 0.01639 0.00119 3.13951 -3.13747 0.00084 2.08407 -2.11306 -0.01399 -1.06049 1.02557 3.12464 -1.67649 1.44885 0.45829 -2.69956 2.50506 -0.65279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.002363 0.000485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.154799e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 11 12 13 13 13 14 14 14 15 28 15 5 9 17 5 6 8 7 9 11 12 13 10 16 18 12 14 15 19 20 21 22 23 24 25 26 27 1.4063 0.9961 1.2491 1.4031 1.4006 1.0171 1.4353 1.4539 1.4217 1.418 1.3954 1.5134 1.4095 1.5172 1.4089 1.0956 1.0885 1.4336 1.5207 1.525 1.1036 1.1032 1.0982 1.1083 1.1083 1.1029 1.107 1.1068 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 9 5 5 6 3 3 4 4 4 9 5 5 12 4 4 10 3 3 6 8 8 12 6 6 6 15 15 19 7 7 10 7 7 7 22 22 23 10 10 10 25 25 26 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 28 9 17 17 6 8 8 4 7 7 9 11 11 12 13 13 10 16 16 6 18 18 12 14 14 15 19 20 19 20 20 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 11 11 109.1184 109.1649 125.4751 125.3577 107.1476 119.1945 133.6577 107.3089 129.7842 122.9068 106.9809 126.9341 126.0844 115.8865 121.5157 122.5977 119.3105 120.2531 120.4305 109.3965 121.3566 129.2456 119.6383 120.9745 119.3869 111.4743 110.6789 110.0606 108.7724 107.0585 108.6856 123.0622 118.4477 118.4898 111.7448 111.7303 110.9992 107.3794 107.3639 107.3883 111.4588 111.4673 111.3428 107.032 107.6402 107.6802 121.9059 111.3148 126.7727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 9 9 17 17 5 5 17 17 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 11 11 4 4 4 9 9 9 5 5 13 13 5 5 5 12 12 12 4 4 16 16 8 8 14 14 8 8 8 12 12 12 6 6 19 19 20 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 15 15 5 5 5 5 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 2 11 4 7 4 7 6 18 6 18 3 7 3 7 9 11 9 11 10 16 10 16 12 13 12 13 3 18 3 18 15 19 20 15 19 20 10 21 10 21 22 23 24 22 23 24 12 14 12 14 7 21 7 21 25 26 27 25 26 27 1 2 1 2 1 -2.4467 176.6749 -0.1509 179.7095 -179.6197 0.2407 -0.0752 179.559 179.3944 -0.9714 0.3094 -179.5628 -179.8238 0.304 -0.354 179.9223 179.8068 0.083 -0.4002 178.7154 179.4238 -1.4605 -179.8596 0.1049 -0.0184 179.9462 0.2665 -179.3301 -180.0068 0.3966 76.848 -44.3578 -164.5158 -102.8251 135.9691 15.8111 -0.1704 -179.9809 179.8654 0.055 -60.3093 60.0319 179.8719 119.6528 -120.006 -0.166 0.2233 -179.9489 -178.8907 0.937 0.0704 179.8808 -179.7601 0.0503 119.4237 -121.054 -0.7868 -60.7481 58.7742 179.0413 -96.0446 83.0245 26.2657 -154.6652 143.5393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:14,13,12,8,11,9,10,7,6,4,15,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s3s6;s8;s6;s7s10;s7;s10;s1s2s11;s8;s3;s9;s11;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271801 0.000000 5.716031 4.285662 0.000000 4.632932 3.427534 2.230916 0.000000 5.783393 4.300015 1.376787 1.396568 0.000000 3.681251 2.765435 2.219621 1.422990 2.267580 0.000000 6.996422 5.404993 2.518414 2.453272 1.399397 3.611926 0.000000 4.987750 3.958358 3.557655 1.409159 2.414576 2.608619 2.830617 0.000000 4.555393 3.449828 1.368912 2.260337 2.251627 1.375839 3.621585 3.655224 0.000000 6.335983 5.117741 4.121513 2.422528 2.763900 3.812585 2.429899 1.399596 4.612560 0.000000 2.392194 2.420135 3.651251 2.589946 3.703260 1.476832 4.988100 3.288618 2.539409 4.667045 0.000000 7.209048 5.730536 3.722968 2.800330 2.391924 4.194004 1.397829 2.428332 4.597090 1.393409 5.355810 0.000000 8.267264 6.557929 3.103713 3.830922 2.539259 4.791642 1.492197 4.322563 4.434296 3.788400 6.241326 2.498848 0.000000 7.086619 6.064051 5.612334 3.789760 4.256792 5.099574 3.790566 2.499013 6.034386 1.492910 5.706234 2.496601 4.992993 0.000000 1.356546 1.224695 4.429239 3.404274 4.479302 2.473315 5.697707 3.929727 3.358743 5.256514 1.513177 5.999009 6.936072 6.176701 0.000000 4.465750 3.842651 4.401047 2.170181 3.404185 2.949250 3.917326 1.086722 4.213469 2.164765 3.116176 3.413591 5.409205 2.711525 3.634327 0.000000 6.578357 5.087658 1.010365 3.207046 2.126475 3.190775 2.873924 4.477101 2.112931 4.867752 4.577146 4.227804 2.947359 6.355988 5.303734 5.372205 0.000000 4.707086 3.820251 2.131544 3.326709 3.266308 2.244428 4.588026 4.705850 1.081200 5.693551 2.982364 5.643624 5.217414 7.110230 3.668985 5.184344 2.492355 0.000000 2.656313 3.086730 4.305279 2.773332 4.066578 2.127051 5.200469 3.028367 3.373761 4.410169 1.095406 5.313246 6.563346 5.239188 2.128189 2.568150 5.278286 3.937669 0.000000 2.617558 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13228 0.85945 0.95104 0.86634 1.07112 1.22480 1.18419 0.26869 0.45784 0.37981 1.13249 0.85919 0.97611 0.83759 1.23457 1.05673 1.10413 0.41316 0.37291 0.22068 1.15906 0.83116 0.82839 0.69649 1.00009 1.00113 1.15181 0.11550 0.15084 0.43657 1.17423 0.81375 0.75368 0.41847 0.90940 0.93787 0.81778 -0.10359 -0.08984 0.19336 1.17422 0.81378 0.75668 0.31002 0.95054 0.83346 0.85970 0.02419 0.06965 0.20424 1.17419 0.81397 0.74279 0.33304 0.89945 0.89970 0.85994 -0.16968 -0.12361 0.18796 1.17429 0.81396 0.75189 0.33698 0.89957 0.92423 0.79866 -0.15044 -0.14202 0.19709 1.17429 0.81395 0.74352 0.57232 0.92034 0.92273 0.80208 0.21070 0.21480 0.26204 1.17429 0.81410 0.75306 0.50549 0.82629 0.96598 0.83631 0.14774 0.16174 0.24456 1.17433 0.81399 0.75709 0.33494 0.91825 0.91020 0.78299 -0.25140 -0.14635 0.18332 1.17413 0.81412 0.72303 0.70104 0.90439 0.94207 0.89125 0.13894 0.23893 0.15398 1.17430 0.81395 0.74438 0.57294 0.92496 0.91834 0.80836 0.23495 0.12141 0.25813 1.17414 0.81428 0.72462 0.71360 0.91592 0.90648 0.93355 0.19972 0.19093 0.23338 1.17415 0.81428 0.72502 0.71887 0.93331 0.89298 0.92879 0.24294 0.17407 0.23345 1.17461 0.81397 0.81060 0.20315 0.80018 0.73544 0.92053 0.09146 0.16897 0.11111 0.52159 0.24214 0.49935 0.20074 0.51863 0.21435 0.51072 0.22423 0.51082 0.23294 0.52049 0.23988 0.51206 0.24975 0.51937 0.28615 0.51180 0.24789 0.51357 0.25524 0.51491 0.26571 0.51500 0.26092 0.47806 0.14415 0.1181 -1.8254 0.8567 2.0199 -74.4012 -73.0156 -94.1171 -3.5887 -1.4662 -0.4518 6.1101 7.4957 -13.6058 -3.5887 -1.4662 -0.4518 -47.6686 -37.5864 4.1229 -6.7692 6.1300 -27.7175 -3.0706 0.6198 -2.7131 11.4708 -2725.9306 -1167.0920 -287.4020 -78.0119 170.6460 -21.0312 -7.6771 1.0500 -1.2469 -681.2294 -561.8657 -267.6780 -58.8537 13.2017 -7.4627 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 0 190.13389999999993 AuxInfo=1/0/N:14,13,12,8,11,9,10,7,6,4,15,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s3s6;s8;s6;s7s10;s7;s10;s1s2s11;s8;s3;s9;s11;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322652 0.000000 5.363834 4.978841 0.000000 3.627394 4.213362 2.286248 0.000000 4.954047 5.159357 1.403063 1.435285 0.000000 3.285932 3.260780 2.281927 1.453850 2.324689 0.000000 5.936716 6.380218 2.554525 2.506436 1.418017 3.687065 0.000000 3.491713 4.788693 3.625340 1.421750 2.464172 2.643666 2.899602 0.000000 4.522937 3.891829 1.400634 2.290396 2.284875 1.395431 3.673610 3.696853 0.000000 4.734408 6.053704 4.192890 2.442828 2.811663 3.860525 2.499328 1.408860 4.665005 0.000000 2.421223 2.483216 3.747786 2.654841 3.798215 1.513372 5.102007 3.349631 2.593285 4.739373 0.000000 5.798971 6.720767 3.754568 2.813839 2.396368 4.237129 1.409475 2.457199 4.629150 1.433626 5.435488 0.000000 7.345866 7.524542 3.116377 3.897107 2.561638 4.868021 1.517220 4.416798 4.476261 3.899084 6.357338 2.567632 0.000000 5.323707 7.011763 5.712920 3.848031 4.331639 5.185332 3.869955 2.550017 6.122224 1.520681 5.815963 2.550944 5.115113 0.000000 1.406306 1.249083 4.575314 3.359823 4.526977 2.511092 5.729610 3.781412 3.516895 5.121685 1.524975 5.929503 7.011087 6.033427 0.000000 2.794356 4.529354 4.474962 2.188865 3.462029 2.979354 3.995041 1.095558 4.256280 2.179143 3.163781 3.455735 5.512217 2.769829 3.410490 0.000000 6.335550 5.762831 1.017070 3.269815 2.158553 3.258723 2.912464 4.553609 2.155206 4.950954 4.678170 4.269613 2.951913 6.463964 5.485118 5.454108 0.000000 5.076159 3.995665 2.175593 3.358776 3.313235 2.248078 4.656618 4.746349 1.088477 5.751986 2.999576 5.689759 5.277436 7.201731 3.870447 5.218555 2.557594 0.000000 2.464009 3.299750 4.382580 2.900136 4.190030 2.165122 5.362533 3.213792 3.381928 4.594416 1.103587 5.477490 6.711911 5.484839 2.150959 2.788744 5.346731 3.881572 0.000000 3.258827 2.679123 4.074202 3.520369 4.452182 2.157032 5.830165 4.380602 2.731444 5.746022 1.103226 6.328430 6.953448 6.872651 2.128311 4.242142 4.877826 2.725430 1.793078 0.000000 6.766875 7.754285 4.686655 3.911841 3.396280 5.333562 2.160404 3.440879 5.667888 2.182502 6.526050 1.098198 2.767704 2.727511 6.979276 4.349803 5.062239 6.709436 6.531070 7.425213 0.000000 7.845983 7.931790 3.135885 4.263621 2.900387 5.056445 2.185477 4.934680 4.492194 4.550223 6.547948 3.301552 1.108328 5.799598 7.396158 6.013079 2.779798 5.176733 6.877696 7.014875 3.537172 0.000000 7.498317 7.391934 3.133304 4.262566 2.898330 5.057943 2.185250 4.932849 4.491799 4.550327 6.550429 3.303325 1.108269 5.799274 7.057022 6.005442 2.779922 5.173845 7.064657 7.088425 3.539904 1.786182 0.000000 8.040127 8.403429 4.193296 4.678049 3.471710 5.795487 2.171987 4.925063 5.527495 4.108845 7.248932 2.676432 1.102864 5.067993 7.848603 6.000953 4.052222 6.363731 7.519551 7.916538 2.414898 1.781652 1.781884 0.000000 6.228824 7.937337 6.216673 4.492400 4.837374 5.840755 4.219337 3.281713 6.711915 2.183922 6.510191 2.876878 5.315369 1.106975 6.902402 3.537763 6.903752 7.789696 6.082056 7.520355 2.792399 5.876242 6.143268 5.133215 0.000000 5.811476 7.419740 6.215110 4.499429 4.834464 5.853904 4.207580 3.291005 6.718362 2.183920 6.531169 2.863599 5.297409 1.106832 6.560249 3.545458 6.899912 7.795192 6.312788 7.606728 2.768992 6.124462 5.861832 5.109298 1.779952 0.000000 4.772187 6.709372 6.176532 4.070982 4.865988 5.232842 4.675983 2.653592 6.350168 2.179954 5.574430 3.475635 6.030913 1.103668 5.676703 2.410803 7.024246 7.393428 5.113221 6.648394 3.801955 6.680323 6.674819 6.087392 1.784360 1.784700 0.000000 0.996124 2.396076 6.020701 4.375929 5.617160 4.083610 6.530983 4.186183 5.220022 5.303232 3.286883 6.353603 7.902830 5.777065 1.971695 3.510092 6.953732 5.723186 3.440862 4.026064 7.266809 8.488881 7.963064 8.561759 6.753301 6.107230 5.196672 0.000000 0.8898181 0.4261544 0.3092118 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= 172 172 173 173 173 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 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= 6786 NPrTT= 34807 LenC2= 6265 LenP2D= 21196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.40D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.075885408307 -669.072545189322 0.003340218985 -669.305660385934 -0.233115196612 -669.120348822637 0.185311563297 -669.399722883906 -0.279374061269 -669.423236024016 -0.023513140110 -669.425885550776 -0.002649526760 -669.426026669551 -0.000141118775 -669.426042222849 -0.000015553298 -669.426046582456 -0.000004359607 -669.426121759506 -0.000075177050 -669.426121907382 -0.000000147876 -669.426121958024 -0.000000050642 -669.426122030520 -0.000000072496 -669.426122048769 -0.000000018249 -669.426122049355 -0.000000000586 -669.426122049419 -0.000000000064 -669.426122049427 -0.000000000008 -669.426122049 18 6.672677162380e+02 -3.467207875881e+03 1.177917248956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.64620671e-02 -7.18162347e-01 3.37044322e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024578633 0.009219951 0.020873488 0.006465626 -0.003681649 -0.040750912 0.017089386 -0.028173582 -0.006919389 -0.006548058 0.022630809 0.003308527 0.021700658 -0.006116548 -0.005552978 -0.014912714 0.004907782 0.008915958 0.006841606 -0.002062106 -0.001013479 -0.004555252 -0.001252178 0.001447659 -0.010361893 -0.006834417 0.002796867 -0.015090687 0.015915199 0.002206154 -0.007305862 -0.001561624 0.002786946 0.005443832 -0.012764631 -0.001956631 0.002309748 -0.005983444 -0.001144776 0.001562249 0.007361369 -0.002738140 0.018060889 -0.002509774 0.017076148 -0.003445810 0.006050334 0.000324992 0.003101217 -0.004885939 -0.001204611 -0.005331731 -0.001766882 0.000929367 -0.002554310 0.005237508 0.005385003 -0.005714387 0.000413848 0.005703453 0.005424007 0.001062068 -0.001625432 0.006836871 -0.001759983 0.002430385 -0.001100588 -0.007562180 -0.000462064 0.005058586 -0.001020296 -0.005170134 0.003947871 0.005838021 0.006090164 0.006050780 0.002093102 -0.002043392 -0.003931870 0.004822814 0.000871946 -0.004461531 0.002382427 -0.010565118 0.040750912 0.009682032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.443283269791 -669.443320886839 -0.000037617048 -669.443330742495 -0.000009855656 -669.443330758492 -0.000000015997 -669.443330903429 -0.000000144938 -669.443330970299 -0.000000066869 -669.443330994152 -0.000000023853 -669.443330994754 -0.000000000602 -669.443330994789 -0.000000000035 -669.443330994828 -0.000000000039 -669.443330994814 0.000000000014 -669.443330995 11 6.661865255442e+02 -3.443032019926e+03 1.166367820012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.808497 -18.763438 -14.041946 -10.035305 -9.931396 -9.928973 -9.919204 -9.910981 -9.905333 -9.900059 -9.897864 -9.897576 -9.889980 -9.888020 -9.881861 -1.012694 -0.932925 -0.894966 -0.764038 -0.737451 -0.700135 -0.681777 -0.649710 -0.620010 -0.612283 -0.563375 -0.541050 -0.526194 -0.498567 -0.475407 -0.438749 -0.432025 -0.417927 -0.405405 -0.404497 -0.387653 -0.384001 -0.368566 -0.366058 -0.360057 -0.355018 -0.348975 -0.343208 -0.333772 -0.332749 -0.319232 -0.299780 -0.286398 -0.277244 -0.272603 -0.241518 -0.224314 -0.189755 -0.175030 -0.051454 -0.034242 -0.005273 0.027977 0.038076 0.046489 0.096961 0.103173 0.104943 0.112728 0.113997 0.119920 0.135233 0.140608 0.145242 0.155953 0.159622 0.166984 0.171442 0.179291 0.183255 0.185769 0.191285 0.197015 0.208515 0.226295 0.236752 0.245389 0.251304 0.258147 0.265677 0.268072 0.277629 0.285077 0.292442 0.306077 0.308776 0.327312 0.334777 0.340754 0.360835 0.365003 0.375440 0.382724 0.391805 0.395723 0.403532 0.410974 0.414239 0.427052 0.432422 0.442600 0.458057 0.463460 0.477617 0.483709 0.497434 0.514183 0.522646 0.537461 0.544915 0.561515 0.595824 0.599646 0.606829 0.629399 0.647735 0.656006 0.666103 0.709047 0.726651 0.734167 0.754678 0.788214 0.812789 0.822438 0.835884 0.839675 0.858458 0.878709 0.903103 0.910895 0.929584 0.956654 0.975661 0.993508 0.999185 1.025371 1.058293 1.062562 1.081098 1.099905 1.110863 1.123548 1.136921 1.150346 1.183690 1.209816 1.262530 1.283164 1.307288 1.312630 1.325387 1.421871 1.475962 1.597383 1.659431 22.300931 22.434015 22.527179 22.571472 22.602783 22.632232 22.641772 22.653630 22.685835 22.736155 22.764269 22.826304 31.500819 41.446493 41.520126 29.116390 29.117191 22.045393 15.957861 15.955568 15.952937 15.955380 15.955409 15.954729 15.956374 15.956155 15.952436 15.954598 15.953943 15.956089 2.513774 2.860359 1.819379 1.537763 1.556554 1.511489 1.580649 1.648291 1.465113 1.523219 1.828719 1.476548 1.553468 1.591653 1.327725 1.606036 1.402778 1.403931 1.706883 1.786422 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2.762771 2.803044 2.858850 2.735192 3.067458 2.983660 2.701759 2.787041 2.685880 2.777267 2.722089 2.947829 3.846915 4.754486 5.130723 57.411626 57.399925 57.406559 57.414780 57.412287 57.393156 57.392971 57.394452 57.399336 57.396385 57.393988 57.383342 80.072676 105.854921 105.844406 6.661865255442D+02 PT6180.500S 2017-05-18T04:42:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.395564 -0.207571 -0.371044 0.174865 0.003520 0.382251 0.395790 -0.636779 -0.429565 0.522649 -0.681878 -0.571709 -0.806609 -0.837857 0.169975 0.236264 0.299909 0.267026 0.265041 0.256245 0.239624 0.238192 0.194483 0.240316 0.231186 0.219377 0.224076 0.377789 0.00000 -9.92897 -9.91920 -9.91098 -9.90533 -9.90006 -9.89786 -9.89758 -9.88998 -9.88802 -9.88186 -1.01269 -0.93293 -0.89497 -0.76404 -0.73745 -0.70013 -0.68178 -0.64971 -0.62001 -0.61228 -0.56337 -0.54105 -0.52619 -0.49857 -0.47541 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13239 0.85937 0.95624 0.88613 1.23954 1.05305 1.14685 0.48715 0.28248 0.37179 1.13255 0.85915 0.97896 0.84486 1.03281 1.22795 1.11359 0.32732 0.40370 0.30700 1.15912 0.83116 0.82535 0.72655 0.98812 0.98952 1.14427 0.13898 0.15711 0.44828 1.17430 0.81382 0.74943 0.46055 0.88768 0.92711 0.81375 -0.11944 -0.06062 0.20432 1.17430 0.81384 0.75291 0.38554 0.94158 0.81007 0.85103 -0.03346 0.04499 0.20152 1.17427 0.81401 0.74094 0.38838 0.87411 0.89134 0.85197 -0.15667 -0.12248 0.21663 1.17434 0.81400 0.75047 0.36420 0.88522 0.91664 0.79633 -0.17144 -0.13931 0.19120 1.17434 0.81394 0.74545 0.59005 0.92079 0.91861 0.78639 0.20340 0.22266 0.26185 1.17435 0.81415 0.75314 0.51442 0.80897 0.95923 0.82787 0.13348 0.16247 0.25138 1.17440 0.81403 0.75486 0.37884 0.90622 0.89291 0.77773 -0.24606 -0.13997 0.19257 1.17418 0.81418 0.72266 0.71457 0.89034 0.94537 0.87508 0.13220 0.21663 0.13119 1.17437 0.81399 0.74556 0.59152 0.91624 0.90631 0.79397 0.23015 0.13208 0.26833 1.17419 0.81432 0.72167 0.73276 0.90372 0.90889 0.91837 0.21589 0.22277 0.21823 1.17420 0.81431 0.72257 0.73654 0.93015 0.87694 0.92175 0.25158 0.17190 0.23072 1.17474 0.81389 0.81329 0.24973 0.76094 0.77814 0.86392 0.14828 0.06923 0.12144 0.51463 0.22291 0.49438 0.19232 0.51412 0.21763 0.50737 0.24852 0.50797 0.25882 0.51651 0.25468 0.50802 0.26779 0.50796 0.26652 0.51050 0.25248 0.50883 0.26659 0.50893 0.26717 0.51185 0.26364 0.47387 0.15078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.414988 -0.227891 -0.408466 0.149095 0.057676 0.327502 0.418345 -0.637475 -0.399468 0.494459 -0.616394 -0.572526 -0.830808 -0.830653 0.206398 0.262458 0.313295 0.268253 0.244112 0.233211 0.228811 0.224181 0.225528 0.237026 0.224577 0.223896 0.224504 0.375342 0.00000 7.67355645e-01 -4.51029867e-01 2.14782084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9504 -1.1464 0.5459 2.3273 -87.6979 -72.2817 -91.0470 -7.7215 -6.2133 -4.1095 -4.0224 11.3938 -7.3714 -7.7215 -6.2133 -4.1095 41.3032 -33.1792 -8.0623 0.0569 20.4842 10.9447 -8.6172 7.8634 -8.1759 19.2090 -3032.1237 -1297.8005 -259.7104 -109.8508 -73.9917 -39.0712 -2.3542 18.4285 15.1391 -666.8531 -544.2745 -280.9856 -63.7512 25.8623 -28.4248 0 -669.443331 2.9E-9 7.248E-6 -2.9905564,8.4710426,-5.4804861,-5.7407572,-4.6194192,-3.055306 C01 [X(C12H13N1O2)] 0.7673556 -0.4510299 0.2147821 @ 0.000002848 0.000003571 0.000002140 -0.000002480 -0.000002747 -0.000008257 0.000001419 -0.000008130 0.000019068 -0.000011610 -0.000002629 -0.000006209 -0.000002517 0.000001692 -0.000009732 0.000023934 0.000037567 -0.000006750 0.000006325 0.000000039 0.000006964 0.000014039 0.000007711 0.000007610 -0.000001539 -0.000011020 -0.000004476 -0.000003909 -0.000005214 0.000001323 -0.000018299 -0.000015020 -0.000006638 0.000001578 -0.000004205 -0.000001345 -0.000004460 -0.000002650 0.000003325 -0.000000625 0.000004010 0.000000555 0.000000274 -0.000007575 0.000003523 -0.000003075 -0.000002386 -0.000003804 0.000000232 -0.000000133 -0.000009778 -0.000002427 0.000001018 0.000002398 -0.000002834 0.000001141 0.000003944 0.000000775 0.000001519 -0.000001598 -0.000000767 0.000002824 0.000000826 0.000000817 -0.000000076 0.000003776 0.000000387 0.000000561 -0.000000727 0.000001924 0.000001278 0.000001726 -0.000000096 -0.000000151 0.000001777 0.000001638 0.000000623 -0.000000229 -0.000001834 0.000000647 0.000000755 0.000000282 -0.000002262 -0.000000167 190.13389999999993 AuxInfo=1/0/N:14,13,12,8,11,9,10,7,6,4,15,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s3s6;s8;s6;s7s10;s7;s10;s1s2s11;s8;s3;s9;s11;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000052897 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:14,13,12,8,11,9,10,7,6,4,15,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s3s6;s8;s6;s7s10;s7;s10;s1s2s11;s8;s3;s9;s11;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22211.inp" -scrdir="/scratch/" chk=000052897-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000060 0.000017 0.013986 0.004761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.120503e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 941.0343794036 176 412 176 54 54 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 0 190.13389999999993 AuxInfo=1/0/N:14,13,12,8,11,9,10,7,6,4,15,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s3s6;s8;s6;s7s10;s7;s10;s1s2s11;s8;s3;s9;s11;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322652 0.000000 5.363833 4.978841 0.000000 3.627394 4.213362 2.286247 0.000000 4.954046 5.159357 1.403063 1.435285 0.000000 3.285932 3.260780 2.281926 1.453850 2.324690 0.000000 5.936716 6.380218 2.554525 2.506436 1.418017 3.687065 0.000000 3.491714 4.788694 3.625339 1.421750 2.464171 2.643666 2.899601 0.000000 4.522936 3.891829 1.400634 2.290395 2.284875 1.395431 3.673610 3.696853 0.000000 4.734408 6.053704 4.192889 2.442828 2.811663 3.860526 2.499327 1.408860 4.665005 0.000000 2.421224 2.483217 3.747785 2.654840 3.798214 1.513371 5.102007 3.349630 2.593285 4.739373 0.000000 5.798971 6.720767 3.754568 2.813839 2.396368 4.237129 1.409474 2.457199 4.629150 1.433626 5.435488 0.000000 7.345866 7.524543 3.116377 3.897107 2.561638 4.868021 1.517221 4.416797 4.476262 3.899084 6.357338 2.567632 0.000000 5.323707 7.011763 5.712919 3.848031 4.331638 5.185332 3.869954 2.550017 6.122223 1.520681 5.815962 2.550944 5.115113 0.000000 1.406306 1.249082 4.575314 3.359823 4.526977 2.511092 5.729609 3.781412 3.516895 5.121684 1.524976 5.929503 7.011088 6.033427 0.000000 2.794357 4.529354 4.474962 2.188866 3.462029 2.979354 3.995041 1.095558 4.256280 2.179143 3.163780 3.455735 5.512217 2.769829 3.410490 0.000000 6.335550 5.762831 1.017071 3.269815 2.158553 3.258723 2.912464 4.553609 2.155206 4.950954 4.678170 4.269612 2.951913 6.463963 5.485118 5.454108 0.000000 5.076158 3.995665 2.175593 3.358775 3.313235 2.248078 4.656617 4.746349 1.088477 5.751986 2.999576 5.689759 5.277436 7.201730 3.870448 5.218555 2.557594 0.000000 2.464009 3.299750 4.382580 2.900136 4.190029 2.165122 5.362532 3.213792 3.381927 4.594416 1.103586 5.477489 6.711911 5.484838 2.150960 2.788744 5.346731 3.881572 0.000000 3.258827 2.679123 4.074202 3.520369 4.452182 2.157032 5.830165 4.380602 2.731444 5.746022 1.103227 6.328430 6.953449 6.872651 2.128311 4.242143 4.877826 2.725430 1.793078 0.000000 6.766876 7.754285 4.686655 3.911841 3.396280 5.333563 2.160404 3.440878 5.667888 2.182502 6.526050 1.098198 2.767704 2.727511 6.979277 4.349803 5.062239 6.709436 6.531069 7.425213 0.000000 7.845983 7.931791 3.135886 4.263621 2.900387 5.056445 2.185477 4.934679 4.492194 4.550223 6.547948 3.301551 1.108329 5.799597 7.396159 6.013080 2.779799 5.176733 6.877696 7.014875 3.537172 0.000000 7.498318 7.391935 3.133305 4.262566 2.898331 5.057943 2.185251 4.932849 4.491799 4.550327 6.550429 3.303324 1.108269 5.799274 7.057023 6.005442 2.779922 5.173845 7.064657 7.088426 3.539904 1.786183 0.000000 8.040128 8.403429 4.193296 4.678049 3.471710 5.795487 2.171987 4.925063 5.527495 4.108845 7.248932 2.676433 1.102863 5.067994 7.848604 6.000954 4.052221 6.363731 7.519551 7.916538 2.414899 1.781652 1.781883 0.000000 6.228825 7.937337 6.216672 4.492400 4.837373 5.840756 4.219337 3.281713 6.711915 2.183923 6.510191 2.876878 5.315369 1.106975 6.902402 3.537763 6.903752 7.789696 6.082056 7.520355 2.792398 5.876241 6.143267 5.133216 0.000000 5.811477 7.419741 6.215109 4.499430 4.834463 5.853905 4.207580 3.291005 6.718362 2.183919 6.531169 2.863599 5.297409 1.106832 6.560250 3.545458 6.899911 7.795192 6.312788 7.606728 2.768991 6.124461 5.861832 5.109298 1.779951 0.000000 4.772187 6.709373 6.176532 4.070983 4.865988 5.232843 4.675983 2.653593 6.350168 2.179955 5.574429 3.475636 6.030914 1.103668 5.676703 2.410803 7.024246 7.393428 5.113221 6.648394 3.801956 6.680323 6.674819 6.087393 1.784361 1.784700 0.000000 0.996124 2.396077 6.020701 4.375930 5.617160 4.083610 6.530983 4.186183 5.220022 5.303232 3.286884 6.353603 7.902830 5.777065 1.971695 3.510092 6.953732 5.723186 3.440863 4.026064 7.266809 8.488881 7.963064 8.561759 6.753301 6.107230 5.196672 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:14,13,12,8,11,9,10,7,6,4,15,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s3s6;s8;s6;s7s10;s7;s10;s1s2s11;s8;s3;s9;s11;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8898183 0.4261544 0.3092119 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= 6786 NPrTT= 34807 LenC2= 6265 LenP2D= 21196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.40D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.126176765214 -669.124399161730 0.001777603484 -669.326280085469 -0.201880923739 -668.614908881638 0.711371203831 -669.375221281389 -0.760312399751 -669.440208758717 -0.064987477328 -669.443267549526 -0.003058790808 -669.443377333167 -0.000109783641 -669.443397195024 -0.000019861857 -669.443400821786 -0.000003626762 -669.443331764120 0.000069057665 -669.443331837661 -0.000000073541 -669.443331920547 -0.000000082886 -669.443331975433 -0.000000054886 -669.443331999133 -0.000000023700 -669.443331999714 -0.000000000581 -669.443331999771 -0.000000000057 -669.443331999784 -0.000000000013 -669.443332000 18 6.661865125669e+02 -3.443032114286e+03 1.166367890316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094524. 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= 15576 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= 7.57D-15 1.15D-09 XBig12= 3.79D+02 1.03D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 1.15D+02 1.86D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 6.74D-01 6.84D-02. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 1.58D-04 1.04D-03. 58 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 2.05D-08 1.56D-05. 9 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 1.17D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 6.78D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.202 -11.470 170.363 -9.078 -1.291 84.264 305.639 -33.416 352.698 -22.510 -14.689 142.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1398.800S 2017-05-18T04:49:01.000+02:00 -18.80850 -18.76344 -14.04195 -10.03531 -9.93139 -9.92897 -9.91920 -9.91098 -9.90533 -9.90006 -9.89786 -9.89757 -9.88998 -9.88802 -9.88186 -1.01269 -0.93292 -0.89497 -0.76404 -0.73745 -0.70013 -0.68178 -0.64971 -0.62001 -0.61228 -0.56337 -0.54105 -0.52619 -0.49857 -0.47541 -0.43875 -0.43202 -0.41793 -0.40540 -0.40450 -0.38765 -0.38400 -0.36857 -0.36606 -0.36006 -0.35502 -0.34898 -0.34321 -0.33377 -0.33275 -0.31923 -0.29978 -0.28640 -0.27725 -0.27260 -0.24152 -0.22431 -0.18975 -0.17503 -0.05145 -0.03424 -0.00527 0.02798 0.03808 0.04649 0.09696 0.10317 0.10494 0.11273 0.11400 0.11992 0.13524 0.14061 0.14524 0.15595 0.15962 0.16699 0.17144 0.17930 0.18326 0.18577 0.19129 0.19702 0.20852 0.22630 0.23677 0.24539 0.25131 0.25815 0.26568 0.26807 0.27763 0.28508 0.29244 0.30607 0.30877 0.32731 0.33477 0.34075 0.36083 0.36500 0.37544 0.38272 0.39181 0.39573 0.40353 0.41097 0.41423 0.42705 0.43241 0.44260 0.45805 0.46346 0.47761 0.48370 0.49743 0.51418 0.52264 0.53746 0.54493 0.56151 0.59583 0.59964 0.60683 0.62940 0.64773 0.65600 0.66610 0.70905 0.72665 0.73415 0.75468 0.78821 0.81279 0.82244 0.83589 0.83967 0.85846 0.87872 0.90310 0.91090 0.92958 0.95666 0.97567 0.99351 0.99919 1.02538 1.05830 1.06256 1.08110 1.09991 1.11087 1.12355 1.13693 1.15035 1.18370 1.20981 1.26254 1.28316 1.30729 1.31263 1.32539 1.42187 1.47596 1.59738 1.65943 22.30093 22.43401 22.52718 22.57147 22.60278 22.63223 22.64177 22.65363 22.68584 22.73616 22.76427 22.82630 31.50082 41.44649 41.52013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.414984 -0.227885 -0.408496 0.149061 0.057748 0.327500 0.418306 -0.637429 -0.399468 0.494425 -0.616348 -0.572517 -0.830819 -0.830634 0.206363 0.262446 0.313298 0.268253 0.244103 0.233203 0.228817 0.224192 0.225530 0.237024 0.224574 0.223888 0.224500 0.375347 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.039637 -0.227885 -0.095198 0.149061 0.057748 0.327500 0.418306 -0.374983 -0.131216 0.494425 -0.139041 -0.343700 -0.144073 -0.157672 0.206363 0.00000 -7.74741714e-01 -4.43950015e-01 -2.02726097e-01 1.74202411e+02 -1.14695517e+01 1.70362770e+02 -9.07811890e+00 -1.29119876e+00 8.42640566e+01 -9.3043 -3.6031 -0.0013 -0.0011 -0.0009 5.2389 26.7214 48.3917 59.1623 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 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