Gaussian 09 GINC-KIMIK2111 CBGUSER 000000301 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 139.51600000000002 0 1 AuxInfo=1/0/N:9,8,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4;s5s6;s4;s5s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18630.inp" -scrdir="/scratch/" chk=000000301.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 4 5 5 6 7 8 8 9 6 4 13 5 14 6 8 7 9 7 10 9 11 12 1.7252 1.3632 0.9726 1.3612 0.9726 1.3949 1.3949 1.3949 1.395 1.3947 1.0876 1.3948 1.0868 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 6 3 3 7 1 1 4 5 5 6 4 4 9 5 5 8 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 14 6 8 8 7 9 9 4 7 7 6 10 10 9 11 11 8 12 12 109.169 108.929 121.2669 118.7304 120.0027 120.0249 119.9772 119.9978 120.971 119.0262 120.0028 120.0003 119.8435 120.1562 119.9957 120.8439 119.1604 120.0007 120.328 119.6714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 2 2 8 8 2 2 6 6 3 3 9 9 3 3 7 7 1 1 4 4 4 4 11 11 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 4 4 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 6 8 7 9 1 7 1 7 9 11 9 11 6 10 6 10 8 12 8 12 5 10 5 10 5 12 5 12 -179.9982 -0.0222 -0.0164 -179.997 -0.0236 179.9851 -179.9992 0.0095 -179.9905 0.0129 -0.0142 179.9892 -179.9854 0.0072 -0.0047 179.9878 179.9807 -0.0146 0.0 -179.9953 -179.9915 0.016 0.0 -179.9926 0.0095 -179.9952 -179.9939 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2221 LenP2D= 8080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.40D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02165 0.02179 0.02205 0.13933 0.16000 0.16010 0.16085 0.16975 0.18609 0.22598 0.24741 0.24998 0.25230 0.25399 0.28691 0.35119 0.35204 0.35264 0.42258 0.42671 0.46320 0.46482 0.46722 0.50000 0.52325 0.52799 0.53118 0.54445 RFO step: Lambda=-2.39481436D-06. 1 2 0.00050598 0.00000027 0.00000021 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 3.42282 2.65092 1.86985 2.65824 1.86909 2.67354 2.67802 2.67464 2.66972 2.65968 2.07140 2.66136 2.07390 2.06537 1.92933 1.94012 2.06275 2.15520 2.06524 2.14369 2.04096 2.09854 2.08701 2.07762 2.11856 2.08309 2.11725 2.08285 2.11397 2.08433 2.08488 2.08698 2.08045 2.11576 3.14149 -0.00013 -0.00010 3.14152 -0.00001 3.14157 -3.14158 0.00001 -3.14158 0.00001 -0.00002 3.14158 -3.14158 0.00001 -0.00002 3.14158 3.14158 -0.00001 0.00001 -3.14158 -3.14159 -0.00001 0.00001 -3.14159 0.00001 -3.14159 -3.14158 0.00000 0.00034 -0.00042 -0.00026 0.00015 -0.00022 -0.00060 0.00050 0.00030 -0.00026 0.00011 -0.00016 -0.00003 -0.00009 0.00004 0.00001 -0.00006 0.00025 -0.00020 -0.00004 -0.00005 -0.00001 0.00006 -0.00006 -0.00009 0.00015 -0.00012 0.00009 0.00003 -0.00001 0.00014 -0.00013 -0.00003 -0.00004 0.00007 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 0.00098 0.00015 0.00013 0.00043 0.00010 -0.00015 -0.00022 -0.00023 -0.00007 -0.00018 -0.00015 -0.00005 -0.00004 -0.00008 -0.00025 -0.00020 0.00015 0.00005 -0.00020 -0.00001 -0.00024 0.00025 -0.00027 -0.00035 0.00061 -0.00059 0.00038 0.00022 -0.00017 -0.00003 0.00020 0.00010 -0.00032 0.00022 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 0.00091 -0.00087 -0.00054 0.00017 -0.00046 -0.00122 0.00121 0.00079 -0.00049 0.00029 -0.00040 -0.00006 -0.00022 0.00017 0.00000 -0.00052 0.00088 -0.00076 -0.00012 -0.00016 -0.00010 0.00026 -0.00013 -0.00025 0.00038 -0.00039 0.00041 -0.00001 0.00004 0.00090 -0.00093 -0.00017 -0.00017 0.00034 0.00001 0.00004 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00189 -0.00072 -0.00041 0.00059 -0.00037 -0.00138 0.00099 0.00056 -0.00056 0.00010 -0.00055 -0.00011 -0.00026 0.00009 -0.00025 -0.00072 0.00103 -0.00071 -0.00032 -0.00017 -0.00034 0.00051 -0.00039 -0.00060 0.00099 -0.00099 0.00078 0.00021 -0.00013 0.00086 -0.00073 -0.00007 -0.00049 0.00056 0.00002 0.00004 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 3.42471 2.65020 1.86944 2.65883 1.86872 2.67216 2.67900 2.67520 2.66917 2.65978 2.07086 2.66125 2.07365 2.06546 1.92908 1.93940 2.06378 2.15448 2.06492 2.14352 2.04061 2.09905 2.08661 2.07702 2.11955 2.08210 2.11803 2.08306 2.11384 2.08520 2.08414 2.08691 2.07996 2.11631 3.14150 -0.00010 -0.00007 3.14153 -0.00001 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000598 0.000154 0.001836 0.000506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.094887e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 4 5 5 6 7 8 8 9 6 4 13 5 14 6 8 7 9 7 10 9 11 12 1.8113 1.4028 0.9895 1.4067 0.9891 1.4148 1.4171 1.4154 1.4128 1.4074 1.0961 1.4083 1.0975 1.0929 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 4 5 2 2 6 3 3 7 1 1 4 5 5 6 4 4 9 5 5 8 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 14 6 8 8 7 9 9 4 7 7 6 10 10 9 11 11 8 12 12 110.5423 111.1608 118.1869 123.4836 118.3295 122.8242 116.9383 120.2375 119.5767 119.0389 121.3844 119.352 121.3094 119.3386 121.1217 119.4235 119.4548 119.5749 119.2011 121.224 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 13 13 14 14 2 2 8 8 2 2 6 6 3 3 9 9 3 3 7 7 1 1 4 4 4 4 11 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 4 4 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 6 8 7 9 1 7 1 7 9 11 9 11 6 10 6 10 8 12 8 12 5 10 5 10 5 12 5 179.9939 -0.0076 -0.0056 179.9959 -0.0006 179.9989 -179.9991 0.0004 -179.9993 0.0007 -0.0009 179.9991 180.0005 0.0008 -0.001 179.9993 179.9991 -0.0007 0.0005 -179.9992 -180.0 -0.0003 0.0005 -179.9998 0.0005 -179.9998 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 139.51600000000002 AuxInfo=1/0/N:9,8,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4;s5s6;s4;s5s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; 0.000000 3.006603 0.000000 5.078430 5.513828 0.000000 2.720001 1.363197 4.150884 0.000000 3.994971 4.152659 1.361199 2.789685 0.000000 1.725154 2.403695 3.658776 1.394856 2.415899 0.000000 2.693779 3.670206 2.387202 2.415901 1.394889 1.394747 0.000000 4.012733 2.373198 3.658544 1.394884 2.416043 2.416019 2.789788 0.000000 4.514701 3.650343 2.386685 2.415921 1.394954 2.789700 2.416048 1.394842 0.000000 2.835656 4.556015 2.627773 3.402592 2.153717 2.156915 1.087602 3.877387 3.400643 0.000000 4.883188 2.620505 4.529395 2.163603 3.395172 3.406473 3.876469 1.086765 2.145663 4.964051 0.000000 5.601239 4.521771 2.634800 3.398360 2.158040 3.876226 3.402893 2.150958 1.086539 4.300545 2.462243 0.000000 3.975042 0.972607 5.890682 1.917022 4.552960 3.201164 4.332922 2.372680 3.762533 5.303632 2.188896 4.455582 0.000000 4.944539 5.906455 0.972633 4.560408 1.912550 3.780351 2.392050 4.328330 3.188183 2.202951 5.286351 3.578759 6.409033 0.000000 2.2475216 1.0990089 0.7380917 -9.96316 -9.91918 -9.91897 -9.91177 -9.18750 -7.01315 -6.99937 -6.99857 -1.00008 -0.99901 -0.82884 -0.77558 -0.69154 -0.67743 -0.60247 -0.55580 -0.52425 -0.50917 -0.45376 -0.41686 -0.40553 -0.39636 -0.39405 -0.35631 -0.35589 -0.32009 -0.31283 -0.30776 -0.26948 -0.26765 -0.22858 -0.18564 -0.05131 -0.01830 0.01082 0.02638 0.04082 0.10459 0.11094 0.12755 0.16008 0.17053 0.18899 0.21031 0.25217 0.25978 0.26398 0.28865 0.31678 0.32633 0.33396 0.35531 0.36173 0.36815 0.38347 0.39839 0.39884 0.40768 0.42330 0.43618 0.47500 0.48584 0.49944 0.52419 0.55214 0.62079 0.63733 0.64496 0.66330 0.69173 0.70594 0.71998 0.73576 0.75511 0.77456 0.83029 0.89156 0.91060 0.91613 0.94447 0.98158 1.02765 1.06361 1.09426 1.14362 1.16298 1.25959 1.40667 1.67267 1.76791 5.87508 5.90630 5.90952 8.86095 22.22710 22.50458 22.56631 22.63444 22.67424 22.77780 41.50013 41.53752 217.77652 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 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 -100.70674 -18.79879 -18.79829 -9.97423 -9.97167 -9.96316 -9.91918 -9.91897 -9.91177 -9.18750 -7.01315 -6.99937 -6.99857 -1.00008 -0.99901 -0.82884 -0.77558 -0.69154 -0.67743 -0.60247 -0.55580 -0.52425 -0.50917 -0.45376 -0.41686 -0.40553 -0.39636 -0.39405 -0.35631 -0.35589 -0.32009 -0.31283 -0.30776 -0.26948 -0.26765 -0.22858 -0.18564 -0.05131 -0.01830 0.01082 0.02638 0.04082 0.10459 0.11094 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0.01856 -0.02667 0.00002 0.12198 0.00094 0.00397 0.01195 -0.08358 -0.08472 -0.00004 -0.11892 -0.03278 -0.13199 -0.09066 0.05294 -0.00001 -0.20753 0.16853 -0.00003 0.03871 0.00020 0.33907 0.25300 0.24177 -0.55993 -0.21956 0.03094 0.33394 -0.68623 0.44162 -0.26852 0.61437 -0.11924 -0.00054 -0.12250 -0.03395 -0.47923 -0.46381 0.00000 -0.00330 0.00555 0.00133 -0.00431 -0.00198 0.00413 -0.00640 0.01061 0.00179 -0.02128 0.02357 0.00016 0.00005 0.00048 0.00009 0.00048 -0.00104 0.00116 0.00056 -0.00067 0.00090 0.00142 0.00008 0.00000 -0.00002 0.00270 0.00727 -0.00785 0.01003 -0.00687 -0.02710 0.05499 0.03966 -0.08795 0.05434 0.01416 -0.00749 0.05835 -0.04952 0.00014 -0.02018 -0.00003 0.09522 0.00003 -0.04432 0.01569 0.00003 -0.00002 0.00002 -0.00004 0.00002 0.45595 0.81421 0.94286 -0.00067 -0.25763 -0.28781 -0.45090 -0.33474 0.71497 -0.61934 -0.78233 0.00000 0.21517 0.18265 0.00005 -0.11906 0.00013 -0.05170 0.36516 -0.39044 0.00022 0.06691 0.00064 0.25264 0.13291 -0.30693 0.14987 -0.00016 -0.51003 -0.01529 -0.27820 0.30998 -0.10224 -0.00029 0.16498 -0.50919 0.00074 0.01904 -0.00022 -0.63148 -0.22928 -1.08445 1.31368 -0.33176 0.81848 -0.09826 0.61473 0.14976 0.97346 -0.06641 -0.27358 0.43844 0.27012 0.19827 0.21231 0.25520 -0.00002 0.01257 0.00445 -0.10167 -0.01900 0.05212 -0.04571 0.01877 -0.05759 -0.00165 -0.01182 0.00121 -0.02110 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74382 1.22404 0.97440 1.00985 1.09007 0.91901 1.79334 1.79298 1.80241 0.22749 0.22766 0.22757 0.81025 0.80463 0.91681 0.73134 0.72691 0.96046 1.13223 0.85950 0.94676 0.88006 1.10330 1.06186 1.32099 0.33435 0.24186 0.52246 1.13223 0.85950 0.94682 0.88178 1.09834 1.06633 1.32184 0.33236 0.24814 0.52428 1.17431 0.81400 0.77315 0.22602 0.79751 0.93840 0.85112 0.02618 -0.22398 0.18126 1.17435 0.81408 0.77640 0.25352 0.79003 0.95579 0.83159 0.00276 -0.12890 0.19020 1.17428 0.81399 0.74221 0.65023 0.88060 0.86905 0.87306 0.04576 -0.01045 0.25851 1.17426 0.81411 0.74350 0.51326 0.90433 0.93122 0.82945 0.06649 0.16621 0.26416 1.17429 0.81415 0.74750 0.51588 0.92115 0.92395 0.81018 0.05660 0.12488 0.27577 1.17430 0.81415 0.74966 0.51451 0.93565 0.91738 0.79624 0.10366 0.11065 0.24163 0.51443 0.24058 0.51724 0.25574 0.51435 0.22953 0.49261 0.14811 0.49355 0.15158 -1.1689 1.1499 0.0000 1.6396 -64.3024 -45.0393 -61.6517 10.2865 -0.0005 -0.0006 -7.3046 11.9585 -4.6539 10.2865 -0.0005 -0.0006 -38.4733 50.5776 0.0017 -16.0880 10.0748 -0.0027 -11.2915 10.7946 0.0036 0.0018 -1164.2303 -570.7434 -63.8366 123.3674 0.0044 124.2573 -0.0048 0.0061 -0.0046 -206.3805 -197.7792 -126.5631 -0.0054 -0.0008 23.7841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.51600000000002 AuxInfo=1/0/N:9,8,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4;s5s6;s4;s5s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.990670 0.000000 5.258148 5.645896 0.000000 2.794999 1.402807 4.243552 0.000000 4.101190 4.239902 1.406680 2.838118 0.000000 1.811279 2.417512 3.745211 1.414777 2.436602 0.000000 2.781452 3.720460 2.477992 2.460986 1.415360 1.407443 0.000000 4.105563 2.483888 3.698730 1.417145 2.437886 2.431614 2.820609 0.000000 4.627948 3.763520 2.403174 2.460650 1.412756 2.816702 2.452146 1.408333 0.000000 2.892717 4.583632 2.758442 3.445197 2.194811 2.166614 1.096139 3.916598 3.453054 0.000000 4.972011 2.738595 4.571537 2.177339 3.430546 3.427830 3.918068 1.097462 2.169763 5.014058 0.000000 5.720736 4.663522 2.600611 3.455846 2.167265 3.909548 3.436203 2.184893 1.092945 4.350397 2.514648 0.000000 3.980007 0.989484 6.083407 1.980172 4.705757 3.251537 4.437483 2.544702 3.943930 5.386836 2.376562 4.676702 0.000000 5.198313 6.096429 0.989080 4.720584 1.990357 3.939993 2.544983 4.423569 3.246302 2.405091 5.380212 3.572931 6.652463 0.000000 2.2384805 1.0284145 0.7046709 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2214 LenP2D= 8001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.25D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -841.381167960785 -841.420388441986 -0.039220481201 -841.538612520301 -0.118224078315 -841.541545258579 -0.002932738278 -841.558164994297 -0.016619735718 -841.558603982763 -0.000438988466 -841.558641706630 -0.000037723867 -841.558645711033 -0.000004004403 -841.558646147311 -0.000000436278 -841.558582245828 0.000063901483 -841.558582315382 -0.000000069554 -841.558582272350 0.000000043032 -841.558582377917 -0.000000105567 -841.558582381199 -0.000000003282 -841.558582381212 -0.000000000013 -841.558582381237 -0.000000000025 -841.558582381232 0.000000000005 -841.558582381 17 8.391895511839e+02 -2.970007250114e+03 7.972038813696e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18315162. IVT= 55082 IEndB= 55082 NGot= 2818572288 MDV= 2801191766 LenX= 2801191766 LenY= 2801179661 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.59866363e-01 4.52391104e-01 -1.57949905e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 8 6 6 6 6 6 6 1 1 1 1 1 0.030978106 -0.026383890 0.000003649 0.033140714 -0.010994489 -0.000006593 -0.032024048 0.006353017 -0.000006608 -0.006639512 0.007159533 0.000033418 0.016533309 0.004005859 0.000020077 -0.017672874 0.010929264 -0.000019864 0.003796332 -0.005196896 -0.000000229 -0.015682400 -0.000899128 -0.000018126 -0.008826297 0.014760675 -0.000003305 0.000969294 -0.006913241 -0.000003458 0.002773994 0.006559166 -0.000000521 -0.005450412 0.001321544 0.000002165 0.005161736 0.013727849 -0.000001102 -0.007057942 -0.014429264 0.000000497 0.033140714 0.011897705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.569396655254 -841.569426012592 -0.000029357337 -841.569426002599 0.000000009993 -841.569438205948 -0.000012203349 -841.569438355309 -0.000000149362 -841.569438370810 -0.000000015501 -841.569438371992 -0.000000001181 -841.569438372224 -0.000000000233 -841.569438372249 -0.000000000025 -841.569438372246 0.000000000003 -841.569438372 10 8.385052695118e+02 -2.949137289642e+03 7.872712022123e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18314537. IVT= 55082 IEndB= 55082 NGot= 2818572288 MDV= 2801191766 LenX= 2801191766 LenY= 2801179661 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00015 0.00008 -0.00021 0.00002 0.00013 -0.00004 -0.00003 -0.00001 0.00000 0.00016 0.12756 -0.01792 -0.04321 0.01051 0.04760 0.06834 0.10656 0.06487 0.16871 0.05710 -0.04552 -0.05351 -0.09391 0.00125 0.00001 0.01264 0.00002 0.09843 -0.08892 -0.00002 0.00000 0.01751 0.00000 -0.00001 -0.00001 0.00001 0.03341 -0.10905 0.12958 0.00001 0.01010 0.01729 0.00607 0.09827 -0.04410 -0.00361 0.06687 0.09563 -0.00001 0.02397 -0.00001 0.00787 -0.00001 -0.03526 0.06568 -0.00187 0.11584 0.00001 0.00000 -0.00271 -0.03107 0.03060 0.04480 0.00000 -0.02601 0.19699 -0.03552 0.03749 -0.12129 -0.00001 -0.08036 -0.07651 -0.00009 -0.41227 -0.00003 -0.12148 0.24559 -0.34226 0.49994 0.27569 -0.28044 0.04644 0.63973 -0.32787 -0.47030 0.57980 -0.12975 0.12273 -0.09161 -0.01292 -0.46672 -0.45449 0.00000 -0.00670 -0.02299 0.00281 -0.00266 -0.00296 -0.00388 -0.00629 0.01097 -0.00312 -0.02153 0.02313 0.00066 0.00005 0.00042 0.00004 -0.00114 0.00034 0.00123 0.00061 -0.00036 0.00082 0.00133 -0.00034 0.00000 0.00023 0.00964 -0.00255 -0.01440 -0.00124 0.00886 0.02668 0.05881 0.02406 0.09599 0.02936 -0.02917 -0.03061 -0.07203 -0.00953 0.00001 -0.01951 0.00001 0.07259 -0.07713 -0.00002 0.00000 0.00605 0.00000 -0.00001 -0.00003 0.00004 0.12024 -0.81640 1.05654 0.00005 -0.17958 0.38978 -0.11036 0.52565 -0.50255 0.09008 0.39497 0.90987 -0.00007 0.06096 -0.00004 0.01654 -0.00004 0.18141 -0.09004 -0.44321 0.12715 0.00006 -0.00029 0.23012 -0.12823 0.19693 0.20534 0.00000 -0.11533 0.33198 0.00861 0.07819 -0.16244 0.00009 0.55153 0.31462 0.00015 0.48897 0.00009 -0.38675 -0.67555 1.10792 -1.15351 -0.37234 -0.22526 0.11301 -0.75353 -0.15154 -0.17569 -0.56538 -0.66788 0.45526 0.26026 -0.04911 0.25135 0.24263 0.00000 0.03696 -0.03861 -0.09777 -0.01643 -0.02587 0.03791 0.05842 -0.05026 0.01766 -0.00764 0.00118 -0.01944 0.00000 -0.00001 0.00036 0.00010 0.00014 -0.00008 0.00009 0.00008 -0.00015 -0.00001 0.00001 0.00000 -0.00003 0.01730 0.12861 -0.02715 0.03941 -0.04406 -0.06619 0.10159 0.08573 -0.12625 0.12024 0.03530 0.00687 -0.10174 0.01401 0.00002 0.01460 -0.00002 -0.11446 -0.07574 -0.00001 0.00000 0.01262 0.00000 0.00001 0.00000 0.00001 -0.01205 0.12488 0.11446 -0.00001 0.00716 -0.01527 0.04982 0.02748 0.09044 -0.06421 0.08452 0.00906 -0.00001 0.05695 0.00001 -0.04676 0.00001 -0.01544 -0.06500 0.00833 -0.10617 -0.00001 -0.00003 0.02814 0.03456 0.09028 -0.00776 0.00000 0.13689 -0.05506 -0.13730 0.02120 -0.04944 -0.00002 -0.23185 0.19850 0.00000 0.05867 0.00007 -0.27921 0.29901 0.32607 0.47638 -0.30284 -0.23039 -0.18335 -0.65928 0.52998 -0.08227 0.61437 -0.14846 0.05197 -0.08815 -0.01692 -0.46764 0.44264 0.00000 -0.00183 0.00459 0.00212 -0.00288 -0.00031 0.00310 -0.00558 0.01036 0.00082 -0.02064 -0.02342 0.00033 0.00004 0.00007 0.00043 0.00036 -0.00093 0.00096 -0.00067 0.00021 0.00090 0.00121 -0.00010 0.00000 -0.00001 -0.00044 0.01125 -0.00832 0.00907 -0.00783 -0.02506 0.05285 0.03817 -0.07908 0.06724 0.02040 -0.01394 -0.07890 0.00221 0.00001 -0.01540 -0.00002 -0.09151 -0.06334 -0.00001 0.00000 0.01095 0.00000 0.00001 -0.00002 0.00003 -0.10813 0.88895 0.92565 -0.00004 -0.31141 -0.41039 0.37882 -0.09016 0.68904 -0.45577 0.76085 -0.04764 -0.00004 0.01203 0.00003 -0.02452 0.00002 -0.02275 -0.42628 0.17178 0.12337 0.00002 -0.00041 0.33106 0.16738 0.28601 0.18797 -0.00004 0.39929 -0.18133 -0.16920 0.23164 0.08538 0.00006 0.21778 -0.53962 -0.00001 -0.01318 -0.00013 0.57565 -0.41168 -1.12861 -1.17988 0.70189 -0.55508 -0.02844 0.44301 -0.24835 0.85765 0.01533 -0.15658 0.37888 0.27213 0.19738 0.23711 -0.25370 0.00000 0.01356 -0.00015 -0.08656 -0.01671 0.04479 -0.03889 0.02201 -0.05210 -0.00553 -0.00845 -0.00081 -0.01790 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74384 1.22402 0.97467 1.01020 1.09126 0.92301 1.79193 1.79297 1.80249 0.22800 0.22801 0.22782 0.78731 0.79997 0.91485 0.74632 0.76187 0.97513 1.13232 0.85942 0.95072 0.89696 1.06373 1.06602 1.32221 0.33232 0.25965 0.52816 1.13231 0.85945 0.94844 0.89953 1.06387 1.06758 1.32275 0.33753 0.26958 0.53363 1.17439 0.81406 0.76974 0.28355 0.78220 0.92259 0.84253 0.01597 -0.15961 0.19444 1.17444 0.81411 0.77369 0.30741 0.76849 0.94114 0.82405 -0.00758 -0.10350 0.20122 1.17443 0.81400 0.74150 0.67703 0.85089 0.84558 0.85735 0.03203 -0.03223 0.25862 1.17430 0.81415 0.74383 0.52340 0.88984 0.93258 0.82038 0.04711 0.16822 0.26287 1.17434 0.81419 0.74702 0.52079 0.90589 0.92121 0.80299 0.01788 0.13230 0.27571 1.17434 0.81417 0.75106 0.52810 0.92914 0.90949 0.78966 0.09943 0.09743 0.24313 0.50891 0.24146 0.51224 0.26287 0.51028 0.23341 0.48403 0.15614 0.48424 0.15913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O C C C C C C H H H H H -0.023658 -0.411521 -0.434670 0.360150 0.306538 -0.219188 -0.376692 -0.312315 -0.335952 0.249638 0.224895 0.256312 0.359831 0.356633 0.00000 -5.26036865e-01 5.18125596e-01 -1.28342211e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3371 1.3169 -0.0003 1.8767 -63.2256 -45.0923 -62.1936 11.4755 -0.0003 -0.0003 -6.3885 11.7448 -5.3564 11.4755 -0.0003 -0.0003 -42.9515 50.6156 -0.0089 -17.3294 11.2606 -0.0059 -12.4195 10.8598 -0.0033 -0.0013 -1212.0532 -578.2234 -64.8326 150.3693 -0.0017 135.2672 0.0037 -0.0015 0.0055 -210.4855 -211.6572 -128.5655 -0.0004 -0.0029 26.4607 0 -841.5694384 8.059E-9 3.294E-4 -4.7496682,8.7320044,-3.9823362,8.5317588,-0.0002161,-0.0002577 C01 [X(C6H5Cl1O2)] -0.5260369 0.5181256 -0.0001283 @ 0.000236995 -0.000243525 -0.000000169 -0.000432307 0.000308025 -0.000001207 -0.000209942 -0.000239439 -0.000001016 0.000800118 -0.001097246 0.000001403 0.000081064 0.000572612 0.000001540 -0.000240466 0.001032751 0.000000270 0.000026541 -0.000621303 -0.000000993 -0.000149200 0.000380968 -0.000000676 -0.000004921 -0.000138415 -0.000000180 0.000052685 0.000157372 0.000000087 -0.000140516 -0.000061599 -0.000000076 -0.000058877 -0.000008257 -0.000000052 -0.000013794 -0.000269557 0.000000628 0.000052620 0.000227614 0.000000442 139.51600000000002 AuxInfo=1/0/N:9,8,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4;s5s6;s4;s5s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000000301 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H5ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.51600000000002 0 1 AuxInfo=1/0/N:9,8,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4;s5s6;s4;s5s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3637.inp" -scrdir="/scratch/" chk=000000301-Freq.chk nprocshared=12 mem=21GB #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 000000301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 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 (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| 0.001101 0.000342 0.002184 0.000803 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -3.148688e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 481.7913413721 108 248 108 37 37 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.51600000000002 AuxInfo=1/0/N:9,8,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4;s5s6;s4;s5s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.990670 0.000000 5.258149 5.645897 0.000000 2.794999 1.402807 4.243552 0.000000 4.101190 4.239902 1.406681 2.838118 0.000000 1.811279 2.417512 3.745212 1.414776 2.436602 0.000000 2.781453 3.720459 2.477992 2.460986 1.415360 1.407443 0.000000 4.105563 2.483889 3.698730 1.417145 2.437886 2.431614 2.820609 0.000000 4.627949 3.763520 2.403174 2.460651 1.412757 2.816702 2.452146 1.408332 0.000000 2.892717 4.583632 2.758442 3.445197 2.194811 2.166615 1.096139 3.916598 3.453055 0.000000 4.972011 2.738595 4.571537 2.177339 3.430546 3.427830 3.918068 1.097462 2.169763 5.014058 0.000000 5.720737 4.663523 2.600611 3.455847 2.167265 3.909548 3.436203 2.184893 1.092945 4.350397 2.514648 0.000000 3.980007 0.989484 6.083408 1.980172 4.705757 3.251536 4.437483 2.544702 3.943931 5.386836 2.376562 4.676703 0.000000 5.198314 6.096429 0.989080 4.720585 1.990358 3.939993 2.544983 4.423569 3.246303 2.405092 5.380212 3.572931 6.652463 0.000000 C6H5ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.51600000000002 AuxInfo=1/0/N:9,8,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4;s5s6;s4;s5s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; 2.2384802 1.0284143 0.7046708 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= 2346 NPrTT= 11831 LenC2= 2214 LenP2D= 8001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.25D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -841.407884643866 -841.436168048746 -0.028283404880 -841.549859103698 -0.113691054952 -841.550771951904 -0.000912848206 -841.568865730446 -0.018093778542 -841.569323904467 -0.000458174021 -841.569380807172 -0.000056902704 -841.569385936423 -0.000005129252 -841.569386488312 -0.000000551889 -841.569405339566 -0.000018851254 -841.569405395964 -0.000000056398 -841.569405390133 0.000000005831 -841.569405523493 -0.000000133360 -841.569405527207 -0.000000003714 -841.569405527455 -0.000000000248 -841.569405527481 -0.000000000026 -841.569405527487 -0.000000000006 -841.569405527477 0.000000000010 -841.569405527 18 8.385052830570e+02 -2.949137312206e+03 7.872712822492e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18315145. IVT= 55690 IEndB= 55690 NGot= 2818572288 MDV= 2801191158 LenX= 2801191158 LenY= 2801179053 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18303392. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.84D-15 2.22D-09 XBig12= 2.64D+02 8.91D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.84D-15 2.22D-09 XBig12= 6.37D+01 1.51D+00. 42 vectors produced by pass 2 Test12= 5.84D-15 2.22D-09 XBig12= 4.73D-01 1.48D-01. 42 vectors produced by pass 3 Test12= 5.84D-15 2.22D-09 XBig12= 6.91D-04 3.95D-03. 36 vectors produced by pass 4 Test12= 5.84D-15 2.22D-09 XBig12= 1.12D-07 4.27D-05. 7 vectors produced by pass 5 Test12= 5.84D-15 2.22D-09 XBig12= 8.65D-12 3.82D-07. 2 vectors produced by pass 6 Test12= 5.84D-15 2.22D-09 XBig12= 9.78D-16 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 213 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.775 0.629 94.145 0.000 0.001 31.624 231.347 1.212 186.161 0.000 0.002 43.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT229S 2017-04-15T01:27:16.000+02:00 -100.70341 -18.80300 -18.80123 -9.98283 -9.97980 -9.97176 -9.92805 -9.92800 -9.91968 -9.18229 -7.00840 -6.99429 -6.99362 -0.98245 -0.97876 -0.81093 -0.76474 -0.69079 -0.67678 -0.59505 -0.55332 -0.51515 -0.50439 -0.44539 -0.41490 -0.39757 -0.39428 -0.38407 -0.35180 -0.34586 -0.32179 -0.31146 -0.30147 -0.26711 -0.26558 -0.23104 -0.19076 -0.05537 -0.02925 -0.01932 0.01674 0.03320 0.09294 0.10052 0.11936 0.14483 0.15638 0.16552 0.20718 0.23025 0.24544 0.26087 0.28436 0.31719 0.32586 0.33485 0.34400 0.35559 0.36956 0.38245 0.38431 0.39706 0.39773 0.41190 0.43082 0.46957 0.48258 0.49926 0.51113 0.55213 0.60093 0.62332 0.64442 0.65113 0.68493 0.69841 0.70921 0.73429 0.74686 0.77207 0.81933 0.86786 0.90635 0.91225 0.94501 0.96788 1.02803 1.05686 1.07764 1.14326 1.15341 1.25986 1.39517 1.66616 1.74844 5.87794 5.91044 5.91272 8.81545 22.22133 22.49488 22.55530 22.61574 22.65861 22.75195 41.49319 41.52464 217.71775 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O C C C C C C H H H H H -0.023654 -0.411501 -0.434658 0.359994 0.306463 -0.219181 -0.376609 -0.312229 -0.335928 0.249626 0.224888 0.256299 0.359847 0.356643 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O O C C C C C C -0.023654 -0.051654 -0.078016 0.359994 0.306463 -0.219181 -0.126982 -0.087341 -0.079629 0.00000 6.17702432e-01 4.04431449e-01 1.28025346e-04 1.10775483e+02 6.28890410e-01 9.41449649e+01 2.32464888e-05 9.06827926e-04 3.16237473e+01 -8.8103 -4.0683 -0.0027 -0.0024 -0.0007 10.8501 133.7466 178.1024 209.1787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 133.7460 178.1014 209.1768 298.6850 320.5887 325.9072 350.6865 400.7901 432.9741 459.1364 496.3913 571.4659 675.7829 694.4017 746.5815 793.4484 832.1464 877.2268 916.2160 1022.3082 1105.4657 1144.3359 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