Gaussian 09 GINC-KIMIK2063 CBGUSER 000078448 EM64L-G09RevD.01 13-Jun-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 150.11309999999997 0 1 AuxInfo=1/0/N:12,10,11,4,8,9,3,7,5,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:27ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s2;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3074.inp" -scrdir="/scratch/" chk=000078448.chk nprocshared=4 mem=3GB #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 000078448 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 7 27 3 5 19 4 13 14 7 15 16 6 17 18 8 9 20 21 10 22 11 23 12 24 12 25 26 1.421 0.9725 1.4579 1.4561 1.0202 1.5253 1.0968 1.0969 1.5228 1.0979 1.0978 1.5056 1.098 1.0981 1.3879 1.3879 1.0946 1.0947 1.3947 1.0865 1.3949 1.0864 1.3948 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 5 2 2 2 4 4 13 3 3 3 7 7 15 2 2 2 6 6 17 5 5 8 1 1 1 4 4 20 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 27 5 19 19 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 8 9 9 4 20 21 20 21 21 10 22 22 11 23 23 12 24 24 12 25 25 11 26 26 107.0489 110.8995 109.2873 109.6175 110.3066 109.9856 110.2221 109.1708 109.2337 107.8751 111.5243 110.5167 110.4913 109.0446 109.2857 105.8044 111.8752 110.3036 110.5884 108.8059 109.0124 106.0683 119.5071 119.4988 120.9941 108.862 108.5027 108.5676 110.9231 110.9007 109.021 119.5126 121.0954 119.392 119.5013 121.096 119.4026 119.9944 120.0133 119.9923 119.9967 120.0075 119.9958 120.0009 120.0061 119.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 5 5 5 19 19 19 3 3 3 19 19 19 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 17 17 18 18 5 5 9 9 5 5 8 8 6 6 22 22 6 6 23 23 8 8 24 24 9 9 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 20 21 4 13 14 4 13 14 6 17 18 6 17 18 7 15 16 7 15 16 7 15 16 1 20 21 1 20 21 1 20 21 8 9 8 9 8 9 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 26 179.9856 -59.1987 59.1582 178.5709 -60.954 57.8645 57.6147 178.0899 -63.0916 179.6449 58.3841 -58.6317 -59.5941 179.1451 62.1293 -179.1048 -57.6308 59.1317 59.9324 -178.5936 -61.8311 -57.8086 63.6654 -179.5721 179.3613 60.0438 -61.2549 57.0366 -62.2809 176.4204 -58.1802 -177.4977 61.2036 -90.019 89.9954 32.1034 -147.8822 147.3556 -32.63 -179.9842 0.1162 0.0012 -179.8984 179.9869 -0.1213 0.0015 179.8933 -0.0032 -179.9788 179.8982 -0.0775 -0.0022 179.966 -179.8959 0.0723 0.0024 -179.985 179.9781 -0.0094 0.0003 179.9878 -179.968 0.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4729 LenP2D= 15994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.97D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00417 0.00453 0.00493 0.00601 0.01384 0.01593 0.02153 0.02156 0.02158 0.02169 0.02184 0.02187 0.02242 0.02310 0.02365 0.03630 0.04426 0.04903 0.05100 0.05510 0.05575 0.06101 0.06673 0.08383 0.09139 0.10079 0.11291 0.11772 0.12168 0.12721 0.13529 0.13838 0.15730 0.15850 0.15995 0.15998 0.16020 0.16889 0.21406 0.21897 0.21954 0.21996 0.22355 0.22735 0.23273 0.24240 0.25609 0.30148 0.30354 0.32504 0.33824 0.33908 0.33926 0.33957 0.34034 0.34129 0.34279 0.34433 0.35212 0.35236 0.35274 0.35277 0.35332 0.36641 0.37477 0.42450 0.42686 0.43164 0.44422 0.45043 0.46768 0.47174 0.48220 0.52689 RFO step: Lambda=-3.09443640D-08. 1 2 3 0.00150310 0.00000132 0.00000000 0.00000092 0.00000004 0.00000004 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 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 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 2.78396 1.87139 2.79081 2.79295 1.94589 2.91202 2.09682 2.11994 2.89317 2.09452 2.08772 2.88239 2.09892 2.11563 2.68050 2.67829 2.10263 2.10225 2.66942 2.06968 2.67194 2.07424 2.67418 2.07166 2.67189 2.07136 2.07109 1.91046 2.00310 1.95128 1.94743 1.93138 1.88238 1.96626 1.91526 1.90884 1.85779 1.96371 1.92008 1.90899 1.88944 1.90853 1.87070 1.95748 1.86611 1.97601 1.90942 1.90257 1.84790 2.10606 2.10262 2.07429 1.86240 1.93228 1.93449 1.92367 1.92117 1.89014 2.10329 2.06646 2.11341 2.10734 2.08647 2.08938 2.09985 2.09059 2.09275 2.09568 2.09214 2.09534 2.08588 2.09912 2.09818 3.12296 -1.06671 1.03120 3.13740 -1.05069 0.99440 0.89683 2.99192 -1.24618 3.06070 0.96772 -1.06050 -0.97997 -3.07296 1.18201 3.13746 -1.03758 1.01279 1.06217 -3.11286 -1.06250 -0.96969 1.13846 -3.09436 3.11905 1.01999 -1.06381 0.99341 -1.10566 3.09373 -1.03919 -3.13826 1.06113 -0.64465 2.51964 1.42289 -1.69600 -2.84710 0.31719 -3.11374 0.03638 0.00551 -3.12755 3.10894 -0.03420 -0.01036 3.12968 0.00213 -3.14092 3.13497 -0.00809 0.00757 -3.14125 -3.13247 0.00189 -0.00503 3.14119 3.13803 0.00106 0.00022 3.13718 -3.13413 0.00283 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00017 -0.00001 -0.00002 0.00013 -0.00005 0.00001 -0.00002 -0.00005 -0.00002 -0.00002 -0.00001 0.00005 -0.00002 -0.00008 -0.00006 0.00010 -0.00003 -0.00003 0.00012 -0.00001 -0.00009 -0.00001 -0.00009 -0.00001 0.00007 -0.00001 0.00000 -0.00003 0.00019 0.00004 -0.00004 -0.00008 -0.00008 0.00007 -0.00002 0.00007 0.00004 0.00013 0.00003 -0.00010 -0.00003 -0.00001 -0.00004 -0.00006 -0.00008 -0.00004 0.00009 0.00003 0.00008 -0.00005 0.00007 -0.00003 -0.00005 -0.00006 -0.00007 0.00007 0.00004 0.00008 0.00003 0.00009 -0.00012 -0.00001 -0.00008 0.00009 -0.00002 -0.00002 0.00004 0.00004 0.00005 -0.00009 -0.00001 0.00005 -0.00004 0.00049 0.00050 0.00052 0.00173 0.00161 0.00165 0.00158 0.00146 0.00150 0.00021 0.00018 0.00016 0.00040 0.00038 0.00036 -0.00012 -0.00005 -0.00013 0.00004 0.00011 0.00003 -0.00004 0.00003 -0.00005 0.00022 0.00029 0.00013 0.00012 0.00018 0.00002 0.00018 0.00025 0.00009 -0.00111 -0.00081 -0.00119 -0.00089 -0.00103 -0.00073 0.00010 0.00017 -0.00020 -0.00013 -0.00009 -0.00012 0.00021 0.00018 0.00011 0.00001 0.00004 -0.00006 -0.00013 -0.00002 -0.00010 0.00001 -0.00003 0.00002 0.00007 0.00012 0.00004 -0.00001 -0.00007 -0.00012 0.00004 -0.00001 -0.00006 -0.00004 0.00004 0.00002 -0.00001 0.00000 -0.00006 0.00002 0.00000 -0.00008 -0.00001 0.00005 -0.00001 -0.00007 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00008 -0.00008 0.00007 0.00006 0.00006 -0.00004 -0.00009 -0.00007 -0.00005 0.00001 -0.00001 0.00006 0.00002 -0.00004 -0.00009 0.00020 0.00011 -0.00022 0.00000 -0.00001 -0.00006 -0.00004 0.00011 -0.00001 0.00006 0.00000 -0.00002 -0.00005 0.00002 -0.00006 0.00006 0.00001 -0.00005 0.00006 -0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00006 0.00058 0.00059 0.00065 0.00124 0.00127 0.00126 0.00130 0.00134 0.00133 -0.00021 -0.00002 -0.00020 -0.00020 -0.00001 -0.00019 0.00011 0.00016 0.00012 0.00001 0.00007 0.00002 0.00017 0.00022 0.00018 0.00032 0.00027 0.00029 0.00030 0.00025 0.00027 0.00029 0.00024 0.00026 0.00032 -0.00018 0.00037 -0.00013 0.00024 -0.00025 -0.00009 -0.00023 0.00040 0.00026 0.00013 0.00007 -0.00036 -0.00042 -0.00026 -0.00012 -0.00011 0.00002 0.00017 0.00006 0.00024 0.00012 0.00007 0.00001 -0.00007 -0.00012 -0.00003 0.00003 0.00009 0.00015 0.00021 -0.00001 -0.00008 0.00009 -0.00001 0.00003 -0.00003 -0.00005 -0.00008 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00007 0.00003 -0.00004 -0.00003 0.00008 -0.00001 -0.00007 -0.00001 -0.00006 -0.00001 0.00008 0.00000 -0.00001 -0.00004 0.00016 0.00012 -0.00011 -0.00001 -0.00002 0.00014 -0.00005 -0.00002 -0.00003 0.00009 0.00004 -0.00010 0.00003 0.00001 -0.00007 -0.00015 0.00012 0.00007 -0.00013 0.00003 0.00007 -0.00011 0.00003 0.00008 -0.00006 0.00000 -0.00007 0.00005 -0.00001 0.00009 -0.00003 0.00014 -0.00011 -0.00006 -0.00001 0.00008 -0.00003 -0.00006 0.00009 0.00002 0.00007 -0.00009 0.00002 0.00008 -0.00010 0.00107 0.00109 0.00116 0.00297 0.00289 0.00291 0.00288 0.00280 0.00282 -0.00001 0.00017 -0.00004 0.00020 0.00037 0.00017 -0.00001 0.00011 -0.00001 0.00005 0.00018 0.00005 0.00013 0.00026 0.00013 0.00054 0.00055 0.00041 0.00042 0.00043 0.00029 0.00048 0.00049 0.00035 -0.00079 -0.00098 -0.00082 -0.00101 -0.00078 -0.00098 0.00001 -0.00006 0.00020 0.00013 0.00004 -0.00005 -0.00015 -0.00024 -0.00015 -0.00011 -0.00007 -0.00003 0.00004 0.00004 0.00014 0.00013 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 2.78418 1.87138 2.79072 2.79303 1.94588 2.91204 2.09679 2.11990 2.89310 2.09452 2.08771 2.88237 2.09889 2.11561 2.68043 2.67832 2.10259 2.10222 2.66950 2.06967 2.67187 2.07423 2.67412 2.07165 2.67196 2.07137 2.07108 1.91041 2.00326 1.95140 1.94732 1.93136 1.88236 1.96639 1.91521 1.90882 1.85776 1.96379 1.92012 1.90889 1.88947 1.90854 1.87063 1.95733 1.86623 1.97608 1.90929 1.90260 1.84797 2.10596 2.10265 2.07437 1.86234 1.93228 1.93442 1.92371 1.92116 1.89024 2.10326 2.06660 2.11329 2.10728 2.08645 2.08945 2.09981 2.09053 2.09284 2.09570 2.09221 2.09525 2.08590 2.09919 2.09808 3.12403 -1.06562 1.03236 3.14037 -1.04781 0.99731 0.89971 2.99471 -1.24335 3.06070 0.96789 -1.06054 -0.97977 -3.07259 1.18218 3.13745 -1.03746 1.01277 1.06222 -3.11268 -1.06245 -0.96955 1.13872 -3.09423 3.11959 1.02054 -1.06339 0.99382 -1.10523 3.09402 -1.03872 -3.13777 1.06148 -0.64544 2.51866 1.42208 -1.69701 -2.84789 0.31621 -3.11374 0.03631 0.00571 -3.12743 3.10898 -0.03426 -0.01051 3.12944 0.00199 -3.14103 3.13490 -0.00812 0.00761 -3.14121 -3.13234 0.00202 -0.00499 3.14123 3.13803 0.00106 0.00023 3.13720 -3.13412 0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.005943 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.320861e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 7 27 3 5 19 4 13 14 7 15 16 6 17 18 8 9 20 21 10 22 11 23 12 24 12 25 26 1.4732 0.9903 1.4768 1.478 1.0297 1.541 1.1096 1.1218 1.531 1.1084 1.1048 1.5253 1.1107 1.1195 1.4185 1.4173 1.1127 1.1125 1.4126 1.0952 1.4139 1.0976 1.4151 1.0963 1.4139 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 5 2 2 2 4 4 13 3 3 3 7 7 15 2 2 2 6 6 17 5 5 8 1 1 1 4 4 20 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 27 5 19 19 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 8 9 9 4 20 21 20 21 21 10 22 22 11 23 23 12 24 24 12 25 25 11 26 26 109.4612 114.7693 111.8004 111.5796 110.6596 107.8522 112.6583 109.7365 109.3687 106.4435 112.5123 110.0124 109.3773 108.2569 109.3505 107.1833 112.1553 106.9203 113.2173 109.402 109.0095 105.8767 120.6686 120.471 118.8479 106.7076 110.7114 110.838 110.2179 110.0751 108.2973 120.5097 118.3993 121.0892 120.7417 119.5458 119.7124 120.3123 119.7818 119.9059 120.0737 119.8708 120.0542 119.5121 120.2706 120.2168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 5 5 5 19 19 19 3 3 3 19 19 19 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 17 17 18 18 5 5 9 9 5 5 8 8 6 6 22 22 6 6 23 23 8 8 24 24 9 9 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 20 21 4 13 14 4 13 14 6 17 18 6 17 18 7 15 16 7 15 16 7 15 16 1 20 21 1 20 21 1 20 21 8 9 8 9 8 9 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 178.9322 -61.1179 59.0835 179.7599 -60.2003 56.9749 51.3843 171.4241 -71.4007 175.3654 55.4464 -60.7621 -56.1484 -176.0674 67.7242 179.7631 -59.4487 58.0284 60.858 -178.3538 -60.8767 -55.559 65.2292 -177.2937 178.7086 58.4411 -60.9517 56.9181 -63.3494 177.2578 -59.5415 -179.809 60.7982 -36.9359 144.3647 81.5258 -97.1735 -163.1269 18.1738 -178.4044 2.0842 0.3158 -179.1957 178.1291 -1.9598 -0.5936 179.3175 0.1223 -179.9614 179.6204 -0.4633 0.4335 -179.9806 -179.4775 0.1085 -0.2881 179.9772 179.7957 0.061 0.0125 179.7473 -179.5727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,4,8,9,3,7,5,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:27ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s2;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843681 0.000000 3.754764 1.457899 0.000000 2.395271 2.448574 1.525309 0.000000 6.110159 1.456111 2.400064 3.751125 0.000000 7.296765 2.453691 3.748314 4.901851 1.505563 0.000000 1.420971 3.802339 2.519927 1.522834 4.919492 6.224453 0.000000 7.977568 3.278427 4.555196 5.618972 2.500278 1.387910 6.957347 0.000000 7.949926 3.278076 4.559358 5.606807 2.500130 1.387860 6.942546 2.415837 0.000000 9.183378 4.507171 5.863653 6.837493 3.782012 2.403909 8.235949 1.394741 2.789762 0.000000 9.159430 4.506942 5.866941 6.827545 3.781947 2.403846 8.223512 2.789569 1.394877 2.416033 0.000000 9.719138 5.009675 6.420144 7.367008 4.281298 2.775735 8.800115 2.415758 2.416036 1.394815 1.394967 0.000000 4.055810 2.102719 1.096784 2.151334 2.661618 4.057223 2.753833 4.633526 5.086985 6.009065 6.365364 6.755243 0.000000 4.039356 2.105716 1.096850 2.152189 2.640697 4.048616 2.737873 5.069554 4.641572 6.354388 6.018515 6.755711 1.773281 0.000000 2.616171 2.694200 2.169280 1.097892 4.047059 5.022553 2.148369 5.865667 5.476442 6.968283 6.643978 7.309263 3.068296 2.518810 0.000000 2.628821 2.705401 2.168910 1.097824 4.069066 5.043832 2.151410 5.514235 5.869551 6.677593 6.973942 7.328365 2.505362 3.068742 1.751319 0.000000 6.326222 2.106052 2.645999 4.068575 1.098010 2.130295 5.063326 2.622927 3.336560 3.989828 4.491365 4.750278 2.433020 2.977071 4.612101 4.289793 0.000000 6.303179 2.109664 2.652319 4.059205 1.098115 2.133018 5.049742 3.336978 2.628746 4.492817 3.995041 4.753733 3.019424 2.416439 4.254253 4.623235 1.754692 0.000000 4.918626 1.020156 2.036837 2.626776 2.039223 2.661578 4.039644 3.656698 3.060130 4.694197 4.245964 4.935974 2.946383 2.411587 2.433832 2.975718 2.951868 2.414497 0.000000 2.050525 4.119275 2.779840 2.169760 5.069767 6.434563 1.094644 7.328836 7.018757 8.614596 8.352438 9.068488 3.120701 2.544224 2.509439 3.068852 5.275281 4.959706 4.260253 0.000000 2.051409 4.134511 2.789145 2.169551 5.099037 6.461383 1.094737 7.055180 7.344044 8.385656 8.630191 9.092417 2.571814 3.109641 3.066239 2.505745 5.004138 5.297604 4.602389 1.782642 0.000000 7.752309 3.361152 4.441661 5.479406 2.717276 2.159724 6.727431 1.086503 3.404439 2.147846 3.876028 3.396263 4.283969 5.091608 5.909713 5.253381 2.443276 3.680109 3.979128 7.198573 6.670299 0.000000 7.701494 3.360519 4.449276 5.457126 2.717034 2.159619 6.700111 3.404376 1.086424 3.876143 2.148017 3.396529 5.120004 4.302520 5.201010 5.900182 3.681739 2.451003 2.947239 6.624549 7.204990 4.308894 0.000000 9.837113 5.314916 6.624477 7.544625 4.652755 3.389377 8.926461 2.154062 3.875758 1.085996 3.400127 2.153905 6.655932 7.205516 7.745439 7.262565 4.689573 5.437201 5.583579 9.387866 8.994796 2.471202 4.962135 0.000000 9.797300 5.314588 6.629675 7.528577 4.652725 3.389367 8.906044 3.875639 2.154183 3.400196 1.086070 2.154140 7.221043 6.672999 7.220813 7.742077 5.436736 4.695700 4.904010 8.956633 9.397176 4.962094 2.471414 4.296975 0.000000 10.713610 6.062527 7.486109 8.384474 5.367350 3.861786 9.837490 3.400005 3.400182 2.154097 2.154095 1.086051 7.825690 7.827964 8.285598 8.304025 5.814902 5.818395 5.942886 10.119646 10.142831 4.291551 4.291716 2.480812 2.480845 0.000000 0.972477 5.658032 4.451428 3.233215 6.846016 8.105782 1.942977 8.800589 8.773368 10.042648 10.018863 10.598064 4.631570 4.610985 3.506037 3.516409 6.989332 6.965959 5.778260 2.273837 2.274592 8.537277 8.487163 10.693912 10.654144 11.608195 0.000000 3.2290221 0.2755748 0.2704047 -9.90202 -9.89800 -9.89705 -9.89668 -9.89659 -9.89417 -9.88374 -0.94095 -0.83712 -0.78157 -0.71010 -0.68244 -0.67630 -0.61531 -0.57519 -0.54691 -0.53521 -0.52094 -0.46893 -0.45667 -0.43994 -0.41976 -0.41139 -0.40644 -0.39578 -0.37611 -0.37361 -0.35265 -0.34083 -0.33180 -0.32182 -0.31305 -0.29820 -0.29090 -0.28629 -0.27077 -0.22516 -0.21987 -0.21229 -0.16754 -0.03067 -0.02893 0.04385 0.07201 0.09288 0.09731 0.10499 0.12028 0.12593 0.13413 0.13763 0.14617 0.14899 0.15825 0.16235 0.17466 0.18207 0.18810 0.20546 0.20803 0.21024 0.22232 0.22779 0.24405 0.24616 0.24848 0.27202 0.28250 0.28836 0.29578 0.30438 0.30872 0.32267 0.33291 0.33334 0.34134 0.35377 0.36529 0.37342 0.37553 0.38329 0.39741 0.40602 0.41287 0.42428 0.43112 0.43610 0.44349 0.46014 0.49273 0.49790 0.50776 0.53286 0.55604 0.59610 0.61687 0.63634 0.65160 0.66359 0.67439 0.70367 0.73296 0.74708 0.76535 0.78375 0.81279 0.85417 0.89576 0.90659 0.92181 0.92776 0.95860 0.96040 0.98362 1.00300 1.01748 1.02414 1.04662 1.05274 1.10054 1.10565 1.13332 1.15280 1.16481 1.17941 1.20378 1.24425 1.28092 1.32342 1.36753 1.49043 1.59481 1.69488 22.33303 22.50230 22.54456 22.56618 22.59335 22.63579 22.66428 22.68878 22.69167 22.81103 31.52734 41.50387 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 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 -18.75174 -13.97491 -9.93566 -9.91238 -9.91214 -9.90202 -9.89800 -9.89705 -9.89668 -9.89659 -9.89417 -9.88374 -0.94095 -0.83712 -0.78157 -0.71010 -0.68244 -0.67630 -0.61531 -0.57519 -0.54691 -0.53521 -0.52094 -0.46893 -0.45667 -0.43994 -0.41976 -0.41139 -0.40644 -0.39578 -0.37611 -0.37361 -0.35265 -0.34083 -0.33180 -0.32182 -0.31305 -0.29820 -0.29090 -0.28629 -0.27077 -0.22516 -0.21987 -0.21229 -0.16754 -0.03067 -0.02893 0.04385 0.07201 0.09288 0.09731 0.10499 0.12028 0.12593 0.13413 0.13763 0.14617 0.14899 0.15825 0.16235 0.17466 0.18207 0.18810 0.20546 0.20803 0.21024 0.22232 0.22779 0.24405 0.24616 0.24848 0.27202 0.28250 0.28836 0.29578 0.30438 0.30872 0.32267 0.33291 0.33334 0.34134 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5.950962 1.095225 3.426683 2.189225 3.919677 3.451448 4.090655 4.755415 4.714476 4.104381 3.064524 3.787245 2.806268 6.532428 6.118945 0.000000 8.781068 4.055922 5.096248 6.418303 2.755888 2.178944 7.601171 3.437048 1.097639 3.917159 2.177725 3.442232 5.386047 5.019911 6.460340 6.769888 3.273570 2.386403 4.160749 7.547059 7.851162 4.331703 0.000000 9.060768 4.959007 6.360825 6.930555 4.733161 3.448468 8.415178 2.176145 3.915814 1.096275 3.438262 2.179751 6.579015 7.107016 6.964553 6.489972 5.099495 5.579799 4.902908 8.979136 8.628125 2.522704 5.013418 0.000000 10.680809 5.845753 7.145205 8.295651 4.731894 3.450880 9.644597 3.920696 2.178177 3.439305 1.096119 2.180123 7.443919 7.274388 8.241526 8.428561 5.216484 4.726993 5.780616 9.731673 9.923080 5.015732 2.503892 4.346881 0.000000 10.806097 6.193268 7.645024 8.508415 5.467882 3.942925 9.986465 3.446287 3.444134 2.183418 2.181746 1.095974 7.918492 8.107808 8.453258 8.326207 5.913231 5.931274 6.073266 10.331854 10.250291 4.360245 4.348189 2.514160 2.514435 0.000000 0.990297 5.755921 4.559963 3.285163 7.031398 8.246495 2.030558 8.403875 9.450350 9.705584 10.628518 10.747400 4.781635 4.735615 3.524139 3.548961 7.133393 7.277198 5.862299 2.416926 2.406306 7.632842 9.577817 10.014758 11.558819 11.751879 0.000000 3.2297620 0.2720993 0.2565475 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= 145 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4713 LenP2D= 15889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.06D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.057577564878 -519.130726018287 -0.073148453409 -519.293290065090 -0.162564046803 -519.299987164064 -0.006697098974 -519.302989886000 -0.003002721935 -519.303104222400 -0.000114336400 -519.303120495068 -0.000016272668 -519.303122207453 -0.000001712385 -519.303178789559 -0.000056582106 -519.303179010209 -0.000000220650 -519.303178990201 0.000000020008 -519.303179046872 -0.000000056671 -519.303179049020 -0.000000002147 -519.303179049138 -0.000000000118 -519.303179049149 -0.000000000011 -519.303179049 15 5.174666992606e+02 -2.504471972857e+03 8.202191186478e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.94206472e-01 -3.05366114e-01 9.68173304e-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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009578145 -0.002151275 -0.030187596 0.001284201 0.011356566 -0.004462024 0.008407878 0.001744826 -0.010189813 0.006014363 0.002115995 0.000575481 -0.011382490 0.001158646 0.004485766 0.025029321 0.001264781 0.012710200 -0.012755337 -0.000179597 0.007037493 -0.006079585 0.013262258 -0.003300192 -0.005246327 -0.012298743 -0.002168976 -0.005092393 0.011247315 -0.003070647 -0.006082883 -0.011595395 -0.003444176 -0.012077216 -0.001100081 -0.005285388 -0.001782769 0.005754217 0.003978542 0.005280042 -0.009335778 0.012942084 0.000056501 -0.006885985 -0.002290778 -0.001254069 0.004999929 -0.001269527 0.004236548 0.005853025 0.000694594 -0.000071966 -0.010196507 0.011315925 -0.002682658 -0.004975309 -0.009723756 -0.004487886 -0.007977670 0.011712721 -0.004658424 0.009424638 0.010301596 0.005016528 0.004132919 0.001670742 0.004457112 -0.005120960 0.003245455 -0.003463986 0.005754243 -0.001603025 -0.003449951 -0.005876536 -0.001238259 -0.006348336 -0.000198696 -0.002580791 0.017555638 -0.000176827 0.000144348 0.030187596 0.008069110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.316738962097 -519.316897677519 -0.000158715422 -519.316898136851 -0.000000459332 -519.316950711815 -0.000052574964 -519.316950372038 0.000000339777 -519.316950926014 -0.000000553976 -519.316950931352 -0.000000005338 -519.316950943406 -0.000000012055 -519.316950943478 -0.000000000072 -519.316950943495 -0.000000000016 -519.316950943 10 5.166046108097e+02 -2.484523863915e+03 8.108421568719e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 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 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 -18.756378 -13.979220 -9.943928 -9.922732 -9.920825 -9.908690 -9.901712 -9.900397 -9.899972 -9.899942 -9.894210 -9.890316 -0.921126 -0.823675 -0.768230 -0.706100 -0.677304 -0.666713 -0.613576 -0.574038 -0.538874 -0.531414 -0.516560 -0.461667 -0.449573 -0.433670 -0.414944 -0.410039 -0.399733 -0.382470 -0.370829 -0.365170 -0.352896 -0.346114 -0.329017 -0.316395 -0.308121 -0.294684 -0.290180 -0.289701 -0.274168 -0.219859 -0.215965 -0.214357 -0.168081 -0.032372 -0.032035 0.037030 0.071927 0.085422 0.095267 0.104798 0.108616 0.119564 0.123310 0.136868 0.140948 0.145819 0.155456 0.168726 0.171001 0.172544 0.182584 0.194943 0.196060 0.202073 0.205488 0.228430 0.236178 0.238168 0.241948 0.261131 0.276653 0.281690 0.292759 0.298516 0.301554 0.315638 0.322243 0.335133 0.350443 0.353017 0.358799 0.362983 0.368766 0.375667 0.386728 0.404748 0.409718 0.415412 0.424969 0.433896 0.443117 0.444591 0.474671 0.491568 0.494455 0.508145 0.512803 0.589810 0.612704 0.629054 0.635790 0.658266 0.670149 0.718609 0.725524 0.764163 0.765668 0.787201 0.832808 0.848171 0.898102 0.903581 0.913305 0.928926 0.957563 0.971224 0.987220 0.995732 1.008195 1.019039 1.045939 1.048514 1.078175 1.095639 1.118418 1.136942 1.146440 1.182365 1.205304 1.236873 1.272855 1.330734 1.341150 1.479473 1.561394 1.653763 22.324297 22.492371 22.539107 22.560604 22.583373 22.623642 22.650012 22.668366 22.686817 22.782164 31.514279 41.483796 29.119208 22.048854 15.960569 15.958035 15.959367 15.955533 15.956025 15.956095 15.956006 15.955326 15.954693 15.956808 2.548490 1.731624 1.502015 1.481514 1.621574 1.608452 1.616978 1.571833 1.444894 1.306879 1.462398 1.231009 1.366600 1.036279 1.218561 1.266011 1.301452 1.367233 1.210557 1.178447 1.179158 1.286924 1.586106 1.207750 1.107412 1.232942 1.256395 1.512766 2.001921 1.128469 2.038963 1.315717 1.638461 1.365214 1.403603 1.430765 1.286664 1.328408 1.326027 1.320004 1.174596 1.209395 1.244886 1.119515 1.235966 1.199817 1.299829 1.442987 1.250292 1.247697 1.344099 1.592659 1.329855 1.409744 1.607542 1.146722 1.354365 1.566185 1.154780 1.316161 1.235086 1.356697 1.123458 1.091232 1.535012 1.540497 1.570538 1.678728 1.570733 1.282876 1.967550 1.664975 1.684484 1.686578 1.590622 1.939986 1.560441 1.877141 1.734245 2.019257 2.410684 2.381930 2.440314 1.646205 1.619672 2.169311 2.316621 2.266087 2.015607 2.342664 3.251565 2.262737 2.070874 2.828038 2.259080 2.597882 2.395085 2.459945 2.660209 3.020316 3.069624 3.058204 2.954372 2.998896 2.986482 2.978907 2.971639 2.742846 2.614652 2.634196 2.850196 2.727705 2.658789 2.766831 2.614733 2.691788 2.560790 2.576377 2.688108 2.808185 2.816440 2.704579 2.813909 2.891599 3.616190 4.551303 57.408298 57.406669 57.410043 57.405971 57.397120 57.401960 57.382884 57.384300 57.396200 57.380926 80.073165 105.852184 5.166046108097D+02 PT1274.700S 2017-06-13T10:32:10.000+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 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.430729 -0.241610 -0.365628 -0.393965 -0.548200 0.496073 -0.337738 -0.414095 -0.419012 -0.234643 -0.235808 -0.242721 0.208300 0.176316 0.203155 0.240089 0.217597 0.190806 0.245029 0.184001 0.186946 0.243733 0.237481 0.230333 0.229512 0.232426 0.342351 0.00000 -9.90869 -9.90171 -9.90040 -9.89997 -9.89994 -9.89421 -9.89032 -0.92113 -0.82368 -0.76823 -0.70610 -0.67730 -0.66671 -0.61358 -0.57404 -0.53887 -0.53141 -0.51656 -0.46167 -0.44957 -0.43367 -0.41494 -0.41004 -0.39973 -0.38247 -0.37083 -0.36517 -0.35290 -0.34611 -0.32902 -0.31640 -0.30812 -0.29468 -0.29018 -0.28970 -0.27417 -0.21986 -0.21597 -0.21436 -0.16808 -0.03237 -0.03204 0.03703 0.07193 0.08542 0.09527 0.10480 0.10862 0.11956 0.12331 0.13687 0.14095 0.14582 0.15546 0.16873 0.17100 0.17254 0.18258 0.19494 0.19606 0.20207 0.20549 0.22843 0.23618 0.23817 0.24195 0.26113 0.27665 0.28169 0.29276 0.29852 0.30155 0.31564 0.32224 0.33513 0.35044 0.35302 0.35880 0.36298 0.36877 0.37567 0.38673 0.40475 0.40972 0.41541 0.42497 0.43390 0.44312 0.44459 0.47467 0.49157 0.49446 0.50814 0.51280 0.58981 0.61270 0.62905 0.63579 0.65827 0.67015 0.71861 0.72552 0.76416 0.76567 0.78720 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0.25348 0.51214 0.26526 0.51330 0.29304 0.50454 0.24370 0.51558 0.30075 0.51542 0.29854 0.51203 0.21494 0.51649 0.25318 0.51632 0.25986 0.51643 0.26016 0.51614 0.25766 0.49073 0.16765 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.451371 -0.300658 -0.346866 -0.386344 -0.480610 0.422436 -0.317733 -0.385087 -0.436446 -0.222971 -0.222596 -0.243824 0.204797 0.169776 0.204977 0.236392 0.222592 0.193667 0.251762 0.183674 0.186031 0.273030 0.230329 0.223822 0.223404 0.226201 0.341617 0.00000 4.60484837e-01 -5.20205586e-01 7.41997967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1704 -1.3222 1.8860 2.5836 -59.1857 -71.7465 -74.7889 -1.4322 11.0419 -1.5336 9.3880 -3.1728 -6.2152 -1.4322 11.0419 -1.5336 56.5572 -2.6273 -2.6748 -15.2885 -11.3028 34.3786 -16.3604 0.3477 -1.0701 18.3895 -3613.7045 -310.1271 -319.7507 -68.7459 274.5261 -122.8465 64.2922 7.4256 82.2608 -848.3964 -933.3341 -96.6600 22.0849 3.7643 -53.9702 0 -519.3169509 9.664E-9 1.704E-5 6.9797677,-2.3588898,-4.6208778,-1.0648425,8.2093687,-1.1401876 C01 [X(C10H15N1O1)] 0.4604848 -0.5202056 0.741998 @ 0.000031627 0.000028848 -0.000018086 0.000048325 -0.000008644 -0.000006611 -0.000055496 0.000009938 -0.000003949 0.000032312 -0.000001079 0.000020963 0.000024847 0.000028643 -0.000007874 -0.000056186 0.000001970 0.000014284 -0.000031049 -0.000020989 0.000030233 0.000047012 -0.000009045 -0.000000506 0.000024999 0.000001443 0.000008577 -0.000023722 0.000002534 -0.000004323 0.000007676 -0.000007913 0.000007991 0.000006875 0.000011738 -0.000014243 0.000004084 -0.000012889 0.000002438 0.000011696 0.000005442 -0.000012100 -0.000003078 0.000003156 -0.000002456 -0.000001237 -0.000002074 -0.000005074 -0.000026934 -0.000003168 -0.000000586 0.000002237 -0.000003168 0.000004784 -0.000016453 -0.000020824 0.000010844 -0.000001931 0.000006943 -0.000002642 -0.000008701 0.000003495 -0.000007057 -0.000009511 0.000003667 -0.000001840 -0.000001584 -0.000001868 -0.000007557 0.000004707 -0.000000850 -0.000000504 -0.000004078 0.000002603 -0.000001797 -0.000000246 -0.000005973 0.000005142 -0.000006193 -0.000011936 -0.000008051 150.11309999999997 AuxInfo=1/0/N:12,10,11,4,8,9,3,7,5,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:27ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s2;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000078448 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,10,11,4,8,9,3,7,5,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:27ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s2;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3728.inp" -scrdir="/scratch/" chk=000078448-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 000078448 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000042 0.061003 0.021378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.264236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 637.7601179514 150 348 150 45 45 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 27 27 27 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 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,4,8,9,3,7,5,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:27ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s2;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.891926 0.000000 3.808993 1.476831 0.000000 2.410636 2.482232 1.540974 0.000000 6.229273 1.477964 2.488847 3.836413 0.000000 7.374565 2.492230 3.835274 4.969069 1.525297 0.000000 1.473210 3.851197 2.554443 1.531002 5.041455 6.327098 0.000000 7.481127 2.926964 4.347493 5.171051 2.558459 1.418460 6.623874 0.000000 8.596748 3.732501 4.983544 6.196180 2.554945 1.417292 7.505098 2.441455 0.000000 8.762224 4.306164 5.747151 6.502945 3.857931 2.458038 7.982615 1.412595 2.819549 0.000000 9.736186 4.893409 6.245497 7.348468 3.858398 2.461023 8.731317 2.824597 1.413931 2.443957 0.000000 9.814065 5.128644 6.570450 7.484482 4.371937 2.846951 8.945365 2.452713 2.449883 1.415116 1.413901 0.000000 4.147605 2.101649 1.109589 2.181880 2.728139 4.105268 2.812795 4.583001 5.273434 5.991002 6.536657 6.843903 0.000000 4.107270 2.171634 1.121825 2.186258 2.783915 4.225279 2.770088 5.010243 5.141735 6.380881 6.487858 7.021953 1.787286 0.000000 2.603005 2.737009 2.184517 1.108375 4.128426 5.104053 2.153063 5.297144 6.239897 6.540914 7.330063 7.464631 3.101108 2.556534 0.000000 2.640362 2.714505 2.173664 1.104773 4.110823 5.041996 2.164573 4.948735 6.380790 6.219288 7.413659 7.348889 2.515156 3.099388 1.781161 0.000000 6.403782 2.091309 2.677162 4.102230 1.110702 2.164661 5.129366 3.010338 3.120408 4.286381 4.365634 4.840299 2.440907 3.044698 4.648990 4.286671 0.000000 6.536309 2.177691 2.819697 4.234529 1.119542 2.166180 5.279159 3.451209 2.638323 4.614334 4.045137 4.856419 3.165185 2.650208 4.415483 4.750518 1.779715 0.000000 4.947486 1.029722 2.090663 2.654515 2.089064 2.705493 4.103253 3.042534 3.807782 4.278592 4.857672 5.054613 2.977231 2.570018 2.472505 2.938838 2.971273 2.551379 0.000000 2.137241 4.164443 2.799740 2.181607 5.194537 6.565528 1.112662 7.067715 7.605206 8.438623 8.897220 9.270412 3.163255 2.547921 2.516395 3.091763 5.338941 5.193118 4.355500 0.000000 2.138670 4.172526 2.817474 2.179628 5.212404 6.545281 1.112462 6.829331 7.753767 8.209456 8.996049 9.200784 2.619206 3.128280 3.082983 2.511772 5.059383 5.518847 4.655489 1.803551 0.000000 6.707751 2.605578 3.904481 4.505705 2.739941 2.165481 5.950963 1.095225 3.426683 2.189225 3.919677 3.451448 4.090655 4.755416 4.714477 4.104382 3.064524 3.787245 2.806269 6.532429 6.118946 0.000000 8.781068 4.055922 5.096248 6.418302 2.755887 2.178944 7.601171 3.437047 1.097639 3.917158 2.177725 3.442232 5.386046 5.019910 6.460340 6.769888 3.273569 2.386402 4.160749 7.547058 7.851162 4.331703 0.000000 9.060768 4.959008 6.360825 6.930555 4.733161 3.448468 8.415178 2.176145 3.915814 1.096275 3.438262 2.179751 6.579015 7.107016 6.964553 6.489972 5.099495 5.579799 4.902908 8.979135 8.628125 2.522703 5.013418 0.000000 10.680809 5.845753 7.145205 8.295651 4.731894 3.450880 9.644597 3.920696 2.178177 3.439304 1.096119 2.180124 7.443918 7.274388 8.241526 8.428561 5.216484 4.726993 5.780616 9.731672 9.923081 5.015732 2.503892 4.346881 0.000000 10.806097 6.193269 7.645025 8.508415 5.467882 3.942925 9.986466 3.446287 3.444134 2.183417 2.181747 1.095974 7.918492 8.107808 8.453258 8.326208 5.913232 5.931274 6.073266 10.331854 10.250292 4.360244 4.348189 2.514160 2.514436 0.000000 0.990296 5.755921 4.559963 3.285163 7.031398 8.246496 2.030557 8.403874 9.450349 9.705584 10.628518 10.747400 4.781635 4.735615 3.524139 3.548960 7.133393 7.277198 5.862298 2.416926 2.406306 7.632842 9.577816 10.014757 11.558818 11.751879 0.000000 C10H15NO 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 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,4,8,9,3,7,5,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:27ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s2;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2297618 0.2720993 0.2565475 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= 5253 NPrTT= 26403 LenC2= 4713 LenP2D= 15889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.06D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.093854015185 -519.156604048791 -0.062750033606 -519.305559612759 -0.148955563968 -519.313173960372 -0.007614347614 -519.316793061984 -0.003619101612 -519.316962641388 -0.000169579404 -519.316979233368 -0.000016591980 -519.316981721873 -0.000002488505 -519.316957769180 0.000023952693 -519.316957885518 -0.000000116338 -519.316957888089 -0.000000002571 -519.316957915690 -0.000000027601 -519.316957917688 -0.000000001998 -519.316957917740 -0.000000000052 -519.316957917752 -0.000000000012 -519.316957918 15 5.166046620784e+02 -2.484523939841e+03 8.108422018934e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862845. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 2.07D+02 7.82D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 5.80D+01 2.00D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 1.76D-01 5.78D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 2.48D-05 6.21D-04. 41 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 9.39D-09 1.16D-05. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 3.81D-13 5.69D-08. 1 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 2.54D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.705 -4.322 114.093 9.803 3.934 72.283 239.380 -6.359 221.273 24.227 13.176 119.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT840.500S 2017-06-13T10:35:47.000+02:00 -18.75639 -13.97924 -9.94393 -9.92273 -9.92083 -9.90868 -9.90170 -9.90039 -9.89996 -9.89993 -9.89420 -9.89032 -0.92113 -0.82368 -0.76822 -0.70610 -0.67730 -0.66671 -0.61358 -0.57404 -0.53887 -0.53141 -0.51656 -0.46166 -0.44957 -0.43367 -0.41495 -0.41004 -0.39973 -0.38247 -0.37083 -0.36517 -0.35289 -0.34611 -0.32902 -0.31639 -0.30811 -0.29468 -0.29018 -0.28970 -0.27417 -0.21986 -0.21597 -0.21436 -0.16809 -0.03236 -0.03203 0.03703 0.07193 0.08543 0.09528 0.10482 0.10862 0.11956 0.12331 0.13688 0.14095 0.14582 0.15546 0.16873 0.17100 0.17255 0.18260 0.19495 0.19606 0.20208 0.20550 0.22845 0.23618 0.23817 0.24196 0.26114 0.27669 0.28171 0.29281 0.29851 0.30156 0.31565 0.32224 0.33513 0.35045 0.35304 0.35879 0.36300 0.36878 0.37566 0.38676 0.40477 0.40991 0.41541 0.42498 0.43390 0.44311 0.44460 0.47467 0.49157 0.49448 0.50814 0.51281 0.58979 0.61267 0.62903 0.63579 0.65820 0.67005 0.71861 0.72552 0.76416 0.76566 0.78718 0.83282 0.84818 0.89810 0.90359 0.91332 0.92893 0.95758 0.97122 0.98723 0.99574 1.00818 1.01903 1.04590 1.04850 1.07820 1.09565 1.11844 1.13695 1.14645 1.18238 1.20531 1.23688 1.27287 1.33076 1.34116 1.47946 1.56139 1.65376 22.32430 22.49237 22.53911 22.56061 22.58337 22.62364 22.65001 22.66837 22.68682 22.78217 31.51426 41.48379 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.451349 -0.300752 -0.346784 -0.386428 -0.480537 0.422575 -0.317718 -0.385182 -0.436484 -0.222967 -0.222574 -0.243828 0.204792 0.169777 0.204992 0.236417 0.222565 0.193653 0.251783 0.183660 0.186026 0.273065 0.230298 0.223815 0.223379 0.226186 0.341621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.109728 -0.048969 0.027784 0.054981 -0.064319 0.422575 0.051967 -0.112117 -0.206187 0.000848 0.000805 -0.017642 0.00000 4.26085437e-01 -9.13891440e-01 1.28933909e-01 1.60705343e+02 -4.32241343e+00 1.14092966e+02 9.80301291e+00 3.93360246e+00 7.22827427e+01 -11.8031 -5.0243 -0.0006 -0.0004 0.0002 6.9570 24.8129 52.5479 57.4810 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 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 24.6829 52.5458 57.2069 77.5440 123.2440 141.5194 154.5554 228.9760 248.7441 283.5842 311.1771 404.9631 435.9079 450.5577 499.9157 596.3931 616.4077 681.5077 707.0063 747.3355 789.2266 809.1649 858.5281 881.9635 915.1518 959.8327 979.3737 982.4085 989.5818 996.0825 1004.9276 1025.5380 1059.0444 1074.0737 1080.4156 1130.2046 1146.5529 1168.5850 1169.7253 1181.1235 1209.9231 1215.5723 1234.4886 1271.4333 1278.7249 1287.3708 1312.9113 1341.3723 1380.5625 1394.3426 1418.1758 1439.8944 1451.4227 1472.3928 1475.8729 1483.4731 1487.1720 1500.7202 1593.7589 1615.0691 2836.0986 2854.7391 2927.6930 2965.4775 2973.5589 2981.0863 2998.4996 3071.7314 3111.5810 3123.3588 3136.8000 3151.2134 3162.8109 3435.3039 3566.1278 4.1757 4.8326 1.9901 3.3737 2.0759 2.6628 3.6710 3.9226 4.5269 1.0857 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