Gaussian 09 GINC-KIMIK2032 CBGUSER 000185198 EM64L-G09RevD.01 10-Oct-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 284.0619095999999 0 1 AuxInfo=1/0/N:11,14,10,9,8,15,13,12,16,2,1,4,5,6,7,3/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,15.1/rA:21ClClSFFFO1C3CC3C3C3C3C3C3CHHHHH/rB:;;;;;;s3;s3;s8;s8;s7s9;s1s10;s11;s2s13s14;s4s5s6s12;s9;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15561.inp" -scrdir="/scratch/" chk=000185198.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 32 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 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 3 3 0 1 1 1 0 0 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 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 1 2 3 3 4 5 6 7 8 8 9 9 9 10 10 11 11 12 13 14 14 13 15 8 9 16 16 16 12 10 11 12 17 18 13 19 14 20 16 15 15 21 1.7111 1.7114 1.7628 1.821 1.3399 1.3347 1.3398 1.1955 1.3966 1.3974 1.4897 1.1111 1.1114 1.3983 1.0932 1.399 1.093 1.5707 1.4026 1.3982 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 10 3 3 3 12 12 17 8 8 13 8 8 14 7 7 9 1 1 10 11 11 15 2 2 13 4 4 4 5 5 6 3 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 10 11 11 12 17 18 17 18 18 13 19 19 14 20 20 9 16 16 10 15 15 15 21 21 13 14 14 5 6 12 6 12 12 101.0111 119.4757 118.7611 121.6692 104.1328 111.2736 111.1913 112.5085 112.2008 105.6847 118.4831 121.3849 120.1296 119.5554 120.6972 119.7468 126.3555 119.2247 114.4198 119.6927 119.9413 120.3659 119.3382 120.5223 120.1395 119.7745 119.6391 120.5864 104.9551 104.7261 114.0232 104.9811 113.3066 113.8849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 3 3 11 11 3 3 10 10 3 3 17 17 18 18 8 8 19 19 8 8 20 20 7 7 7 9 9 9 1 1 10 10 11 11 21 21 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 10 11 12 17 18 13 19 13 19 14 20 14 20 7 16 7 16 7 16 1 15 1 15 15 21 15 21 4 5 6 4 5 6 2 14 2 14 2 13 2 13 81.7877 -101.6778 175.99 54.5455 -62.9774 176.8696 -2.5642 0.4393 -178.9945 -176.6027 3.1038 -0.1476 179.559 2.5655 -177.4649 123.1851 -56.8452 -117.7905 62.1791 179.7231 -0.3681 -0.8357 179.0731 -0.2177 179.7672 -179.9271 0.0578 121.823 1.8459 -118.0615 -58.149 -178.1261 61.9665 -0.0523 179.9201 -179.9609 0.0115 -179.7425 0.2851 0.2725 -179.6999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 7021 NPrTT= 34801 LenC2= 5642 LenP2D= 17842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.13D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00237 0.00336 0.00892 0.01900 0.02064 0.02072 0.02088 0.02098 0.02107 0.02112 0.02123 0.02161 0.02663 0.06094 0.07249 0.10365 0.10603 0.11543 0.14099 0.15971 0.15993 0.16023 0.17467 0.21537 0.22537 0.23757 0.24378 0.24477 0.24696 0.24963 0.25000 0.25003 0.25019 0.25360 0.25435 0.27213 0.28289 0.31675 0.31737 0.32488 0.32677 0.34179 0.34464 0.34519 0.34576 0.34647 0.41851 0.42175 0.44787 0.45794 0.46057 0.48385 0.53195 0.57201 0.61613 1.06193 RFO step: Lambda=-4.26892860D-07. 1 2 3 0.00213122 0.00000303 0.00000000 0.00000256 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.41731 3.41420 3.49541 3.57909 2.68048 2.62431 2.68113 2.35073 2.67006 2.67192 2.85589 2.08972 2.08961 2.66635 2.06662 2.66784 2.06722 2.96313 2.66984 2.66669 2.06663 1.68186 2.08579 2.09621 2.10026 1.93468 1.91212 1.91251 1.91485 1.91515 1.87353 2.08769 2.10506 2.09036 2.09099 2.09572 2.09643 2.20206 2.09599 1.98513 2.06824 2.11714 2.09780 2.09414 2.10524 2.08381 2.11681 2.07094 2.09543 1.88528 1.86292 1.92588 1.88486 1.97532 1.92549 1.55468 -1.63279 3.14157 1.02590 -1.02529 3.10746 -0.02077 0.01185 -3.11638 -3.10512 0.02615 -0.00979 3.12149 -0.00597 3.13593 2.10809 -1.03319 -2.12073 1.02117 3.14063 -0.00561 -0.01421 3.12273 0.00145 3.14018 -3.12982 0.00891 2.10868 -0.00618 -2.12023 -1.03320 3.13512 1.02108 -0.00328 3.13415 -3.14009 -0.00266 -3.14090 0.00474 0.00352 -3.13402 0.00006 0.00007 -0.00006 -0.00009 -0.00002 0.00046 -0.00001 -0.00015 -0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00000 -0.00003 0.00000 -0.00003 -0.00006 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00012 -0.00004 -0.00008 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00007 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00015 -0.00006 -0.00027 0.00005 0.00052 0.00008 0.00002 -0.00007 0.00004 0.00027 0.00000 0.00004 -0.00012 0.00005 -0.00013 0.00002 0.00027 0.00003 -0.00007 0.00001 0.00010 -0.00003 0.00010 -0.00007 0.00034 -0.00021 -0.00009 -0.00013 -0.00001 0.00009 0.00009 -0.00004 -0.00005 -0.00001 0.00008 -0.00007 0.00035 -0.00016 -0.00019 0.00001 0.00004 -0.00004 0.00007 -0.00003 -0.00004 0.00003 0.00001 -0.00004 -0.00003 0.00019 0.00004 -0.00008 -0.00025 0.00015 0.00128 0.00143 -0.00124 -0.00116 -0.00109 0.00002 -0.00018 -0.00013 -0.00034 -0.00019 -0.00013 -0.00004 0.00002 -0.00055 -0.00092 -0.00067 -0.00105 -0.00065 -0.00102 -0.00017 0.00014 0.00004 0.00034 0.00020 0.00010 0.00014 0.00004 -0.00197 -0.00178 -0.00162 -0.00162 -0.00143 -0.00126 0.00017 0.00033 -0.00015 0.00002 -0.00002 -0.00019 0.00007 -0.00009 0.00002 0.00004 -0.00019 -0.00011 -0.00015 0.00040 -0.00010 -0.00017 0.00000 -0.00001 -0.00032 0.00000 -0.00001 0.00005 -0.00005 0.00007 0.00000 -0.00021 -0.00013 0.00002 0.00000 0.00000 -0.00011 0.00002 0.00008 -0.00007 0.00002 0.00038 -0.00019 -0.00022 0.00010 -0.00011 0.00005 0.00006 -0.00002 0.00009 -0.00007 0.00016 0.00007 -0.00024 -0.00002 -0.00004 0.00007 -0.00006 0.00001 0.00005 -0.00004 -0.00001 0.00004 0.00005 0.00001 -0.00007 -0.00002 -0.00019 0.00023 0.00174 0.00139 0.00162 0.00190 0.00155 -0.00011 -0.00021 0.00024 0.00014 0.00029 -0.00025 -0.00007 -0.00060 -0.00125 -0.00138 -0.00141 -0.00153 -0.00154 -0.00166 0.00018 -0.00012 0.00028 -0.00002 -0.00022 -0.00026 0.00031 0.00028 -0.00237 -0.00226 -0.00227 -0.00226 -0.00214 -0.00215 0.00001 -0.00048 0.00033 -0.00016 -0.00014 0.00034 -0.00011 0.00037 0.00012 0.00019 -0.00024 -0.00037 -0.00010 0.00092 -0.00002 -0.00015 -0.00006 0.00003 -0.00005 0.00000 0.00002 -0.00007 0.00000 -0.00007 0.00001 0.00006 -0.00010 -0.00005 0.00001 0.00010 -0.00014 0.00012 0.00001 0.00027 -0.00019 0.00028 -0.00032 -0.00023 0.00018 -0.00002 0.00001 0.00001 -0.00003 0.00017 -0.00014 0.00051 -0.00009 -0.00042 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00020 -0.00004 -0.00010 -0.00043 0.00038 0.00302 0.00282 0.00039 0.00074 0.00046 -0.00009 -0.00039 0.00011 -0.00020 0.00010 -0.00038 -0.00010 -0.00058 -0.00180 -0.00230 -0.00208 -0.00258 -0.00218 -0.00268 0.00002 0.00002 0.00032 0.00032 -0.00002 -0.00016 0.00045 0.00032 -0.00435 -0.00404 -0.00389 -0.00388 -0.00357 -0.00342 0.00018 -0.00015 0.00018 -0.00015 -0.00017 0.00015 -0.00003 0.00028 3.41743 3.41439 3.49517 3.57872 2.68039 2.62523 2.68110 2.35057 2.67000 2.67194 2.85584 2.08972 2.08964 2.66628 2.06661 2.66778 2.06723 2.96319 2.66974 2.66664 2.06663 1.68197 2.08565 2.09633 2.10027 1.93495 1.91192 1.91279 1.91452 1.91493 1.87371 2.08768 2.10507 2.09037 2.09096 2.09589 2.09628 2.20258 2.09590 1.98471 2.06822 2.11713 2.09783 2.09415 2.10522 2.08381 2.11680 2.07095 2.09543 1.88529 1.86312 1.92584 1.88477 1.97488 1.92587 1.55770 -1.62997 -3.14123 1.02664 -1.02483 3.10737 -0.02116 0.01195 -3.11658 -3.10502 0.02577 -0.00989 3.12090 -0.00777 3.13363 2.10602 -1.03577 -2.12291 1.01849 3.14065 -0.00559 -0.01389 3.12305 0.00143 3.14003 -3.12936 0.00924 2.10434 -0.01022 -2.12411 -1.03707 3.13155 1.01766 -0.00310 3.13401 -3.13991 -0.00280 -3.14107 0.00489 0.00348 -3.13374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000462 0.000057 0.007293 0.002131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.298667e-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 R21 1 2 3 3 4 5 6 7 8 8 9 9 9 10 10 11 11 12 13 14 14 13 15 8 9 16 16 16 12 10 11 12 17 18 13 19 14 20 16 15 15 21 1.8084 1.8067 1.8497 1.894 1.4185 1.3887 1.4188 1.244 1.4129 1.4139 1.5113 1.1058 1.1058 1.411 1.0936 1.4118 1.0939 1.568 1.4128 1.4112 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 8 3 3 10 3 3 3 12 12 17 8 8 13 8 8 14 7 7 9 1 1 10 11 11 15 2 2 13 4 4 4 5 5 6 3 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 10 11 11 12 17 18 17 18 18 13 19 19 14 20 20 9 16 16 10 15 15 15 21 21 13 14 14 5 6 12 6 12 12 96.3637 119.5071 120.1041 120.3363 110.8489 109.5561 109.5785 109.7125 109.7303 107.3452 119.616 120.6108 119.7687 119.8049 120.0761 120.1163 126.1689 120.0915 113.7396 118.5014 121.3031 120.195 119.9853 120.6212 119.3933 121.2841 118.6564 120.0591 108.0184 106.7375 110.3448 107.9947 113.1774 110.3224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 9 9 8 8 8 3 3 11 11 3 3 10 10 3 3 17 17 18 18 8 8 19 19 8 8 20 20 7 7 7 9 9 9 1 1 10 10 11 11 21 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 10 11 12 17 18 13 19 13 19 14 20 14 20 7 16 7 16 7 16 1 15 1 15 15 21 15 21 4 5 6 4 5 6 2 14 2 14 2 13 2 89.0765 -93.5517 -180.0012 58.7797 -58.745 178.0444 -1.1901 0.6789 -178.5556 -177.9105 1.4983 -0.5608 178.848 -0.342 179.6756 120.7849 -59.1975 -121.5087 58.5089 179.9449 -0.3217 -0.814 178.9194 0.0833 179.9193 -179.3253 0.5108 120.8185 -0.3541 -121.48 -59.1979 179.6294 58.5035 -0.188 179.5736 -179.9138 -0.1521 -179.9604 0.2718 0.2015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.0619095999999 AuxInfo=1/0/N:11,14,10,9,8,15,13,12,16,2,1,4,5,6,7,3/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,15.1/rA:21ClClSFFFO1C3CC3C3C3C3C3C3CHHHHH/rB:;;;;;;s3;s3;s8;s8;s7s9;s1s10;s11;s2s13s14;s4s5s6s12;s9;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.106413 0.000000 5.420124 6.245943 0.000000 7.970749 9.405788 4.674236 0.000000 9.437720 10.607026 5.040032 2.121247 0.000000 8.594806 9.339866 4.651666 2.122023 2.121585 0.000000 7.844041 8.912794 2.762964 3.349894 2.688900 3.326394 0.000000 3.980490 4.484728 1.762830 5.676685 6.454556 5.634300 4.458938 0.000000 5.902198 6.890505 1.821007 3.008259 3.746412 3.037523 2.399974 2.765846 0.000000 2.693170 4.000423 2.735103 5.995236 7.109788 6.363163 5.271088 1.396574 3.446781 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-0.02194 0.00317 -0.00465 0.00443 -0.03764 -0.01214 0.01380 -0.00054 -0.18495 -0.01598 -0.08079 0.24494 0.02522 0.06067 0.00940 0.14692 -0.58031 0.29968 0.60598 0.10015 -0.22176 0.01515 0.07396 -0.29944 -0.22052 -1.05884 -0.24042 0.25600 0.15166 -0.25182 0.29073 0.45856 0.61229 -0.06175 1.79698 -0.30109 -0.90452 -0.30745 1.55314 1.39178 0.84735 0.26042 0.19555 0.14242 -0.74013 -0.96109 -0.86049 0.71007 -0.36806 -0.12060 -0.37672 0.08016 0.08577 1.70328 -0.57537 -0.13260 1.98250 -1.79173 -0.45315 0.07569 0.28251 -1.01872 0.82958 0.73959 0.66546 0.02597 -0.01832 -0.77409 0.49543 -0.20706 -0.07140 -0.63594 -0.54396 0.69052 -0.07990 0.01513 0.66563 0.77621 0.91214 0.85076 0.05257 -0.33745 -0.07969 -0.38695 1.78664 0.00776 -0.22713 -0.58422 0.11685 1.42931 -1.92935 1.54423 1.02595 1.83743 2.91641 -0.09778 -0.05665 -0.06074 -0.02725 0.05984 0.00127 0.09042 -0.00059 0.03429 -0.05111 0.00005 0.06226 0.07314 -0.04318 -0.21499 0.15731 -0.04027 0.03657 0.01116 0.02226 -0.16179 -0.04599 -0.05189 0.01355 0.08875 -0.00109 -0.00265 -0.00300 0.00185 -0.00941 -0.04602 0.03053 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22403 0.97456 1.00951 1.09229 0.91824 1.79868 1.78792 1.80226 0.22707 0.22800 0.22725 0.87831 0.74107 0.91864 0.82980 0.61531 0.93603 0.74382 1.22403 0.97452 1.00964 1.09169 0.91814 1.78530 1.80375 1.79980 0.22817 0.22670 0.22746 0.70814 0.94259 0.88720 0.55980 0.92793 0.88715 0.74104 1.22735 0.97767 1.00759 1.07748 0.88692 1.78938 1.80818 1.79943 0.21183 0.20909 0.21086 0.59181 0.82958 0.71309 0.23151 0.78514 0.58686 1.13096 0.86128 1.02932 0.89472 1.41654 1.12629 1.40280 0.49718 0.28767 0.48644 1.13096 0.86125 1.03165 0.88938 1.14203 1.41080 1.39266 0.30171 0.48755 0.46570 1.13096 0.86128 1.02942 0.89450 1.41541 1.37586 1.15422 0.49730 0.46463 0.30894 1.13253 0.85909 0.98663 0.84407 1.34251 0.97380 1.06770 0.37991 0.28125 0.21547 1.17431 0.81402 0.74285 0.59234 0.87091 0.92272 0.83621 0.02669 0.07373 0.17889 1.17418 0.81415 0.71534 0.81638 0.85401 0.94180 0.92148 0.08245 0.26194 0.20011 1.17437 0.81399 0.75418 0.49988 0.88302 0.92314 0.81941 -0.02624 0.15407 0.20161 1.17439 0.81403 0.75680 0.51598 0.90164 0.92328 0.79442 0.01928 0.18148 0.15135 1.17452 0.81392 0.79807 0.31030 0.93006 0.74549 0.83300 0.07024 0.11105 0.06309 1.17433 0.81390 0.74918 0.60487 0.91211 0.82753 0.87279 0.02285 -0.05120 0.16067 1.17437 0.81406 0.75573 0.49706 0.90472 0.90338 0.81705 0.02719 0.07409 0.20731 1.17433 0.81392 0.74905 0.61946 0.81516 0.94224 0.85397 -0.00932 0.02408 0.16056 1.17466 0.81376 0.82976 0.24968 0.83512 0.74511 0.79358 0.09335 0.07723 0.08572 0.49529 0.19006 0.49560 0.19333 0.50956 0.20778 0.51246 0.21793 0.51144 0.22298 1.9337 0.3942 1.6765 2.5894 -131.7086 -107.7575 -116.2606 5.5783 -1.5205 5.8683 -13.1330 10.8181 2.3149 5.5783 -1.5205 5.8683 -161.3011 27.8321 19.9298 -54.8834 21.3934 11.1508 -55.9345 0.6442 10.0197 -2.0006 -8405.7385 -863.2379 -596.5593 141.6966 -98.1167 117.2789 18.7274 -112.8551 -0.1607 -1454.2296 -1457.3733 -244.8297 40.8574 -22.1337 50.0194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.0619095999999 AuxInfo=1/0/N:11,14,10,9,8,15,13,12,16,2,1,4,5,6,7,3/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,15.1/rA:21ClClSFFFO1C3CC3C3C3C3C3C3CHHHHH/rB:;;;;;;s3;s3;s8;s8;s7s9;s1s10;s11;s2s13s14;s4s5s6s12;s9;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290583 0.000000 5.582716 6.475292 0.000000 7.739138 9.109670 4.738593 0.000000 9.513852 10.648935 5.279300 2.271386 0.000000 8.520180 9.094398 4.739343 2.276865 2.271321 0.000000 8.103892 9.251504 3.018246 3.406237 2.745620 3.410355 0.000000 4.095385 4.626276 1.849692 5.550765 6.587963 5.545667 4.720124 0.000000 6.062326 6.984919 1.893972 2.987467 3.806635 2.980817 2.459739 2.790178 0.000000 2.774188 4.123697 2.827049 5.850236 7.236320 6.304186 5.520381 1.412937 3.545914 0.000000 4.632490 4.096979 2.836205 6.388392 7.300252 5.930732 5.554110 1.413917 3.604277 2.452265 0.000000 7.427117 8.495091 2.812203 2.453007 2.470088 2.452947 1.243950 4.185630 1.511271 4.932501 4.985763 0.000000 1.808364 2.812703 4.143779 6.893925 8.433391 7.281019 6.870905 2.440833 4.743598 1.410973 2.824396 6.198122 0.000000 4.124580 2.775048 4.152281 7.357971 8.490822 6.964102 6.900155 2.444701 4.790283 2.829299 1.411762 6.243121 2.446359 0.000000 2.814444 1.806719 4.668919 7.580697 8.998644 7.575203 7.468330 2.819814 5.261674 2.447875 2.444535 6.762805 1.412819 1.411153 0.000000 8.235529 9.283660 4.266980 1.418451 1.388725 1.418791 2.441730 5.361997 2.578882 5.985879 6.058169 1.568023 7.124502 7.188065 7.659456 0.000000 6.295151 6.715305 2.492414 3.341883 4.100852 2.653556 3.165183 2.928491 1.105834 3.853417 3.311728 2.152722 4.839525 4.424877 5.077928 2.818064 0.000000 5.437267 6.718911 2.492683 2.655639 4.101004 3.322482 3.168918 2.928474 1.105776 3.235234 3.913760 2.152905 4.361724 4.888131 5.072487 2.812858 1.781772 0.000000 2.888686 4.984927 2.957508 5.570634 7.018922 6.393940 5.316729 2.183118 3.601161 1.093606 3.446010 4.806680 2.172342 3.922767 3.436561 5.848713 4.176476 3.111943 0.000000 5.726275 4.952016 2.963048 6.525849 7.124031 5.713917 5.367227 2.178556 3.691400 3.442577 1.093923 4.891631 3.918258 2.177046 3.436484 5.968108 3.237391 4.267506 4.349805 0.000000 4.982804 2.884542 5.018083 8.140553 9.176538 7.506431 7.660192 3.440583 5.598962 3.922840 2.182174 7.004842 3.432986 1.093611 2.168455 7.889478 5.080016 5.784202 5.016247 2.517708 0.000000 0.7621053 0.1301589 0.1276592 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= 179 179 179 179 179 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 7021 NPrTT= 34801 LenC2= 5609 LenP2D= 17656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.14D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 176 176 176 176 176 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2037.46191590333 -2037.37142505937 0.090490843952 -2037.70530204680 -0.333876987429 -2037.68088499781 0.024417048992 -2037.77004491584 -0.089159918028 -2037.77321155683 -0.003166640994 -2037.77356230724 -0.000350750404 -2037.77358956097 -0.000027253732 -2037.77359098219 -0.000001421220 -2037.77360786778 -0.000016885588 -2037.77360807510 -0.000000207327 -2037.77360782579 0.000000249313 -2037.77360820378 -0.000000377986 -2037.77360820639 -0.000000002614 -2037.77360820644 -0.000000000054 -2037.77360820652 -0.000000000075 -2037.77360820650 0.000000000020 -2037.77360821 17 2.032550016406e+03 -7.606496346397e+03 2.145476507402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739238. IVT= 133828 IEndB= 133828 NGot= 939524096 MDV= 760492199 LenX= 760492199 LenY= 760454122 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.60764068e-01 1.55083791e-01 6.59590310e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 16 9 9 9 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.021581078 -0.043477945 -0.008561835 0.045181852 -0.001006759 0.018760771 -0.008681528 0.018659010 -0.034167429 0.021916375 -0.070666565 0.000574987 -0.053978733 0.017100472 -0.036353378 0.015240899 0.038459654 0.061251911 -0.021136987 0.037424363 -0.064857847 0.006160025 -0.002881592 0.005759839 0.006836195 -0.010069384 0.016130513 0.002770974 -0.004622248 -0.000249498 0.002468286 0.010290248 0.005315027 -0.000748561 -0.040730861 0.067330265 -0.017473148 0.022586051 0.002467260 0.000383232 0.006934625 0.002684982 -0.025386013 0.005779229 -0.008442111 0.013427846 0.013574490 -0.023217512 -0.004001872 0.000275154 -0.002616545 -0.004360891 0.001852622 -0.000995909 -0.000199247 0.000380039 -0.000747124 -0.001409202 -0.000224574 -0.000890904 0.001409420 0.000363971 0.000824536 0.070666565 0.024354009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2037.81018811033 -2037.81121677168 -0.001028661353 -2037.81122099876 -0.000004227080 -2037.81121969942 0.000001299340 -2037.81122554205 -0.000005842629 -2037.81124079364 -0.000015251588 -2037.81124099267 -0.000000199032 -2037.81124063970 0.000000352976 -2037.81124108982 -0.000000450127 -2037.81124110239 -0.000000012564 -2037.81124110291 -0.000000000522 -2037.81124110303 -0.000000000121 -2037.81124110304 -0.000000000008 -2037.81124110 13 2.030982296159e+03 -7.535358343688e+03 2.110905406214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739238. IVT= 133828 IEndB= 133828 NGot= 939524096 MDV= 760492199 LenX= 760492199 LenY= 760454122 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729912 -100.729527 -88.120346 -24.337488 -24.336205 -24.336148 -18.830751 -10.181627 -10.062968 -10.003618 -10.003319 -9.978558 -9.975281 -9.955838 -9.954307 -9.951105 -9.208805 -9.208414 -7.720754 -7.034986 -7.034616 -7.020790 -7.020365 -7.020056 -7.019686 -5.744500 -5.739862 -5.728694 -1.223427 -1.148751 -1.143399 -1.029328 -0.857409 -0.803170 -0.800157 -0.771630 -0.728042 -0.708585 -0.689382 -0.641750 -0.594363 -0.582786 -0.555978 -0.549300 -0.545806 -0.501914 -0.486420 -0.470105 -0.459133 -0.441532 -0.433099 -0.419825 -0.419611 -0.417826 -0.416894 -0.395872 -0.393053 -0.392182 -0.389859 -0.378762 -0.374820 -0.366648 -0.361319 -0.333337 -0.320477 -0.309783 -0.301606 -0.282506 -0.272238 -0.259345 -0.245553 -0.230805 -0.141856 -0.089058 -0.081314 -0.064964 -0.029880 -0.016412 0.003561 0.012671 0.033262 0.035729 0.050791 0.066875 0.100514 0.114449 0.119300 0.125197 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-0.32180 -0.04465 1.22431 0.00624 -1.81321 -1.86266 0.79833 2.03221 2.89530 -0.06444 0.03778 -0.05422 -0.02739 0.06975 0.01250 0.09425 0.03594 -0.00318 -0.00360 -0.03809 0.06017 0.07731 -0.04442 -0.22783 0.15697 -0.04232 0.04149 0.01525 0.01582 -0.16113 -0.03447 -0.05057 0.02655 0.08401 0.00063 0.00223 -0.00232 0.00193 -0.01002 -0.04832 0.03044 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22400 0.97490 1.00985 1.09444 0.92272 1.79853 1.78630 1.80238 0.22749 0.22859 0.22746 0.87133 0.71430 0.91748 0.86238 0.64137 0.95012 0.74385 1.22400 0.97486 1.00993 1.09422 0.92117 1.78542 1.80350 1.79831 0.22865 0.22703 0.22783 0.70304 0.93557 0.86508 0.62386 0.94738 0.87620 0.74109 1.22728 0.97866 1.00722 1.08383 0.89667 1.78772 1.80951 1.79679 0.21249 0.20913 0.21151 0.56349 0.84265 0.67467 0.26962 0.84102 0.56433 1.13105 0.86122 1.03234 0.91281 1.39484 1.11070 1.39817 0.49657 0.33083 0.49284 1.13104 0.86119 1.03548 0.90499 1.10390 1.40815 1.39671 0.31079 0.49156 0.47903 1.13105 0.86123 1.03225 0.91286 1.40811 1.33555 1.16016 0.50377 0.46230 0.35496 1.13262 0.85902 0.98963 0.86704 1.31999 0.95909 1.06455 0.38130 0.31039 0.23639 1.17443 0.81404 0.74030 0.61125 0.83693 0.90431 0.82550 0.06851 0.08296 0.16894 1.17426 0.81416 0.71364 0.82501 0.83844 0.94279 0.89564 0.07952 0.26227 0.19543 1.17440 0.81401 0.75607 0.51671 0.86666 0.91351 0.83048 -0.02812 0.15131 0.20119 1.17442 0.81407 0.75754 0.52399 0.88289 0.91771 0.80398 0.03466 0.18578 0.12711 1.17462 0.81393 0.79943 0.33850 0.91588 0.71851 0.82717 0.04637 0.13111 0.05280 1.17446 0.81394 0.74467 0.65335 0.88371 0.79408 0.86801 0.03348 -0.03741 0.11769 1.17439 0.81409 0.75686 0.50888 0.88565 0.89463 0.83171 0.03902 0.06952 0.20392 1.17446 0.81396 0.74449 0.67077 0.78582 0.92369 0.83511 0.02217 0.00377 0.12471 1.17492 0.81371 0.82406 0.31942 0.76924 0.71760 0.78918 0.08104 0.07320 0.08300 0.49743 0.19075 0.49758 0.19029 0.50784 0.20527 0.51136 0.22079 0.50932 0.22378 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S F F F O C C C C C C C C C H H H H H 0.002519 0.010096 0.282308 -0.161393 -0.122854 -0.162228 -0.120015 -0.227172 -0.741163 -0.196220 -0.222154 0.181679 -0.045984 -0.178679 -0.098948 0.354631 0.311820 0.312133 0.286884 0.267841 0.266900 0.00000 5.90478766e-01 4.16423895e-01 5.78503284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5008 1.0584 1.4704 2.3526 -132.9854 -108.5191 -117.4155 5.7571 -2.1827 6.1499 -13.3454 11.1209 2.2245 5.7571 -2.1827 6.1499 -180.7028 38.6221 17.4321 -57.6119 26.7297 13.2872 -52.7015 4.7355 9.0351 -0.4209 -8397.8340 -918.6112 -768.6040 199.2944 -162.6304 160.4344 31.6293 -163.4704 11.1469 -1461.6428 -1489.7770 -279.6003 45.6142 -36.0592 68.0293 0 -2037.8112411 7.808E-9 1.055E-4 -9.9219653,8.2681093,1.653856,4.2802857,-1.6227856,4.5722998 C01 [X(C9H5Cl2F3O1S1)] 0.5904788 0.4164239 0.5785033 @ 0.000023367 -0.000048041 -0.000033691 0.000064618 -0.000018011 0.000021505 0.000013850 -0.000040380 0.000116283 -0.000015584 0.000014823 -0.000032751 -0.000440301 0.000043076 -0.000136549 -0.000028011 -0.000013620 0.000003735 -0.000006075 -0.000063205 0.000153654 0.000012563 -0.000010646 -0.000000860 0.000024161 -0.000000086 -0.000021671 0.000004359 0.000008399 -0.000022587 -0.000019014 -0.000018935 0.000008771 -0.000032102 0.000113246 -0.000190700 -0.000049466 0.000123921 0.000022651 0.000012654 -0.000026373 -0.000002011 -0.000118025 -0.000018560 -0.000063681 0.000549452 -0.000062829 0.000181471 -0.000003466 0.000026511 -0.000014842 -0.000014606 -0.000013978 -0.000006753 -0.000000685 0.000008014 -0.000010185 0.000021389 0.000007219 0.000019044 0.000000919 -0.000010543 0.000009166 284.0619095999999 AuxInfo=1/0/N:11,14,10,9,8,15,13,12,16,2,1,4,5,6,7,3/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,15.1/rA:21ClClSFFFO1C3CC3C3C3C3C3C3CHHHHH/rB:;;;;;;s3;s3;s8;s8;s7s9;s1s10;s11;s2s13s14;s4s5s6s12;s9;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000185198 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H5Cl2F3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.0619095999999 0 1 AuxInfo=1/0/N:11,14,10,9,8,15,13,12,16,2,1,4,5,6,7,3/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,15.1/rA:21ClClSFFFO1C3CC3C3C3C3C3C3CHHHHH/rB:;;;;;;s3;s3;s8;s8;s7s9;s1s10;s11;s2s13s14;s4s5s6s12;s9;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6279.inp" -scrdir="/scratch/" chk=000185198-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 000185198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 32 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 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 3 3 0 1 1 1 0 0 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 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| 0.000575 0.000108 0.072042 0.019232 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.257297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.6594046678 194 440 194 72 72 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 21 21 21 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 0 284.0619095999999 AuxInfo=1/0/N:11,14,10,9,8,15,13,12,16,2,1,4,5,6,7,3/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,15.1/rA:21ClClSFFFO1C3CC3C3C3C3C3C3CHHHHH/rB:;;;;;;s3;s3;s8;s8;s7s9;s1s10;s11;s2s13s14;s4s5s6s12;s9;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290583 0.000000 5.582716 6.475292 0.000000 7.739139 9.109670 4.738594 0.000000 9.513852 10.648935 5.279301 2.271386 0.000000 8.520180 9.094398 4.739343 2.276865 2.271322 0.000000 8.103892 9.251504 3.018246 3.406237 2.745619 3.410355 0.000000 4.095385 4.626276 1.849692 5.550765 6.587963 5.545666 4.720123 0.000000 6.062326 6.984919 1.893972 2.987467 3.806636 2.980817 2.459739 2.790177 0.000000 2.774189 4.123697 2.827049 5.850236 7.236320 6.304185 5.520380 1.412936 3.545914 0.000000 4.632490 4.096979 2.836205 6.388392 7.300252 5.930731 5.554109 1.413917 3.604276 2.452264 0.000000 7.427116 8.495090 2.812203 2.453007 2.470088 2.452947 1.243950 4.185630 1.511271 4.932501 4.985763 0.000000 1.808364 2.812703 4.143780 6.893925 8.433392 7.281019 6.870904 2.440833 4.743598 1.410974 2.824396 6.198122 0.000000 4.124580 2.775047 4.152281 7.357972 8.490822 6.964101 6.900155 2.444702 4.790284 2.829299 1.411763 6.243121 2.446359 0.000000 2.814445 1.806719 4.668919 7.580697 8.998644 7.575202 7.468330 2.819814 5.261674 2.447876 2.444535 6.762805 1.412819 1.411152 0.000000 8.235528 9.283659 4.266980 1.418451 1.388726 1.418792 2.441729 5.361997 2.578881 5.985878 6.058168 1.568023 7.124502 7.188064 7.659455 0.000000 6.295152 6.715305 2.492414 3.341883 4.100852 2.653556 3.165182 2.928491 1.105834 3.853416 3.311728 2.152722 4.839525 4.424878 5.077928 2.818063 0.000000 5.437267 6.718911 2.492684 2.655639 4.101004 3.322482 3.168917 2.928473 1.105776 3.235234 3.913760 2.152905 4.361724 4.888131 5.072487 2.812857 1.781773 0.000000 2.888686 4.984926 2.957509 5.570635 7.018923 6.393940 5.316728 2.183118 3.601161 1.093606 3.446010 4.806680 2.172342 3.922767 3.436561 5.848713 4.176477 3.111943 0.000000 5.726276 4.952016 2.963048 6.525850 7.124031 5.713916 5.367227 2.178556 3.691400 3.442577 1.093924 4.891631 3.918259 2.177046 3.436484 5.968108 3.237391 4.267507 4.349805 0.000000 4.982804 2.884542 5.018083 8.140553 9.176539 7.506431 7.660191 3.440583 5.598962 3.922840 2.182174 7.004842 3.432986 1.093611 2.168455 7.889478 5.080016 5.784203 5.016247 2.517708 0.000000 C9H5Cl2F3OS 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 0 284.0619095999999 AuxInfo=1/0/N:11,14,10,9,8,15,13,12,16,2,1,4,5,6,7,3/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,15.1/rA:21ClClSFFFO1C3CC3C3C3C3C3C3CHHHHH/rB:;;;;;;s3;s3;s8;s8;s7s9;s1s10;s11;s2s13s14;s4s5s6s12;s9;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7621052 0.1301589 0.1276592 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= 7021 NPrTT= 34801 LenC2= 5609 LenP2D= 17656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.14D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 179 179 179 179 179 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2037.49831090015 -2037.58099182437 -0.082680924217 -2037.70062398941 -0.119632165037 -2036.70013313023 1.000490859172 -2037.68381696937 -0.983683839138 -2037.81031832305 -0.126501353674 -2037.81104861554 -0.000730292491 -2037.81119419141 -0.000145575869 -2037.81121730811 -0.000023116709 -2037.81122106283 -0.000003754714 -2037.81125405202 -0.000032989189 -2037.81125404082 0.000000011198 -2037.81125396886 0.000000071956 -2037.81125434654 -0.000000377674 -2037.81125439330 -0.000000046760 -2037.81125439355 -0.000000000253 -2037.81125439363 -0.000000000081 -2037.81125439366 -0.000000000031 -2037.81125439 18 2.030982187957e+03 -7.535358056667e+03 2.110905209649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739550. IVT= 134140 IEndB= 134140 NGot= 939524096 MDV= 760491887 LenX= 760491887 LenY= 760453810 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= 18915 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182612051. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.33D-14 1.52D-09 XBig12= 3.34D+02 9.58D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.33D-14 1.52D-09 XBig12= 4.73D+01 2.25D+00. 63 vectors produced by pass 2 Test12= 1.33D-14 1.52D-09 XBig12= 4.98D-01 1.00D-01. 63 vectors produced by pass 3 Test12= 1.33D-14 1.52D-09 XBig12= 1.61D-03 5.20D-03. 63 vectors produced by pass 4 Test12= 1.33D-14 1.52D-09 XBig12= 6.02D-07 6.93D-05. 16 vectors produced by pass 5 Test12= 1.33D-14 1.52D-09 XBig12= 4.92D-11 9.66D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.52D-09 XBig12= 1.69D-14 3.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 334 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.404 -15.408 118.962 -24.471 -9.774 97.777 322.734 -43.018 235.759 -64.464 -22.594 190.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT953.900S 2017-10-10T23:56:41.000+02:00 -100.72992 -100.72953 -88.12035 -24.33748 -24.33620 -24.33615 -18.83075 -10.18163 -10.06297 -10.00362 -10.00332 -9.97856 -9.97528 -9.95584 -9.95431 -9.95111 -9.20881 -9.20842 -7.72076 -7.03499 -7.03462 -7.02079 -7.02037 -7.02006 -7.01969 -5.74450 -5.73986 -5.72870 -1.22343 -1.14875 -1.14340 -1.02933 -0.85741 -0.80317 -0.80016 -0.77163 -0.72804 -0.70859 -0.68938 -0.64175 -0.59437 -0.58279 -0.55598 -0.54930 -0.54580 -0.50191 -0.48642 -0.47011 -0.45913 -0.44153 -0.43310 -0.41983 -0.41961 -0.41783 -0.41690 -0.39587 -0.39305 -0.39218 -0.38986 -0.37876 -0.37482 -0.36665 -0.36132 -0.33334 -0.32048 -0.30979 -0.30161 -0.28251 -0.27224 -0.25935 -0.24556 -0.23081 -0.14186 -0.08906 -0.08132 -0.06497 -0.02989 -0.01641 0.00356 0.01267 0.03326 0.03573 0.05079 0.06687 0.10051 0.11445 0.11930 0.12520 0.14837 0.15168 0.16657 0.18576 0.19550 0.20723 0.21444 0.23088 0.25240 0.25967 0.26495 0.27455 0.30302 0.30580 0.31166 0.32454 0.33010 0.33639 0.34434 0.34923 0.35028 0.36633 0.37269 0.39385 0.39647 0.39708 0.41067 0.41203 0.43916 0.47367 0.48201 0.48744 0.50054 0.51225 0.55325 0.57104 0.59469 0.59779 0.62268 0.63004 0.65354 0.66194 0.66973 0.67602 0.69892 0.70710 0.72080 0.73168 0.73654 0.74184 0.78204 0.78730 0.82525 0.84545 0.85859 0.86277 0.89394 0.91624 0.92403 0.92990 0.94608 0.97287 0.99057 1.01425 1.05202 1.07482 1.09850 1.10996 1.12579 1.14344 1.17794 1.21912 1.27626 1.39808 1.56308 1.74756 1.84315 2.12068 5.11330 5.14136 5.21990 5.83223 5.83530 5.86927 5.87365 5.89702 5.93360 7.41360 8.71921 8.88379 22.20369 22.25891 22.40937 22.47693 22.52951 22.56638 22.60383 22.63061 22.73624 41.45175 52.86846 52.90885 53.01248 191.66341 217.61155 217.79682 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 Cl Cl S F F F O C C C C C C C C C H H H H H 0.002519 0.010099 0.282288 -0.161385 -0.122855 -0.162220 -0.120014 -0.227135 -0.741278 -0.196223 -0.222172 0.181730 -0.046003 -0.178675 -0.098938 0.354621 0.311844 0.312164 0.286884 0.267847 0.266901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl S F F F O C C C C C C C C C 0.002519 0.010099 0.282288 -0.161385 -0.122855 -0.162220 -0.120014 -0.227135 -0.117270 0.090661 0.045675 0.181730 -0.046003 0.088226 -0.098938 0.354621 0.00000 -5.93661802e-01 -4.19365701e-01 5.73118366e-01 2.01404124e+02 -1.54077455e+01 1.18962289e+02 -2.44714685e+01 -9.77399469e+00 9.77766536e+01 -0.0024 -0.0014 -0.0011 3.0099 4.5687 8.2357 12.1205 13.8695 31.0437 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 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 10.6601 13.3831 31.0256 47.6112 61.9514 95.3559 135.2983 164.9421 183.9940 193.1972 205.7726 213.9649 286.6510 315.7391 334.3450 375.0854 376.1830 428.0432 429.4388 442.4449 495.6371 530.6522 556.6749 560.6571 617.2536 657.8814 694.4164 708.7421 764.0999 777.0798 826.9430 864.7634 891.4294 959.0109 993.5301 996.1176 998.3098 1068.0934 1081.1246 1117.7616 1132.3898 1140.1770 1170.8640 1241.3399 1276.0575 1345.0949 1364.5133 1406.3284 1436.6509 1559.7866 1567.0680 1664.5353 3006.9503 3065.9908 3158.8853 3169.7312 3178.7165 12.4298 17.8265 16.1042 10.6906 3.1157 9.3178 9.1881 8.5824 17.3423 17.6013 11.6111 8.6103 11.1985 14.2188 10.4290 13.5998 8.7768 7.7292 8.5965 3.1625 14.5186 9.8515 2.9625 5.5342 13.3061 7.4451 4.0921 9.1396 8.5639 6.5305 1.3622 1.9782 1.4169 1.3455 8.5570 5.7684 5.2341 10.5074 2.2376 3.4067 1.1743 1.3763 4.1856 1.2949 1.7670 3.6830 6.6165 1.0929 2.4238 8.3116 7.1241 10.9859 1.0576 1.1022 1.0890 1.0930 1.0975 0.0008 0.0019 0.0091 0.0143 0.0070 0.0499 0.0991 0.1376 0.3459 0.3871 0.2897 0.2322 0.5421 0.8352 0.6869 1.1273 0.7318 0.8344 0.9341 0.3647 2.1014 1.6344 0.5409 1.0249 2.9869 1.8985 1.1626 2.7049 2.9459 2.3234 0.5488 0.8716 0.6634 0.7291 4.9766 3.3723 3.0735 7.0626 1.5409 2.5077 0.8872 1.0542 3.3808 1.1757 1.6952 3.9261 7.2583 1.2735 2.9475 11.9142 10.3075 17.9338 5.6341 6.1046 6.4025 6.4704 6.5339 0.2015 0.0422 0.4113 2.6395 6.7909 0.2116 0.4428 0.9491 0.5357 0.7322 7.0237 1.0801 0.9050 2.8457 4.5167 3.4674 4.8943 4.9078 0.4292 10.1592 6.5597 10.0209 0.2427 5.5044 39.3545 12.0956 2.8334 20.0044 22.3510 26.3811 28.4460 29.1903 14.9066 0.2132 191.8316 151.1050 71.6855 159.9474 4.0007 52.2568 3.8248 1.9265 111.0103 2.3439 7.8668 14.0563 10.1439 53.3345 106.2804 17.8914 2.3746 124.2541 18.2141 0.0464 0.5269 0.1626 1.1928 17 17 16 9 9 9 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.23 0.14 0.25 -0.06 -0.01 -0.13 0.01 -0.16 0.06 -0.06 0.12 -0.22 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