Gaussian 09 GINC-KIMIK2125 CBGUSER 000097781 EM64L-G09RevD.01 21-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 190.13389999999993 0 1 AuxInfo=1/0/N:7,15,14,12,13,10,11,5,6,4,8,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1/rA:32OO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s1s2s4;s8;s8;s10;s11;s12s13;s1;s4;s5;s5;s3;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5104.inp" -scrdir="/scratch/" chk=000097781.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097781 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 9 15 9 5 6 19 5 7 9 16 17 18 8 20 21 22 23 24 10 11 12 25 13 26 14 27 14 28 29 30 31 32 1.3661 1.4311 1.2241 1.4586 1.4558 1.0201 1.5336 1.5296 1.5203 1.0978 1.0971 1.0981 1.5057 1.098 1.0982 1.0959 1.0958 1.0947 1.3879 1.3879 1.3949 1.0864 1.3949 1.0863 1.3947 1.0861 1.3949 1.0862 1.0861 1.0931 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 5 5 6 5 5 5 7 7 9 3 3 3 4 4 17 3 3 3 8 8 20 4 4 4 22 22 23 6 6 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 1 1 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 6 19 19 7 9 16 9 16 16 4 17 18 17 18 18 8 20 21 20 21 21 22 23 24 23 24 24 10 11 11 2 4 4 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 30 31 32 31 32 32 115.5246 110.8797 109.2192 109.8732 112.7645 108.8988 110.1894 109.9323 107.8282 107.0694 111.8779 109.217 109.8644 109.9358 108.9285 106.8903 111.8733 110.3372 110.6006 108.7596 109.0111 106.0709 110.8783 111.2951 111.4318 107.5522 107.3403 108.1625 119.4897 119.5012 121.0091 125.7822 109.4865 124.7243 119.4978 121.1077 119.3944 119.4863 121.1029 119.4106 119.9991 120.0095 119.9914 120.005 120.0039 119.9911 120.0026 120.0047 119.9926 108.1199 110.2338 110.2517 108.7169 108.7311 110.72 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 15 15 9 9 9 6 6 6 19 19 19 5 5 5 19 19 19 7 7 7 9 9 9 16 16 16 5 5 5 9 9 9 16 16 16 5 5 7 7 16 16 3 3 20 20 21 21 6 6 11 11 6 6 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 4 30 31 32 4 17 18 4 17 18 8 20 21 8 20 21 3 17 18 3 17 18 3 17 18 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 10 11 10 11 10 11 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 0.0097 -179.0578 -179.9874 61.2971 -61.2444 -178.1605 59.8963 -57.0456 60.6221 -61.3212 -178.263 179.6856 58.4617 -58.5853 -59.483 179.2931 62.2461 56.5633 178.0933 -65.0917 178.8691 -59.6009 57.2141 -63.9722 57.5578 174.3728 176.3043 56.6282 -64.1965 54.5811 -65.095 174.0803 -61.8173 178.5066 57.6819 58.5065 -120.5731 -177.4928 3.4276 -60.6188 120.3016 -89.9739 90.0033 32.1579 -147.8649 147.3874 -32.6354 179.9882 0.0973 0.0114 -179.8795 -179.9831 -0.0927 -0.0062 179.8841 -0.0154 -179.9646 179.8774 -0.0718 0.0051 179.9658 -179.8871 0.0736 0.0144 -179.9769 179.9636 -0.0277 -0.0093 179.9821 -179.97 0.0214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6787 LenP2D= 22186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.97D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00170 0.00244 0.00316 0.00401 0.00455 0.00717 0.01669 0.02156 0.02157 0.02158 0.02170 0.02181 0.02195 0.02223 0.02242 0.02321 0.02359 0.03841 0.04527 0.04704 0.05004 0.05162 0.05565 0.05674 0.05711 0.05861 0.06692 0.09135 0.09931 0.10336 0.10691 0.11866 0.12784 0.13353 0.15100 0.15766 0.15875 0.15987 0.15995 0.16006 0.16014 0.16103 0.16141 0.16211 0.16278 0.16301 0.18127 0.21783 0.22000 0.22067 0.22661 0.23519 0.23564 0.24929 0.25929 0.26461 0.28743 0.29521 0.29810 0.32034 0.32686 0.33883 0.33931 0.33973 0.33991 0.34069 0.34202 0.34252 0.34327 0.34399 0.34472 0.34627 0.35259 0.35261 0.35267 0.35269 0.35407 0.36897 0.37909 0.39729 0.42509 0.42960 0.44488 0.46154 0.46860 0.47560 0.49759 0.50568 0.93316 RFO step: Lambda=-7.66319838D-09. 1 2 3 0.00242794 0.00000390 0.00000000 0.00000177 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.64578 2.80573 2.36792 2.78742 2.79746 1.94626 2.93787 2.93008 2.87733 2.09028 2.11366 2.09097 2.88205 2.09740 2.11329 2.08730 2.08778 2.08392 2.68094 2.67762 2.66882 2.06980 2.67261 2.07391 2.67457 2.07154 2.67145 2.07120 2.07100 2.07660 2.08427 2.08434 2.01692 2.00514 1.95502 1.94175 1.94545 1.90348 1.90777 1.91439 1.91046 1.88114 1.93107 1.97206 1.89476 1.90497 1.89606 1.86231 1.95268 1.86614 1.97517 1.91219 1.90271 1.85125 1.94386 1.92469 1.90018 1.89416 1.90485 1.89543 2.10421 2.10424 2.07452 2.14097 1.94523 2.19698 2.10381 2.06889 2.11045 2.10689 2.08624 2.09005 2.09892 2.09150 2.09277 2.09560 2.09233 2.09523 2.08659 2.09880 2.09779 1.82923 1.92416 1.92361 1.94181 1.94091 1.90346 -0.01445 3.12220 3.13158 1.04040 -1.06178 -2.97401 1.16726 -0.89488 1.07142 -1.07049 -3.13263 3.06367 0.97009 -1.06177 -0.97512 -3.06871 1.18262 1.11912 -2.98357 -0.95922 -3.04777 -0.86727 1.15707 -0.99514 1.18536 -3.07348 -3.02512 1.15398 -0.92391 1.14813 -0.95595 -3.03384 -0.91243 -3.01652 1.18877 2.18945 -0.95729 -1.95863 1.17782 0.12007 -3.02666 -0.72231 2.44190 1.34409 -1.77489 -2.92030 0.24390 -3.11338 0.03636 0.00598 -3.12746 3.10972 -0.03229 -0.00964 3.13153 0.00068 3.14028 3.13393 -0.00966 0.00663 -3.14096 -3.13454 0.00106 -0.00379 3.14115 3.13980 0.00156 0.00016 3.13841 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0.00015 -0.00005 0.00012 0.00010 -0.00033 -0.00349 -0.00365 -0.00369 0.00073 0.00062 0.00066 0.00031 0.00020 0.00024 -0.00027 -0.00025 -0.00025 0.00017 0.00019 0.00019 -0.00047 -0.00032 -0.00051 -0.00062 -0.00047 -0.00066 -0.00032 -0.00017 -0.00036 0.00007 -0.00001 -0.00003 0.00001 -0.00007 -0.00008 0.00011 0.00003 0.00001 0.00316 0.00271 0.00309 0.00264 0.00283 0.00239 -0.00068 -0.00062 -0.00066 -0.00060 -0.00073 -0.00067 0.00005 0.00008 -0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00004 -0.00002 0.00001 -0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00005 0.00003 0.00003 0.00000 -0.00006 -0.00003 -0.00003 0.00000 0.00001 -0.00005 0.00001 0.00001 0.00002 0.00001 -0.00006 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00006 -0.00007 -0.00002 -0.00002 -0.00003 -0.00001 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-0.00010 -0.00009 -0.00003 -0.00008 0.00013 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00014 0.00015 0.00008 -0.00003 0.00019 0.00021 -0.00026 -0.00019 0.00007 0.00005 0.00007 0.00005 -0.00003 -0.00005 -0.00010 0.00001 0.00002 0.00005 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00008 0.00009 0.00001 0.00000 -0.00004 0.00003 0.00000 0.00005 0.00004 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00017 0.00017 -0.00010 0.00006 -0.00020 -0.00067 -0.00478 -0.00500 -0.00500 0.00086 0.00082 0.00086 0.00048 0.00044 0.00048 -0.00014 -0.00011 -0.00012 0.00027 0.00030 0.00029 -0.00046 -0.00035 -0.00052 -0.00067 -0.00056 -0.00073 -0.00034 -0.00024 -0.00040 -0.00011 -0.00021 -0.00016 -0.00016 -0.00026 -0.00021 0.00001 -0.00009 -0.00004 0.00431 0.00383 0.00424 0.00375 0.00391 0.00342 -0.00081 -0.00078 -0.00080 -0.00077 -0.00087 -0.00084 0.00004 0.00006 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 2.64567 2.80583 2.36796 2.78732 2.79737 1.94623 2.93779 2.93021 2.87734 2.09029 2.11366 2.09096 2.88207 2.09740 2.11330 2.08730 2.08778 2.08392 2.68097 2.67758 2.66881 2.06980 2.67264 2.07390 2.67459 2.07154 2.67144 2.07120 2.07100 2.07659 2.08423 2.08435 2.01692 2.00528 1.95517 1.94183 1.94542 1.90367 1.90799 1.91413 1.91027 1.88121 1.93113 1.97214 1.89481 1.90494 1.89601 1.86221 1.95269 1.86616 1.97522 1.91214 1.90269 1.85122 1.94384 1.92469 1.90009 1.89425 1.90486 1.89543 2.10418 2.10427 2.07452 2.14101 1.94527 2.19689 2.10381 2.06889 2.11045 2.10689 2.08626 2.09004 2.09891 2.09151 2.09277 2.09561 2.09233 2.09523 2.08659 2.09881 2.09778 1.82921 1.92421 1.92344 1.94198 1.94080 1.90352 -0.01465 3.12152 3.12680 1.03541 -1.06678 -2.97315 1.16807 -0.89402 1.07191 -1.07006 -3.13215 3.06353 0.96998 -1.06189 -0.97485 -3.06840 1.18291 1.11866 -2.98392 -0.95974 -3.04843 -0.86784 1.15635 -0.99548 1.18512 -3.07388 -3.02523 1.15377 -0.92407 1.14797 -0.95621 -3.03406 -0.91242 -3.01661 1.18874 2.19376 -0.95346 -1.95439 1.18157 0.12398 -3.02324 -0.72311 2.44112 1.34329 -1.77566 -2.92117 0.24307 -3.11334 0.03642 0.00599 -3.12743 3.10969 -0.03232 -0.00963 3.13154 0.00069 3.14027 3.13391 -0.00969 0.00661 -3.14095 -3.13457 0.00106 -0.00381 3.14114 3.13979 0.00156 0.00020 3.13843 -3.13541 0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.010737 0.002428 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.289801e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 9 15 9 5 6 19 5 7 9 16 17 18 8 20 21 22 23 24 10 11 12 25 13 26 14 27 14 28 29 30 31 32 1.4001 1.4847 1.2531 1.475 1.4804 1.0299 1.5547 1.5505 1.5226 1.1061 1.1185 1.1065 1.5251 1.1099 1.1183 1.1046 1.1048 1.1028 1.4187 1.4169 1.4123 1.0953 1.4143 1.0975 1.4153 1.0962 1.4137 1.096 1.0959 1.0989 1.1029 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 5 5 6 5 5 5 7 7 9 3 3 3 4 4 17 3 3 3 8 8 20 4 4 4 22 22 23 6 6 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 1 1 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 6 19 19 7 9 16 9 16 16 4 17 18 17 18 18 8 20 21 20 21 21 22 23 24 23 24 24 10 11 11 2 4 4 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 30 31 32 31 32 32 115.5609 114.8858 112.0147 111.254 111.4658 109.0612 109.3074 109.6865 109.4614 107.7813 110.6423 112.9909 108.5618 109.1469 108.6364 106.7027 111.8802 106.9219 113.1689 109.5602 109.0175 106.0687 111.3749 110.2766 108.8721 108.5273 109.1399 108.6001 120.5625 120.5638 118.8613 122.6684 111.4534 125.8775 120.5395 118.5387 120.9201 120.716 119.5329 119.7512 120.259 119.8341 119.9068 120.0691 119.8819 120.0481 119.553 120.2525 120.1943 104.8072 110.2462 110.2148 111.2574 111.2057 109.06 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 15 15 9 9 9 6 6 6 19 19 19 5 5 5 19 19 19 7 7 7 9 9 9 16 16 16 5 5 5 9 9 9 16 16 16 5 5 7 7 16 16 3 3 20 20 21 21 6 6 11 11 6 6 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 4 30 31 32 4 17 18 4 17 18 8 20 21 8 20 21 3 17 18 3 17 18 3 17 18 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 10 11 10 11 10 11 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 -0.8277 178.8888 179.4265 59.6108 -60.8352 -170.3984 66.879 -51.2729 61.388 -61.3347 -179.4866 175.5354 55.5819 -60.8349 -55.8704 -175.8239 67.7593 64.1209 -170.9461 -54.9595 -174.6242 -49.6912 66.2955 -57.0171 67.9159 -176.0975 -173.3267 66.1181 -52.9364 65.7832 -54.772 -173.8264 -52.2786 -172.8338 68.1118 125.446 -54.8486 -112.2214 67.4841 6.8796 -173.415 -41.385 139.9106 77.0108 -101.6936 -167.3209 13.9747 -178.3837 2.0833 0.3425 -179.1905 178.174 -1.8501 -0.5522 179.4237 0.0392 179.9248 179.561 -0.5534 0.3801 -179.9635 -179.5957 0.0607 -0.2172 179.9747 179.8972 0.0892 0.0094 179.8175 -179.6464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:7,15,14,12,13,10,11,5,6,4,8,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1/rA:32OO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s1s2s4;s8;s8;s10;s11;s12s13;s1;s4;s5;s5;s3;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306563 0.000000 4.175235 4.717556 0.000000 2.358636 2.435159 2.479226 0.000000 2.815323 3.459811 1.458562 1.533647 0.000000 5.052247 5.803033 1.455845 3.773923 2.400105 0.000000 3.696437 2.773811 2.973398 1.529569 2.550893 4.312255 0.000000 6.440835 7.103929 2.453533 4.932401 3.748646 1.505669 5.215134 0.000000 1.366091 1.224120 3.794269 1.520306 2.484716 4.883714 2.497284 6.205048 0.000000 7.357666 7.659455 3.277699 5.632822 4.555278 2.500174 5.570095 1.387939 6.920485 0.000000 7.016303 7.963186 3.278079 5.656095 4.559583 2.500287 6.089663 1.387900 6.951230 2.416076 0.000000 8.652848 8.953920 4.506477 6.857370 5.863780 3.781991 6.704113 2.403861 8.210838 1.394866 2.789876 0.000000 8.364495 9.215022 4.506670 6.876433 5.867071 3.782002 7.141543 2.403717 8.236720 2.789632 1.394900 2.415912 0.000000 9.098636 9.658947 5.009070 7.402720 6.420188 4.281277 7.411543 2.775608 8.797235 2.415831 2.416109 1.394707 1.394911 0.000000 1.431106 2.714946 5.546306 3.690915 4.137466 6.314071 4.862379 7.751681 2.366241 8.653678 8.339949 9.978530 9.707707 10.452096 0.000000 2.591472 3.103216 2.775223 1.097830 2.172434 4.123578 2.138466 5.127810 2.120469 5.961090 5.603112 7.077607 6.778793 7.436376 3.946682 0.000000 2.479348 3.839965 2.093933 2.168694 1.097141 2.641737 3.494112 4.042833 2.718828 5.068455 4.627201 6.349651 6.003300 6.744809 3.737560 2.492771 0.000000 3.129986 3.382127 2.102813 2.156532 1.098141 2.629400 2.827224 4.035645 2.684229 4.623255 5.061161 6.000757 6.344224 6.741314 4.231741 3.068920 1.763442 0.000000 4.332669 5.093732 1.020055 2.684292 2.036527 2.041971 3.278232 2.664150 4.073941 3.657358 3.063631 4.694745 4.248481 4.937245 5.750120 2.555001 2.385235 2.946376 0.000000 5.241236 5.757444 2.106241 4.068019 2.646925 1.098015 4.476151 2.129797 4.990930 2.622147 3.336178 3.989145 4.490777 4.749579 6.383934 4.659634 2.993697 2.397548 2.954024 0.000000 4.887640 6.048850 2.109619 4.092750 2.651962 1.098161 4.945915 2.133128 5.021383 3.337072 2.628933 4.493020 3.995299 4.753972 6.070308 4.327397 2.417211 2.969111 2.418720 1.754761 0.000000 3.968889 2.676294 3.997532 2.176052 3.500877 5.376969 1.095853 6.244961 2.709366 6.588352 7.046629 7.661683 8.059048 8.334864 4.971845 2.494078 4.325246 3.798378 4.157536 5.569215 5.965636 0.000000 4.057678 2.786386 3.286669 2.181215 2.794476 4.403935 1.095775 5.351235 2.799658 5.520397 6.410268 6.707145 7.456597 7.585959 5.080371 3.064634 3.808108 2.630249 3.863033 4.295805 5.116856 1.768018 0.000000 4.522954 3.859862 2.707094 2.182129 2.854705 4.049831 1.094728 4.664338 3.459841 4.923819 5.480436 5.929156 6.398786 6.595695 5.792106 2.474935 3.835650 3.272631 2.874848 4.347409 4.810922 1.764776 1.773979 0.000000 7.234188 7.265399 3.360287 5.475324 4.441743 2.717186 5.246803 2.159803 6.668034 1.086412 3.404622 2.147909 3.875999 3.396230 8.470060 5.982434 5.097117 4.280919 3.978851 2.442707 3.680210 6.269375 4.996743 4.690518 0.000000 6.601669 7.826141 3.360889 5.517925 4.449565 2.717265 6.191376 2.159635 6.724806 3.404503 1.086313 3.876145 2.148032 3.396517 7.888793 5.329755 4.283686 5.088141 2.951971 3.681546 2.451234 7.102764 6.625850 5.685886 4.308996 0.000000 9.437344 9.534420 5.314106 7.555323 6.624592 4.652793 7.225777 3.389429 8.891610 2.154208 3.875961 1.086085 3.400084 2.153872 10.745500 7.847159 7.203356 6.653232 5.583451 4.689004 5.437519 8.150358 7.121034 6.430695 2.471303 4.962226 0.000000 8.963184 9.967243 5.314555 7.586242 6.629927 4.652943 7.936406 3.389371 8.934246 3.875813 2.154258 3.400139 1.086181 2.154132 10.294967 7.363163 6.654374 7.197845 4.906946 5.436342 4.696122 8.805791 8.342159 7.187036 4.962176 2.471512 4.296959 0.000000 10.155790 10.688707 6.061961 8.421252 7.486210 5.367425 8.365203 3.861756 9.838820 3.400161 3.400320 2.154067 2.154121 1.086148 11.518501 8.416797 7.816159 7.813456 5.943997 5.814297 5.818761 9.251281 8.547156 7.497081 4.291593 4.291771 2.480761 2.480808 0.000000 2.053319 3.785809 5.985909 4.410040 4.642993 6.609054 5.725190 8.033521 3.275503 9.047041 8.489324 10.350094 9.866330 10.717792 1.093147 4.521500 4.003966 4.813763 6.107566 6.740163 6.187361 5.898625 6.002137 6.575473 8.956782 7.923413 11.179520 10.372563 11.779673 0.000000 2.080509 2.716197 5.783232 4.048760 4.327194 6.429973 5.067395 7.914227 2.666340 8.709922 8.639559 10.076622 10.015854 10.666027 1.094210 4.553586 4.027448 4.136581 6.162541 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4.346805 0.000000 10.712950 10.550831 6.187928 8.488900 7.639475 5.467065 8.380924 3.942283 9.944053 3.445518 3.444050 2.183367 2.181258 1.095926 12.147210 8.402583 8.134354 7.915463 6.058027 5.914889 5.930049 9.094747 8.795229 7.372544 4.358257 4.348257 2.514024 2.513663 0.000000 2.060563 3.797452 6.694430 4.475679 5.522250 7.913194 5.388832 9.138186 3.320078 9.489262 10.156886 10.764037 11.361347 11.641732 1.098887 4.308732 5.231725 5.997181 6.611526 8.177949 7.929736 5.118658 5.759725 6.325740 8.883292 10.125447 11.180709 12.182678 12.644354 0.000000 2.134079 2.703035 6.176090 4.142006 4.804576 7.180717 5.196313 8.566923 2.728950 9.095220 9.542917 10.455086 10.850554 11.267590 1.102947 4.351122 4.374104 5.038439 6.319778 7.277598 7.093711 5.255107 5.304188 6.170419 8.552939 9.396434 10.982375 11.641091 12.324887 1.817388 0.000000 2.133716 2.729189 6.533968 4.134924 5.229178 7.719567 4.699771 9.013280 2.737358 9.279105 10.158708 10.607288 11.388719 11.595641 1.102988 4.386031 5.172513 5.395703 6.709419 7.747513 7.882389 4.435139 4.753446 5.769657 8.557690 10.193397 10.970074 12.281219 12.620157 1.816860 1.796556 0.000000 1.9425413 0.1806870 0.1742748 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6707 LenP2D= 21907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.06D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.451440101065 -671.462826372848 -0.011386271782 -671.657081173881 -0.194254801033 -671.039197316185 0.617883857696 -671.709721129428 -0.670523813243 -671.768315565462 -0.058594436035 -671.769967458166 -0.001651892704 -671.770020399627 -0.000052941460 -671.770029908644 -0.000009509018 -671.770094674910 -0.000064766265 -671.770094445740 0.000000229170 -671.770094882864 -0.000000437124 -671.770094888423 -0.000000005559 -671.770094913646 -0.000000025223 -671.770094913919 -0.000000000273 -671.770094913938 -0.000000000019 -671.770094913930 0.000000000008 -671.770094914 17 6.694017751084e+02 -3.445211362563e+03 1.164574816157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 4160749568 MDV= 4015778101 LenX= 4015778101 LenY= 4015743804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20869361e-01 -1.11103389e+00 -1.11663081e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1 1 1 1 -0.010300691 -0.015722537 -0.006118023 0.033387348 0.020439827 0.013817698 0.002307828 0.014750675 0.001301621 0.002321629 0.009033964 -0.000467216 0.002468418 -0.002747243 -0.002705620 -0.010458356 -0.002670400 0.005171160 -0.001110614 0.004541450 -0.002786627 0.026076228 -0.005010892 0.008713982 -0.037811871 0.000630758 -0.015022448 -0.006484248 0.012218172 0.005653314 -0.005276344 -0.008739117 -0.008709844 -0.005327044 0.010670945 0.004847858 -0.006373772 -0.007750004 -0.009322901 -0.012624630 0.001543781 -0.004025616 0.019954372 -0.012304324 0.007025757 -0.002238798 -0.006683231 -0.005901173 0.008601882 -0.011212982 0.001963236 -0.001599897 0.003876506 0.005560418 -0.004096645 0.001043813 -0.010573422 0.004452107 0.004540429 0.003641727 0.001185408 -0.014758821 0.002782797 0.005414595 0.001858232 -0.001832249 0.000165708 0.002005395 0.004794300 -0.006039622 -0.001627634 0.000081197 0.005152103 0.002615272 0.003523910 0.004792139 -0.005848370 -0.000810011 -0.003576220 0.005260184 0.002450616 -0.003500885 -0.004115509 -0.004179026 -0.006481079 0.000998956 -0.001689368 -0.003784882 -0.005012985 -0.001768186 0.004374334 0.003961330 0.005018386 0.006431498 0.004214358 -0.000436248 0.037811871 0.009039262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.786826827537 -671.786836408125 -0.000009580587 -671.786836417082 -0.000000008957 -671.786836423983 -0.000000006901 -671.786836434302 -0.000000010319 -671.786836435626 -0.000000001324 -671.786836435630 -0.000000000004 -671.786836435658 -0.000000000027 -671.786836436 8 6.683983811608e+02 -3.409221667584e+03 1.147265062078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 4160749568 MDV= 4015778101 LenX= 4015778101 LenY= 4015743804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808100 -18.759300 -13.985427 -10.024815 -9.950415 -9.926452 -9.925707 -9.920189 -9.911841 -9.904521 -9.903485 -9.903164 -9.902998 -9.898279 -9.884093 -1.006353 -0.928471 -0.829737 -0.771904 -0.729017 -0.686839 -0.670175 -0.656500 -0.620137 -0.589858 -0.556460 -0.541220 -0.523771 -0.494739 -0.461989 -0.452125 -0.434273 -0.422146 -0.417427 -0.408708 -0.400586 -0.390801 -0.388232 -0.373286 -0.369472 -0.363100 -0.359218 -0.341898 -0.336767 -0.324664 -0.315619 -0.304968 -0.301956 -0.300089 -0.294675 -0.289175 -0.257657 -0.225952 -0.223086 -0.218191 -0.174304 -0.045777 -0.036022 -0.034799 0.041919 0.069033 0.087339 0.091002 0.099559 0.105538 0.111539 0.121634 0.124550 0.133940 0.136707 0.141808 0.144927 0.151002 0.162964 0.166438 0.168986 0.175211 0.177842 0.186844 0.188987 0.192696 0.198981 0.213614 0.219141 0.228863 0.233892 0.245883 0.250566 0.258070 0.266042 0.268904 0.274532 0.286016 0.291403 0.297326 0.308380 0.310736 0.328980 0.338727 0.345977 0.352373 0.357358 0.362521 0.370846 0.373319 0.375630 0.396511 0.406385 0.409465 0.415830 0.418653 0.424150 0.434362 0.441397 0.459142 0.471908 0.490963 0.491291 0.501664 0.509091 0.516605 0.528049 0.585765 0.609785 0.620681 0.631559 0.656180 0.663596 0.704088 0.714529 0.721782 0.751105 0.777727 0.786526 0.806504 0.833488 0.849071 0.864101 0.888038 0.893584 0.908900 0.923097 0.936195 0.961636 0.993101 1.003023 1.015093 1.017400 1.035511 1.044111 1.051195 1.078576 1.089708 1.101258 1.114704 1.116994 1.152621 1.161014 1.178873 1.187215 1.217092 1.261926 1.322695 1.332444 1.385745 1.478898 1.566461 1.669238 1.716657 22.318675 22.421123 22.502024 22.533654 22.557184 22.568450 22.608625 22.632157 22.657800 22.668803 22.684105 22.780124 31.508082 41.497769 41.549882 29.116135 29.117066 22.048833 15.956496 15.958554 15.957996 15.958766 15.957020 15.955496 15.955999 15.955973 15.956245 15.955178 15.954699 15.956882 2.489538 2.824000 1.729528 1.497287 1.494446 1.606573 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2.474037 2.534619 2.616594 2.864688 2.597275 2.833413 2.856322 2.847987 2.943663 2.946365 3.020248 2.903706 2.796448 3.046460 2.873540 2.877644 2.661840 2.658460 2.890704 2.754915 2.646983 2.656870 2.681624 2.660045 2.647236 2.688959 2.647477 2.622475 2.844164 2.687321 2.764346 2.707558 2.963308 2.890312 3.561992 5.066239 5.373935 57.408299 57.404801 57.391251 57.409185 57.405917 57.402900 57.401226 57.401041 57.384293 57.381594 57.395976 57.381039 80.073237 105.849501 105.841268 6.683983811608D+02 PT3343S 2017-06-21T20:48:52.000+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 29 30 31 32 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 H H H H -0.240913 -0.204888 -0.251832 -0.190358 -0.400206 -0.540363 -0.695284 0.495145 0.200967 -0.414706 -0.420086 -0.235081 -0.235847 -0.242426 -0.525490 0.230468 0.228502 0.214318 0.246207 0.219101 0.191291 0.222010 0.219130 0.238460 0.244778 0.238217 0.231029 0.229912 0.232976 0.235211 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85924 0.95608 0.88693 1.01093 1.22054 1.17460 0.20866 0.43694 0.38037 1.13254 0.85915 0.97689 0.85111 1.25640 1.05013 1.06969 0.41290 0.39194 0.24216 1.15935 0.83102 0.83249 0.75958 0.89760 1.22199 0.92778 0.09792 0.46570 0.11047 1.17431 0.81404 0.72658 0.59852 0.83806 0.87502 0.91828 0.05373 0.02906 0.13883 1.17434 0.81425 0.73107 0.64027 0.79536 0.91780 0.91228 0.02959 0.21466 0.16117 1.17430 0.81420 0.72909 0.67713 0.83436 0.92309 0.88621 0.05526 0.22875 0.15955 1.17424 0.81433 0.72523 0.70133 0.93888 0.83732 0.93000 0.22825 0.12386 0.22534 1.17442 0.81399 0.75656 0.40595 0.89280 0.90096 0.78263 -0.11725 -0.19551 0.15926 1.17469 0.81383 0.80677 0.28044 0.88124 0.72145 0.81650 0.05376 0.16753 0.06511 1.17439 0.81403 0.75226 0.55603 0.92594 0.90489 0.77972 0.12593 0.13956 0.20313 1.17440 0.81406 0.75165 0.55244 0.90659 0.91523 0.78812 0.08366 0.21315 0.24349 1.17442 0.81414 0.75542 0.51960 0.90424 0.91648 0.78165 -0.02304 0.14834 0.23204 1.17442 0.81415 0.75576 0.51743 0.91573 0.90719 0.77905 0.09952 0.05728 0.20057 1.17442 0.81418 0.75552 0.52906 0.92258 0.89489 0.78406 0.13140 0.01271 0.22394 1.17437 0.81434 0.75156 0.67097 0.70216 0.95746 0.96950 0.07782 0.19581 0.19098 0.51275 0.25631 0.51369 0.28625 0.51293 0.25628 0.50485 0.24368 0.51220 0.25997 0.51372 0.29089 0.51110 0.27143 0.50861 0.26378 0.50654 0.24522 0.51279 0.22420 0.51639 0.25157 0.51627 0.25945 0.51630 0.25914 0.51605 0.25684 0.51319 0.25362 0.50979 0.24850 0.50990 0.24839 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H H H -0.266723 -0.242912 -0.303892 -0.166435 -0.390785 -0.481946 -0.698785 0.426193 0.218669 -0.375878 -0.442803 -0.223300 -0.221110 -0.242767 -0.504962 0.230947 0.200061 0.230789 0.251471 0.227829 0.195387 0.217470 0.227611 0.248244 0.263010 0.232043 0.224276 0.224565 0.227111 0.233192 0.241714 0.241717 0.00000 1.15266257e-01 -4.75369602e-01 -6.20817185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2930 -1.2083 -1.5780 2.0089 -78.4173 -84.6593 -95.6786 -2.4007 -5.8682 -2.5402 7.8344 1.5925 -9.4269 -2.4007 -5.8682 -2.5402 50.1466 10.7772 -10.3533 -6.4259 -24.9033 -56.5085 -12.3628 5.0711 -2.7990 9.5321 -5982.3987 -576.2740 -339.9914 -98.2597 -140.1432 30.3483 33.1085 -85.2388 55.6013 -1182.1262 -1373.8920 -153.3902 -20.6026 -10.2823 1.9289 0 -671.7868364 4.993E-9 7.459E-6 5.8246958,1.1839585,-7.0086544,-1.7848489,-4.3628691,-1.888602 C01 [X(C12H17N1O2)] 0.1152663 -0.4753696 -0.6208172 @ 0.000014990 0.000023823 0.000009447 0.000007740 -0.000002423 0.000007149 0.000004034 0.000005488 0.000000973 -0.000015377 0.000011977 0.000002354 0.000000346 -0.000011256 -0.000002888 0.000001407 0.000000175 -0.000006807 0.000002996 0.000000327 -0.000008947 0.000002148 -0.000014600 0.000001582 0.000007832 -0.000021560 -0.000000116 -0.000017773 0.000019833 -0.000009325 0.000015898 0.000002148 -0.000000932 0.000014793 0.000002869 0.000005203 -0.000008036 0.000010124 -0.000008469 -0.000007285 -0.000014227 0.000000804 -0.000021028 -0.000009520 -0.000007403 0.000003498 -0.000002129 0.000000037 0.000002091 0.000000622 -0.000000062 -0.000003005 -0.000002699 -0.000000265 -0.000004047 0.000003509 -0.000003374 -0.000003128 0.000000938 0.000000180 0.000001521 -0.000006570 0.000001032 -0.000000901 -0.000001869 0.000005484 -0.000001604 -0.000001178 0.000006707 -0.000002431 0.000000854 0.000006515 0.000004182 -0.000003102 0.000002989 -0.000002844 -0.000002814 -0.000005032 -0.000000911 0.000001002 0.000000032 0.000000865 -0.000002495 -0.000003796 0.000000464 0.000002636 -0.000001485 -0.000000502 0.000000638 0.000001183 0.000000965 0.000005400 0.000007974 0.000003098 0.000004079 -0.000000743 190.13389999999993 AuxInfo=1/0/N:7,15,14,12,13,10,11,5,6,4,8,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1/rA:32OO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s1s2s4;s8;s8;s10;s11;s12s13;s1;s4;s5;s5;s3;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000097781 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:7,15,14,12,13,10,11,5,6,4,8,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1/rA:32OO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s1s2s4;s8;s8;s10;s11;s12s13;s1;s4;s5;s5;s3;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6505.inp" -scrdir="/scratch/" chk=000097781-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097781 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000135 0.000031 0.129850 0.030344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.267342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 921.7713770057 184 428 184 56 56 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:7,15,14,12,13,10,11,5,6,4,8,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1/rA:32OO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s1s2s4;s8;s8;s10;s11;s12s13;s1;s4;s5;s5;s3;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329020 0.000000 4.701203 4.438788 0.000000 2.416197 2.474832 2.491891 0.000000 3.541459 3.019212 1.475038 1.554653 0.000000 5.966311 5.393422 1.480352 3.843725 2.490970 0.000000 3.436080 3.122739 3.037977 1.550535 2.566196 4.326826 0.000000 7.176708 6.780559 2.490014 4.965071 3.833429 1.525115 5.198483 0.000000 1.400089 1.253050 3.814009 1.522619 2.506279 4.995533 2.512599 6.282735 0.000000 7.480929 7.157569 2.948050 5.151440 4.358092 2.557152 4.997442 1.418694 6.594933 0.000000 8.274361 7.933410 3.710123 6.197436 4.968712 2.555658 6.571579 1.416933 7.448755 2.441516 0.000000 8.779916 8.549934 4.318447 6.479364 5.753085 3.856974 6.238350 2.458334 7.952201 1.412280 2.820376 0.000000 9.469374 9.212522 4.874587 7.342601 6.231995 3.858886 7.562315 2.460703 8.677299 2.824266 1.414284 2.444443 0.000000 9.698578 9.488763 5.123535 7.467501 6.565344 4.371172 7.423520 2.846357 8.902242 2.451963 2.449934 1.415320 1.413671 0.000000 1.484730 2.731989 6.057536 3.787519 4.774552 7.227313 4.680606 8.522871 2.441006 8.893145 9.584897 10.216905 10.828487 11.118018 0.000000 2.389742 3.316298 2.716923 1.106130 2.185779 4.156150 2.184152 5.098144 2.137887 5.242975 6.252646 6.475387 7.321594 7.421790 3.873298 0.000000 3.455846 3.131025 2.171539 2.192868 1.118502 2.864114 3.522046 4.276981 2.659059 5.054480 5.183210 6.415642 6.521002 7.052613 4.540693 2.570659 0.000000 4.057809 2.831382 2.106934 2.177317 1.106496 2.672959 2.751921 4.077670 2.782738 4.596151 5.225009 6.006352 6.503028 6.836712 5.108639 3.089338 1.785155 0.000000 4.711047 4.940364 1.029918 2.738959 2.091739 2.087475 3.421829 2.695608 4.101220 3.085005 3.752914 4.303790 4.809881 5.039669 6.127325 2.529577 2.511837 2.985598 0.000000 6.210547 5.214893 2.092793 4.055845 2.681070 1.109897 4.338948 2.165937 5.061480 2.977602 3.154266 4.264133 4.391133 4.842013 7.377318 4.623380 3.169728 2.385464 2.969874 0.000000 6.115381 5.607494 2.178238 4.292239 2.821984 1.118303 5.074034 2.165203 5.245634 3.456447 2.629660 4.618278 4.039371 4.855207 7.280078 4.536825 2.744619 3.063066 2.548004 1.780330 0.000000 3.385397 3.520415 3.994509 2.207398 3.531010 5.352539 1.104551 6.134189 2.825750 5.808966 7.502957 6.953841 8.424851 8.189235 4.538849 2.494603 4.374307 3.799544 4.194749 5.427186 6.086067 0.000000 3.878806 2.859374 3.512516 2.193641 2.866155 4.566740 1.104804 5.531857 2.720259 5.374200 6.909574 6.640276 7.937726 7.825677 4.905444 3.099259 3.820929 2.604751 4.133310 4.304330 5.318894 1.793363 0.000000 4.341668 4.101878 2.630421 2.174023 2.737447 3.845742 1.102761 4.445786 3.460614 4.041480 5.844202 5.214021 6.712799 6.451448 5.676607 2.558170 3.798600 2.985389 2.977158 3.931370 4.744701 1.798572 1.792729 0.000000 6.853080 6.502891 2.653535 4.480044 3.931069 2.740343 4.084182 2.167279 5.938593 1.095291 3.427686 2.187209 3.919442 3.449866 8.265238 4.636927 4.804510 4.133428 2.901967 3.008081 3.798673 4.847750 4.455824 3.069750 0.000000 8.331965 7.957921 4.021974 6.429251 5.073168 2.757042 7.012456 2.178336 7.536118 3.436866 1.097464 3.917821 2.178316 3.442359 9.556090 6.503364 5.061554 5.312608 4.080890 3.328565 2.370487 7.981678 7.314818 6.417885 4.332787 0.000000 9.201122 9.015555 4.980928 6.900183 6.373282 4.732124 6.442038 3.449001 8.395342 2.176373 3.916582 1.096212 3.438517 2.179892 10.651818 6.875538 7.139124 6.613634 4.950713 5.065214 5.586115 7.035996 6.849572 5.359812 2.520484 5.014025 0.000000 10.342324 10.107188 5.819915 8.293510 7.126515 4.732907 8.599557 3.450593 9.584712 3.920283 2.178544 3.439561 1.096033 2.179779 11.673376 8.245005 7.303832 7.399821 5.716271 5.253445 4.719016 9.470358 8.973155 7.777130 5.015422 2.504943 4.346805 0.000000 10.712950 10.550830 6.187928 8.488900 7.639475 5.467064 8.380923 3.942282 9.944054 3.445518 3.444049 2.183367 2.181258 1.095926 12.147210 8.402583 8.134353 7.915462 6.058027 5.914889 5.930049 9.094746 8.795229 7.372544 4.358257 4.348256 2.514023 2.513663 0.000000 2.060562 3.797452 6.694429 4.475679 5.522250 7.913193 5.388832 9.138186 3.320077 9.489262 10.156886 10.764037 11.361347 11.641731 1.098888 4.308732 5.231725 5.997181 6.611526 8.177948 7.929736 5.118659 5.759724 6.325740 8.883291 10.125448 11.180709 12.182678 12.644354 0.000000 2.134079 2.703034 6.176090 4.142006 4.804576 7.180717 5.196313 8.566924 2.728949 9.095221 9.542917 10.455086 10.850554 11.267590 1.102947 4.351122 4.374105 5.038439 6.319778 7.277598 7.093711 5.255107 5.304188 6.170418 8.552939 9.396435 10.982375 11.641092 12.324887 1.817388 0.000000 2.133716 2.729189 6.533967 4.134924 5.229178 7.719567 4.699771 9.013280 2.737358 9.279105 10.158708 10.607288 11.388719 11.595641 1.102987 4.386031 5.172513 5.395703 6.709419 7.747512 7.882389 4.435140 4.753446 5.769656 8.557690 10.193398 10.970074 12.281220 12.620156 1.816861 1.796556 0.000000 C12H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:7,15,14,12,13,10,11,5,6,4,8,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1/rA:32OO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s1s2s4;s8;s8;s10;s11;s12s13;s1;s4;s5;s5;s3;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9425413 0.1806870 0.1742748 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= 7750 NPrTT= 39147 LenC2= 6707 LenP2D= 21907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.06D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.490769556928 -671.468879984160 0.021889572768 -671.657494672053 -0.188614687893 -671.607822513340 0.049672158713 -671.763697568583 -0.155875055244 -671.786183646148 -0.022486077564 -671.786681872339 -0.000498226191 -671.786773466669 -0.000091594331 -671.786786935777 -0.000013469108 -671.786802169360 -0.000015233582 -671.786802146727 0.000000022633 -671.786802300620 -0.000000153893 -671.786802318302 -0.000000017682 -671.786802339975 -0.000000021673 -671.786802340631 -0.000000000656 -671.786802340713 -0.000000000082 -671.786802340712 0.000000000001 -671.786802341 17 6.683985793798e+02 -3.409222002207e+03 1.147265243481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023888. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 2.37D+02 7.28D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 8.00D+01 3.68D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 2.33D-01 6.11D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 5.67D-05 8.17D-04. 56 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 1.15D-08 1.18D-05. 3 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 5.18D-13 6.36D-08. 1 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 4.30D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.703 -4.954 132.566 7.236 -2.103 96.234 280.129 -7.282 247.484 24.805 -9.530 182.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1499S 2017-06-21T20:55:30.000+02:00 -18.80811 -18.75930 -13.98541 -10.02482 -9.95042 -9.92645 -9.92571 -9.92018 -9.91183 -9.90452 -9.90348 -9.90316 -9.90299 -9.89827 -9.88409 -1.00636 -0.92848 -0.82973 -0.77190 -0.72901 -0.68684 -0.67017 -0.65650 -0.62013 -0.58986 -0.55646 -0.54122 -0.52377 -0.49474 -0.46199 -0.45212 -0.43427 -0.42215 -0.41743 -0.40871 -0.40058 -0.39080 -0.38823 -0.37328 -0.36947 -0.36310 -0.35921 -0.34190 -0.33677 -0.32466 -0.31561 -0.30497 -0.30196 -0.30009 -0.29467 -0.28917 -0.25766 -0.22596 -0.22308 -0.21819 -0.17429 -0.04578 -0.03601 -0.03480 0.04191 0.06905 0.08732 0.09100 0.09957 0.10554 0.11154 0.12164 0.12456 0.13395 0.13672 0.14181 0.14493 0.15101 0.16296 0.16644 0.16898 0.17522 0.17785 0.18684 0.18899 0.19270 0.19899 0.21362 0.21915 0.22888 0.23386 0.24589 0.25057 0.25808 0.26604 0.26892 0.27455 0.28603 0.29143 0.29734 0.30838 0.31073 0.32899 0.33875 0.34599 0.35239 0.35736 0.36253 0.37085 0.37332 0.37565 0.39651 0.40640 0.40947 0.41584 0.41866 0.42412 0.43436 0.44138 0.45915 0.47191 0.49095 0.49128 0.50165 0.50908 0.51660 0.52804 0.58578 0.60977 0.62068 0.63156 0.65618 0.66360 0.70409 0.71453 0.72177 0.75109 0.77775 0.78655 0.80652 0.83348 0.84908 0.86410 0.88804 0.89359 0.90890 0.92310 0.93620 0.96163 0.99311 1.00303 1.01510 1.01741 1.03552 1.04411 1.05120 1.07858 1.08971 1.10126 1.11470 1.11701 1.15262 1.16102 1.17888 1.18723 1.21710 1.26193 1.32270 1.33244 1.38576 1.47889 1.56647 1.66922 1.71665 22.31868 22.42112 22.50202 22.53366 22.55719 22.56845 22.60863 22.63216 22.65781 22.66881 22.68411 22.78013 31.50810 41.49776 41.54988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H H H -0.266670 -0.242850 -0.303997 -0.166283 -0.390816 -0.481819 -0.698685 0.426173 0.218447 -0.375759 -0.442897 -0.223360 -0.221071 -0.242746 -0.504973 0.230917 0.200080 0.230788 0.251466 0.227787 0.195403 0.217448 0.227558 0.248207 0.262975 0.232071 0.224308 0.224548 0.227093 0.233187 0.241729 0.241740 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 -0.266670 -0.242850 -0.052531 0.064635 0.040052 -0.058629 -0.005473 0.426173 0.218447 -0.112784 -0.210826 0.000949 0.003477 -0.015652 0.211682 0.00000 1.12928415e-01 -2.57705337e-01 -7.38434849e-01 1.93702993e+02 -4.95361383e+00 1.32565508e+02 7.23586166e+00 -2.10312260e+00 9.62343635e+01 -14.7322 -4.4118 -0.0007 -0.0006 0.0006 1.6858 15.7849 22.8142 26.3099 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6589 22.6825 25.9473 43.8997 80.7729 95.5357 111.4968 134.5907 186.3588 199.4740 205.0895 228.0564 266.1792 290.2877 312.7368 323.0323 405.3237 412.0984 470.3074 515.8327 592.0866 616.6271 666.3092 693.7509 707.7234 718.9044 749.4749 808.3378 810.6190 858.7888 873.3895 910.3085 924.1530 954.8825 968.7865 980.9948 989.9559 996.4367 1023.7742 1025.9668 1067.2572 1080.4566 1101.5413 1102.7745 1113.6132 1140.4751 1147.1765 1148.3845 1170.0743 1181.0958 1204.9724 1213.0525 1257.4468 1295.9118 1317.5439 1317.9499 1343.4694 1372.1771 1379.3316 1392.4055 1421.2262 1439.7414 1452.5239 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