Gaussian 09 GINC-KIMIK2026 CBGUSER 000245094 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.61899999999986 0 1 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25576.inp" -scrdir="/scratch/" chk=000245094.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000245094 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 15 15 16 16 17 18 19 19 19 14 9 18 12 18 26 6 7 11 9 10 8 13 9 15 12 20 14 21 14 16 22 17 23 17 24 25 19 27 28 29 1.7261 1.2012 1.2114 1.4222 1.4217 1.025 1.4311 1.476 1.3801 1.5151 1.3727 1.4301 1.3826 1.5033 1.38 1.4274 1.1015 1.4086 1.0901 1.4071 1.4123 1.0869 1.4123 1.0908 1.3913 1.0908 1.0893 1.5014 1.0988 1.1047 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 18 6 6 7 5 5 9 5 5 8 7 7 9 2 2 6 6 6 12 5 5 14 4 4 10 7 7 16 1 1 11 8 8 17 13 13 17 15 15 16 3 3 4 18 18 18 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 26 26 7 11 11 9 10 10 8 13 13 9 15 15 6 8 8 12 20 20 14 21 21 10 14 14 16 22 22 11 12 12 17 23 23 17 24 24 16 25 25 4 19 19 27 28 29 28 29 29 125.9627 116.4636 117.5737 108.7118 120.1007 131.1876 108.9151 122.1434 128.9415 108.3894 131.0379 120.5728 109.509 121.0885 129.4025 127.5076 128.0177 104.4747 118.4838 120.8837 120.6325 117.898 121.8584 120.2436 121.5941 119.7511 118.6548 118.1244 121.5354 120.3401 116.7748 120.5059 122.7193 118.2204 120.9876 120.792 121.2672 118.8837 119.849 120.7266 119.1777 120.0956 122.4702 124.3407 113.1891 112.7354 109.6323 112.736 106.6818 108.0254 106.68 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 18 18 26 26 12 12 26 26 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 13 13 5 5 8 8 7 7 15 15 7 7 9 9 6 6 20 20 5 5 21 21 4 4 10 10 7 7 22 22 8 8 23 23 13 13 24 24 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 12 12 12 12 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 10 14 10 14 3 19 3 19 9 10 9 10 8 13 8 13 14 21 14 21 2 8 2 8 12 20 12 20 9 15 9 15 16 22 16 22 2 6 2 6 17 23 17 23 4 14 4 14 1 12 1 12 1 11 1 11 17 24 17 24 16 25 16 25 15 25 15 25 27 28 29 27 28 29 0.0474 -179.955 -179.9564 0.0412 0.0037 -179.9996 -179.9925 0.0042 -0.0019 179.9978 179.9993 -0.001 0.0003 -179.9991 179.999 -0.0004 0.0003 -179.9997 -179.9982 0.0018 -179.9939 0.0027 0.0065 -179.997 0.0023 -179.9946 -179.998 0.005 0.0014 -179.9983 -179.9991 0.0012 179.999 -0.0011 -0.0004 179.9996 179.994 -0.0025 -0.0063 179.9972 -0.0011 179.9981 179.9992 -0.0015 179.9947 -0.0029 -0.0084 179.994 179.9991 -0.001 -0.0009 179.9989 0.0046 -179.9953 -179.9978 0.0024 -0.0004 179.9992 179.9996 -0.0007 0.0003 -179.9996 -179.9989 0.0011 0.0005 -179.9996 -179.9992 0.0007 118.677 -0.0036 -118.6823 -61.3196 179.9998 61.3211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8286 LenP2D= 27071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.82D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00644 0.00747 0.01011 0.01211 0.01398 0.01401 0.01404 0.01451 0.01601 0.01682 0.01716 0.01735 0.01805 0.01946 0.01985 0.02012 0.02069 0.02076 0.02118 0.02131 0.02183 0.02184 0.02200 0.02210 0.07152 0.07492 0.14227 0.15262 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16024 0.18780 0.22000 0.22625 0.23151 0.23506 0.24133 0.24489 0.24821 0.25000 0.25000 0.25000 0.25040 0.25135 0.28026 0.30544 0.31627 0.31887 0.33231 0.33514 0.33817 0.33883 0.34482 0.34718 0.34759 0.34828 0.34955 0.35289 0.36273 0.37571 0.38573 0.40352 0.41144 0.41921 0.42703 0.43456 0.43550 0.44087 0.45826 0.47331 0.47699 0.49119 0.50553 0.58536 0.84924 1.00828 RFO step: Lambda=-2.80045140D-06. 1 2 3 0.00126860 0.00000131 0.00000000 0.00000101 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.46766 2.38289 2.38633 2.66929 2.65457 1.93762 2.69487 2.80617 2.65360 2.85263 2.64320 2.69839 2.65635 2.84512 2.65099 2.70117 2.06371 2.66290 2.06637 2.69600 2.68511 2.07022 2.68164 2.06911 2.67690 2.07066 2.06938 2.88641 2.08956 2.07668 2.08956 2.24236 2.00655 2.03427 1.90065 2.08652 2.29601 1.89639 2.14275 2.24405 1.88914 2.29769 2.09636 1.90408 2.12341 2.25570 2.22435 2.22432 1.83452 2.06944 2.12857 2.08517 2.05312 2.13833 2.09174 2.15439 2.07500 2.05379 2.06676 2.12100 2.09543 2.05264 2.06980 2.16075 2.06404 2.09850 2.12064 2.11595 2.08378 2.08346 2.09985 2.09503 2.08831 2.15636 2.14947 1.97736 1.94076 1.89514 1.94076 1.90000 1.88645 1.90000 0.00004 -3.14155 3.14158 -0.00001 -0.00004 3.14157 -3.14158 0.00003 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -0.00002 3.14158 3.14158 -0.00001 -3.14155 0.00001 0.00004 -3.14159 0.00001 3.14157 -3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14155 -0.00001 -0.00003 -3.14159 0.00000 -3.14158 3.14158 0.00000 3.14159 -0.00001 0.00002 -3.14157 -3.14159 0.00002 0.00000 -3.14157 0.00001 3.14159 -3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 2.09001 -0.00002 -2.09006 -1.05160 3.14155 1.05152 0.00030 -0.00093 -0.00033 0.00007 -0.00012 -0.00002 0.00011 0.00001 0.00002 0.00010 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-0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 -0.00003 0.00042 -0.00043 0.00003 0.00048 3.46889 2.38167 2.38587 2.66967 2.65425 1.93757 2.69521 2.80620 2.65364 2.85293 2.64272 2.69889 2.65610 2.84493 2.65080 2.70172 2.06370 2.66292 2.06613 2.69550 2.68525 2.07018 2.68172 2.06914 2.67664 2.07067 2.06938 2.88549 2.08952 2.07695 2.08952 2.24146 2.00587 2.03586 1.90070 2.08660 2.29589 1.89635 2.14284 2.24400 1.88901 2.29763 2.09655 1.90421 2.12313 2.25585 2.22425 2.22443 1.83451 2.06971 2.12816 2.08531 2.05232 2.13807 2.09280 2.15449 2.07583 2.05286 2.06667 2.12093 2.09558 2.05125 2.06990 2.16203 2.06414 2.09820 2.12084 2.11595 2.08396 2.08328 2.09994 2.09519 2.08805 2.15609 2.14893 1.97816 1.94187 1.89487 1.94187 1.89922 1.88598 1.89922 -0.00001 3.14158 3.14157 -0.00003 0.00001 3.14155 -3.14157 -0.00002 -0.00001 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 3.14151 0.00002 -0.00009 -3.14158 0.00000 -3.14158 -3.14159 0.00001 0.00002 -3.14158 -3.14157 0.00001 3.14158 -0.00001 -0.00001 3.14159 -3.14151 -0.00003 0.00009 3.14158 0.00000 -3.14159 3.14158 -0.00001 3.14158 0.00000 -0.00002 3.14158 -3.14158 -0.00001 0.00002 -3.14159 -0.00001 -3.14158 3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 2.08952 -0.00006 -2.08964 -1.05203 3.14158 1.05200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000933 0.000107 0.005721 0.001268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.525602e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 15 15 16 16 17 18 19 19 19 14 9 18 12 18 26 6 7 11 9 10 8 13 9 15 12 20 14 21 14 16 22 17 23 17 24 25 19 27 28 29 1.835 1.261 1.2628 1.4125 1.4047 1.0253 1.4261 1.485 1.4042 1.5095 1.3987 1.4279 1.4057 1.5056 1.4028 1.4294 1.0921 1.4091 1.0935 1.4267 1.4209 1.0955 1.4191 1.0949 1.4166 1.0957 1.0951 1.5274 1.1057 1.0989 1.1057 -DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 12 18 6 6 7 5 5 9 5 5 8 7 7 9 2 2 6 6 6 12 5 5 14 4 4 10 7 7 16 1 1 11 8 8 17 13 13 17 15 15 16 3 3 4 18 18 18 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 26 26 7 11 11 9 10 10 8 13 13 9 15 15 6 8 8 12 20 20 14 21 21 10 14 14 16 22 22 11 12 12 17 23 23 17 24 24 16 25 25 4 19 19 27 28 29 28 29 29 128.4778 114.9671 116.5551 108.8994 119.5488 131.5517 108.6551 122.7705 128.5744 108.2397 131.6479 120.1124 109.0956 121.6624 129.242 127.4459 127.444 105.1101 118.5703 121.9581 119.4716 117.635 122.5174 119.8477 123.4376 118.8887 117.6737 118.4166 121.5242 120.0592 117.6074 118.5909 123.8017 118.261 120.2353 121.5037 121.2351 119.3916 119.3733 120.3125 120.0362 119.6513 123.5503 123.1553 113.2944 111.1972 108.5835 111.1975 108.8621 108.0857 108.862 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 18 18 26 26 12 12 26 26 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 13 13 5 5 8 8 7 7 15 15 7 7 9 9 6 6 20 20 5 5 21 21 4 4 10 10 7 7 22 22 8 8 23 23 13 13 24 24 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 12 12 12 12 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 10 14 10 14 3 19 3 19 9 10 9 10 8 13 8 13 14 21 14 21 2 8 2 8 12 20 12 20 9 15 9 15 16 22 16 22 2 6 2 6 17 23 17 23 4 14 4 14 1 12 1 12 1 11 1 11 17 24 17 24 16 25 16 25 15 25 15 25 27 28 29 27 28 0.0023 180.0023 179.9994 -0.0007 -0.0023 179.9986 -179.9993 0.0016 -0.0005 179.9999 179.9998 0.0002 0.0001 179.9998 179.9998 -0.0005 -0.0009 179.9991 -180.0006 -0.0006 180.0025 0.0006 0.0021 -179.9998 0.0004 -180.001 -179.9991 -0.0005 0.0003 -180.0003 -179.9994 0.0 180.0003 0.0002 -0.0001 179.9999 -180.0024 -0.0005 -0.0018 180.0001 0.0001 -179.9992 179.9994 0.0001 179.9996 -0.0003 0.0011 180.0011 -179.9999 0.0011 0.0001 -179.9989 0.0006 -180.0004 180.0006 -0.0005 0.0001 -180.0 180.0001 0.0001 -0.0001 180.0 179.9992 -0.0007 0.0 -180.0001 -179.9999 0.0 119.7487 -0.0013 -119.7513 -60.2522 179.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.891453 0.000000 5.264127 4.870193 0.000000 2.999666 5.541074 2.310409 0.000000 3.954945 3.559096 5.204613 4.236633 0.000000 4.482757 2.440236 4.091180 3.720089 1.431090 0.000000 5.275343 3.558928 6.437014 5.689387 1.475964 2.362569 0.000000 6.308020 2.434543 6.317299 6.093841 2.356990 2.386224 1.430090 0.000000 5.974992 1.201197 4.945159 5.088150 2.397797 1.515134 2.396008 1.503269 0.000000 4.039025 3.111403 2.771003 2.487390 2.454115 1.372704 3.673919 3.734879 2.606608 0.000000 2.674736 4.811046 5.300900 3.757227 1.380105 2.435934 2.601149 3.712395 3.706458 2.853751 0.000000 2.724892 4.515269 2.910132 1.422191 2.815163 2.406377 4.267895 4.733900 3.867074 1.427388 2.471190 0.000000 5.859221 4.814436 7.754862 6.804260 2.601900 3.719391 1.382643 2.443010 3.707251 4.983869 3.292587 5.391843 0.000000 1.726086 5.169079 4.306148 2.447154 2.389173 2.756929 3.823118 4.689378 4.253917 2.437938 1.408623 1.407080 4.675012 0.000000 7.620554 3.121398 7.549617 7.462682 3.670446 3.744941 2.447001 1.380036 2.607305 5.067677 4.977541 6.111774 2.845957 6.039790 0.000000 7.269787 5.181433 8.796627 8.066414 3.830008 4.705457 2.397338 2.775808 4.261867 6.051531 4.679526 6.644529 1.412293 6.040073 2.436859 0.000000 8.031658 4.507178 8.712698 8.349901 4.240144 4.719487 2.786363 2.396296 3.847235 6.089418 5.361647 6.946263 2.443389 6.608916 1.412274 1.391336 0.000000 4.403512 5.659813 1.211383 1.421729 5.224508 4.375610 6.597853 6.736010 5.504680 3.005623 5.000729 2.533530 7.826295 3.789749 8.050430 8.994706 9.094639 0.000000 5.022172 7.138733 2.402870 2.440638 6.600071 5.848778 8.014062 8.221632 7.005905 4.486796 6.197797 3.810399 9.194231 4.867887 9.545093 10.409523 10.566454 1.501435 0.000000 4.926402 2.961272 2.048196 2.746399 3.455455 2.156356 4.515566 4.276454 2.899791 1.101502 3.955206 2.202949 5.875639 3.443407 5.502000 6.822859 6.672749 2.699858 4.186971 0.000000 2.800126 5.719578 6.334206 4.619235 2.163564 3.439266 2.933254 4.261810 4.560563 3.943653 1.090054 3.450578 3.150749 2.172373 5.379019 4.557094 5.485591 5.940693 7.036824 5.045143 0.000000 5.449143 5.716034 8.113958 6.869405 2.926151 4.258955 2.159876 3.439471 4.555027 5.379208 3.144491 5.508644 1.086903 4.547694 3.932785 2.174100 3.424381 8.024927 9.304441 6.370587 2.649208 0.000000 8.454701 2.982607 7.752927 7.975300 4.510293 4.289715 3.442079 2.155129 2.904722 5.505633 5.866870 6.696081 3.936805 6.811102 1.090848 3.426516 2.182150 8.395794 9.896907 5.740391 6.365562 5.023623 0.000000 7.893622 6.267099 9.817451 8.963660 4.744394 5.731815 3.382521 3.866584 5.351216 7.056440 5.419461 7.548579 2.161638 6.817259 3.423380 1.090802 2.153231 9.958115 11.344344 7.868487 5.107023 2.488275 4.325399 0.000000 9.113007 5.253641 9.679861 9.412033 5.327607 5.749475 3.875595 3.381527 4.755471 7.111285 6.445990 8.015278 3.428215 7.698169 2.163555 2.154585 1.089268 10.115435 11.596876 7.632411 6.532955 4.320062 2.501783 2.480456 0.000000 2.492216 6.484147 3.195624 1.025003 4.760990 4.496538 6.236901 6.815174 5.938085 3.383993 4.001730 2.091051 7.227025 2.595072 8.194758 8.556109 8.975898 2.102631 2.531710 3.758551 4.681103 7.142722 8.785703 9.383202 10.055117 0.000000 4.958700 7.696224 3.132007 2.764678 6.907969 6.274160 8.341209 8.641761 7.492811 4.953003 6.386671 4.132553 9.463846 5.029253 9.979309 10.715340 10.945186 2.176414 1.098775 4.767140 7.148268 9.502287 10.380197 11.615524 11.988301 2.602555 0.000000 6.104367 7.425404 2.556268 3.380347 7.365507 6.460772 8.725881 8.781087 7.464523 5.089483 7.104494 4.655439 9.966889 5.827159 10.055759 11.120274 11.163003 2.142246 1.104702 4.569081 7.998547 10.160232 10.301559 12.094017 12.160686 3.612532 1.767637 0.000000 4.959539 7.695511 3.132047 2.764704 6.907964 6.273873 8.341145 8.641459 7.492332 4.952655 6.386949 4.132574 9.463917 5.029617 9.978965 10.715321 10.944986 2.176429 1.098785 4.766523 7.148706 9.502523 10.379719 11.615585 11.988065 2.602631 1.778149 1.767624 0.000000 0.6630238 0.2014729 0.1546699 -9.99113 -9.97956 -9.97810 -9.93033 -9.92879 -9.92843 -9.92163 -9.91898 -9.91886 -9.91840 -9.91725 -9.91638 -9.91534 -9.91237 -9.21497 -7.03999 -7.02670 -7.02669 -0.99706 -0.98894 -0.88653 -0.83989 -0.82129 -0.78482 -0.73694 -0.71324 -0.69779 -0.68980 -0.66116 -0.61632 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29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22404 0.97451 1.00948 1.08700 0.92916 1.79771 1.78879 1.80249 0.22716 0.22789 0.22754 0.86519 0.75180 0.91818 0.81893 0.64406 0.96188 1.13244 0.85919 0.97651 0.83740 1.34491 1.10624 0.95384 0.38229 0.18326 0.32887 1.13242 0.85925 0.97157 0.83989 1.29600 1.11414 1.00895 0.38490 0.23419 0.36768 1.15915 0.83112 0.82144 0.75885 0.95864 0.99057 1.16500 0.13956 0.15851 0.49371 1.17429 0.81370 0.75322 0.43696 0.91635 0.93376 0.78012 -0.12545 -0.24573 0.21467 1.17430 0.81362 0.74733 0.49606 0.93736 0.90619 0.78390 -0.09171 -0.22735 0.23875 1.17432 0.81370 0.75603 0.42605 0.92003 0.93370 0.76672 -0.10592 -0.17631 0.21417 1.17430 0.81370 0.75124 0.45649 0.92971 0.91221 0.78772 -0.03266 -0.23941 0.23376 1.17452 0.81359 0.79175 0.30335 0.93388 0.88822 0.69216 0.42739 0.11093 0.16153 1.17430 0.81384 0.74770 0.63363 0.93772 0.95805 0.74297 0.09899 0.23455 0.20346 1.17429 0.81396 0.74583 0.54213 0.90192 0.96054 0.78636 0.10671 0.17439 0.22276 1.17433 0.81398 0.76053 0.26951 0.82337 0.93827 0.82617 -0.09054 -0.39786 0.19035 1.17432 0.81401 0.74977 0.54555 0.92242 0.95057 0.76837 0.04249 0.19694 0.23792 1.17431 0.81385 0.73793 0.72287 0.91209 0.82525 0.87134 0.24036 -0.04466 0.27026 1.17436 0.81396 0.75429 0.57258 0.93003 0.96256 0.73389 0.06048 0.21191 0.21281 1.17441 0.81408 0.75900 0.51367 0.93254 0.93603 0.74136 0.07835 0.03964 0.23556 1.17438 0.81413 0.75555 0.51594 0.94299 0.91871 0.75975 0.14190 -0.03193 0.24258 1.17452 0.81413 0.79685 0.21625 0.92013 0.84254 0.73661 0.03553 0.07329 0.14780 1.17414 0.81429 0.72468 0.72264 0.87421 0.95277 0.93247 0.14986 0.26773 0.20714 0.49464 0.15066 0.51388 0.21739 0.51960 0.23074 0.51480 0.20577 0.51775 0.24825 0.51788 0.24336 0.49014 0.19701 0.50666 0.24700 0.50288 0.22926 0.50666 0.24701 -0.7493 5.0956 0.0040 5.1504 -80.3759 -124.5670 -118.5561 -4.1900 0.0085 -0.0048 27.4571 -16.7340 -10.7231 -4.1900 0.0085 -0.0048 9.7150 -17.8062 -0.0879 53.2930 5.9204 -0.0245 7.7284 -27.5709 0.0472 0.0426 -5319.1037 -2028.4648 -130.6161 54.5987 0.2277 156.2591 -1.1666 0.1019 -1.1198 -1410.1056 -1178.5841 -352.7739 -0.2231 0.1179 45.3732 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 0 261.61899999999986 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.041737 0.000000 5.342393 5.041246 0.000000 3.010593 5.595320 2.351313 0.000000 4.087849 3.605421 5.357808 4.265274 0.000000 4.596132 2.486659 4.258759 3.750930 1.426062 0.000000 5.418206 3.609560 6.608764 5.728062 1.484963 2.368674 0.000000 6.443848 2.482999 6.496682 6.132336 2.360389 2.393817 1.427924 0.000000 6.085491 1.260970 5.117911 5.115032 2.385281 1.509547 2.390048 1.505570 0.000000 4.134110 3.149733 2.904262 2.502706 2.479798 1.398721 3.709355 3.766078 2.620733 0.000000 2.783793 4.873898 5.421728 3.763844 1.404225 2.445534 2.634995 3.740640 3.714786 2.876029 0.000000 2.812157 4.558711 2.982010 1.412526 2.854759 2.431443 4.315598 4.771978 3.882475 1.429400 2.501576 0.000000 6.024440 4.881297 7.948353 6.867082 2.637310 3.749429 1.405682 2.455388 3.722499 5.044638 3.350527 5.468054 0.000000 1.835004 5.214106 4.392127 2.444936 2.406904 2.761134 3.850552 4.709489 4.253578 2.443923 1.409147 1.426661 4.730433 0.000000 7.784571 3.160807 7.744421 7.522046 3.700661 3.773021 2.471820 1.402842 2.628097 5.116261 5.034097 6.171226 2.869606 6.086135 0.000000 7.443390 5.247150 9.000723 8.135942 3.870823 4.741977 2.428141 2.798281 4.286733 6.116774 4.744897 6.724636 1.420898 6.101504 2.459576 0.000000 8.214909 4.556492 8.918480 8.422798 4.285501 4.757925 2.824500 2.422163 3.873056 6.152399 5.435378 7.024576 2.472456 6.673992 1.419063 1.416556 0.000000 4.374577 5.789404 1.262791 1.404738 5.293788 4.467960 6.685437 6.840372 5.608975 3.075620 5.028011 2.537270 7.931054 3.791093 8.176556 9.113448 9.225783 0.000000 4.921137 7.303875 2.457121 2.450167 6.668452 5.953782 8.102413 8.339548 7.133204 4.574973 6.208911 3.825204 9.292326 4.857924 9.688380 10.526559 10.707068 1.527424 0.000000 4.996140 3.001993 2.191459 2.754481 3.474681 2.183125 4.548655 4.312962 2.929000 1.092066 3.968095 2.184443 5.932417 3.437419 5.553700 6.886422 6.734963 2.788427 4.307892 0.000000 2.884456 5.795315 6.445853 4.616374 2.195074 3.455674 2.983006 4.304790 4.580092 3.968991 1.093475 3.478498 3.226685 2.171440 5.454054 4.642538 5.581462 5.950794 7.017649 5.061001 0.000000 5.617667 5.793431 8.308295 6.939627 2.970519 4.296895 2.187790 3.459347 4.577203 5.449347 3.209353 5.596654 1.095512 4.614553 3.965003 2.185977 3.460583 8.125856 9.389740 6.434487 2.733245 0.000000 8.602962 2.989791 7.924941 8.016079 4.528488 4.302600 3.461450 2.171115 2.914931 5.532630 5.911621 6.733506 3.964411 6.841204 1.094924 3.460288 2.199193 8.509209 10.036025 5.772008 6.431632 5.059858 0.000000 8.079026 6.336488 10.028089 9.043264 4.795411 5.775825 3.421236 3.893974 5.381230 7.130544 5.496763 7.640743 2.178954 6.892390 3.447075 1.095748 2.174853 10.081655 11.462185 7.939125 5.206969 2.507410 4.361946 0.000000 9.301492 5.310276 9.895124 9.492217 5.379124 5.796685 3.919432 3.419455 4.794831 7.181940 6.524980 8.099906 3.458012 7.769060 2.183711 2.177306 1.095071 10.257464 11.750399 7.704300 6.633693 4.354813 2.539394 2.495774 0.000000 2.425222 6.522609 3.230812 1.025343 4.752506 4.497607 6.237469 6.820514 5.937896 3.381835 3.963057 2.066210 7.248184 2.554625 8.222677 8.585507 9.014086 2.076643 2.514518 3.759976 4.626651 7.168754 8.799669 9.422156 10.100364 0.000000 4.795917 7.825283 3.180464 2.751651 6.925336 6.333379 8.376042 8.709727 7.575055 5.003453 6.343923 4.112419 9.504589 4.973071 10.073219 10.775175 11.032834 2.185651 1.105745 4.855432 7.070195 9.528014 10.473781 11.674600 12.088524 2.561358 0.000000 6.003650 7.607591 2.568319 3.370137 7.440992 6.574932 8.827020 8.917404 7.611192 5.176218 7.119725 4.659640 10.078235 5.814098 10.219737 11.254166 11.322699 2.147215 1.098934 4.694342 7.985119 10.256291 10.464218 12.227909 12.336135 3.584262 1.793326 0.000000 4.795897 7.825276 3.180481 2.751622 6.925334 6.333379 8.376043 8.709730 7.575056 5.003451 6.343918 4.112407 9.504589 4.973057 10.073223 10.775176 11.032836 2.185655 1.105746 4.855426 7.070193 9.528012 10.473783 11.674600 12.088527 2.561322 1.790106 1.793325 0.000000 0.6554770 0.1944846 0.1501273 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= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8248 LenP2D= 26888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1241.41496045415 -1240.56637498583 0.848585468320 -1241.33099076201 -0.764615776173 -1241.64710538600 -0.316114623995 -1241.74244189454 -0.095336508542 -1241.77724620479 -0.034804310244 -1241.78073079220 -0.003484587417 -1241.78186812162 -0.001137329420 -1241.78199051065 -0.000122389022 -1241.78200550341 -0.000014992759 -1241.78200803969 -0.000002536282 -1241.78200920717 -0.000001167482 -1241.78208887770 -0.000079670534 -1241.78208908260 -0.000000204894 -1241.78208893256 0.000000150037 -1241.78208917626 -0.000000243696 -1241.78208917964 -0.000000003383 -1241.78208918007 -0.000000000436 -1241.78208918010 -0.000000000030 -1241.78208918013 -0.000000000027 -1241.78208918 20 1.237702790337e+03 -5.725543133194e+03 1.840825172013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94791813e-01 2.00475570e+00 1.58742591e-03 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.028996968 0.038389623 0.000047005 -0.010540936 -0.088054780 -0.000120809 0.023722780 -0.068696116 -0.000028872 0.002044986 -0.001913324 -0.000004302 0.007389359 -0.016705212 -0.000021388 0.019129821 0.008807529 0.000015752 -0.011576134 -0.011941883 -0.000017034 -0.010702590 0.009063412 0.000012907 0.006273084 0.083111516 0.000113208 -0.013602894 -0.012379060 -0.000020361 -0.002303881 0.006600801 0.000006975 -0.015139333 -0.011618437 -0.000014825 0.006097123 0.008155171 0.000010802 0.023923502 -0.020275451 -0.000028074 0.010309145 -0.008844062 -0.000010294 0.003498097 0.015488537 0.000019432 0.008748520 -0.013324518 -0.000016258 -0.013718321 0.067366888 0.000034051 -0.019039701 -0.005972786 -0.000014114 0.001939131 0.007819597 0.000009156 -0.000365014 0.003005410 0.000004987 -0.000528036 0.005807678 0.000007404 -0.000134183 -0.003070956 -0.000005225 0.003175734 0.001667089 0.000002890 0.004244866 -0.000435366 0.000000334 0.000752229 -0.000803335 0.000005070 0.000909276 0.004040824 0.003385430 0.003576604 0.000668354 0.000002677 0.000913728 0.004042860 -0.003376522 0.088054780 0.019040370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1241.79938782644 -1241.79943317867 -0.000045352233 -1241.79942631607 0.000006862605 -1241.79943505652 -0.000008740456 -1241.79948558480 -0.000050528278 -1241.79948540979 0.000000175006 -1241.79948571771 -0.000000307917 -1241.79948584814 -0.000000130430 -1241.79948589299 -0.000000044847 -1241.79948589356 -0.000000000570 -1241.79948589366 -0.000000000104 -1241.79948589371 -0.000000000053 -1241.79948589369 0.000000000027 -1241.79948589 13 1.236731692812e+03 -5.687822849380e+03 1.822435531760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 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3.288729 3.009856 2.622676 3.174843 2.808672 3.013537 3.231697 3.636349 2.918801 4.993058 5.156990 16.516981 16.578224 16.513277 34.884931 57.413932 57.404913 57.407462 57.412305 57.407505 57.408058 57.410155 57.386892 57.405711 57.402090 57.389005 57.394845 57.403660 57.387327 57.383970 80.072868 105.846402 105.842057 561.985399 1.236731692812D+03 PT1294.900S 2018-01-22T23:12:10.000+01:00 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 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H 0.000386 -0.104953 -0.209007 -0.476559 0.348112 0.221547 0.277490 0.212940 -0.297317 -0.545219 -0.428905 0.691896 -0.402372 -0.523597 -0.426881 -0.224647 -0.233986 0.242336 -0.819931 0.354704 0.268730 0.249652 0.279436 0.234005 0.238755 0.312849 0.246339 0.267867 0.246331 0.00000 -9.99702 -9.99254 -9.98772 -9.94168 -9.94033 -9.93768 -9.92985 -9.92942 -9.92900 -9.92802 -9.92685 -9.92463 -9.92445 -9.91589 -9.21299 -7.03842 -7.02520 -7.02484 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0.00672 -0.05617 -0.03349 -0.09942 -0.02522 -0.01837 -0.00198 0.01197 0.01293 -0.12797 0.00286 -0.00771 -0.00282 -0.01000 0.00007 -0.00204 -0.00499 0.00430 -0.00873 0.00334 -0.01133 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97485 1.00980 1.08804 0.93463 1.79613 1.78864 1.80265 0.22766 0.22843 0.22782 0.84027 0.74321 0.91675 0.82832 0.69869 0.97948 1.13256 0.85910 0.98098 0.86325 1.34667 1.06487 0.94489 0.40045 0.20850 0.34177 1.13253 0.85918 0.97498 0.86397 1.30138 1.06749 1.00714 0.41388 0.24094 0.38094 1.15914 0.83112 0.82331 0.74661 0.96347 0.99935 1.16097 0.12527 0.15278 0.48251 1.17432 0.81373 0.75192 0.46016 0.91025 0.92592 0.77996 -0.12273 -0.23252 0.21830 1.17432 0.81367 0.74733 0.50181 0.92828 0.90577 0.78412 -0.09874 -0.23990 0.23885 1.17435 0.81373 0.75434 0.44858 0.91034 0.92992 0.76645 -0.11229 -0.17725 0.21618 1.17432 0.81374 0.75004 0.47283 0.92171 0.90824 0.78772 -0.03503 -0.24614 0.23529 1.17460 0.81363 0.78928 0.35140 0.92473 0.87095 0.67949 0.43566 0.09448 0.17693 1.17433 0.81387 0.74941 0.62799 0.92457 0.95729 0.74273 0.12359 0.22967 0.20250 1.17432 0.81399 0.74719 0.54978 0.89583 0.95720 0.78120 0.11259 0.17105 0.22389 1.17434 0.81402 0.76121 0.28201 0.82829 0.93033 0.82308 -0.08812 -0.40513 0.19469 1.17436 0.81403 0.74976 0.55788 0.91322 0.94360 0.76290 0.04198 0.19246 0.24083 1.17446 0.81385 0.73680 0.76202 0.88678 0.78731 0.86061 0.19668 -0.04725 0.26839 1.17439 0.81398 0.75486 0.58065 0.91910 0.96014 0.72853 0.06348 0.20581 0.21362 1.17445 0.81411 0.75937 0.52596 0.92743 0.92729 0.73555 0.07244 0.04220 0.23881 1.17441 0.81415 0.75569 0.52966 0.93953 0.90862 0.75387 0.13735 -0.02793 0.24578 1.17459 0.81416 0.79526 0.24797 0.90489 0.83423 0.72567 0.05904 0.06410 0.16155 1.17418 0.81430 0.72474 0.72781 0.86329 0.95098 0.92749 0.15050 0.26169 0.20165 0.49881 0.14487 0.51094 0.21852 0.51543 0.23858 0.51210 0.20667 0.51508 0.25277 0.51475 0.24785 0.48866 0.19237 0.50445 0.25442 0.50460 0.22422 0.50445 0.25443 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 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.053216 -0.143029 -0.242422 -0.444537 0.320696 0.244494 0.275647 0.217270 -0.311141 -0.545961 -0.427054 0.685277 -0.391033 -0.439638 -0.414567 -0.217619 -0.231133 0.218560 -0.796629 0.356323 0.270543 0.245990 0.281227 0.232148 0.237402 0.318970 0.241128 0.271177 0.241126 0.00000 4.90313289e-03 2.18550291e+00 2.61791532e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0125 5.5550 0.0067 5.5550 -81.5640 -126.9361 -119.2873 -4.8191 -0.0038 -0.0097 27.6985 -17.6737 -10.0248 -4.8191 -0.0038 -0.0097 37.1392 -9.3395 -0.0668 61.2699 15.9523 0.0252 9.1579 -25.8800 0.0625 0.0635 -5533.7506 -2068.5449 -132.1776 30.3795 -0.0538 166.7408 -1.1724 0.0006 -1.1079 -1478.0135 -1223.8848 -358.3598 -0.3037 0.0308 47.5726 0 -1241.7994859 4.402E-9 2.079E-4 20.5931416,-13.139931,-7.4532106,-3.582853,-0.0028499,-0.0072043 C01 [X(C15H10Cl1N1O2)] 0.0049031 2.1855029 0.0026179 @ -0.000089034 0.000307362 -0.000000199 0.000084985 0.000930136 0.000002664 -0.000086096 0.000319448 0.000001027 -0.000329561 -0.000144015 0.000001180 0.000011346 0.000035223 0.000000985 -0.000284271 -0.000083616 0.000000227 0.000096424 0.000213335 0.000000491 -0.000016116 -0.000228787 0.000000447 0.000008998 -0.001001236 -0.000003817 0.000254520 -0.000020564 -0.000001796 -0.000018726 0.000407713 -0.000000413 -0.000171665 0.000314662 0.000000058 -0.000125358 0.000000241 -0.000000195 0.000213048 -0.000759716 0.000000683 -0.000045657 0.000051513 -0.000000322 0.000075820 -0.000083962 -0.000000074 0.000004413 0.000088141 0.000000182 0.000037403 -0.000224669 -0.000002616 0.000461992 0.000015083 0.000000245 0.000021650 -0.000018244 0.000001178 0.000047801 -0.000076938 -0.000000412 -0.000011921 0.000000390 -0.000000171 -0.000020013 -0.000019133 0.000000320 0.000016105 -0.000007052 -0.000000075 0.000012325 0.000020876 0.000000131 0.000124562 0.000044180 -0.000000080 -0.000103476 -0.000016882 -0.000024079 -0.000066435 -0.000046420 0.000000137 -0.000103064 -0.000017070 0.000024293 261.61899999999986 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000245094 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.61899999999986 0 1 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26019.inp" -scrdir="/scratch/" chk=000245094-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 000245094 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.001018 0.000213 0.005513 0.001726 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.434569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1386.8560910766 218 508 218 70 70 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 29 29 29 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 0 261.61899999999986 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.041737 0.000000 5.342393 5.041246 0.000000 3.010592 5.595321 2.351314 0.000000 4.087849 3.605421 5.357808 4.265274 0.000000 4.596132 2.486660 4.258759 3.750930 1.426062 0.000000 5.418207 3.609561 6.608764 5.728062 1.484963 2.368674 0.000000 6.443848 2.482999 6.496682 6.132336 2.360389 2.393818 1.427925 0.000000 6.085492 1.260970 5.117910 5.115032 2.385281 1.509548 2.390049 1.505571 0.000000 4.134110 3.149734 2.904262 2.502706 2.479798 1.398721 3.709356 3.766079 2.620734 0.000000 2.783793 4.873899 5.421728 3.763843 1.404225 2.445534 2.634995 3.740641 3.714787 2.876029 0.000000 2.812158 4.558711 2.982010 1.412526 2.854759 2.431442 4.315598 4.771978 3.882475 1.429399 2.501576 0.000000 6.024440 4.881298 7.948352 6.867082 2.637310 3.749429 1.405681 2.455388 3.722499 5.044638 3.350527 5.468054 0.000000 1.835004 5.214106 4.392127 2.444936 2.406904 2.761134 3.850552 4.709490 4.253578 2.443923 1.409147 1.426661 4.730432 0.000000 7.784571 3.160807 7.744421 7.522046 3.700661 3.773022 2.471821 1.402841 2.628097 5.116261 5.034098 6.171226 2.869606 6.086136 0.000000 7.443391 5.247150 9.000723 8.135942 3.870823 4.741977 2.428141 2.798281 4.286733 6.116774 4.744898 6.724636 1.420899 6.101504 2.459576 0.000000 8.214909 4.556492 8.918480 8.422798 4.285501 4.757925 2.824500 2.422163 3.873056 6.152399 5.435378 7.024576 2.472457 6.673992 1.419063 1.416556 0.000000 4.374577 5.789405 1.262791 1.404738 5.293789 4.467961 6.685438 6.840373 5.608976 3.075620 5.028011 2.537270 7.931054 3.791093 8.176557 9.113449 9.225783 0.000000 4.921138 7.303875 2.457121 2.450167 6.668452 5.953781 8.102413 8.339549 7.133204 4.574973 6.208910 3.825205 9.292326 4.857924 9.688381 10.526559 10.707069 1.527424 0.000000 4.996140 3.001993 2.191458 2.754482 3.474681 2.183125 4.548655 4.312962 2.929000 1.092067 3.968095 2.184444 5.932417 3.437420 5.553700 6.886423 6.734963 2.788428 4.307892 0.000000 2.884457 5.795315 6.445852 4.616374 2.195074 3.455673 2.983005 4.304790 4.580092 3.968991 1.093475 3.478498 3.226685 2.171440 5.454054 4.642538 5.581462 5.950794 7.017649 5.061001 0.000000 5.617668 5.793432 8.308295 6.939627 2.970519 4.296895 2.187790 3.459348 4.577204 5.449347 3.209353 5.596654 1.095512 4.614554 3.965003 2.185977 3.460584 8.125857 9.389740 6.434488 2.733245 0.000000 8.602963 2.989791 7.924941 8.016079 4.528488 4.302600 3.461450 2.171114 2.914931 5.532630 5.911622 6.733506 3.964411 6.841204 1.094923 3.460288 2.199192 8.509209 10.036025 5.772008 6.431632 5.059859 0.000000 8.079026 6.336488 10.028088 9.043264 4.795410 5.775825 3.421235 3.893973 5.381230 7.130544 5.496763 7.640742 2.178954 6.892389 3.447074 1.095747 2.174853 10.081655 11.462185 7.939125 5.206969 2.507409 4.361946 0.000000 9.301492 5.310276 9.895123 9.492217 5.379124 5.796685 3.919432 3.419455 4.794831 7.181941 6.524981 8.099906 3.458012 7.769060 2.183711 2.177305 1.095070 10.257465 11.750399 7.704300 6.633693 4.354813 2.539394 2.495774 0.000000 2.425222 6.522610 3.230812 1.025343 4.752507 4.497607 6.237470 6.820515 5.937897 3.381835 3.963057 2.066211 7.248185 2.554626 8.222678 8.585508 9.014086 2.076643 2.514518 3.759976 4.626651 7.168755 8.799669 9.422156 10.100365 0.000000 4.795917 7.825283 3.180464 2.751651 6.925336 6.333378 8.376042 8.709727 7.575054 5.003452 6.343922 4.112419 9.504589 4.973071 10.073219 10.775175 11.032833 2.185651 1.105745 4.855432 7.070195 9.528014 10.473780 11.674599 12.088523 2.561357 0.000000 6.003650 7.607591 2.568319 3.370137 7.440992 6.574931 8.827020 8.917404 7.611192 5.176218 7.119724 4.659640 10.078235 5.814098 10.219737 11.254166 11.322699 2.147214 1.098933 4.694342 7.985119 10.256291 10.464218 12.227909 12.336135 3.584262 1.793326 0.000000 4.795897 7.825276 3.180481 2.751622 6.925334 6.333379 8.376043 8.709730 7.575056 5.003450 6.343918 4.112407 9.504589 4.973057 10.073223 10.775176 11.032836 2.185654 1.105746 4.855426 7.070193 9.528012 10.473783 11.674600 12.088527 2.561322 1.790106 1.793324 0.000000 C15H10ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:19,16,17,13,15,11,10,18,7,8,5,6,14,12,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s5;s4s10;s7;s1s11s12;s8;s13;s15s16;s3s4;s18;s10;s11;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6554769 0.1944845 0.1501273 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= 9591 NPrTT= 49256 LenC2= 8248 LenP2D= 26888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1241.44208853297 -1240.49408289174 0.948005641225 -1241.32223316889 -0.828150277152 -1241.60059164803 -0.278358479132 -1241.75072638274 -0.150134734715 -1241.78673024106 -0.036003858316 -1241.79693161125 -0.010201370191 -1241.79935293500 -0.002421323751 -1241.79949258571 -0.000139650715 -1241.79950912230 -0.000016536583 -1241.79947265767 0.000036464629 -1241.79946547313 0.000007184538 -1241.79947326647 -0.000007793336 -1241.79947349034 -0.000000223873 -1241.79947357789 -0.000000087549 -1241.79947358599 -0.000000008102 -1241.79947358622 -0.000000000226 -1241.79947358624 -0.000000000025 -1241.79947358625 -0.000000000014 -1241.79947359 19 1.236731625727e+03 -5.687822521308e+03 1.822435330918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184711. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.15D-14 1.11D-09 XBig12= 9.64D+02 2.09D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.15D-14 1.11D-09 XBig12= 2.03D+02 2.06D+00. 87 vectors produced by pass 2 Test12= 1.15D-14 1.11D-09 XBig12= 1.25D+00 1.40D-01. 87 vectors produced by pass 3 Test12= 1.15D-14 1.11D-09 XBig12= 1.20D-03 3.05D-03. 79 vectors produced by pass 4 Test12= 1.15D-14 1.11D-09 XBig12= 2.84D-07 5.12D-05. 19 vectors produced by pass 5 Test12= 1.15D-14 1.11D-09 XBig12= 3.59D-11 8.06D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.11D-09 XBig12= 8.89D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.285 2.177 208.548 0.000 0.000 72.991 609.823 5.524 518.572 0.001 0.001 110.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1931.400S 2018-01-22T23:20:28.000+01:00 -100.73404 -18.76620 -18.75462 -14.06017 -10.02494 -9.99702 -9.99254 -9.98772 -9.94168 -9.94032 -9.93767 -9.92985 -9.92943 -9.92901 -9.92802 -9.92686 -9.92463 -9.92445 -9.91589 -9.21300 -7.03842 -7.02520 -7.02485 -0.96900 -0.95673 -0.88838 -0.83215 -0.81354 -0.78260 -0.74078 -0.71539 -0.69747 -0.69151 -0.66324 -0.62034 -0.60238 -0.56621 -0.55434 -0.53709 -0.52762 -0.49328 -0.46924 -0.45501 -0.43811 -0.43350 -0.42327 -0.41815 -0.41265 -0.40743 -0.39837 -0.39738 -0.37900 -0.37491 -0.37434 -0.36490 -0.35958 -0.34322 -0.34128 -0.33398 -0.32987 -0.31951 -0.31107 -0.30106 -0.29593 -0.25201 -0.24827 -0.24536 -0.21973 -0.21202 -0.20527 -0.12625 -0.08384 -0.05375 -0.04565 -0.04507 -0.01182 0.00638 0.04934 0.07925 0.09163 0.09665 0.09668 0.11317 0.11443 0.11806 0.12596 0.13169 0.14373 0.14620 0.15833 0.16320 0.16863 0.17953 0.19003 0.19251 0.20424 0.20977 0.23594 0.23610 0.24221 0.24392 0.25335 0.25798 0.26414 0.26555 0.27295 0.28108 0.28544 0.29360 0.29397 0.30160 0.31430 0.31860 0.32091 0.33562 0.34098 0.34451 0.35160 0.35785 0.36201 0.36391 0.36654 0.37224 0.37911 0.38346 0.39459 0.39482 0.40021 0.41685 0.41738 0.43720 0.43915 0.46154 0.46342 0.48147 0.48359 0.48853 0.50605 0.50952 0.51667 0.52380 0.52706 0.54978 0.57026 0.58334 0.58595 0.59189 0.61494 0.62648 0.63441 0.65908 0.66825 0.67641 0.67827 0.70395 0.73382 0.74995 0.75446 0.77925 0.78165 0.79601 0.82212 0.82693 0.83975 0.86954 0.87404 0.90537 0.92609 0.92715 0.93542 0.95900 0.98268 0.99320 1.00179 1.02262 1.04012 1.05948 1.07173 1.12101 1.12696 1.14039 1.15363 1.17243 1.18567 1.20259 1.21772 1.22873 1.23376 1.27429 1.35455 1.38395 1.43668 1.44900 1.66978 1.70744 5.84846 5.88588 5.90708 8.83062 22.22434 22.39456 22.42608 22.48903 22.56331 22.58539 22.59579 22.59910 22.61718 22.66601 22.69040 22.71406 22.72951 22.77424 22.80006 31.47790 41.52830 41.54766 217.73791 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 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.053207 -0.143010 -0.242440 -0.444521 0.320676 0.244438 0.275873 0.216939 -0.311126 -0.546142 -0.427146 0.685499 -0.391079 -0.439608 -0.414470 -0.217642 -0.231119 0.218626 -0.796633 0.356389 0.270551 0.245994 0.281221 0.232158 0.237414 0.318954 0.241116 0.271184 0.241114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N C C C C C C C C C C C C C C C -0.053207 -0.143010 -0.242440 -0.125567 0.320676 0.244438 0.275873 0.216939 -0.311126 -0.189753 -0.156595 0.685499 -0.145086 -0.439608 -0.133249 0.014515 0.006295 0.218626 -0.043218 0.00000 -1.32411470e-01 2.18159831e+00 1.95654869e-05 3.39285477e+02 2.17732705e+00 2.08547694e+02 2.11236224e-04 2.12400941e-04 7.29906358e+01 -72.1429 -0.0010 0.0017 0.0020 2.5806 3.9238 9.0282 40.0690 62.2362 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 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 -72.1426 40.0398 62.2339 80.2467 101.0958 112.3164 143.7623 155.2139 221.3485 221.6758 225.0775 252.6359 287.4085 310.3630 364.6253 412.4777 424.0384 440.4750 478.7961 489.4697 522.7253 559.4970 578.3662 599.3410 621.1904 637.9724 666.1634 686.4699 717.9452 722.5056 754.2548 764.0288 779.5619 837.3962 846.0817 881.9945 900.6763 931.7888 961.3926 964.8692 975.9597 998.2067 1003.1387 1005.6101 1031.2162 1032.9537 1079.7818 1114.3750 1166.9614 1183.0189 1197.2090 1223.6560 1231.8057 1276.4257 1301.9719 1348.5542 1378.0977 1384.1455 1434.6316 1441.5288 1448.2765 1450.4534 1466.5469 1481.3954 1504.9372 1584.7021 1600.0883 1603.3928 1621.4977 1634.4404 1642.1054 2990.1111 3075.4435 3129.7872 3139.8045 3142.6310 3153.0252 3163.6737 3168.6427 3182.3461 3484.5470 1.0387 6.3242 5.0003 7.8718 5.6567 4.7678 5.4335 8.1297 5.6889 8.8658 5.0511 9.0731 5.4853 9.3939 4.8429 6.1250 4.0037 3.0877 5.7925 4.3341 5.7882 6.3959 3.1486 6.8238 4.4467 6.1180 7.0948 1.4728 2.6810 6.4152 1.6957 5.7545 2.3561 3.1940 6.9164 1.4698 1.5727 6.3858 2.5114 1.3984 1.5364 1.3638 3.8679 2.3249 2.1364 1.6673 2.6176 2.3721 1.2924 2.0594 2.7854 2.4727 1.4411 1.8978 2.4085 5.3077 1.2412 4.2634 2.3154 3.6254 2.7468 1.3319 1.0464 4.6912 2.0374 7.2454 7.4861 7.6353 7.8170 7.1335 6.4961 1.0384 1.0983 1.0864 1.0981 1.0900 1.0947 1.0931 1.1002 1.0937 1.0763 0.0032 0.0060 0.0114 0.0299 0.0341 0.0354 0.0662 0.1154 0.1642 0.2567 0.1508 0.3412 0.2670 0.5331 0.3794 0.6140 0.4241 0.3530 0.7824 0.6118 0.9318 1.1796 0.6205 1.4442 1.0110 1.4671 1.8550 0.4089 0.8142 1.9731 0.5684 1.9792 0.8436 1.3196 2.9171 0.6736 0.7517 3.2666 1.3676 0.7670 0.8622 0.8006 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