Gaussian 09 GINC-KIMIK2125 CBGUSER 000074798 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.99709999999988 0 1 AuxInfo=1/0/N:11,8,10,9,12,7,6,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;s3;s1s6;s6;s3;s7;s8;s2s10s11;s4s5s9;s8;s9;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7491.inp" -scrdir="/scratch/" chk=000074798.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 7 12 6 9 13 13 19 20 7 8 10 11 14 13 15 16 12 17 12 18 1.7253 1.7209 1.3632 1.4258 1.2276 1.3778 1.0145 1.015 1.3948 1.3948 1.3948 1.3948 1.0867 1.5104 1.0955 1.0974 1.3949 1.088 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 13 19 3 3 7 1 1 6 6 6 11 3 3 3 13 13 15 7 7 12 8 8 12 2 2 10 4 4 5 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 19 20 20 7 8 8 6 10 10 11 14 14 13 15 16 15 16 16 12 17 17 12 18 18 10 11 11 5 9 9 116.9911 120.96 122.3188 116.7212 121.2526 118.7454 120.002 120.963 119.0346 120.0024 119.9972 120.8926 119.1077 109.5262 109.1793 111.218 108.8892 108.2739 109.7172 120.0015 120.0801 119.9184 120.0046 119.1999 120.7953 120.0413 119.9663 119.9923 123.9787 123.6315 112.3897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 6 19 19 20 20 3 3 8 8 3 3 7 7 1 1 6 6 6 6 14 14 3 3 15 15 16 16 7 7 17 17 8 8 18 18 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 6 6 9 9 9 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 7 8 13 15 16 4 9 4 9 1 10 1 10 11 14 11 14 12 17 12 17 12 18 12 18 4 5 4 5 4 5 2 11 2 11 2 10 2 10 -120.0387 60.0018 150.0781 -90.7762 30.4368 -0.0229 -179.9698 179.9492 0.0024 0.0312 -179.9535 179.9901 0.0054 179.9444 0.5247 -0.0156 -179.4352 -179.9838 0.0054 0.0012 179.9904 0.0191 -179.8593 179.4491 -0.4292 -0.2088 179.7382 -119.5334 60.4137 121.2241 -58.8288 179.9288 0.0023 -0.0605 -179.9869 -179.939 -0.0125 -0.0626 179.8639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 5050 NPrTT= 25045 LenC2= 4448 LenP2D= 14721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.06D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00337 0.01692 0.01933 0.02126 0.02155 0.02156 0.02157 0.02158 0.02163 0.02175 0.02189 0.02428 0.02760 0.04256 0.06445 0.07505 0.11341 0.13695 0.14403 0.15835 0.15928 0.16047 0.16061 0.19388 0.21956 0.22452 0.23104 0.24726 0.25057 0.25171 0.25287 0.27713 0.28252 0.30928 0.32609 0.33458 0.34157 0.34693 0.35125 0.35241 0.35665 0.41430 0.42412 0.42828 0.45141 0.45597 0.45987 0.46518 0.48216 0.50446 0.50540 0.54574 0.93027 RFO step: Lambda=-2.43699860D-07. 1 2 3 0.00198126 0.00000649 0.00000000 0.00000167 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.43013 3.43853 2.63472 2.77657 2.39106 2.59291 1.92560 1.93064 2.68239 2.67635 2.65355 2.66964 2.06634 2.90410 2.09199 2.09218 2.66556 2.06491 2.65624 2.06583 2.07688 2.07869 2.09241 2.11208 2.03673 2.17526 2.07120 2.08005 2.08022 2.12292 2.10333 2.10162 2.07824 1.90195 1.93506 1.93493 1.89265 1.89316 1.90512 2.06475 2.10283 2.11561 2.08053 2.09892 2.10373 2.07272 2.08682 2.12364 2.18630 2.08456 2.01232 -3.13620 0.00592 3.13517 -1.06619 1.05278 -0.00133 3.14087 -3.14054 0.00166 0.00064 -3.14132 -3.14145 -0.00023 3.14082 -0.00036 -0.00023 -3.14142 -3.14148 0.00062 0.00049 -3.14060 0.00041 -3.14150 -3.14158 -0.00031 -3.14124 -0.00021 1.03391 -2.10825 -1.03304 2.10798 3.14154 -0.00030 -0.00056 3.14079 3.14119 -0.00014 -0.00007 -3.14141 -0.00010 -0.00001 0.00003 0.00024 -0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00003 0.00006 -0.00001 0.00000 -0.00011 0.00001 -0.00007 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00005 0.00002 -0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00006 0.00006 0.00006 0.00010 0.00000 0.00000 -0.00008 0.00002 0.00004 -0.00004 -0.00001 -0.00003 0.00004 -0.00005 -0.00006 0.00000 0.00004 0.00000 -0.00008 0.00002 0.00005 -0.00006 0.00003 -0.00007 0.00004 0.00004 -0.00003 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00009 -0.00005 0.00011 0.00006 0.00001 -0.00004 -0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00001 -0.00006 0.00004 -0.00026 0.00018 0.00007 -0.00031 -0.00033 0.00107 0.00113 0.00104 0.00016 0.00043 -0.00014 0.00013 0.00004 0.00007 0.00006 0.00009 -0.00010 -0.00024 -0.00012 -0.00026 0.00002 0.00007 -0.00001 0.00004 0.00008 -0.00001 0.00021 0.00012 -0.00025 -0.00050 -0.00019 -0.00044 -0.00029 -0.00054 -0.00001 -0.00004 -0.00006 -0.00008 -0.00003 0.00000 0.00007 0.00010 -0.00040 -0.00018 0.00003 0.00043 -0.00003 0.00003 -0.00009 0.00005 0.00006 0.00007 0.00013 0.00000 0.00000 -0.00037 0.00007 -0.00016 -0.00009 0.00001 0.00007 0.00002 -0.00004 -0.00025 0.00031 -0.00006 0.00003 -0.00001 -0.00002 0.00010 -0.00004 -0.00006 0.00000 0.00011 -0.00011 -0.00016 0.00034 -0.00005 -0.00007 -0.00034 0.00027 0.00010 -0.00014 0.00004 0.00007 0.00000 -0.00006 0.00015 -0.00006 -0.00008 0.00024 0.00018 -0.00042 -0.00266 -0.00321 0.00291 0.00293 0.00346 0.00120 0.00043 -0.00045 -0.00122 -0.00052 -0.00032 0.00000 0.00020 0.00045 0.00004 -0.00012 -0.00052 0.00012 0.00007 -0.00007 -0.00013 -0.00008 0.00014 0.00032 0.00054 0.00065 0.00137 0.00038 0.00110 0.00029 0.00101 -0.00015 -0.00014 -0.00009 -0.00008 0.00023 0.00021 0.00000 -0.00001 -0.00040 -0.00011 0.00009 0.00049 0.00004 0.00013 -0.00009 0.00005 -0.00002 0.00009 0.00017 -0.00004 -0.00002 -0.00040 0.00011 -0.00020 -0.00014 0.00001 0.00010 0.00001 -0.00013 -0.00023 0.00035 -0.00012 0.00006 -0.00008 0.00002 0.00014 -0.00007 -0.00007 -0.00003 0.00009 -0.00007 -0.00018 0.00024 -0.00010 0.00004 -0.00029 0.00028 0.00006 -0.00015 0.00008 0.00004 0.00004 -0.00008 0.00016 -0.00012 -0.00004 -0.00001 0.00036 -0.00035 -0.00297 -0.00354 0.00397 0.00406 0.00450 0.00136 0.00085 -0.00059 -0.00110 -0.00048 -0.00026 0.00006 0.00028 0.00035 -0.00020 -0.00024 -0.00078 0.00014 0.00013 -0.00008 -0.00009 -0.00001 0.00012 0.00053 0.00066 0.00040 0.00087 0.00019 0.00066 0.00000 0.00047 -0.00016 -0.00017 -0.00015 -0.00016 0.00020 0.00022 0.00007 0.00009 3.42973 3.43841 2.63481 2.77706 2.39110 2.59304 1.92551 1.93069 2.68238 2.67644 2.65372 2.66960 2.06633 2.90370 2.09210 2.09198 2.66542 2.06492 2.65634 2.06584 2.07676 2.07846 2.09276 2.11196 2.03679 2.17517 2.07122 2.08019 2.08015 2.12285 2.10330 2.10171 2.07817 1.90178 1.93530 1.93483 1.89269 1.89287 1.90540 2.06481 2.10268 2.11569 2.08058 2.09896 2.10365 2.07289 2.08669 2.12360 2.18629 2.08492 2.01197 -3.13917 0.00238 3.13914 -1.06213 1.05729 0.00003 -3.14146 -3.14114 0.00056 0.00017 -3.14158 -3.14139 0.00006 3.14117 -0.00056 -0.00047 3.14099 -3.14134 0.00075 0.00041 -3.14069 0.00041 -3.14138 -3.14105 0.00035 -3.14084 0.00066 1.03410 -2.10759 -1.03305 2.10845 3.14139 -0.00047 -0.00070 3.14062 3.14140 0.00007 0.00000 -3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000037 0.006763 0.001982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.925547e-07 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 1 2 3 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 7 12 6 9 13 13 19 20 7 8 10 11 14 13 15 16 12 17 12 18 1.8151 1.8196 1.3942 1.4693 1.2653 1.3721 1.019 1.0217 1.4195 1.4163 1.4042 1.4127 1.0935 1.5368 1.107 1.1071 1.4106 1.0927 1.4056 1.0932 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 6 13 13 19 3 3 7 1 1 6 6 6 11 3 3 3 13 13 15 7 7 12 8 8 12 2 2 10 4 4 5 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 19 20 20 7 8 8 6 10 10 11 14 14 13 15 16 15 16 16 12 17 17 12 18 18 10 11 11 5 9 9 118.9966 119.1001 119.8863 121.0135 116.6958 124.6332 118.671 119.1781 119.1878 121.6342 120.5119 120.4137 119.0744 108.9739 110.8707 110.8636 108.4408 108.4701 109.1555 118.3014 120.4831 121.2155 119.2057 120.2592 120.5351 118.7583 119.5658 121.6759 125.266 119.4366 115.2974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 9 9 6 6 6 19 19 20 20 3 3 8 8 3 3 7 7 1 1 6 6 6 6 14 14 3 3 15 15 16 16 7 7 17 17 8 8 18 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 6 6 9 9 9 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 7 8 13 15 16 4 9 4 9 1 10 1 10 11 14 11 14 12 17 12 17 12 18 12 18 4 5 4 5 4 5 2 11 2 11 2 10 2 -179.691 0.3394 179.6318 -61.0882 60.3201 -0.0761 -180.0412 -179.9399 0.095 0.0369 -179.9845 -179.9917 -0.013 179.9557 -0.0209 -0.0133 180.0101 -179.9934 0.0355 0.028 -179.9432 0.0237 -179.9948 -179.9994 -0.0179 -179.9796 -0.0123 59.239 -120.7938 -59.1891 120.7781 179.9973 -0.0172 -0.0318 179.9537 179.9772 -0.0083 -0.0043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.99709999999988 AuxInfo=1/0/N:11,8,10,9,12,7,6,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;s3;s1s6;s6;s3;s7;s8;s2s10s11;s4s5s9;s8;s9;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.386384 0.000000 3.006128 5.873596 0.000000 4.130824 8.372075 2.686246 0.000000 5.652092 8.875405 3.627914 2.301293 0.000000 2.719962 4.510673 1.363180 3.951433 4.718164 0.000000 1.725250 4.000345 2.403490 4.545484 5.595738 1.394833 0.000000 4.012677 3.999727 2.373319 5.000994 5.317999 1.394827 2.415940 0.000000 4.023215 6.634533 1.425819 2.417101 2.401067 2.378126 3.468043 2.957086 0.000000 2.693993 2.703904 3.670074 5.924932 6.810568 2.415889 1.394762 2.789719 4.635532 0.000000 4.514734 2.702881 3.650395 6.281245 6.584376 2.415868 2.789634 1.394817 4.266818 2.415978 0.000000 3.995200 1.720950 4.152685 6.671055 7.239229 2.789724 2.415960 2.416031 4.957671 1.394929 1.394910 0.000000 4.435380 7.967355 2.398753 1.227611 1.377797 3.605363 4.437996 4.416867 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0.01511 0.00017 0.00182 0.00287 -0.00167 0.00001 -0.00015 -0.00365 0.00699 -0.00065 0.00154 0.00055 0.00001 0.00001 -0.00008 0.00026 0.00074 -0.00064 -0.00009 0.00027 0.00010 0.00004 0.00013 0.00023 0.00024 0.00018 0.00022 0.00003 -0.00004 0.00001 0.00000 0.00013 0.00007 -0.00728 -0.01231 -0.00271 0.01088 0.00118 0.00009 0.00073 -0.00002 -0.00213 0.01154 0.03867 0.05301 0.10600 -0.06172 0.02707 0.01005 -0.00732 0.03707 -0.00910 0.00221 0.00320 -0.01961 0.06403 0.03094 0.05553 0.02359 -0.04301 -0.02020 -0.00792 -0.00358 -0.04018 0.00642 0.01235 0.06424 0.04615 -0.01154 0.01205 -0.00042 -0.01207 -0.67437 0.84822 -0.92136 0.16132 -1.05691 0.22134 -0.81806 -0.54874 0.03717 -0.11644 0.04700 0.07117 -0.24214 -0.48872 0.24256 -0.28162 -0.53378 -0.22919 -0.28241 -0.09101 -0.08610 -0.29118 0.59073 0.11897 0.00747 -0.15605 0.33238 0.41325 -0.18879 -0.11373 0.15057 -0.14379 -0.27955 -0.07876 0.09321 0.25596 -0.52143 -0.39900 -0.01808 -0.20865 -0.52412 -0.06062 -0.22332 0.33967 -0.06687 -0.01677 0.35709 -0.16242 0.13566 0.03021 0.06171 -0.00547 -0.34145 -0.21892 0.59293 -0.49121 -2.11502 -0.04164 -0.51637 0.46548 -1.17623 -0.47450 -0.54544 -0.06062 0.21754 -0.16408 -0.42602 0.65810 -0.01924 -0.02491 -0.07279 0.01468 0.03511 0.07794 0.64598 -0.06605 -0.08594 -0.02543 0.13700 -0.00659 -0.01170 -0.00384 -0.00322 0.00107 -0.01087 -0.01965 -0.00246 -0.00819 0.01328 0.00105 -0.01895 -0.01351 0.01070 0.00414 0.00513 -0.03504 0.00228 0.00406 -0.00393 -0.00053 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 0.74382 1.22403 0.97459 1.00961 1.09366 0.91745 1.79982 1.78635 1.80229 0.22688 0.22818 0.22737 0.89371 0.72051 0.91752 0.85151 0.58909 0.94558 0.74381 1.22405 0.97431 1.00999 1.08822 0.92243 1.78376 1.80355 1.80166 0.22822 0.22684 0.22755 0.68911 0.93836 0.90814 0.53452 0.94833 0.94275 1.13218 0.85953 0.93433 0.89414 0.99503 1.27478 1.21379 0.15515 0.38506 0.39589 1.13249 0.85920 0.97772 0.83554 1.28334 1.04668 1.06333 0.41886 0.23237 0.34330 1.15912 0.83132 0.82583 0.71398 1.00124 1.02899 1.12208 0.23887 0.26501 0.42795 1.17432 0.81396 0.77192 0.22555 0.79259 0.95093 0.84024 -0.01129 -0.21463 0.15025 1.17432 0.81390 0.74450 0.67882 0.92809 0.83142 0.85496 0.09132 -0.00997 0.24626 1.17432 0.81408 0.75335 0.51018 0.92324 0.92662 0.79805 0.04996 0.12312 0.24716 1.17428 0.81415 0.74782 0.61763 0.85864 0.88667 0.90017 0.08933 0.14177 0.14852 1.17432 0.81403 0.75075 0.49841 0.90311 0.93291 0.80442 0.00495 0.08329 0.20796 1.17434 0.81408 0.75158 0.50783 0.91687 0.92976 0.78921 0.02106 0.09524 0.20475 1.17434 0.81401 0.75131 0.61530 0.80184 0.95782 0.85017 -0.05256 0.03436 0.22888 1.17450 0.81413 0.79521 0.18857 0.88652 0.84293 0.77583 0.13278 0.07163 0.12352 0.51599 0.23727 0.51763 0.24788 0.51378 0.25676 0.51067 0.21169 0.51540 0.22886 0.48904 0.16670 0.49688 0.19026 1.2563 5.3901 2.8264 6.2145 -85.0625 -82.7300 -89.4608 15.3520 11.1329 -0.5809 0.6886 3.0211 -3.7097 15.3520 11.1329 -0.5809 174.3581 51.2049 -14.9840 26.4180 58.1589 37.4851 39.3723 15.1738 -2.9814 9.5599 -3801.4885 -880.4204 -204.7549 216.4586 245.4944 21.4707 -3.4337 41.5839 8.1930 -794.3012 -697.2155 -183.2613 23.0112 32.9155 21.8030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.99709999999988 AuxInfo=1/0/N:11,8,10,9,12,7,6,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;s3;s1s6;s6;s3;s7;s8;s2s10s11;s4s5s9;s8;s9;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.558624 0.000000 2.950322 6.028384 0.000000 6.249487 9.347026 3.627322 0.000000 4.363420 8.605279 2.605090 2.342740 0.000000 2.796763 4.637233 1.394235 4.852786 3.993018 0.000000 1.815148 4.090249 2.395196 6.022068 4.718109 1.419461 0.000000 4.110717 4.109177 2.488799 5.294194 5.007216 1.416266 2.439204 0.000000 4.407773 6.926500 1.469297 2.423623 2.458958 2.467553 3.748293 2.913853 0.000000 2.784336 2.787519 3.701435 7.293019 6.114624 2.465258 1.404199 2.835841 4.931218 0.000000 4.629842 2.794762 3.761735 6.702840 6.344852 2.456262 2.814695 1.412713 4.326112 2.459213 0.000000 4.091509 1.819589 4.209311 7.562062 6.791826 2.817653 2.416521 2.430927 5.138460 1.410554 1.405623 0.000000 4.984371 8.356610 2.447212 1.265296 1.372107 3.760136 4.832301 4.427173 1.536781 6.147183 5.833947 6.545686 0.000000 4.980383 4.961033 2.769729 4.770316 4.976895 2.183902 3.437463 1.093462 2.600503 3.929228 2.166274 3.417656 4.123849 0.000000 4.959597 6.914506 2.131506 2.725348 3.176927 2.790469 4.115301 2.900110 1.107035 5.163002 4.249721 5.192646 2.159520 2.394837 0.000000 4.954848 6.905460 2.131494 2.725539 3.177229 2.785117 4.108809 2.893952 1.107135 5.154951 4.242257 5.184265 2.159976 2.391202 1.804333 0.000000 2.915499 2.927801 4.568010 8.194022 6.810964 3.453938 2.173131 3.928538 5.889664 1.092702 3.451244 2.186610 7.004124 5.021930 6.161596 6.153131 0.000000 5.723020 2.929859 4.660470 7.255273 7.181411 3.446912 3.907872 2.178823 4.984483 3.447839 1.093190 2.175371 6.520413 2.494974 4.776637 4.769568 4.352950 0.000000 5.099284 9.596657 3.618481 2.602141 1.018981 5.001014 5.654272 6.024825 3.401433 7.057510 7.363584 7.788027 2.069044 5.963703 4.049659 4.050319 7.698137 8.197494 0.000000 3.365187 7.913964 2.132192 3.240862 1.021650 3.419826 3.905824 4.620817 2.587354 5.309691 5.861712 6.126044 2.079288 4.811466 3.351347 3.352252 5.923358 6.789181 1.776194 0.000000 1.2167729 0.2750416 0.2246607 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= 152 152 152 152 152 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5050 NPrTT= 25045 LenC2= 4433 LenP2D= 14610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.01D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 151 151 151 151 151 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1433.25496238359 -1433.17481350275 0.080148880845 -1433.42236601511 -0.247552512364 -1433.32629166668 0.096074348427 -1433.49877362109 -0.172481954404 -1433.52344064698 -0.024667025890 -1433.52423779044 -0.000797143457 -1433.52441431587 -0.000176525439 -1433.52442812741 -0.000013811533 -1433.52443001832 -0.000001890917 -1433.52456539289 -0.000135374567 -1433.52456537399 0.000000018902 -1433.52456530177 0.000000072215 -1433.52456565912 -0.000000357350 -1433.52456567973 -0.000000020610 -1433.52456568091 -0.000000001179 -1433.52456568093 -0.000000000017 -1433.52456568093 -0.000000000005 -1433.52456568 18 1.429523040103e+03 -5.260266102073e+03 1.460406247383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137830. IVT= 97630 IEndB= 97630 NGot= 4160749568 MDV= 4077698299 LenX= 4077698299 LenY= 4077672258 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.94259076e-01 2.12063845e+00 1.11198989e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.019113331 -0.032998792 0.002621995 -0.043900789 0.002029172 0.009638718 0.019394738 -0.023000775 -0.013731577 0.012768883 -0.036182082 -0.016544912 0.006791428 0.009633616 0.007983232 -0.001874750 0.012838681 0.001217321 -0.014129088 0.012760999 -0.001374456 -0.010670341 0.007575815 0.000957399 -0.003189813 0.010213113 0.002344254 -0.009207969 -0.007980190 0.002283053 -0.003216879 0.014667998 -0.002022967 0.030108611 -0.001466590 -0.006565438 0.001103362 0.016721017 0.008563612 0.004389192 0.002832065 -0.001914103 0.001605061 0.010597650 -0.000516863 -0.004516110 0.003383576 0.006468041 -0.001256959 -0.003898898 0.001097829 -0.004263525 0.003608254 0.000005928 0.003043606 -0.005047821 -0.002000827 -0.002091989 0.003713191 0.001489762 0.043900789 0.012497588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1433.55993423655 -1433.55998028235 -0.000046045800 -1433.55997946715 0.000000815201 -1433.55998062866 -0.000001161510 -1433.55998063732 -0.000000008659 -1433.55998064365 -0.000000006326 -1433.55998064473 -0.000000001083 -1433.55998064478 -0.000000000051 -1433.55998064479 -0.000000000007 -1433.55998064480 -0.000000000013 -1433.55998064 10 1.428593285064e+03 -5.215505102228e+03 1.438192404296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137830. IVT= 97630 IEndB= 97630 NGot= 4160749568 MDV= 4077698299 LenX= 4077698299 LenY= 4077672258 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.724266 -100.717153 -18.829606 -18.745348 -14.031122 -10.021142 -10.005660 -9.991272 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-0.27641 0.03169 0.09222 -0.00002 -0.33995 0.42629 0.68814 -0.32641 0.29680 0.71430 0.27983 -0.00005 -0.27069 -0.00060 0.15286 -0.36184 -0.00031 -0.47203 -1.48501 0.18468 0.35672 -0.08010 -0.01112 -0.85758 0.16386 -1.25830 1.26712 0.70642 -0.52897 1.40883 0.00328 0.75076 0.48076 -0.43823 0.35520 0.44206 -0.24307 -0.64360 0.37141 0.02702 -0.11802 0.26253 -0.00014 0.00009 -0.07837 0.05553 -0.00490 -0.17392 -0.06116 -0.05139 0.00082 0.05204 -0.01393 -0.01922 -0.00971 0.01304 0.01040 -0.00942 -0.03881 0.01863 0.01759 -0.01218 -0.01027 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 0.74384 1.22401 0.97475 1.01004 1.09127 0.92621 1.79699 1.79073 1.79959 0.22764 0.22832 0.22789 0.85111 0.76977 0.87962 0.84447 0.73061 0.91101 0.74384 1.22402 0.97465 1.01032 1.08942 0.92851 1.78154 1.80320 1.80271 0.22891 0.22731 0.22768 0.65408 0.92865 0.91888 0.55592 0.96925 0.97416 1.13228 0.85941 0.93957 0.90230 1.01032 1.16895 1.26524 0.23941 0.35226 0.42910 1.13253 0.85918 0.97456 0.85812 1.19303 1.12324 1.05790 0.34693 0.34627 0.36510 1.15913 0.83130 0.82963 0.71522 1.00513 1.01750 1.12069 0.22325 0.25413 0.44625 1.17440 0.81403 0.77425 0.24060 0.76718 0.92046 0.86014 -0.02523 -0.13503 0.08651 1.17442 0.81394 0.73839 0.72258 0.89535 0.81028 0.84880 0.05410 0.03699 0.19450 1.17432 0.81417 0.74977 0.51895 0.91398 0.89332 0.83022 0.00901 0.16154 0.24481 1.17440 0.81411 0.75273 0.63039 0.85048 0.82359 0.92733 0.08096 0.12547 0.17094 1.17436 0.81407 0.75311 0.51448 0.89580 0.90679 0.82210 -0.01068 0.13100 0.19435 1.17437 0.81408 0.75203 0.53553 0.91611 0.89385 0.80706 0.04885 0.09807 0.17909 1.17447 0.81403 0.74734 0.64925 0.75489 0.92240 0.86666 -0.04489 0.03755 0.18771 1.17456 0.81411 0.79374 0.23509 0.89160 0.82291 0.76054 0.12987 0.07763 0.13766 0.51354 0.22545 0.50792 0.24058 0.50786 0.24069 0.50635 0.21034 0.51030 0.22899 0.48744 0.17309 0.47914 0.15072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O N C C C C C C C C H H H H H H H -0.027888 -0.043047 -0.298849 -0.256868 -0.602231 0.522697 -0.289365 -0.310081 -0.350396 -0.195368 -0.219059 -0.109406 0.162283 0.261009 0.251493 0.251442 0.283314 0.260706 0.339475 0.370140 0.00000 -3.42091545e-01 -2.41951448e-01 -1.59288954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8695 -0.6150 -0.4049 1.1394 -102.9218 -88.7061 -91.4144 -13.8318 -8.2863 0.5682 -8.5744 5.6413 2.9331 -13.8318 -8.2863 0.5682 55.5651 -15.1106 26.7600 -8.7672 -79.6151 -32.3165 11.2595 -7.6216 4.0797 -21.8731 -4570.5391 -878.8904 -383.8542 -523.3610 -434.9289 -227.8389 -223.3216 -234.1508 -227.3865 -950.0280 -839.4383 -213.4088 -124.6251 -120.1148 -74.3588 0 -1433.5599806 3.056E-9 5.894E-5 -6.3748412,4.1941738,2.1806674,-10.2835995,-6.160639,0.4224698 C01 [X(C8H7Cl2N1O2)] -0.3420915 -0.2419514 -0.159289 @ -0.000062898 0.000070716 0.000034183 0.000010953 0.000006203 0.000002042 -0.000086374 -0.000195288 -0.000045278 -0.000019460 0.000021387 -0.000028893 -0.000039069 0.000037984 -0.000076861 -0.000020102 -0.000001610 -0.000055973 0.000126239 -0.000090800 -0.000032786 -0.000000008 0.000027353 -0.000002369 0.000142698 0.000175648 0.000091255 -0.000084024 0.000044772 0.000020381 0.000020611 0.000002012 0.000027909 -0.000003240 -0.000081099 -0.000046371 -0.000004789 0.000029115 0.000134614 -0.000019238 -0.000004532 0.000011899 0.000016130 0.000011426 -0.000007539 0.000050590 -0.000031359 -0.000050826 0.000017442 -0.000010948 -0.000001884 -0.000009303 -0.000003832 -0.000011354 -0.000039744 0.000028767 0.000030669 0.000003585 -0.000035915 0.000007184 212.99709999999988 AuxInfo=1/0/N:11,8,10,9,12,7,6,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;s3;s1s6;s6;s3;s7;s8;s2s10s11;s4s5s9;s8;s9;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000074798 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.99709999999988 0 1 AuxInfo=1/0/N:11,8,10,9,12,7,6,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;s3;s1s6;s6;s3;s7;s8;s2s10s11;s4s5s9;s8;s9;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6098.inp" -scrdir="/scratch/" chk=000074798-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000290 0.000078 0.014088 0.004759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.479540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 915.1593946412 160 364 160 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.99709999999988 AuxInfo=1/0/N:11,8,10,9,12,7,6,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;s3;s1s6;s6;s3;s7;s8;s2s10s11;s4s5s9;s8;s9;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.558624 0.000000 2.950323 6.028384 0.000000 6.249488 9.347027 3.627323 0.000000 4.363420 8.605280 2.605090 2.342740 0.000000 2.796763 4.637234 1.394234 4.852786 3.993018 0.000000 1.815148 4.090250 2.395196 6.022069 4.718109 1.419462 0.000000 4.110717 4.109178 2.488798 5.294194 5.007216 1.416266 2.439204 0.000000 4.407773 6.926500 1.469297 2.423624 2.458958 2.467553 3.748293 2.913852 0.000000 2.784337 2.787519 3.701434 7.293019 6.114624 2.465257 1.404199 2.835841 4.931217 0.000000 4.629843 2.794762 3.761735 6.702841 6.344852 2.456262 2.814695 1.412714 4.326112 2.459213 0.000000 4.091509 1.819590 4.209310 7.562062 6.791825 2.817652 2.416521 2.430927 5.138459 1.410554 1.405622 0.000000 4.984371 8.356610 2.447212 1.265297 1.372107 3.760136 4.832301 4.427173 1.536781 6.147183 5.833947 6.545686 0.000000 4.980383 4.961033 2.769729 4.770317 4.976895 2.183902 3.437463 1.093461 2.600503 3.929227 2.166274 3.417655 4.123849 0.000000 4.959597 6.914507 2.131505 2.725348 3.176927 2.790469 4.115301 2.900110 1.107034 5.163002 4.249721 5.192646 2.159519 2.394838 0.000000 4.954848 6.905461 2.131494 2.725539 3.177229 2.785118 4.108810 2.893952 1.107135 5.154951 4.242258 5.184265 2.159976 2.391202 1.804333 0.000000 2.915499 2.927802 4.568010 8.194023 6.810964 3.453938 2.173131 3.928539 5.889663 1.092703 3.451244 2.186611 7.004124 5.021930 6.161596 6.153132 0.000000 5.723021 2.929859 4.660469 7.255274 7.181411 3.446912 3.907873 2.178824 4.984482 3.447839 1.093190 2.175371 6.520412 2.494974 4.776638 4.769569 4.352951 0.000000 5.099283 9.596657 3.618482 2.602142 1.018982 5.001014 5.654273 6.024825 3.401434 7.057510 7.363585 7.788027 2.069045 5.963704 4.049659 4.050320 7.698137 8.197495 0.000000 3.365187 7.913964 2.132193 3.240862 1.021650 3.419827 3.905824 4.620816 2.587354 5.309691 5.861713 6.126044 2.079288 4.811466 3.351346 3.352253 5.923359 6.789182 1.776193 0.000000 C8H7Cl2NO2 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 0 212.99709999999988 AuxInfo=1/0/N:11,8,10,9,12,7,6,13,2,1,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;s3;s1s6;s6;s3;s7;s8;s2s10s11;s4s5s9;s8;s9;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 1.2167726 0.2750415 0.2246607 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= 5050 NPrTT= 25045 LenC2= 4433 LenP2D= 14610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.01D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 150 151 152 152 152 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1433.31588839407 -1432.64581802370 0.670070370376 -1433.20922939854 -0.563411374837 -1433.53985344924 -0.330624050701 -1433.55234014269 -0.012486693458 -1433.55695271610 -0.004612573402 -1433.55933411855 -0.002381402449 -1433.55975512348 -0.000421004936 -1433.55982293341 -0.000067809929 -1433.55983292903 -0.000009995619 -1433.55983570643 -0.000002777401 -1433.55994257741 -0.000106870980 -1433.55994280236 -0.000000224949 -1433.55994257833 0.000000224031 -1433.55994294785 -0.000000369518 -1433.55994296195 -0.000000014105 -1433.55994296289 -0.000000000940 -1433.55994296295 -0.000000000063 -1433.55994296295 0.000000000009 -1433.55994296295 -0.000000000006 -1433.55994296 20 1.428593344788e+03 -5.215505384717e+03 1.438192702325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 939524096 MDV= 856472887 LenX= 856472887 LenY= 856446846 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046391. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.24D-15 1.59D-09 XBig12= 3.06D+02 1.12D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.24D-15 1.59D-09 XBig12= 9.22D+01 1.83D+00. 60 vectors produced by pass 2 Test12= 9.24D-15 1.59D-09 XBig12= 6.01D-01 1.50D-01. 60 vectors produced by pass 3 Test12= 9.24D-15 1.59D-09 XBig12= 1.01D-03 4.59D-03. 54 vectors produced by pass 4 Test12= 9.24D-15 1.59D-09 XBig12= 3.03D-07 5.15D-05. 13 vectors produced by pass 5 Test12= 9.24D-15 1.59D-09 XBig12= 2.75D-11 5.77D-07. 2 vectors produced by pass 6 Test12= 9.24D-15 1.59D-09 XBig12= 2.95D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.709 6.130 129.016 0.062 -0.045 49.302 300.229 7.144 268.907 0.180 -0.057 71.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT719.100S Tue Jun 6 13:03:34 2017 -100.72427 -100.71715 -18.82959 -18.74535 -14.03111 -10.02114 -10.00565 -9.99127 -9.98653 -9.98597 -9.94782 -9.94479 -9.94389 -9.20306 -9.19612 -7.02912 -7.02206 -7.01499 -7.01456 -7.00801 -7.00776 -1.01004 -0.95700 -0.84383 -0.83722 -0.80579 -0.77033 -0.71635 -0.70498 -0.66445 -0.59425 -0.56158 -0.55125 -0.52051 -0.50649 -0.46820 -0.45895 -0.45410 -0.43367 -0.42370 -0.41208 -0.39299 -0.37230 -0.36553 -0.35630 -0.35423 -0.33345 -0.32455 -0.31258 -0.28811 -0.28224 -0.28180 -0.25054 -0.24046 -0.21859 -0.21773 -0.07344 -0.05947 -0.05083 -0.03241 -0.01321 0.02828 0.06700 0.06966 0.08472 0.08783 0.10807 0.12600 0.12747 0.13745 0.16948 0.17674 0.18387 0.19677 0.21928 0.23371 0.23828 0.26349 0.26504 0.27927 0.28480 0.29905 0.31374 0.31459 0.33212 0.33549 0.34911 0.35208 0.35951 0.37609 0.37765 0.39061 0.39195 0.40861 0.41569 0.43949 0.46448 0.48051 0.48075 0.48625 0.49035 0.50985 0.52502 0.57614 0.58159 0.59239 0.60474 0.63211 0.65452 0.66164 0.68595 0.71212 0.73583 0.76284 0.77612 0.80398 0.82922 0.82938 0.83663 0.86210 0.87878 0.89248 0.94251 0.96060 0.96963 0.98744 1.02427 1.05489 1.06373 1.09668 1.12305 1.15289 1.19072 1.25063 1.28255 1.36035 1.40102 1.65512 1.77112 5.85403 5.86517 5.88765 5.89186 5.89693 5.90765 8.75855 8.84318 22.21870 22.40572 22.47780 22.54072 22.54594 22.60512 22.65360 22.74207 31.43259 41.52468 41.54323 217.65250 217.75397 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 Cl Cl O O N C C C C C C C C H H H H H H H -0.027892 -0.043044 -0.298930 -0.256872 -0.602239 0.522940 -0.289285 -0.310290 -0.350374 -0.195523 -0.218957 -0.109446 0.162333 0.261040 0.251477 0.251440 0.283367 0.260664 0.339452 0.370139 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 Cl O O N C C C C C C C C -0.027892 -0.043044 -0.298930 -0.256872 0.107351 0.522940 -0.289285 -0.049250 0.152543 0.087844 0.041708 -0.109446 0.162333 0.00000 -3.83415404e-01 2.32152658e-01 4.60635317e-03 1.77709442e+02 6.12974103e+00 1.29016204e+02 6.16670472e-02 -4.45826848e-02 4.93022352e+01 -4.8821 -3.0791 0.0025 0.0026 0.0027 6.6507 32.4633 47.5043 73.3421 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 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 32.3768 47.4847 73.3417 119.4341 137.2083 167.6998 169.6270 211.6025 244.3647 327.7958 364.9452 388.7447 438.5318 438.8950 516.8226 521.1334 543.0523 547.1588 640.0902 655.9058 669.6876 698.7770 708.4420 803.0420 816.7806 864.0285 876.1682 929.2426 983.2283 1001.1981 1031.6592 1075.5838 1085.9276 1148.9653 1202.3468 1236.2740 1256.1898 1334.4595 1355.3238 1374.8472 1390.9726 1446.7173 1468.7781 1571.9210 1576.6611 1599.3969 1657.2170 2986.4123 3053.9517 3162.4924 3181.0005 3183.1141 3501.6525 3663.6301 7.1456 6.1154 9.4991 6.5066 3.0416 5.3730 17.0521 6.2641 10.6750 7.6682 8.0812 9.2271 3.2793 8.7138 3.0792 1.6652 5.1572 4.1070 8.0387 1.5650 1.1280 3.8783 8.5059 1.4520 6.9436 1.3910 3.7168 1.3458 7.5226 1.8325 3.9085 1.8451 2.5336 1.3081 1.0715 2.7151 1.5303 1.3967 3.9721 4.2069 5.4522 1.2500 2.0682 6.3061 1.4531 5.8703 5.5923 1.0554 1.1069 1.0880 1.0952 1.0954 1.0455 1.1042 0.0044 0.0081 0.0301 0.0547 0.0337 0.0890 0.2891 0.1653 0.3756 0.4855 0.6341 0.8216 0.3716 0.9890 0.4846 0.2664 0.8961 0.7244 1.9405 0.3967 0.2981 1.1158 2.5152 0.5517 2.7293 0.6118 1.6811 0.6847 4.2848 1.0823 2.4510 1.2577 1.7603 1.0174 0.9126 2.4450 1.4228 1.4655 4.2989 4.6851 6.2152 1.5415 2.6288 9.1806 2.1282 8.8475 9.0490 5.5457 6.0826 6.4112 6.5294 6.5391 7.5529 8.7325 0.0002 8.1376 3.4814 0.0300 10.2930 0.0698 1.1964 12.4020 0.8909 0.2243 2.0512 6.6640 7.2547 10.8719 3.7797 27.1266 9.0295 10.6650 14.9124 240.7188 40.6776 0.9380 79.0923 59.0066 7.9284 22.1667 2.4263 0.2999 57.3926 0.2619 90.5322 17.7894 31.5181 3.3831 2.0039 135.5679 110.1919 1.6508 37.5851 68.9239 2.0523 129.8415 169.3580 16.8631 125.1653 7.2836 350.8519 20.2709 14.5879 3.9302 0.2272 2.1523 52.7279 86.8403 17 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.20 0.00 0.00 -0.28 0.00 0.00 0.18 0.00 0.00 0.31 0.00 0.00 -0.20 0.00 0.00 -0.09 0.00 0.00 -0.24 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 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