Gaussian 09 GINC-KIMIK2069 CBGUSER 000203085 EM64L-G09RevD.01 6-Nov-2017 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 231.57159999999988 0 1 AuxInfo=1/0/N:16,14,12,13,9,8,15,11,7,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:27ClOO1O1NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s2;;s5;s7;s7;s3s5s6;s1s8;s9;s11s12;s6;s2s4;s15;s8;s9;s12;s13;s6;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3744.inp" -scrdir="/scratch/" chk=000203085.chk nprocshared=4 mem=3GB #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 000203085 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 9 11 12 12 13 14 14 14 15 16 16 16 11 5 15 10 15 7 10 10 14 21 8 9 11 17 12 18 13 13 19 20 22 23 24 16 25 26 27 1.7291 1.4064 1.4232 1.2167 1.197 1.4453 1.4645 1.3951 1.4792 1.0181 1.4102 1.4054 1.3923 1.0902 1.3968 1.0975 1.3961 1.3985 1.0914 1.0886 1.1034 1.1093 1.1027 1.485 1.1044 1.1029 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 7 10 10 14 5 5 8 7 7 11 7 7 12 3 3 5 1 1 8 9 9 13 11 11 12 6 6 6 22 22 23 2 2 4 15 15 15 25 25 26 2 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 14 14 14 15 15 15 16 16 16 16 16 16 15 7 10 10 14 21 21 8 9 9 11 17 17 12 18 18 5 6 6 8 13 13 13 19 19 12 20 20 22 23 24 23 24 24 4 16 16 25 26 27 26 27 27 118.8265 112.8689 113.2312 123.6822 118.498 120.5105 116.4489 117.246 122.1392 120.4363 118.154 120.7333 121.1028 119.5349 120.7121 119.7525 121.1855 124.2462 114.4784 118.5055 118.8845 122.61 121.0413 119.3315 119.6263 118.2215 120.8437 120.9348 109.1458 110.6547 112.0813 107.8024 109.3319 107.7204 122.541 105.5776 131.8806 110.4485 113.077 110.9408 107.2073 106.9468 107.9549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 5 5 2 2 10 10 2 2 7 7 14 14 21 21 10 10 10 21 21 21 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 1 1 8 8 9 9 19 19 2 2 2 4 4 4 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 5 5 15 15 7 7 7 7 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 7 10 4 16 8 9 8 9 3 6 3 6 3 5 3 5 22 23 24 22 23 24 11 17 11 17 12 18 12 18 1 13 1 13 13 19 13 19 12 20 12 20 11 20 11 20 25 26 27 25 26 27 -69.2281 77.4973 -3.4689 176.8255 -30.7462 154.0939 -173.4541 11.386 -164.9971 18.309 -22.4069 160.8993 -9.6147 166.9636 -164.8717 11.7065 141.7102 23.2374 -97.0245 -62.04 179.4873 59.2254 -175.418 3.4539 -0.1713 178.7006 174.7967 -4.9593 -0.2121 -179.9681 -179.7791 0.2868 1.3534 -178.5807 0.4988 -179.8334 -179.7428 -0.075 -179.9462 0.0548 -0.0123 179.9886 -0.387 179.612 179.9462 -0.0548 -118.5976 1.5381 122.9927 61.7357 -178.1286 -56.674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6761 LenP2D= 22275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.52D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00077 0.00285 0.00410 0.00926 0.01050 0.01411 0.01662 0.01760 0.02010 0.02050 0.02081 0.02119 0.02127 0.02128 0.02146 0.02170 0.02373 0.03824 0.05279 0.07144 0.07314 0.07567 0.07709 0.15640 0.15710 0.15811 0.15926 0.15997 0.16007 0.16009 0.16022 0.16071 0.16180 0.16506 0.20829 0.22005 0.22009 0.23781 0.23923 0.24824 0.24931 0.25062 0.25291 0.26248 0.26901 0.29381 0.32627 0.33035 0.33241 0.33315 0.33384 0.33397 0.33554 0.33932 0.34283 0.34648 0.34709 0.34886 0.35037 0.38819 0.40711 0.41505 0.41697 0.43720 0.44418 0.44975 0.45398 0.46048 0.46359 0.48222 0.52543 0.67211 0.92509 1.05369 RFO step: Lambda=-1.59982252D-08. 1 2 0.00062831 0.00000018 0.00000012 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.45730 2.76006 2.78144 2.39210 2.32805 2.69590 2.69338 2.61241 2.77034 1.92668 2.68699 2.68921 2.65278 2.06211 2.66357 2.05949 2.65591 2.67300 2.06959 2.06524 2.08887 2.08108 2.08985 2.85017 2.08926 2.07939 2.08148 1.97310 2.00995 2.02148 2.25019 2.11069 2.07524 2.09460 2.06829 2.12236 2.09253 2.07143 2.10957 2.10194 2.08027 2.08566 2.11721 2.11696 2.17069 1.99546 2.05833 2.07809 2.14675 2.12859 2.07454 2.08001 2.04669 2.11400 2.12250 1.93843 1.88387 1.94269 1.90017 1.90343 1.89423 2.14361 1.87999 2.25940 1.89882 1.95039 1.91249 1.88970 1.88093 1.92980 -1.48877 1.70772 -0.08100 3.04170 -0.21682 2.92773 2.86125 -0.27738 -3.08716 0.06659 0.11831 -3.01113 0.03862 -3.11556 -3.02467 0.10433 2.13701 0.05527 -2.02171 -1.08374 3.11770 1.04073 3.13085 -0.03386 -0.01365 3.10483 -3.14118 0.01021 0.00342 -3.12838 -3.13666 0.01232 0.02795 -3.10626 0.00894 3.13993 3.14056 -0.01163 -3.13454 0.00815 -0.00042 -3.14091 -0.01043 3.13006 -3.14139 -0.00090 -1.73241 0.35315 2.49838 1.38861 -2.80901 -0.66378 -0.00004 0.00002 -0.00005 0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00007 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00004 0.00000 0.00008 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00005 -0.00007 0.00002 0.00001 -0.00001 0.00006 -0.00001 -0.00002 -0.00003 0.00058 0.00037 -0.00021 -0.00021 -0.00084 -0.00084 -0.00059 -0.00059 0.00003 0.00008 -0.00022 -0.00017 0.00005 0.00000 -0.00035 -0.00040 -0.00042 -0.00041 -0.00042 0.00000 0.00000 -0.00001 -0.00004 0.00003 -0.00005 0.00002 0.00001 0.00012 0.00002 0.00012 0.00005 0.00005 -0.00002 -0.00002 0.00002 0.00000 -0.00009 -0.00011 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00031 -0.00032 -0.00032 -0.00031 -0.00032 -0.00032 -0.00009 0.00003 -0.00009 0.00001 0.00003 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00006 0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00005 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00009 -0.00007 0.00022 0.00015 -0.00007 -0.00005 -0.00009 -0.00007 -0.00016 -0.00019 -0.00014 -0.00017 0.00008 0.00011 -0.00010 -0.00007 0.00069 0.00068 0.00068 0.00087 0.00086 0.00087 0.00004 0.00001 0.00002 -0.00001 -0.00007 -0.00010 -0.00005 -0.00008 -0.00004 0.00000 -0.00001 0.00003 0.00006 0.00001 0.00009 0.00004 0.00005 0.00003 0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00003 -0.00024 -0.00024 -0.00021 -0.00032 -0.00032 -0.00029 -0.00014 0.00009 -0.00016 0.00003 0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00009 -0.00007 0.00001 0.00007 -0.00004 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00004 -0.00003 0.00007 0.00004 0.00004 -0.00008 -0.00003 0.00003 0.00000 0.00006 -0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00006 -0.00003 -0.00003 -0.00002 0.00000 0.00006 0.00000 -0.00003 -0.00001 0.00048 0.00029 0.00001 -0.00006 -0.00091 -0.00089 -0.00068 -0.00066 -0.00013 -0.00011 -0.00036 -0.00033 0.00014 0.00011 -0.00045 -0.00047 0.00027 0.00027 0.00026 0.00087 0.00086 0.00086 -0.00001 0.00003 -0.00003 0.00001 -0.00005 0.00002 -0.00003 0.00004 0.00001 0.00004 -0.00003 0.00000 0.00008 0.00001 0.00000 -0.00007 0.00003 0.00002 0.00000 -0.00001 -0.00006 -0.00005 0.00001 0.00002 -0.00055 -0.00056 -0.00053 -0.00063 -0.00064 -0.00061 3.45716 2.76015 2.78128 2.39214 2.32806 2.69591 2.69341 2.61239 2.77036 1.92667 2.68696 2.68920 2.65281 2.06214 2.66357 2.05950 2.65593 2.67301 2.06958 2.06526 2.08887 2.08108 2.08985 2.85019 2.08926 2.07939 2.08149 1.97311 2.00994 2.02156 2.25011 2.11070 2.07531 2.09455 2.06830 2.12232 2.09256 2.07146 2.10955 2.10194 2.08025 2.08566 2.11723 2.11692 2.17066 1.99553 2.05837 2.07812 2.14667 2.12856 2.07456 2.08001 2.04675 2.11396 2.12248 1.93843 1.88388 1.94267 1.90017 1.90344 1.89423 2.14366 1.87996 2.25937 1.89880 1.95039 1.91256 1.88970 1.88090 1.92978 -1.48828 1.70801 -0.08099 3.04164 -0.21774 2.92684 2.86056 -0.27804 -3.08729 0.06649 0.11794 -3.01146 0.03876 -3.11545 -3.02512 0.10386 2.13728 0.05554 -2.02144 -1.08287 3.11857 1.04159 3.13085 -0.03382 -0.01368 3.10484 -3.14123 0.01023 0.00339 -3.12834 -3.13664 0.01237 0.02792 -3.10625 0.00902 3.13994 3.14056 -0.01170 -3.13451 0.00817 -0.00042 -3.14092 -0.01049 3.13001 -3.14138 -0.00088 -1.73296 0.35259 2.49784 1.38798 -2.80965 -0.66440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.002198 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.311483e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 9 11 12 12 13 14 14 14 15 16 16 16 11 5 15 10 15 7 10 10 14 21 8 9 11 17 12 18 13 13 19 20 22 23 24 16 25 26 27 1.8295 1.4606 1.4719 1.2658 1.232 1.4266 1.4253 1.3824 1.466 1.0196 1.4219 1.4231 1.4038 1.0912 1.4095 1.0898 1.4054 1.4145 1.0952 1.0929 1.1054 1.1013 1.1059 1.5082 1.1056 1.1004 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 2 2 7 10 10 14 5 5 8 7 7 11 7 7 12 3 3 5 1 1 8 9 9 13 11 11 12 6 6 6 22 22 23 2 2 4 15 15 15 25 25 26 2 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 14 14 14 15 15 15 16 16 16 16 16 16 15 7 10 10 14 21 21 8 9 9 11 17 17 12 18 18 5 6 6 8 13 13 13 19 19 12 20 20 22 23 24 23 24 24 4 16 16 25 26 27 26 27 27 113.0501 115.1614 115.822 128.9261 120.9335 118.9026 120.0115 118.5043 121.6024 119.8931 118.6845 120.8697 120.4325 119.1905 119.4997 121.3073 121.293 124.3714 114.3316 117.9335 119.0655 122.9997 121.9591 118.8623 119.1758 117.2665 121.123 121.6104 111.064 107.938 111.3081 108.8717 109.0585 108.5312 122.8198 107.7156 129.454 108.7945 111.7493 109.5779 108.2716 107.7696 110.5691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 5 5 2 2 10 10 2 2 7 7 14 14 21 21 10 10 10 21 21 21 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 1 1 8 8 9 9 19 19 2 2 2 4 4 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 5 5 15 15 7 7 7 7 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 7 10 4 16 8 9 8 9 3 6 3 6 3 5 3 5 22 23 24 22 23 24 11 17 11 17 12 18 12 18 1 13 1 13 13 19 13 19 12 20 12 20 11 20 11 20 25 26 27 25 26 -85.3 97.845 -4.6407 174.2765 -12.4231 167.7466 163.9374 -15.8929 -176.8812 3.8155 6.7784 -172.5249 2.213 -178.5083 -173.3009 5.9778 122.4416 3.1666 -115.8353 -62.0939 178.6312 59.6293 179.3847 -1.9398 -0.7821 177.8934 -179.9762 0.5848 0.1958 -179.2432 -179.7171 0.7062 1.6014 -177.9753 0.5123 179.9049 179.9408 -0.6666 -179.5961 0.467 -0.024 -179.9608 -0.5974 179.3391 -179.9881 -0.0517 -99.26 20.2339 143.1465 79.5615 -160.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.57159999999988 AuxInfo=1/0/N:16,14,12,13,9,8,15,11,7,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:27ClOO1O1NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s2;;s5;s7;s7;s3s5s6;s1s8;s9;s11s12;s6;s2s4;s15;s8;s9;s12;s13;s6;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.172270 0.000000 6.908646 3.517283 0.000000 5.608570 2.300202 3.934551 0.000000 5.121520 1.406403 2.338944 2.755050 0.000000 7.474500 2.629218 2.310235 3.408016 2.405057 0.000000 3.993004 2.376325 2.933048 3.061102 1.445342 3.746179 0.000000 2.688096 2.723055 4.325345 3.494843 2.438038 4.806098 1.410226 0.000000 4.508241 3.657199 2.789337 3.836869 2.495102 4.374823 1.405441 2.443783 0.000000 6.492951 2.397434 1.216724 3.161238 1.464528 1.395095 2.565481 3.810694 3.014831 0.000000 1.729068 4.100614 5.253546 4.499039 3.708009 6.080581 2.404165 1.392271 2.779175 4.966627 0.000000 3.988634 4.773525 4.121449 4.780693 3.759423 5.764053 2.421102 2.808390 1.396792 4.410780 2.398232 0.000000 2.696467 4.971594 5.206020 5.078268 4.252962 6.512521 2.810882 2.445940 2.433396 5.240880 1.396115 1.398502 0.000000 8.876859 4.105540 2.807606 4.647773 3.764852 1.479181 5.023776 6.191770 5.399041 2.470520 7.412675 6.787861 7.699569 0.000000 5.406626 1.423214 4.153058 1.196962 2.435919 3.186712 3.032452 3.247103 4.150032 3.125653 4.452568 5.150258 5.293746 4.571886 0.000000 5.877154 2.316410 5.507367 2.451738 3.651610 4.140368 4.282657 4.147071 5.517148 4.386782 5.307292 6.427807 6.356076 5.448687 1.484966 0.000000 2.841848 2.397119 4.864414 3.532535 2.652813 4.846147 2.179164 1.090227 3.434525 4.110830 2.166847 3.898432 3.432472 6.297679 2.949904 3.494162 0.000000 5.605661 4.043743 2.061308 4.105559 2.750736 4.054868 2.180648 3.442000 1.097471 2.693229 3.876603 2.162621 3.422886 4.828661 4.530826 5.974574 4.347877 0.000000 4.853846 5.744630 4.532562 5.588879 4.642660 6.432858 3.407998 3.899823 2.153106 5.059769 3.390942 1.091438 2.157811 7.300242 6.081126 7.411867 4.989849 2.476073 0.000000 2.848982 6.027158 6.208574 6.030986 5.341175 7.593368 3.899471 3.428695 3.422396 6.310043 2.166247 2.169359 1.088609 8.760173 6.287400 7.289525 4.326447 4.323122 2.497704 0.000000 7.393711 2.283948 3.197981 3.447477 2.569198 1.018113 3.994849 4.811838 4.886014 2.103586 6.168272 6.236370 6.801907 2.136832 2.898690 3.531425 4.621329 4.758060 7.016563 7.889547 0.000000 9.523532 4.578302 3.715633 4.800699 4.498069 2.115639 5.767533 6.868522 6.199252 3.298374 8.114535 7.578124 8.453769 1.103360 4.768766 5.476047 6.896920 5.654458 8.100670 9.514636 2.508236 0.000000 9.053047 4.658200 2.416294 4.923350 4.034214 2.139196 5.082977 6.381427 5.162154 2.583356 7.479098 6.501192 7.563005 1.109319 5.076175 6.142679 6.667397 4.406196 6.861214 8.580906 3.033388 1.787853 0.000000 9.337994 4.600106 3.367598 5.533126 4.246084 2.151769 5.549867 6.671701 5.962611 3.066568 7.910549 7.342932 8.232109 1.102658 5.290384 6.049635 6.719092 5.408109 7.860094 9.293010 2.535941 1.799656 1.786353 0.000000 5.452604 3.063410 6.268926 2.849547 4.313214 5.141013 4.628519 4.202128 5.834287 5.215566 5.156098 6.543468 6.267179 6.481366 2.137943 1.104418 3.503853 6.429095 7.539795 7.097531 4.594136 6.518783 7.109558 7.113182 0.000000 5.956733 2.327125 5.735367 3.318119 3.730269 4.233436 4.486978 4.261809 5.829067 4.550221 5.486409 6.764965 6.638201 5.537627 2.169227 1.102939 3.432267 6.315304 7.793299 7.584540 3.448291 5.644604 6.342355 5.950804 1.776772 0.000000 6.937200 3.096700 5.924536 2.831590 4.372092 4.293782 5.143060 5.166300 6.291147 4.814557 6.328429 7.271308 7.304309 5.410923 2.142556 1.102394 4.576148 6.615699 8.202944 8.244036 3.662279 5.215639 6.154916 6.052075 1.773352 1.783642 0.000000 0.7876907 0.2988894 0.2361072 -14.03626 -10.05406 -10.04128 -9.96129 -9.95909 -9.93539 -9.92993 -9.91418 -9.90942 -9.90776 -9.89973 -9.18443 -7.00969 -6.99633 -6.99580 -1.07819 -1.01066 -0.98952 -0.85682 -0.83808 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182 183 184 185 186 187 188 189 190 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70324 -18.84990 -18.79363 -18.74999 -14.09272 -14.03626 -10.05406 -10.04128 -9.96129 -9.95909 -9.93539 -9.92993 -9.91418 -9.90942 -9.90776 -9.89973 -9.18443 -7.00969 -6.99633 -6.99580 -1.07819 -1.01066 -0.98952 -0.85682 -0.83808 -0.81995 -0.76399 -0.71339 -0.69420 -0.66706 -0.64640 -0.59420 -0.57984 -0.55058 -0.53882 -0.49694 -0.47413 -0.45684 -0.44804 -0.44495 -0.42984 -0.41909 -0.41544 -0.40301 -0.39354 -0.39023 -0.38294 -0.37725 -0.36676 -0.35786 -0.35444 -0.35205 -0.33236 -0.32176 -0.30557 -0.30184 -0.27663 -0.26966 -0.25754 -0.23971 -0.22486 -0.22025 -0.19729 -0.06690 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2.171528 1.100366 3.638900 6.538423 8.074796 7.876395 3.355863 5.570071 6.313571 5.803722 1.787725 0.000000 6.902972 3.282994 6.349852 2.739217 4.519587 4.829273 5.304197 5.222893 6.523694 5.193873 6.375986 7.467205 7.430584 5.913235 2.145085 1.101470 4.560441 6.890651 8.431039 8.354901 4.084231 5.728679 6.685307 6.479607 1.782937 1.809889 0.000000 0.7053764 0.2922943 0.2273371 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6729 LenP2D= 22021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.30D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1181.45041196153 -1180.97600460045 0.474407361078 -1181.56867584678 -0.592671246324 -1181.84433321755 -0.275657370777 -1181.85244020063 -0.008106983077 -1181.86754029401 -0.015100093382 -1181.86857507526 -0.001034781243 -1181.86869560403 -0.000120528774 -1181.86871967580 -0.000024071768 -1181.86872225858 -0.000002582783 -1181.86878082102 -0.000058562438 -1181.86878075227 0.000000068754 -1181.86878102925 -0.000000276988 -1181.86878114682 -0.000000117564 -1181.86878117073 -0.000000023913 -1181.86878117208 -0.000000001350 -1181.86878117221 -0.000000000130 -1181.86878117226 -0.000000000045 -1181.86878117230 -0.000000000042 -1181.86878117 19 1.178065323206e+03 -5.200581838242e+03 1.630490431470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50839882e+00 -9.19715533e-01 -6.12832734e-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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.027922910 -0.033749819 -0.011115719 0.008226097 -0.020126397 -0.038836195 -0.009401043 0.057645192 0.020159484 -0.005936935 0.018899295 0.061581450 0.001681326 0.025692251 0.024238936 -0.000187460 0.011080005 -0.004206855 0.009258271 0.003434240 -0.008757015 0.006341751 -0.000637170 -0.002208156 0.008266003 0.016150877 0.005937881 0.007914103 -0.054471858 -0.023155063 0.014493311 0.017237639 0.007038367 -0.003239873 0.004131237 0.003886839 -0.007917188 0.003381880 0.003257521 0.000502786 -0.000897502 0.008058717 0.005859856 -0.016166690 -0.040389357 0.005386651 -0.021749495 -0.004061316 -0.000469599 -0.000961788 -0.001206680 -0.002900728 -0.005303961 -0.003042763 -0.000668784 0.001707693 0.001379104 -0.003569575 -0.000668094 0.000317076 -0.003746387 -0.003907855 0.000532013 0.001252524 0.000129972 -0.000668542 -0.002621790 -0.006283664 -0.002926073 0.000286128 0.000176444 -0.003010439 -0.000365214 0.000819329 0.002427299 -0.000972495 0.003829983 0.001913204 0.000451174 0.000608257 0.002856285 0.061581450 0.016086135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.88926102163 -1181.88927579244 -0.000014770808 -1181.88927580683 -0.000000014392 -1181.88927585288 -0.000000046054 -1181.88927587233 -0.000000019450 -1181.88927587737 -0.000000005033 -1181.88927587746 -0.000000000093 -1181.88927587751 -0.000000000052 -1181.88927587751 0.000000000005 -1181.88927588 9 1.177265345387e+03 -5.151812255414e+03 1.606560136587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700631 -18.864035 -18.802990 -18.744211 -14.098297 -14.036664 -10.064088 -10.043343 -9.971483 -9.968201 -9.940358 -9.934567 -9.920720 -9.916521 -9.914945 -9.907448 -9.179672 -7.005379 -6.991710 -6.991434 -1.056553 -0.996055 -0.963233 -0.857166 -0.839215 -0.802747 -0.755775 -0.717011 -0.698674 -0.670922 -0.647636 -0.587508 -0.583668 -0.549978 -0.538062 -0.499096 -0.473533 -0.463142 -0.450309 -0.444344 -0.430862 -0.420644 -0.414754 -0.401403 -0.397993 -0.392916 -0.385369 -0.375321 -0.366327 -0.362371 -0.351219 -0.348121 -0.335583 -0.321490 -0.308906 -0.298478 -0.272009 -0.267693 -0.262189 -0.230210 -0.224068 -0.223866 -0.199527 -0.084075 -0.050232 -0.044002 -0.032233 -0.015612 0.005781 0.045715 0.072974 0.084257 0.090785 0.098965 0.106186 0.118930 0.122606 0.132040 0.137984 0.139107 0.146976 0.152211 0.161069 0.169873 0.171905 0.189350 0.197012 0.206057 0.219728 0.233194 0.235268 0.250555 0.255924 0.269226 0.275189 0.276927 0.288605 0.299146 0.303940 0.316098 0.321826 0.336335 0.339776 0.351364 0.359805 0.367561 0.370983 0.382775 0.388572 0.392111 0.404331 0.411205 0.417095 0.434136 0.448647 0.467712 0.476823 0.488904 0.493385 0.507773 0.526574 0.559251 0.584245 0.592550 0.598712 0.607028 0.608579 0.624534 0.630540 0.633606 0.671459 0.694888 0.707258 0.733736 0.751268 0.768487 0.781960 0.791083 0.801784 0.818666 0.831483 0.863666 0.875657 0.898114 0.904862 0.917305 0.930322 0.949961 0.968195 0.981019 0.993314 1.025075 1.047426 1.059651 1.071261 1.077348 1.098770 1.107777 1.137413 1.173627 1.184536 1.214629 1.298996 1.340680 1.359532 1.434372 1.486559 1.628652 1.670680 1.692976 5.877274 5.910611 5.913188 8.811776 22.270163 22.335658 22.380757 22.525674 22.539700 22.556928 22.575975 22.635073 22.682051 22.767914 31.459361 31.491757 41.456651 41.489687 41.543812 217.713523 137.016895 29.116513 29.116350 29.117566 22.046295 22.046289 15.957473 15.959665 15.956867 15.956443 15.954888 15.958234 15.953582 15.955671 15.954973 15.954369 21.398058 20.479116 20.497493 20.497435 2.420335 2.656297 2.574216 2.173738 2.080609 2.081921 2.233463 1.606595 1.648987 1.963860 1.678727 1.805978 1.708551 1.657050 1.546016 1.694252 1.773767 1.554721 1.599842 1.266105 1.520996 1.490026 1.443001 1.547816 1.432019 1.556800 1.636466 1.730721 1.684752 1.574457 1.579088 1.253856 1.604400 1.590328 2.419333 1.789374 2.186334 2.392373 1.885788 2.259499 2.103765 1.650085 1.682193 2.241770 1.765930 1.555936 3.099413 2.663733 2.331614 1.592697 1.920172 1.804392 1.693504 1.821124 1.349120 1.414890 1.330544 1.160449 1.167948 1.281692 1.202006 1.304515 1.558670 1.000337 1.537850 1.803895 1.487443 1.376707 1.265386 1.319654 1.453268 1.345537 2.057262 1.355156 1.525220 1.796369 1.484615 1.374291 1.480379 1.656501 1.956835 2.260576 1.488936 2.146631 1.739566 2.049644 1.902387 1.865880 1.939391 1.760842 2.112731 1.683578 2.468214 1.552556 1.776206 2.695221 2.026146 2.351558 3.279214 2.500882 2.527062 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97455 1.01043 1.08653 0.93115 1.79579 1.79127 1.80053 0.22789 0.22837 0.22797 0.83430 0.77531 0.88977 0.83424 0.75690 0.94343 1.13265 0.85896 0.96980 0.93916 1.26311 0.91864 1.15207 0.45455 0.20344 0.36843 1.13251 0.85921 0.97163 0.86010 1.26274 1.03201 1.09030 0.43735 0.25064 0.39327 1.13257 0.85908 0.98538 0.84826 1.01798 1.26963 1.08010 0.35235 0.39129 0.21541 1.15930 0.83089 0.83008 0.75281 0.97300 0.80526 1.23379 0.13889 0.09444 0.40247 1.15909 0.83129 0.81796 0.70298 0.95416 1.01418 1.15855 0.12094 0.20982 0.43647 1.17440 0.81408 0.76961 0.30353 0.79319 0.93368 0.84328 -0.11509 -0.08974 0.09542 1.17429 0.81407 0.74519 0.53562 0.89623 0.91065 0.83900 -0.00895 0.21869 0.23219 1.17435 0.81409 0.75244 0.55747 0.93202 0.90097 0.79424 0.06280 0.17503 0.19944 1.17446 0.81443 0.79357 0.11091 0.84732 0.84755 0.80636 0.08068 0.07464 0.13785 1.17451 0.81395 0.75043 0.65036 0.88030 0.81274 0.83629 -0.05002 0.00461 0.18111 1.17442 0.81411 0.75692 0.53086 0.91572 0.89432 0.79280 -0.03301 0.12265 0.21975 1.17436 0.81413 0.75153 0.52994 0.94596 0.86714 0.81049 0.16922 0.02747 0.17603 1.17424 0.81445 0.73196 0.69907 0.83856 0.89541 0.95691 0.11868 0.16915 0.20610 1.17477 0.81393 0.81938 0.24596 0.71207 0.86128 0.82727 0.15227 0.06715 0.05042 1.17415 0.81436 0.72784 0.71754 0.94225 0.86246 0.94720 0.21935 0.13884 0.20268 0.51000 0.21529 0.50461 0.18586 0.51440 0.25333 0.51135 0.23144 0.49028 0.18239 0.51136 0.25986 0.50349 0.21810 0.51117 0.26008 0.49875 0.23250 0.50439 0.24016 0.50175 0.23947 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 Cl O O O N N C C C C C C C C C C H H H H H H H H H H H -0.076291 -0.260813 -0.289766 -0.152038 -0.220924 -0.405428 0.477644 -0.356983 -0.362825 0.312221 -0.054274 -0.188543 -0.266259 -0.604530 0.275512 -0.746667 0.274701 0.309539 0.232271 0.257202 0.327332 0.228779 0.278416 0.228746 0.268756 0.255447 0.258774 0.00000 1.51393802e+00 -1.08362760e+00 -7.25421993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8480 -2.7543 -1.8438 5.0787 -86.4943 -94.5547 -105.8262 -11.4403 -9.9163 3.4538 9.1307 1.0704 -10.2011 -11.4403 -9.9163 3.4538 122.5567 -8.9588 -8.3073 33.1688 42.9607 1.5829 17.5648 24.3339 0.6379 -6.0883 -3690.7451 -1676.2943 -391.9472 -305.1995 -104.5213 -359.2739 -42.9207 -9.8387 -40.4925 -904.0914 -731.8118 -360.4864 -13.8421 -24.9417 -83.3537 0 -1181.8892759 4.426E-9 1.597E-5 6.7884887,0.7957892,-7.5842779,-8.5056019,-7.3725296,2.567851 C01 [X(C10H11Cl1N2O3)] 1.513938 -1.0836276 -0.725422 @ 0.000022395 0.000022260 0.000012702 0.000010065 -0.000060409 0.000031877 -0.000010708 0.000025247 0.000007777 -0.000001203 -0.000001432 0.000019504 -0.000010651 0.000010972 0.000000591 -0.000014987 0.000012246 -0.000016340 -0.000009723 -0.000016607 -0.000003242 0.000020923 0.000021344 0.000007234 -0.000000363 0.000001008 -0.000001785 0.000015432 -0.000018841 -0.000011481 -0.000047117 -0.000050039 -0.000018278 -0.000000002 0.000010478 -0.000003111 0.000014513 0.000002882 0.000000834 0.000006036 0.000002987 0.000001096 -0.000008349 0.000048018 -0.000046696 0.000009624 -0.000001675 0.000007495 0.000001058 -0.000007424 -0.000000452 0.000004431 0.000002502 -0.000002348 -0.000002308 -0.000000536 -0.000004635 -0.000004267 -0.000001636 -0.000001187 0.000008621 0.000000510 0.000009742 0.000001256 0.000003039 -0.000000864 -0.000001008 0.000001009 -0.000002007 -0.000003646 -0.000002213 -0.000002910 0.000000306 -0.000001538 0.000006715 -0.000000592 -0.000001153 0.000003296 0.000000266 -0.000000999 0.000006475 231.57159999999988 AuxInfo=1/0/N:16,14,12,13,9,8,15,11,7,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:27ClOO1O1NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s2;;s5;s7;s7;s3s5s6;s1s8;s9;s11s12;s6;s2s4;s15;s8;s9;s12;s13;s6;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000203085 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H11ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.57159999999988 0 1 AuxInfo=1/0/N:16,14,12,13,9,8,15,11,7,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:27ClOO1O1NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s2;;s5;s7;s7;s3s5s6;s1s8;s9;s11s12;s6;s2s4;s15;s8;s9;s12;s13;s6;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26884.inp" -scrdir="/scratch/" chk=000203085-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 000203085 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000035 0.022002 0.005903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.491189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.0975418401 190 440 190 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.57159999999988 AuxInfo=1/0/N:16,14,12,13,9,8,15,11,7,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:27ClOO1O1NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s2;;s5;s7;s7;s3s5s6;s1s8;s9;s11s12;s6;s2s4;s15;s8;s9;s12;s13;s6;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.233553 0.000000 7.057099 3.623722 0.000000 5.878879 2.376911 4.293347 0.000000 5.222177 1.460561 2.346916 2.730635 0.000000 7.498935 2.633015 2.342935 3.720138 2.359266 0.000000 4.106598 2.437266 2.982087 3.292607 1.426609 3.734945 0.000000 2.779202 2.741266 4.369537 3.690753 2.448075 4.759872 1.421891 0.000000 4.634411 3.761757 2.883633 4.181269 2.487579 4.443116 1.423070 2.462480 0.000000 6.576346 2.445021 1.265846 3.432281 1.425276 1.382426 2.573277 3.802333 3.086283 0.000000 1.829524 4.138936 5.324113 4.771435 3.726250 6.067189 2.430747 1.403788 2.804973 4.988120 0.000000 4.100743 4.869041 4.227931 5.165914 3.761558 5.835401 2.443022 2.819155 1.409499 4.487258 2.407817 0.000000 2.796561 5.054458 5.312666 5.443992 4.278844 6.559639 2.852597 2.468801 2.469430 5.308037 1.405447 1.414491 0.000000 8.913248 4.088963 2.858919 4.907619 3.734830 1.466001 5.032239 6.158000 5.502905 2.478674 7.418504 6.903800 7.780785 0.000000 5.560327 1.471875 4.416870 1.231951 2.446033 3.401671 3.194153 3.363125 4.391098 3.319315 4.614356 5.404836 5.527990 4.729343 0.000000 5.942901 2.406707 5.786737 2.480720 3.738493 4.396708 4.435076 4.237913 5.738830 4.602562 5.419895 6.644734 6.538315 5.649024 1.508243 0.000000 2.893708 2.370032 4.892899 3.618237 2.681656 4.760093 2.191975 1.091223 3.456957 4.079484 2.170995 3.909915 3.449699 6.212549 2.974248 3.505382 0.000000 5.724160 4.144866 2.177357 4.432984 2.720409 4.157029 2.177216 3.446436 1.089835 2.784543 3.894774 2.184228 3.459070 4.982568 4.764497 6.204812 4.355473 0.000000 4.966387 5.853211 4.652494 6.001873 4.645230 6.535643 3.431474 3.914324 2.162491 5.156274 3.403540 1.095178 2.170383 7.461055 6.358369 7.654614 5.005063 2.504638 0.000000 2.935136 6.110762 6.323775 6.410958 5.371563 7.648306 3.945432 3.455993 3.463177 6.384902 2.181169 2.194465 1.092880 8.853335 6.528038 7.471314 4.346212 4.368765 2.521332 0.000000 7.301140 2.171539 3.232334 3.527671 2.498224 1.019552 3.912160 4.676061 4.883442 2.076784 6.056267 6.221956 6.751897 2.164217 2.921587 3.638846 4.444373 4.798344 7.035389 7.842017 0.000000 9.550251 4.530328 3.655134 4.934213 4.370050 2.129759 5.710585 6.802425 6.216701 3.226066 8.091325 7.624987 8.490395 1.105383 4.860495 5.673743 6.797206 5.690872 8.183169 9.568098 2.573577 0.000000 9.082393 4.627582 2.371217 5.276022 3.931397 2.087198 5.046819 6.316346 5.226534 2.520342 7.462031 6.593349 7.623965 1.101261 5.283956 6.385010 6.554064 4.524499 7.005770 8.660481 3.014375 1.795029 0.000000 9.371219 4.601828 3.569835 5.774593 4.363440 2.133178 5.645454 6.680950 6.172139 3.190781 7.950188 7.542574 8.366059 1.105902 5.415229 6.168545 6.654787 5.699087 8.115925 9.431447 2.564216 1.800896 1.791629 0.000000 5.287507 2.979992 6.435034 2.940693 4.226747 5.300795 4.597286 4.075084 5.894893 5.306625 5.062058 6.595146 6.265815 6.626192 2.138123 1.105588 3.262116 6.518274 7.630139 7.100576 4.589019 6.715647 7.301099 7.147534 0.000000 6.209314 2.430869 5.903625 3.327302 3.886425 4.260994 4.707559 4.493094 6.084049 4.654855 5.741581 7.038299 6.923223 5.472787 2.171528 1.100366 3.638899 6.538422 8.074796 7.876394 3.355863 5.570071 6.313571 5.803722 1.787725 0.000000 6.902973 3.282994 6.349853 2.739217 4.519588 4.829274 5.304197 5.222893 6.523695 5.193873 6.375987 7.467205 7.430584 5.913236 2.145085 1.101471 4.560441 6.890651 8.431039 8.354901 4.084232 5.728679 6.685307 6.479607 1.782938 1.809890 0.000000 C10H11ClN2O3 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 0 231.57159999999988 AuxInfo=1/0/N:16,14,12,13,9,8,15,11,7,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:27ClOO1O1NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s2;;s5;s7;s7;s3s5s6;s1s8;s9;s11s12;s6;s2s4;s15;s8;s9;s12;s13;s6;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7053764 0.2922943 0.2273371 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= 7503 NPrTT= 38043 LenC2= 6729 LenP2D= 22021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.30D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1181.46219645242 -1180.42686740743 1.035329044988 -1181.36011299988 -0.933245592455 -1181.80668603878 -0.446573038899 -1181.84235613045 -0.035670091671 -1181.88314502594 -0.040788895484 -1181.88821242717 -0.005067401234 -1181.88912069506 -0.000908267884 -1181.88925935695 -0.000138661895 -1181.88927574314 -0.000016386191 -1181.88926683699 0.000008906152 -1181.88926543652 0.000001400474 -1181.88926735725 -0.000001920734 -1181.88926739090 -0.000000033653 -1181.88926745833 -0.000000067430 -1181.88926746654 -0.000000008203 -1181.88926746720 -0.000000000659 -1181.88926746719 0.000000000001 -1181.88926746721 -0.000000000014 -1181.88926747 19 1.177265248451e+03 -5.151812060972e+03 1.606560003213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121580. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.52D-15 1.19D-09 XBig12= 3.51D+02 1.25D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.52D-15 1.19D-09 XBig12= 1.08D+02 3.04D+00. 81 vectors produced by pass 2 Test12= 9.52D-15 1.19D-09 XBig12= 6.01D-01 1.17D-01. 81 vectors produced by pass 3 Test12= 9.52D-15 1.19D-09 XBig12= 2.17D-04 1.65D-03. 66 vectors produced by pass 4 Test12= 9.52D-15 1.19D-09 XBig12= 5.08D-08 2.65D-05. 11 vectors produced by pass 5 Test12= 9.52D-15 1.19D-09 XBig12= 5.75D-12 2.94D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.19D-09 XBig12= 1.27D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.304 1.320 153.880 4.229 -17.612 86.805 326.599 8.580 296.006 5.327 -61.214 167.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1454.300S Mon Nov 6 23:43:40 2017 -100.70064 -18.86404 -18.80299 -18.74422 -14.09830 -14.03668 -10.06409 -10.04335 -9.97148 -9.96820 -9.94035 -9.93457 -9.92071 -9.91652 -9.91495 -9.90745 -9.17968 -7.00538 -6.99171 -6.99144 -1.05655 -0.99606 -0.96324 -0.85717 -0.83921 -0.80275 -0.75577 -0.71701 -0.69867 -0.67092 -0.64764 -0.58751 -0.58367 -0.54998 -0.53807 -0.49910 -0.47353 -0.46315 -0.45031 -0.44434 -0.43086 -0.42064 -0.41476 -0.40140 -0.39799 -0.39292 -0.38537 -0.37532 -0.36633 -0.36237 -0.35122 -0.34812 -0.33558 -0.32149 -0.30891 -0.29848 -0.27201 -0.26769 -0.26219 -0.23022 -0.22407 -0.22386 -0.19953 -0.08408 -0.05023 -0.04400 -0.03223 -0.01561 0.00578 0.04571 0.07297 0.08425 0.09078 0.09896 0.10618 0.11892 0.12261 0.13203 0.13798 0.13912 0.14698 0.15223 0.16107 0.16993 0.17192 0.18935 0.19703 0.20603 0.21973 0.23322 0.23530 0.25059 0.25594 0.26920 0.27519 0.27691 0.28860 0.29912 0.30400 0.31609 0.32182 0.33633 0.33981 0.35134 0.35981 0.36756 0.37097 0.38281 0.38854 0.39209 0.40433 0.41120 0.41709 0.43417 0.44860 0.46770 0.47683 0.48892 0.49338 0.50779 0.52658 0.55924 0.58427 0.59256 0.59871 0.60700 0.60858 0.62453 0.63054 0.63361 0.67145 0.69487 0.70728 0.73375 0.75126 0.76850 0.78194 0.79115 0.80180 0.81867 0.83148 0.86367 0.87567 0.89811 0.90487 0.91730 0.93032 0.94996 0.96821 0.98102 0.99330 1.02509 1.04742 1.05966 1.07126 1.07737 1.09880 1.10780 1.13742 1.17362 1.18454 1.21462 1.29902 1.34069 1.35953 1.43435 1.48662 1.62866 1.67066 1.69295 5.87725 5.91065 5.91320 8.81177 22.27016 22.33566 22.38075 22.52568 22.53970 22.55693 22.57598 22.63507 22.68205 22.76792 31.45935 31.49175 41.45664 41.48968 41.54380 217.71352 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 Cl O O O N N C C C C C C C C C C H H H H H H H H H H H -0.076320 -0.260770 -0.289758 -0.151937 -0.220967 -0.405402 0.477824 -0.357062 -0.362855 0.312151 -0.054254 -0.188597 -0.266246 -0.604404 0.275339 -0.746561 0.274703 0.309578 0.232287 0.257195 0.327321 0.228757 0.278385 0.228722 0.268717 0.255414 0.258741 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 Cl O O O N N C C C C C C C C C C -0.076320 -0.260770 -0.289758 -0.151937 -0.220967 -0.078081 0.477824 -0.082359 -0.053278 0.312151 -0.054254 0.043690 -0.009051 0.131460 0.275339 0.036312 0.00000 -1.22315151e+00 1.45444888e+00 -6.17625432e-01 2.00304216e+02 1.31972430e+00 1.53880286e+02 4.22916855e+00 -1.76121401e+01 8.68054893e+01 -8.3834 -0.0014 -0.0012 -0.0005 1.2800 6.7363 25.6545 41.4850 47.1110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6228 41.4813 47.0867 58.8631 68.4843 73.3653 103.8719 118.9456 160.6924 174.6802 193.1867 200.1800 286.6611 302.4360 321.6282 358.7401 380.1261 385.6203 421.5698 437.4086 516.9265 553.6448 557.9961 585.0278 627.7877 671.7752 678.6318 683.8046 692.3694 722.1750 782.5297 794.2872 866.5418 901.7558 934.8181 962.7239 976.9130 981.7029 990.5642 1034.7971 1074.3768 1096.8889 1116.7120 1126.1921 1131.2649 1143.5108 1179.6856 1213.8463 1286.1209 1303.2567 1375.4448 1384.2210 1426.2179 1432.5784 1450.9792 1452.8100 1459.7097 1462.6468 1487.4634 1514.6629 1568.2243 1605.6467 1634.4403 1730.0634 2980.5373 3007.0091 3059.0341 3100.4462 3114.7766 3137.9415 3147.2655 3180.0264 3191.2795 3208.7968 3575.2534 6.2686 4.8637 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