Gaussian 09 GINC-KIMIK2073 CBGUSER 000225833 EM64L-G09RevD.01 9-Dec-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 185.56609999999995 0 1 AuxInfo=1/0/N:6,7,13,12,11,10,4,9,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s1s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5186.inp" -scrdir="/scratch/" chk=000225833.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 000225833 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 4 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 9 5 5 8 21 5 6 7 14 15 16 17 18 19 20 9 10 11 12 22 13 23 13 24 25 1.7279 1.2127 1.4186 1.4246 1.0247 1.5377 1.5279 1.5293 1.1189 1.0965 1.0954 1.101 1.0969 1.096 1.0994 1.4138 1.4096 1.3953 1.3937 1.0977 1.396 1.091 1.3999 1.091 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 5 5 5 6 6 7 2 2 3 4 4 4 15 15 16 4 4 4 18 18 19 3 3 9 1 1 8 8 8 12 9 9 13 10 10 13 11 11 12 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 21 21 6 7 14 7 14 14 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 9 10 10 8 11 11 12 22 22 13 23 23 13 24 24 12 25 25 126.0154 117.7266 116.2445 108.6171 107.8852 110.6716 112.1173 108.4574 109.1025 122.272 124.4507 113.2745 111.717 111.4097 111.2486 107.8267 106.8411 107.5685 111.0399 112.1167 111.4909 107.5347 106.9624 107.4434 119.6691 122.3457 117.9849 120.5966 117.798 121.6054 120.2993 119.8219 119.8788 119.5213 119.9583 120.5204 120.9166 119.3078 119.7757 119.6725 120.0579 120.2695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 21 21 5 5 21 21 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 3 3 10 10 3 3 9 9 1 1 8 8 8 8 22 22 9 9 23 23 10 10 24 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 4 2 4 9 10 9 10 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 11 1 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -0.2225 179.2067 -178.8335 0.5957 -178.4574 1.7442 0.1717 -179.6266 -36.2873 144.2979 85.4602 -93.9546 -155.2455 25.3398 -65.4177 173.9105 53.8884 175.4573 54.7856 -65.2365 54.9229 -65.7489 174.229 -179.0742 60.6097 -59.905 -59.5199 -179.8359 59.6494 60.6399 -59.6761 179.8092 0.264 -179.745 -179.9289 0.0621 179.7623 -0.2917 -0.0393 179.9067 179.9487 -0.0394 -0.0425 179.9693 -0.0022 179.9992 -179.9481 0.0532 -0.0007 -179.9939 179.9874 -0.0058 0.0229 -179.984 -179.9785 0.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5196 LenP2D= 17383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.33D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00339 0.00392 0.01359 0.01405 0.01428 0.01815 0.01961 0.02032 0.02065 0.02107 0.02114 0.02130 0.02141 0.02147 0.03553 0.04302 0.04630 0.05351 0.05523 0.05534 0.05696 0.05714 0.14264 0.15384 0.15923 0.16000 0.16000 0.16001 0.16005 0.16007 0.16023 0.16049 0.16086 0.16214 0.17321 0.18478 0.21970 0.22749 0.22818 0.24757 0.25085 0.25663 0.27133 0.28282 0.29094 0.29866 0.31707 0.33561 0.33748 0.33854 0.34044 0.34101 0.34145 0.34233 0.34702 0.34708 0.35066 0.37760 0.41306 0.42128 0.42783 0.43599 0.44317 0.45884 0.46090 0.47615 0.53357 0.83808 RFO step: Lambda=-3.42656794D-08. 1 2 3 0.00147231 0.00000114 0.00000000 0.00000059 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.48044 2.39367 2.64342 2.67591 1.93710 2.90898 2.92970 2.93008 2.09672 2.08837 2.08800 2.08611 2.08805 2.08845 2.08613 2.68854 2.69056 2.65024 2.66453 2.06274 2.67263 2.06685 2.67068 2.06944 2.06820 2.24451 2.03471 2.00397 1.90603 1.90596 1.91599 1.93735 1.89936 1.89911 2.15881 2.12527 1.99910 1.95004 1.92340 1.91503 1.89015 1.88803 1.89600 1.92371 1.94991 1.91524 1.88973 1.89627 1.88778 2.07852 2.15649 2.04818 2.07412 2.06501 2.14405 2.09862 2.06059 2.12398 2.07566 2.09364 2.11388 2.11468 2.07553 2.09298 2.08519 2.08861 2.10939 0.00094 -3.14044 -3.14083 0.00098 3.14149 0.00064 0.00006 -3.14078 -1.05916 2.08222 1.06227 -2.07953 -3.14021 0.00117 -1.08201 3.09894 1.01193 3.09886 0.99663 -1.09039 1.00932 -1.09291 3.10326 -3.09776 1.08359 -1.01010 -0.99541 -3.09724 1.09226 1.09428 -1.00755 -3.10124 0.00090 -3.14067 -3.14139 0.00023 3.14086 -0.00030 0.00000 -3.14116 3.14132 -0.00033 -0.00030 3.14124 -0.00014 -3.14159 3.14100 -0.00045 0.00015 3.14156 -3.14139 0.00002 0.00006 -3.14134 3.14152 0.00011 -0.00002 0.00006 -0.00006 -0.00003 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00011 0.00010 -0.00006 -0.00002 0.00000 0.00004 0.00012 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00005 0.00004 -0.00010 0.00014 -0.00005 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00008 -0.00002 0.00002 0.00006 0.00001 -0.00001 0.00000 -0.00006 0.00001 0.00007 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00006 0.00022 0.00009 0.00025 0.00002 -0.00012 0.00000 -0.00015 -0.00160 -0.00176 -0.00159 -0.00175 -0.00148 -0.00164 0.00042 0.00043 0.00049 0.00032 0.00033 0.00039 0.00029 0.00030 0.00036 0.00044 0.00044 0.00049 0.00040 0.00040 0.00044 0.00039 0.00039 0.00044 -0.00009 -0.00013 0.00004 0.00000 0.00015 0.00015 0.00001 0.00000 -0.00005 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00012 0.00002 -0.00009 -0.00003 0.00003 -0.00011 0.00002 -0.00014 0.00004 -0.00003 -0.00006 0.00000 -0.00002 -0.00003 0.00000 -0.00007 0.00001 -0.00006 -0.00003 0.00002 0.00002 -0.00002 -0.00005 -0.00001 -0.00001 -0.00005 0.00008 -0.00003 -0.00001 0.00007 -0.00011 0.00007 -0.00005 0.00004 -0.00006 0.00008 -0.00002 0.00000 0.00007 -0.00004 0.00003 -0.00013 0.00007 -0.00002 0.00009 0.00004 0.00003 -0.00016 0.00000 0.00005 -0.00001 -0.00004 -0.00005 -0.00002 0.00008 0.00001 -0.00005 0.00004 -0.00006 0.00008 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00002 0.00041 0.00072 0.00020 0.00052 0.00025 0.00004 0.00045 0.00025 -0.00038 -0.00069 -0.00025 -0.00056 -0.00024 -0.00055 0.00032 0.00023 0.00013 0.00020 0.00011 0.00001 0.00014 0.00006 -0.00005 0.00019 0.00010 0.00001 0.00027 0.00018 0.00009 0.00027 0.00018 0.00009 -0.00004 -0.00010 0.00016 0.00010 0.00010 0.00013 -0.00010 -0.00007 -0.00004 -0.00008 0.00002 -0.00003 -0.00001 0.00005 -0.00004 0.00002 -0.00013 0.00002 -0.00008 0.00006 0.00012 -0.00002 0.00007 -0.00008 -0.00001 0.00012 -0.00015 -0.00005 0.00003 -0.00008 0.00014 -0.00017 0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00011 0.00021 -0.00017 0.00005 -0.00007 0.00008 -0.00006 0.00008 -0.00002 0.00002 -0.00001 -0.00006 0.00005 -0.00007 0.00007 -0.00002 0.00009 -0.00002 0.00004 -0.00009 0.00000 0.00007 -0.00005 -0.00002 -0.00006 0.00002 0.00005 0.00000 -0.00008 0.00008 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00006 0.00004 0.00047 0.00095 0.00029 0.00077 0.00027 -0.00008 0.00045 0.00010 -0.00198 -0.00244 -0.00185 -0.00231 -0.00172 -0.00219 0.00074 0.00067 0.00062 0.00052 0.00044 0.00039 0.00043 0.00036 0.00031 0.00064 0.00054 0.00050 0.00067 0.00058 0.00053 0.00066 0.00057 0.00053 -0.00013 -0.00023 0.00020 0.00010 0.00025 0.00028 -0.00009 -0.00007 -0.00009 -0.00011 0.00001 -0.00001 -0.00002 0.00004 -0.00005 0.00001 -0.00013 0.00002 -0.00011 0.00004 0.00014 -0.00001 0.00007 -0.00008 3.48043 2.39378 2.64327 2.67585 1.93713 2.90890 2.92984 2.92991 2.09673 2.08836 2.08796 2.08610 2.08804 2.08843 2.08613 2.68851 2.69056 2.65019 2.66452 2.06275 2.67266 2.06685 2.67065 2.06943 2.06820 2.24447 2.03475 2.00397 1.90592 1.90617 1.91582 1.93740 1.89928 1.89919 2.15875 2.12535 1.99908 1.95005 1.92339 1.91497 1.89020 1.88796 1.89608 1.92368 1.95000 1.91522 1.88977 1.89619 1.88778 2.07859 2.15644 2.04816 2.07406 2.06502 2.14410 2.09862 2.06050 2.12406 2.07562 2.09369 2.11388 2.11466 2.07553 2.09299 2.08521 2.08854 2.10943 0.00141 -3.13950 -3.14054 0.00174 -3.14143 0.00056 0.00051 -3.14069 -1.06114 2.07978 1.06042 -2.08185 3.14125 -0.00102 -1.08127 3.09961 1.01254 3.09937 0.99707 -1.08999 1.00975 -1.09256 3.10357 -3.09713 1.08413 -1.00960 -0.99474 -3.09667 1.09279 1.09494 -1.00698 -3.10071 0.00077 -3.14090 -3.14119 0.00032 3.14111 -0.00002 -0.00009 -3.14122 3.14123 -0.00043 -0.00029 3.14123 -0.00016 -3.14155 3.14095 -0.00044 0.00002 3.14158 -3.14150 0.00006 0.00020 -3.14136 3.14159 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.005691 0.001472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.987313e-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 1 2 3 3 3 4 4 4 4 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 9 5 5 8 21 5 6 7 14 15 16 17 18 19 20 9 10 11 12 22 13 23 13 24 25 1.8418 1.2667 1.3988 1.416 1.0251 1.5394 1.5503 1.5505 1.1095 1.1051 1.1049 1.1039 1.1049 1.1052 1.1039 1.4227 1.4238 1.4024 1.41 1.0916 1.4143 1.0937 1.4133 1.0951 1.0944 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 5 5 5 6 6 7 2 2 3 4 4 4 15 15 16 4 4 4 18 18 19 3 3 9 1 1 8 8 8 12 9 9 13 10 10 13 11 11 12 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 21 21 6 7 14 7 14 14 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 9 10 10 8 11 11 12 22 22 13 23 23 13 24 24 12 25 25 128.6008 116.5804 114.8188 109.2073 109.2036 109.7781 111.0018 108.8252 108.8109 123.691 121.7692 114.5398 111.7288 110.2027 109.7232 108.2974 108.1763 108.6331 110.2202 111.7216 109.7352 108.2737 108.6484 108.162 119.0906 123.5576 117.3518 118.8385 118.3162 122.8452 120.2419 118.0628 121.6953 118.9264 119.957 121.1166 121.162 118.9194 119.9186 119.4727 119.6683 120.859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 21 21 5 5 21 21 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 3 3 10 10 3 3 9 9 1 1 8 8 8 8 22 22 9 9 23 23 10 10 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 4 2 4 9 10 9 10 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 11 1 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 0.0538 -179.9341 -179.956 0.0561 -180.0061 0.0367 0.0035 -179.9537 -60.6856 119.3025 60.8635 -119.1484 180.0791 0.0672 -61.9948 177.5562 57.9791 177.5514 57.1024 -62.4746 57.8296 -62.6194 177.8036 -177.4887 62.0851 -57.8743 -57.0327 -177.4589 62.5817 62.6976 -57.7286 -177.688 0.0516 -179.9469 -179.9886 0.0129 179.9578 -0.0172 -0.0001 -179.9751 179.9842 -0.0187 -0.0173 179.9798 -0.008 -180.0 179.9661 -0.0259 0.0087 179.9982 -179.9884 0.0011 0.0037 -179.9857 179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.56609999999995 AuxInfo=1/0/N:6,7,13,12,11,10,4,9,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s1s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.268438 0.000000 3.008762 2.306547 0.000000 5.047426 2.438184 2.470007 0.000000 4.409007 1.212660 1.418633 1.537691 0.000000 6.370051 2.848559 3.680614 1.527891 2.489782 0.000000 5.569848 3.184609 3.266815 1.529265 2.479416 2.536245 0.000000 2.733324 2.906541 1.424557 3.844449 2.533477 4.934273 4.546729 0.000000 1.727863 4.308786 2.453976 4.901343 3.794315 6.101146 5.521251 1.413788 0.000000 4.024255 2.784083 2.482978 4.529102 3.013429 5.355739 5.215024 1.409627 2.419948 0.000000 2.679763 5.276705 3.742952 6.212625 4.981919 7.346081 6.809110 2.452215 1.395321 2.807048 0.000000 4.503930 4.116392 3.749388 5.915014 4.405856 6.732729 6.555468 2.431385 2.776525 1.393663 2.417282 0.000000 3.983901 5.198994 4.248254 6.641699 5.228892 7.618770 7.255852 2.824129 2.411492 2.430370 1.395987 1.399874 0.000000 4.573977 3.294642 2.558208 1.118910 2.197996 2.160766 2.170383 3.967437 4.772597 4.912093 6.144773 6.245385 6.776356 0.000000 6.378097 3.099188 3.812938 2.185540 2.793643 1.096500 3.495598 4.953971 6.077805 5.341624 7.272281 6.662273 7.525600 2.481098 0.000000 7.060887 3.893703 4.562771 2.180908 3.459629 1.095437 2.765612 5.891542 6.983654 6.403782 8.278060 7.788676 8.632067 2.546557 1.771364 0.000000 6.969029 2.580959 4.071591 2.183124 2.694391 1.101019 2.847050 5.169530 6.463453 5.319542 7.614236 6.663970 7.701048 3.090374 1.764678 1.772099 0.000000 6.291339 4.168571 4.210581 2.178580 3.452948 2.796984 1.096869 5.548308 6.445801 6.281347 7.771581 7.628721 8.292992 2.518953 3.786207 2.577549 3.223846 0.000000 4.932453 3.568908 3.078136 2.191358 2.746309 3.499310 1.096036 4.237883 5.016232 5.049020 6.284348 6.302245 6.842021 2.528261 4.349797 3.785889 3.846875 1.768849 0.000000 6.262083 3.018481 3.739218 2.186152 2.732622 2.805930 1.099415 4.851050 5.958493 5.245459 7.144213 6.553935 7.402041 3.099890 3.832740 3.103375 2.674327 1.765069 1.769869 0.000000 2.497074 3.193733 1.024715 2.553547 2.101246 3.902077 3.258611 2.090557 2.596000 3.373243 3.987982 4.521303 4.773998 2.226261 4.049671 4.611408 4.509423 4.036709 2.917593 3.981825 0.000000 4.906619 2.055738 2.729267 4.223318 2.698622 4.816543 4.909648 2.175052 3.420827 1.097657 3.904649 2.161319 3.421749 4.817850 4.838079 5.888594 4.590670 5.974694 4.941376 4.764708 3.739295 0.000000 2.807184 6.314455 4.611313 7.056865 5.927783 8.243900 7.614432 3.436212 2.158133 3.898008 1.090989 3.410949 2.164703 6.871516 8.156402 9.130904 8.584625 8.525433 7.007309 8.022477 4.674689 4.995626 0.000000 5.594842 4.529688 4.629163 6.595740 5.058928 7.260906 7.217212 3.415488 3.867483 2.149648 3.405320 1.090959 2.160249 7.042038 7.177686 8.339087 7.046133 8.303236 7.045954 7.077199 5.480907 2.474504 4.312785 0.000000 4.836987 6.198079 5.336139 7.723901 6.296321 8.675313 8.319434 3.912012 3.399405 3.414330 2.157230 2.162978 1.087895 7.861513 8.557529 9.699551 8.722340 9.362671 7.885806 8.430183 5.844187 4.315740 2.494941 2.490035 0.000000 1.1727829 0.4122087 0.3231557 -9.96369 -9.92215 -9.91642 -9.90769 -9.90651 -9.90252 -9.89268 -9.88348 -9.20274 -7.02774 -7.01457 -7.01440 -0.98838 -0.87484 -0.82642 -0.77323 -0.73850 -0.68696 -0.67046 -0.62632 -0.59867 -0.56524 -0.54326 -0.51536 -0.49164 -0.45689 -0.44703 -0.41906 -0.41019 -0.40473 -0.39519 -0.39059 -0.37390 -0.36859 -0.34909 -0.33730 -0.33566 -0.32416 -0.31897 -0.30939 -0.30349 -0.30093 -0.28731 -0.28081 -0.22621 -0.21409 -0.20137 -0.05231 -0.04188 -0.00422 0.01069 0.05852 0.09622 0.10441 0.11046 0.11448 0.12552 0.13114 0.13544 0.14356 0.14842 0.15780 0.17159 0.17329 0.18808 0.19010 0.19701 0.20903 0.21749 0.22178 0.24852 0.25504 0.26369 0.26504 0.27431 0.28772 0.29656 0.30655 0.31414 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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 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 -100.72150 -18.74834 -14.04257 -10.00946 -9.96478 -9.96369 -9.92215 -9.91642 -9.90769 -9.90651 -9.90252 -9.89268 -9.88348 -9.20274 -7.02774 -7.01457 -7.01440 -0.98838 -0.87484 -0.82642 -0.77323 -0.73850 -0.68696 -0.67046 -0.62632 -0.59867 -0.56524 -0.54326 -0.51536 -0.49164 -0.45689 -0.44703 -0.41906 -0.41019 -0.40473 -0.39519 -0.39059 -0.37390 -0.36859 -0.34909 -0.33730 -0.33566 -0.32416 -0.31897 -0.30939 -0.30349 -0.30093 -0.28731 -0.28081 -0.22621 -0.21409 -0.20137 -0.05231 -0.04188 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22405 0.97439 1.00968 1.08527 0.93016 1.80243 1.78425 1.80241 0.22693 0.22822 0.22759 0.92348 0.69463 0.91675 0.93293 0.55278 0.96236 1.13241 0.85926 0.96985 0.83517 1.32472 1.07500 1.02417 0.43323 0.19025 0.36752 1.15916 0.83109 0.82235 0.75825 0.95782 0.99593 1.15822 0.12543 0.18003 0.49154 1.17429 0.81411 0.72456 0.58614 0.86329 0.89166 0.87971 0.08479 0.13151 0.06474 1.17454 0.81397 0.79115 0.25893 0.89193 0.86697 0.73051 0.06061 0.03789 0.14755 1.17421 0.81433 0.72546 0.68910 0.89163 0.91638 0.91524 0.17912 0.18772 0.21179 1.17422 0.81431 0.72721 0.68047 0.92098 0.93201 0.86780 0.22061 0.23268 0.12300 1.17435 0.81403 0.76431 0.25658 0.82340 0.93862 0.82543 -0.13661 -0.24199 0.18414 1.17430 0.81389 0.73983 0.69940 0.95978 0.77714 0.87789 0.15498 -0.04729 0.27001 1.17433 0.81406 0.75288 0.54109 0.95964 0.91258 0.76575 0.06247 0.09771 0.23129 1.17436 0.81407 0.75428 0.49778 0.91221 0.93977 0.77872 0.03811 0.08036 0.22608 1.17438 0.81410 0.75480 0.52631 0.92140 0.94340 0.75794 -0.03182 0.13736 0.24280 1.17437 0.81416 0.75466 0.51306 0.94524 0.91050 0.77149 0.13860 -0.02194 0.24075 0.51243 0.27270 0.51391 0.26197 0.51429 0.26870 0.50784 0.24461 0.51339 0.25941 0.51472 0.26460 0.51036 0.24976 0.49014 0.20390 0.50099 0.18664 0.51396 0.23385 0.51748 0.24875 0.51839 0.24526 -0.2671 -1.7163 0.1257 1.7415 -72.8752 -84.8555 -86.6985 7.6851 -0.7820 -0.2872 8.6012 -3.3791 -5.2221 7.6851 -0.7820 -0.2872 13.6095 61.5062 -4.3594 7.4644 13.2702 -3.3064 -11.7908 17.9592 -2.7603 -1.8622 -3002.8229 -1015.5568 -237.5049 82.4318 -18.0687 94.9523 14.1399 -18.3351 23.4276 -702.7169 -611.6388 -219.2381 1.2374 -11.9625 9.9076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:6,7,13,12,11,10,4,9,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s1s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.353913 0.000000 3.023012 2.350951 0.000000 4.963178 2.455060 2.472862 0.000000 4.381548 1.266675 1.398836 1.539365 0.000000 5.978531 3.022845 3.536243 1.550331 2.518619 0.000000 5.975275 3.024300 3.535116 1.550532 2.518724 2.555529 0.000000 2.818515 2.985390 1.416029 3.849769 2.536430 4.806416 4.806017 0.000000 1.841772 4.391874 2.447085 4.885207 3.787103 5.872984 5.871817 1.422715 0.000000 4.132233 2.911768 2.502240 4.592853 3.077194 5.391362 5.392692 1.423782 2.431593 0.000000 2.794530 5.400904 3.752697 6.222048 5.008003 7.163213 7.162870 2.480997 1.402447 2.838838 0.000000 4.629699 4.268801 3.775987 5.989103 4.483444 6.768511 6.770132 2.457130 2.787979 1.410009 2.442206 0.000000 4.115546 5.349490 4.273294 6.692795 5.290428 7.552973 7.553813 2.858479 2.426078 2.459213 1.414297 1.413262 0.000000 4.342550 3.341223 2.506209 1.109534 2.180961 2.178236 2.178225 3.911493 4.663914 4.936305 6.058654 6.266838 6.751603 0.000000 5.669381 3.367537 3.507487 2.212100 2.801113 1.105118 3.527696 4.653561 5.600930 5.286527 6.846920 6.586777 7.277826 2.525761 0.000000 6.644852 4.038417 4.439881 2.192604 3.485100 1.104920 2.779982 5.777094 6.761051 6.447444 8.094476 7.831147 8.569542 2.533828 1.791324 0.000000 6.699497 2.745817 3.976352 2.185704 2.737268 1.103920 2.815714 5.101309 6.320488 5.401498 7.522579 6.761533 7.714299 3.092937 1.789145 1.794134 0.000000 6.642830 4.039297 4.439474 2.193024 3.485337 2.779769 1.104946 5.777205 6.760676 6.448754 8.094765 7.832772 8.570691 2.534588 3.793662 2.546177 3.146548 0.000000 5.663171 3.370874 3.505820 2.212218 2.801871 3.527608 1.105158 4.653359 5.599062 5.289752 6.846671 6.590544 7.279995 2.524998 4.391654 3.793269 3.838544 1.791110 0.000000 6.695649 2.746686 3.974466 2.186045 2.736708 2.816835 1.103932 5.099826 6.318276 5.401649 7.521029 6.761907 7.713842 3.093043 3.839118 3.148677 2.626755 1.794338 1.789026 0.000000 2.438049 3.230764 1.025070 2.543245 2.071406 3.653432 3.650991 2.067478 2.557223 3.378698 3.958192 4.524607 4.766324 2.117707 3.566990 4.383076 4.336869 4.381778 3.562501 4.334077 0.000000 4.981741 2.177054 2.728663 4.294440 2.765533 4.962083 4.964521 2.163538 3.416444 1.091554 3.930263 2.190184 3.455673 4.870406 4.978226 6.035502 4.771717 6.037493 4.983515 4.773163 3.733706 0.000000 2.901539 6.431057 4.613758 7.043769 5.939079 7.998693 7.997977 3.462902 2.166798 3.932412 1.093732 3.442324 2.189810 6.748927 7.634140 8.876865 8.442433 8.876915 7.633067 8.440540 4.632583 5.023729 0.000000 5.724796 4.689965 4.660742 6.690693 5.153635 7.377500 7.379936 3.442043 3.883061 2.163506 3.435837 1.095101 2.177248 7.095330 7.230632 8.462661 7.221198 8.464873 7.235980 7.222448 5.492070 2.513256 4.352478 0.000000 4.969453 6.363728 5.367586 7.784462 6.369614 8.624081 8.625231 3.952923 3.418411 3.452329 2.174942 2.186743 1.094445 7.842390 8.323662 9.649098 8.755960 9.650527 8.326413 8.755782 5.839629 4.365443 2.521287 2.520854 0.000000 1.1190384 0.4038239 0.3174872 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5181 LenP2D= 17254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.02D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -977.206571304606 -977.152324611039 0.054246693567 -977.437865986411 -0.285541375372 -977.436082440752 0.001783545659 -977.518744110912 -0.082661670160 -977.542858994638 -0.024114883726 -977.543684501241 -0.000825506603 -977.543772111614 -0.000087610373 -977.543777395588 -0.000005283973 -977.543868444136 -0.000091048548 -977.543868124057 0.000000320079 -977.543868731494 -0.000000607437 -977.543868794080 -0.000000062586 -977.543868828678 -0.000000034598 -977.543868830781 -0.000000002104 -977.543868830835 -0.000000000054 -977.543868830824 0.000000000011 -977.543868831 17 9.742525535743e+02 -4.011645895837e+03 1.203083320051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05081838e-01 -6.75251236e-01 4.94559831e-02 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 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012113481 -0.046883937 0.005509369 -0.005921254 0.071220529 -0.010792046 0.000586400 0.003671055 -0.001267931 0.003604277 -0.001786994 0.007273912 0.011245868 -0.075523241 0.014371398 -0.005806916 0.005675407 0.002161138 -0.005182686 -0.002586386 -0.008748135 -0.014275060 -0.005008144 0.000210248 0.007002005 0.031266059 -0.003609893 -0.009370135 0.014253356 -0.001270240 0.006063024 -0.004320646 0.000401043 0.005281783 0.008080841 -0.000926771 0.009705893 0.005712249 -0.000856524 0.001713966 0.005092986 -0.003923699 0.002014377 0.000300138 0.005361584 -0.005104349 -0.004326149 -0.000249731 0.001387845 0.001169855 -0.002413170 -0.004713673 -0.003227879 0.001252637 0.004471410 -0.003602283 -0.002853576 0.000371964 0.004339362 -0.000503397 -0.000041312 0.001087569 0.000600533 0.003146604 -0.005851081 0.000540665 0.001002780 -0.002247293 0.000229276 0.000193920 0.002803991 -0.000310782 0.004736752 0.000690637 -0.000185910 0.075523241 0.014627852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.555511323278 -977.555789638022 -0.000278314744 -977.555787947450 0.000001690573 -977.555790256267 -0.000002308817 -977.555908967153 -0.000118710887 -977.555909191724 -0.000000224571 -977.555909135266 0.000000056458 -977.555909236188 -0.000000100922 -977.555909257456 -0.000000021268 -977.555909257553 -0.000000000096 -977.555909257612 -0.000000000060 -977.555909257610 0.000000000003 -977.555909258 12 9.736218057834e+02 -3.988057726025e+03 1.191637319087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 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 -100.720800 -18.744264 -14.051789 -10.010517 -9.976403 -9.974350 -9.927383 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0.87356 0.44623 2.24897 -1.59210 -1.77911 -0.07588 0.00000 0.06574 0.00851 -0.11065 -0.05565 0.00511 -0.11505 -0.08907 -0.01578 0.00005 0.05030 -0.02682 -0.03040 -0.04805 -0.04369 0.00488 -0.02532 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97474 1.01003 1.08605 0.93641 1.80156 1.78450 1.80143 0.22732 0.22886 0.22795 0.90839 0.68933 0.90086 0.94161 0.63019 0.95966 1.13251 0.85918 0.97255 0.85929 1.32025 1.03571 1.02542 0.44980 0.22408 0.37540 1.15915 0.83109 0.82525 0.74242 0.96379 1.01428 1.14243 0.11529 0.19767 0.45906 1.17433 0.81411 0.72455 0.59826 0.85898 0.88869 0.87144 0.08561 0.13910 0.06402 1.17459 0.81401 0.79074 0.27225 0.88257 0.85195 0.73004 0.07456 0.04207 0.14734 1.17426 0.81435 0.72624 0.69190 0.89246 0.92206 0.88789 0.18981 0.20583 0.17556 1.17426 0.81435 0.72623 0.69194 0.90091 0.93697 0.86441 0.20100 0.23389 0.13638 1.17436 0.81407 0.76486 0.27351 0.82406 0.92580 0.83063 -0.13722 -0.22193 0.15534 1.17446 0.81388 0.73791 0.74105 0.94546 0.73477 0.86024 0.12111 -0.01509 0.24676 1.17436 0.81408 0.75419 0.54762 0.95190 0.89522 0.77484 0.07374 0.11122 0.22684 1.17438 0.81410 0.75533 0.51430 0.90827 0.92346 0.78537 0.04121 0.08383 0.22131 1.17441 0.81413 0.75559 0.53296 0.91175 0.92875 0.76509 -0.03077 0.13809 0.23354 1.17440 0.81419 0.75470 0.52730 0.94082 0.89004 0.77737 0.13600 0.00145 0.22530 0.51813 0.27557 0.51097 0.27030 0.51048 0.27286 0.50719 0.24778 0.51047 0.27284 0.51096 0.27036 0.50720 0.24775 0.48791 0.20259 0.50326 0.18146 0.51134 0.23350 0.51473 0.25215 0.51454 0.24966 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 Cl O N C C C C C C C C C C H H H H H H H H H H H H -0.076724 -0.254195 -0.450434 -0.219077 0.219885 -0.680349 -0.680359 0.596510 -0.360548 -0.324005 -0.221578 -0.223543 -0.241573 0.206295 0.218730 0.216654 0.245028 0.216696 0.218682 0.245058 0.309494 0.315284 0.255151 0.233119 0.235800 0.00000 1.31172542e-01 -6.07903025e-01 1.83478739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3334 -1.5451 0.4664 1.6481 -71.9920 -85.9196 -87.3817 8.7019 -1.5720 0.1477 9.7724 -4.1551 -5.6173 8.7019 -1.5720 0.1477 22.6335 61.1722 -15.9441 8.5907 13.1997 -1.0586 -8.7585 16.9157 -7.3418 -5.7094 -3012.2744 -981.6712 -338.1656 57.9688 -83.0291 62.5195 95.7211 -97.5482 111.6371 -703.3973 -638.7272 -228.0907 24.0904 -46.6778 3.2081 0 -977.5559093 8.037E-9 2.178E-5 7.2655378,-3.0892236,-4.1763142,6.469655,-1.1687204,0.109797 C01 [X(C10H12Cl1N1O1)] 0.1311725 -0.607903 0.1834787 @ 0.000002642 0.000018868 -0.000000412 0.000025318 0.000058930 -0.000017030 -0.000035224 0.000049670 -0.000027273 -0.000010197 0.000025363 -0.000040085 0.000014310 -0.000096947 0.000012666 -0.000031133 -0.000019634 0.000014467 0.000042581 -0.000025763 0.000021737 -0.000027862 -0.000030900 0.000040750 0.000019101 0.000027149 -0.000006164 0.000017214 0.000006825 -0.000007412 -0.000012456 -0.000038254 0.000007030 0.000006342 -0.000012675 -0.000007763 -0.000019022 0.000026999 0.000002589 0.000013755 -0.000001914 0.000007234 -0.000001550 0.000015625 -0.000006849 0.000014058 0.000007019 -0.000001265 0.000011274 0.000004187 0.000000165 -0.000003525 0.000009114 0.000001969 -0.000005350 0.000000073 -0.000000232 -0.000009865 -0.000002879 -0.000003657 0.000001813 -0.000013952 0.000007682 -0.000012358 -0.000004197 -0.000001197 0.000000439 0.000007878 0.000003782 -0.000001596 -0.000003577 -0.000001968 0.000001291 -0.000007010 0.000001237 185.56609999999995 AuxInfo=1/0/N:6,7,13,12,11,10,4,9,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s1s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000225833 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.56609999999995 0 1 AuxInfo=1/0/N:6,7,13,12,11,10,4,9,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s1s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5793.inp" -scrdir="/scratch/" chk=000225833-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225833 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000220 0.000058 0.009320 0.002962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.376579e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 845.2426477985 162 372 162 52 52 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 25 25 25 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 0 185.56609999999995 AuxInfo=1/0/N:6,7,13,12,11,10,4,9,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s1s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.353913 0.000000 3.023012 2.350951 0.000000 4.963178 2.455061 2.472862 0.000000 4.381549 1.266674 1.398837 1.539365 0.000000 5.978532 3.022845 3.536244 1.550331 2.518620 0.000000 5.975275 3.024301 3.535116 1.550532 2.518725 2.555530 0.000000 2.818515 2.985391 1.416029 3.849770 2.536430 4.806417 4.806018 0.000000 1.841772 4.391874 2.447085 4.885207 3.787103 5.872985 5.871817 1.422715 0.000000 4.132233 2.911769 2.502241 4.592853 3.077194 5.391363 5.392693 1.423782 2.431593 0.000000 2.794530 5.400904 3.752696 6.222048 5.008002 7.163213 7.162869 2.480996 1.402447 2.838837 0.000000 4.629700 4.268801 3.775987 5.989103 4.483443 6.768511 6.770132 2.457130 2.787979 1.410008 2.442206 0.000000 4.115547 5.349491 4.273294 6.692795 5.290428 7.552974 7.553813 2.858479 2.426078 2.459213 1.414297 1.413262 0.000000 4.342550 3.341223 2.506209 1.109534 2.180962 2.178236 2.178225 3.911493 4.663914 4.936305 6.058654 6.266838 6.751604 0.000000 5.669381 3.367537 3.507487 2.212099 2.801114 1.105118 3.527696 4.653561 5.600930 5.286527 6.846919 6.586777 7.277827 2.525761 0.000000 6.644852 4.038416 4.439881 2.192603 3.485100 1.104920 2.779981 5.777094 6.761051 6.447444 8.094475 7.831147 8.569542 2.533827 1.791324 0.000000 6.699497 2.745817 3.976352 2.185704 2.737268 1.103919 2.815713 5.101310 6.320489 5.401499 7.522579 6.761533 7.714300 3.092936 1.789146 1.794134 0.000000 6.642830 4.039297 4.439474 2.193024 3.485338 2.779769 1.104946 5.777206 6.760676 6.448755 8.094765 7.832772 8.570691 2.534588 3.793662 2.546177 3.146547 0.000000 5.663172 3.370875 3.505820 2.212219 2.801871 3.527609 1.105158 4.653359 5.599063 5.289753 6.846671 6.590544 7.279996 2.524999 4.391654 3.793269 3.838544 1.791110 0.000000 6.695650 2.746686 3.974467 2.186046 2.736708 2.816835 1.103933 5.099827 6.318276 5.401650 7.521029 6.761907 7.713842 3.093043 3.839118 3.148677 2.626755 1.794338 1.789027 0.000000 2.438049 3.230764 1.025070 2.543246 2.071407 3.653433 3.650991 2.067478 2.557223 3.378699 3.958192 4.524607 4.766324 2.117708 3.566990 4.383076 4.336869 4.381779 3.562502 4.334078 0.000000 4.981741 2.177054 2.728663 4.294441 2.765532 4.962083 4.964521 2.163538 3.416443 1.091553 3.930262 2.190183 3.455673 4.870406 4.978226 6.035502 4.771717 6.037493 4.983515 4.773163 3.733706 0.000000 2.901539 6.431057 4.613758 7.043769 5.939080 7.998694 7.997978 3.462902 2.166799 3.932413 1.093733 3.442324 2.189810 6.748928 7.634140 8.876866 8.442434 8.876916 7.633068 8.440541 4.632583 5.023729 0.000000 5.724797 4.689965 4.660742 6.690693 5.153635 7.377500 7.379937 3.442043 3.883062 2.163506 3.435837 1.095101 2.177249 7.095330 7.230632 8.462662 7.221198 8.464874 7.235980 7.222448 5.492070 2.513256 4.352479 0.000000 4.969453 6.363728 5.367586 7.784462 6.369614 8.624081 8.625231 3.952922 3.418410 3.452328 2.174942 2.186743 1.094444 7.842390 8.323662 9.649097 8.755960 9.650527 8.326413 8.755782 5.839629 4.365442 2.521287 2.520854 0.000000 C10H12ClNO 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 0 185.56609999999995 AuxInfo=1/0/N:6,7,13,12,11,10,4,9,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s1s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1190382 0.4038238 0.3174871 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= 5671 NPrTT= 28274 LenC2= 5181 LenP2D= 17254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.02D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -977.233485774319 -976.463912469108 0.769573305211 -977.155689549714 -0.691777080606 -977.532206407945 -0.376516858231 -977.541017141685 -0.008810733740 -977.554681838668 -0.013664696983 -977.555635745644 -0.000953906977 -977.555840292174 -0.000204546530 -977.555886770140 -0.000046477966 -977.555902643400 -0.000015873259 -977.555908150330 -0.000005506931 -977.555890964369 0.000017185961 -977.555890852845 0.000000111524 -977.555891093702 -0.000000240857 -977.555891185103 -0.000000091401 -977.555891235130 -0.000000050026 -977.555891235890 -0.000000000760 -977.555891235916 -0.000000000026 -977.555891235912 0.000000000004 -977.555891235932 -0.000000000020 -977.555891236 20 9.736217730044e+02 -3.988057334106e+03 1.191637022067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338973. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 3.32D+02 1.39D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 7.76D+01 2.27D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 3.92D-01 8.30D-02. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 2.92D-04 2.70D-03. 50 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 4.71D-08 2.41D-05. 8 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 6.41D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 9.78D-16 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.524 7.041 138.376 -0.024 0.016 70.109 300.529 -1.012 290.611 -0.089 0.101 101.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT932.500S Sat Dec 9 10:05:11 2017 -100.72080 -18.74428 -14.05180 -10.01052 -9.97640 -9.97435 -9.92739 -9.92466 -9.91895 -9.91744 -9.91345 -9.89080 -9.89075 -9.19975 -7.02514 -7.01207 -7.01157 -0.95836 -0.87729 -0.80938 -0.76923 -0.73333 -0.69123 -0.67680 -0.62117 -0.60533 -0.56871 -0.54500 -0.52012 -0.49395 -0.45357 -0.44797 -0.41849 -0.40504 -0.40236 -0.39452 -0.39097 -0.36796 -0.36569 -0.34483 -0.34112 -0.33172 -0.32446 -0.32211 -0.30604 -0.30183 -0.29889 -0.28894 -0.27668 -0.23292 -0.21019 -0.20756 -0.06287 -0.05063 -0.03457 -0.01081 0.05625 0.09341 0.09745 0.10587 0.11175 0.11963 0.12907 0.13187 0.13694 0.14230 0.15624 0.16598 0.17486 0.18307 0.18659 0.18864 0.20613 0.21450 0.21551 0.24112 0.25566 0.25880 0.26080 0.27426 0.28474 0.28561 0.30386 0.32104 0.32272 0.33259 0.33932 0.34190 0.34855 0.35503 0.36732 0.37478 0.37610 0.38709 0.39278 0.39774 0.41039 0.42072 0.43616 0.43879 0.44808 0.47046 0.47902 0.51492 0.52283 0.52714 0.56831 0.58878 0.60125 0.60376 0.60930 0.66455 0.67364 0.69498 0.70469 0.72973 0.75555 0.77299 0.79136 0.83604 0.87656 0.88582 0.91081 0.93557 0.94271 0.94507 0.98478 1.00441 1.02766 1.04266 1.05561 1.09721 1.09909 1.12113 1.13586 1.14423 1.16619 1.19348 1.22981 1.23533 1.32132 1.34024 1.42297 1.47812 1.74429 5.86096 5.89659 5.91616 8.83269 22.26851 22.42375 22.52509 22.56437 22.57872 22.61538 22.63320 22.65074 22.66033 22.76024 31.49184 41.56816 217.73722 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 Cl O N C C C C C C C C C C H H H H H H H H H H H H -0.076819 -0.254150 -0.450497 -0.219341 0.219967 -0.680252 -0.680298 0.596491 -0.360458 -0.323837 -0.221613 -0.223539 -0.241585 0.206332 0.218702 0.216646 0.244996 0.216694 0.218663 0.245035 0.309515 0.315247 0.255153 0.233141 0.235806 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N C C C C C C C C C C -0.076819 -0.254150 -0.140982 -0.013009 0.219967 0.000091 0.000094 0.596491 -0.360458 -0.008590 0.033540 0.009603 -0.005779 0.00000 -1.67242002e-01 6.26325744e-01 2.44908622e-03 1.80524359e+02 7.04081847e+00 1.38375832e+02 -2.36693615e-02 1.59774304e-02 7.01091249e+01 -8.0253 -7.7374 -0.0025 -0.0021 -0.0002 2.0304 21.5012 45.0100 86.0662 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 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 20.5512 44.8644 86.0585 104.1837 154.1821 194.6834 206.1138 229.9830 230.8786 260.4454 303.6519 309.9008 358.2298 409.9351 423.1651 440.7558 542.9858 585.3954 656.9654 672.8161 692.2229 718.2945 730.7890 762.5773 814.9130 868.1938 874.7702 924.0272 930.3891 951.1692 963.4686 998.5074 1006.2682 1037.8597 1095.1554 1106.6978 1124.7222 1150.5424 1171.3616 1186.4949 1244.0907 1290.0012 1298.8069 1343.2179 1372.0554 1376.4292 1395.7503 1425.2562 1454.7481 1461.0077 1472.4774 1476.9786 1491.1461 1507.8707 1576.1338 1609.7111 1626.4990 2973.7889 2984.5167 2986.7864 3079.7878 3083.8532 3092.3148 3098.0671 3142.0105 3158.4175 3175.7516 3190.7875 3489.4637 3.1835 4.2844 5.1299 4.9904 4.5631 1.0934 3.1245 3.3287 1.6092 2.6999 3.7663 4.3642 5.9284 4.1928 4.7662 3.4380 3.4731 5.6620 3.7830 4.6709 1.3154 5.9532 2.9258 1.2883 5.1748 4.0226 1.3439 1.1530 2.9455 1.3540 1.4747 1.3102 7.0410 2.0371 1.5210 2.5332 1.6560 2.3278 1.0673 2.0049 1.5800 1.3602 1.9526 1.7284 4.2544 1.1879 1.2329 2.6084 2.3783 1.0435 1.0496 1.0508 1.0598 2.3654 5.5350 6.9781 4.6539 1.0815 1.0347 1.0380 1.1008 1.0999 1.1009 1.1001 1.0866 1.0919 1.0983 1.0958 1.0761 0.0008 0.0051 0.0224 0.0319 0.0639 0.0244 0.0782 0.1037 0.0505 0.1079 0.2046 0.2469 0.4482 0.4151 0.5029 0.3935 0.6033 1.1432 0.9620 1.2458 0.3714 1.8097 0.9206 0.4414 2.0247 1.7865 0.6059 0.5800 1.5022 0.7218 0.8065 0.7697 4.2006 1.2929 1.0748 1.8280 1.2343 1.8155 0.8628 1.6629 1.4408 1.3336 1.9407 1.8373 4.7188 1.3260 1.4151 3.1218 2.9654 1.3123 1.3408 1.3505 1.3884 3.1687 8.1013 10.6533 7.2539 5.6351 5.4300 5.4559 6.1516 6.1632 6.2027 6.2212 6.3200 6.4177 6.5260 6.5732 7.7204 0.6191 4.5268 1.4780 2.6296 0.7611 0.6277 1.2184 5.7756 1.8404 0.0096 10.7332 0.2513 8.1053 0.5700 3.2562 10.2678 3.6820 4.6748 9.9687 12.4940 40.3535 0.1835 4.5243 118.9904 0.7389 7.8685 4.3986 6.6683 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