Gaussian 09 GINC-KIMIK2066 CBGUSER 000095666 EM64L-G09RevD.01 20-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 239.01449999999988 0 1 AuxInfo=1/0/N:12,14,11,8,15,13,7,9,10,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:21ClClO1O1NNCC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s7;s3s6s7;s4s5s6;s8;s8;s1s11;s12;s2s13s14;s7;s5;s6;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16372.inp" -scrdir="/scratch/" chk=000095666.chk nprocshared=4 mem=3GB #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 000095666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 12 13 14 14 13 15 9 10 7 10 17 9 10 18 8 9 16 11 12 13 19 14 20 15 15 21 1.729 1.7286 1.2234 1.2233 1.443 1.3965 1.0153 1.3746 1.3775 1.0135 1.4914 1.519 1.0947 1.3949 1.3949 1.3947 1.0877 1.3948 1.0868 1.3948 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 7 7 10 9 9 10 5 5 5 8 8 9 7 7 11 3 3 6 4 4 5 8 8 13 8 8 14 1 1 11 12 12 15 2 2 13 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 17 17 10 18 18 8 9 16 9 16 16 11 12 12 6 7 7 5 6 6 13 19 19 14 20 20 11 15 15 15 21 21 13 14 14 112.545 124.0387 123.3832 111.4396 124.2992 124.259 111.7735 100.8666 108.1791 112.0967 113.5979 109.5326 120.0197 119.9852 119.9951 126.6263 125.0272 108.3465 126.3797 126.8405 106.7796 120.0041 120.4172 119.5787 119.9996 120.7724 119.2281 117.8464 122.1548 119.9988 119.9976 119.0185 120.9839 122.171 117.8241 120.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 10 17 17 17 7 7 17 17 10 10 18 18 9 9 18 18 5 5 9 9 16 16 5 5 8 8 16 16 7 7 12 12 7 7 11 11 8 8 19 19 8 8 20 20 1 1 11 11 12 12 21 21 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 9 16 8 9 16 4 6 4 6 3 7 3 7 4 5 4 5 11 12 11 12 11 12 3 6 3 6 3 6 13 19 13 19 14 20 14 20 1 15 1 15 15 21 15 21 2 14 2 14 2 13 2 13 -120.7508 -1.4665 113.4546 61.2817 -179.434 -64.5129 -179.1266 1.016 -1.1437 178.9989 179.1772 -0.9191 -0.3031 179.6007 -179.8694 -0.0128 -0.3889 179.4677 57.265 -122.7338 -55.1471 124.8541 -179.9762 0.025 -178.6902 1.4041 -59.6392 120.4552 67.4071 -112.4985 179.9909 -0.0401 -0.0103 179.9587 -179.997 -0.0105 0.0042 179.9907 -179.9362 0.006 0.0945 -179.9633 0.0062 -179.9949 -179.9806 0.0184 -0.1002 179.9441 179.9601 0.0044 -179.9681 -0.0105 0.033 179.9906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 126 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= 6105 NPrTT= 30712 LenC2= 5392 LenP2D= 18018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.28D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00420 0.00956 0.01694 0.01746 0.01987 0.02153 0.02156 0.02157 0.02157 0.02157 0.02161 0.02162 0.02324 0.02556 0.03848 0.05583 0.06094 0.07582 0.13931 0.15291 0.15933 0.15974 0.16016 0.16236 0.20072 0.21364 0.22934 0.23851 0.24539 0.24823 0.24988 0.25060 0.25211 0.26322 0.27112 0.30261 0.32637 0.33832 0.34299 0.35127 0.35180 0.35280 0.36930 0.42328 0.42651 0.43946 0.45146 0.45508 0.45567 0.46421 0.46517 0.47099 0.47668 0.49153 0.93898 0.95872 RFO step: Lambda=-6.15290988D-07. 1 2 3 0.00215081 0.00000263 0.00000000 0.00000212 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.42036 3.41668 2.36121 2.36330 2.77117 2.63101 1.92407 2.63735 2.70959 1.92829 2.88658 2.96319 2.09484 2.67015 2.67556 2.66265 2.06773 2.66278 2.06902 2.66718 2.66663 2.06664 1.98930 2.17360 2.11705 1.98287 2.17360 2.12666 2.01424 1.77693 1.94646 1.95450 1.90124 1.86281 2.11153 2.08458 2.08654 2.23198 2.20963 1.84154 2.24670 2.20265 1.83383 2.09501 2.10379 2.08438 2.09989 2.09783 2.08535 2.06739 2.11574 2.10005 2.09405 2.10774 2.08139 2.11916 2.07322 2.09079 -2.12834 -0.00749 1.97332 1.09911 -3.06323 -1.08242 -3.12104 0.01904 -0.06221 3.07787 -3.11414 0.02007 0.01619 -3.13279 3.11552 -0.02461 -0.01515 3.12790 0.38022 -2.79644 -1.64186 1.46466 2.58498 -0.59169 3.12685 -0.00748 -0.99462 2.15424 1.08452 -2.04981 3.11317 -0.02691 0.00669 -3.13339 -3.10820 0.01751 -0.00117 3.12454 3.13614 -0.00589 -0.00696 3.13420 -0.00517 3.13865 -3.13099 0.01283 -0.00344 3.14068 3.13860 -0.00046 -3.13315 0.00598 0.00625 -3.13780 0.00006 0.00005 -0.00019 -0.00031 -0.00002 0.00004 0.00001 -0.00010 0.00013 -0.00001 -0.00011 -0.00002 0.00001 0.00012 -0.00013 -0.00005 -0.00004 0.00005 -0.00001 -0.00010 -0.00004 -0.00003 -0.00002 -0.00003 0.00005 0.00002 0.00005 -0.00006 -0.00003 0.00004 -0.00001 0.00000 0.00005 -0.00006 -0.00003 0.00001 0.00001 0.00013 -0.00014 0.00001 0.00006 -0.00002 -0.00004 -0.00006 -0.00003 0.00009 0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00006 0.00003 -0.00007 0.00004 -0.00001 0.00001 -0.00005 0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00005 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00052 0.00050 0.00001 0.00003 -0.00023 -0.00013 0.00002 0.00000 0.00018 0.00000 0.00004 0.00001 0.00005 0.00006 -0.00006 -0.00008 -0.00003 0.00001 0.00001 -0.00012 -0.00005 -0.00002 0.00004 -0.00013 -0.00012 -0.00006 0.00013 -0.00007 0.00001 0.00008 0.00025 0.00008 -0.00022 -0.00018 -0.00011 0.00000 0.00009 0.00006 0.00000 -0.00006 0.00013 -0.00011 -0.00002 -0.00017 -0.00002 0.00019 0.00002 -0.00003 0.00001 -0.00006 -0.00002 0.00008 -0.00014 0.00017 -0.00003 -0.00002 -0.00009 0.00010 -0.00099 -0.00083 -0.00090 0.00135 0.00150 0.00144 0.00052 0.00089 -0.00172 -0.00136 0.00055 0.00007 0.00051 0.00003 -0.00022 -0.00057 -0.00019 -0.00054 -0.00186 -0.00240 -0.00202 -0.00257 -0.00171 -0.00226 -0.00004 0.00043 0.00006 0.00053 -0.00028 0.00019 -0.00049 -0.00068 0.00005 -0.00014 0.00054 0.00040 0.00000 -0.00014 -0.00009 -0.00005 0.00010 0.00014 -0.00006 0.00006 0.00008 0.00020 -0.00014 0.00003 -0.00018 -0.00001 0.00023 0.00006 0.00011 -0.00005 -0.00003 -0.00003 -0.00015 -0.00026 0.00009 0.00026 0.00002 -0.00009 0.00005 0.00000 -0.00023 -0.00020 0.00005 0.00014 -0.00014 -0.00002 -0.00009 0.00008 -0.00001 -0.00014 -0.00002 -0.00006 -0.00021 -0.00023 0.00007 0.00004 0.00012 -0.00015 0.00009 0.00016 -0.00024 -0.00009 0.00039 -0.00038 0.00001 -0.00010 0.00008 0.00031 -0.00031 0.00001 0.00000 0.00001 0.00000 -0.00016 -0.00022 0.00038 0.00003 0.00005 -0.00008 -0.00011 0.00002 0.00009 -0.00010 -0.00018 0.00028 0.00011 -0.00018 0.00007 -0.00097 -0.00093 -0.00137 0.00393 0.00397 0.00352 0.00193 0.00101 -0.00280 -0.00372 -0.00155 0.00012 -0.00122 0.00045 -0.00157 -0.00068 -0.00189 -0.00100 -0.00032 -0.00085 -0.00052 -0.00105 -0.00025 -0.00078 0.00210 0.00046 0.00226 0.00061 0.00245 0.00080 -0.00051 -0.00058 0.00003 -0.00004 0.00063 0.00073 0.00010 0.00021 -0.00003 -0.00021 0.00004 -0.00014 -0.00005 -0.00011 -0.00015 -0.00021 0.00009 0.00008 0.00028 0.00027 -0.00014 -0.00013 -0.00009 -0.00008 0.00049 0.00047 -0.00014 -0.00023 -0.00014 0.00013 0.00004 -0.00010 0.00023 0.00000 -0.00019 -0.00019 0.00010 0.00020 -0.00020 -0.00010 -0.00012 0.00009 0.00000 -0.00026 -0.00007 -0.00007 -0.00017 -0.00036 -0.00004 -0.00002 0.00025 -0.00022 0.00009 0.00023 0.00001 -0.00001 0.00017 -0.00055 -0.00010 -0.00010 0.00017 0.00037 -0.00031 -0.00005 0.00013 -0.00010 -0.00003 -0.00033 -0.00024 0.00057 0.00005 0.00002 -0.00007 -0.00017 0.00000 0.00017 -0.00024 -0.00001 0.00025 0.00009 -0.00027 0.00017 -0.00195 -0.00175 -0.00227 0.00527 0.00547 0.00496 0.00246 0.00190 -0.00453 -0.00509 -0.00101 0.00019 -0.00071 0.00048 -0.00179 -0.00125 -0.00208 -0.00154 -0.00218 -0.00326 -0.00254 -0.00361 -0.00196 -0.00303 0.00206 0.00088 0.00232 0.00114 0.00217 0.00099 -0.00100 -0.00126 0.00008 -0.00018 0.00117 0.00113 0.00011 0.00006 -0.00012 -0.00026 0.00014 -0.00001 -0.00011 -0.00005 -0.00007 -0.00001 -0.00005 0.00011 0.00010 0.00026 0.00008 -0.00007 0.00003 -0.00013 3.42085 3.41715 2.36107 2.36307 2.77103 2.63114 1.92412 2.63726 2.70982 1.92830 2.88639 2.96300 2.09495 2.67036 2.67536 2.66255 2.06762 2.66287 2.06902 2.66692 2.66656 2.06657 1.98913 2.17324 2.11700 1.98285 2.17384 2.12644 2.01434 1.77716 1.94646 1.95449 1.90141 1.86225 2.11143 2.08448 2.08671 2.23235 2.20932 1.84150 2.24683 2.20255 1.83381 2.09469 2.10354 2.08496 2.09995 2.09785 2.08528 2.06722 2.11574 2.10022 2.09381 2.10773 2.08165 2.11926 2.07296 2.09097 -2.13029 -0.00925 1.97105 1.10438 -3.05776 -1.07746 -3.11859 0.02094 -0.06674 3.07279 -3.11515 0.02025 0.01548 -3.13231 3.11373 -0.02586 -0.01723 3.12637 0.37804 -2.79970 -1.64440 1.46105 2.58302 -0.59472 3.12891 -0.00660 -0.99231 2.15537 1.08669 -2.04882 3.11217 -0.02817 0.00677 -3.13357 -3.10703 0.01864 -0.00107 3.12460 3.13602 -0.00616 -0.00681 3.13419 -0.00528 3.13860 -3.13106 0.01281 -0.00349 3.14079 3.13870 -0.00020 -3.13307 0.00591 0.00628 -3.13793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000056 0.007093 0.002150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.278656e-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 R22 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 12 13 14 14 13 15 9 10 7 10 17 9 10 18 8 9 16 11 12 13 19 14 20 15 15 21 1.81 1.808 1.2495 1.2506 1.4664 1.3923 1.0182 1.3956 1.4339 1.0204 1.5275 1.5681 1.1085 1.413 1.4158 1.409 1.0942 1.4091 1.0949 1.4114 1.4111 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A35 A36 7 7 10 9 9 10 5 5 5 8 8 9 7 7 11 3 3 6 4 4 5 8 8 13 8 8 14 1 1 11 12 12 15 2 2 13 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 17 17 10 18 18 8 9 16 9 16 16 11 12 12 6 7 7 5 6 6 13 19 19 14 20 20 11 15 15 15 21 21 13 14 14 113.9783 124.5379 121.2977 113.61 124.5379 121.8489 115.4075 101.8106 111.5238 111.9846 108.9331 106.731 120.9819 119.4379 119.55 127.8833 126.6025 105.5127 128.7264 126.2026 105.0709 120.0353 120.5381 119.4265 120.3151 120.1967 119.482 118.4529 121.223 120.324 119.9801 120.7647 119.2551 121.4192 118.787 119.7937 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 10 10 10 17 17 17 7 7 17 17 10 10 18 18 9 9 18 18 5 5 9 9 16 16 5 5 8 8 16 16 7 7 12 12 7 7 11 11 8 8 19 19 8 8 20 20 1 1 11 11 12 12 21 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 9 16 8 9 16 4 6 4 6 3 7 3 7 4 5 4 5 11 12 11 12 11 12 3 6 3 6 3 6 13 19 13 19 14 20 14 20 1 15 1 15 15 21 15 21 2 14 2 14 2 13 2 -121.9449 -0.4293 113.0627 62.9742 -175.5102 -62.0182 -178.8226 1.091 -3.5644 176.3491 -178.4269 1.1497 0.9279 -179.4956 178.5062 -1.4102 -0.868 179.2155 21.7851 -160.2243 -94.0718 83.9188 148.1083 -33.9011 179.155 -0.4286 -56.9877 123.4286 62.1384 -117.4453 178.3714 -1.5418 0.383 -179.5301 -178.0869 1.0032 -0.0672 179.0229 179.6874 -0.3376 -0.3985 179.5766 -0.296 179.8315 -179.3926 0.7349 -0.1969 179.9478 179.8287 -0.0266 -179.5164 0.3427 0.358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.01449999999988 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0 0 0 0 0 0 0 0 239.01449999999988 AuxInfo=1/0/N:12,14,11,8,15,13,7,9,10,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:21ClClO1O1NNCC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s7;s3s6s7;s4s5s6;s8;s8;s1s11;s12;s2s13s14;s7;s5;s6;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292178 0.000000 6.591188 6.929910 0.000000 6.724568 8.846357 4.719975 0.000000 5.428410 6.947448 3.574192 2.383485 0.000000 6.414297 7.799054 2.377110 2.395455 2.243321 0.000000 5.326080 6.163503 2.521217 3.610728 1.466439 2.361603 0.000000 4.098041 4.636656 3.128427 4.689217 2.530987 3.497054 1.527511 0.000000 6.055559 6.878910 1.249500 3.562980 2.355958 1.395627 1.568055 2.566208 0.000000 6.116244 7.890545 3.575071 1.250604 1.392271 1.433853 2.397561 3.550040 2.367836 0.000000 2.773344 4.124222 4.118872 4.732472 2.925706 4.006776 2.559670 1.412985 3.450815 3.810974 0.000000 4.626227 4.096859 3.426503 6.015918 3.806044 4.547714 2.542396 1.415846 3.339610 4.825286 2.444266 0.000000 1.809979 2.814536 5.104230 6.073824 4.324789 5.315371 3.851357 2.444358 4.662333 5.198855 1.409013 2.816552 0.000000 4.122342 2.778032 4.563386 7.119576 4.964995 5.733659 3.842627 2.450337 4.580856 5.982776 2.823976 1.409084 2.441841 0.000000 2.813644 1.808030 5.293933 7.146446 5.175076 6.058286 4.355922 2.828881 5.129795 6.139883 2.446538 2.442124 1.411412 1.411122 0.000000 6.149896 6.602451 2.840142 4.260277 2.138258 3.059591 1.108543 2.158934 2.165290 3.107740 3.399974 2.673161 4.566338 4.058358 4.831925 0.000000 5.420407 7.078459 4.541543 2.706249 1.018176 3.215682 2.209106 2.973310 3.349257 2.109009 3.159872 4.213354 4.465317 5.266747 5.370746 2.638138 0.000000 7.094839 8.533954 2.745316 2.714736 3.215282 1.020409 3.355357 4.417636 2.145650 2.154364 4.854511 5.401233 6.098892 6.541042 6.844572 3.999688 4.146374 0.000000 2.880565 4.981887 4.451529 3.974964 2.586189 3.727081 2.779787 2.182879 3.569779 3.262521 1.094197 3.441041 2.167375 3.918092 3.433078 3.747548 2.734249 4.524478 0.000000 5.721049 4.946506 3.230352 6.346722 4.146969 4.694948 2.744346 2.182377 3.365696 5.115624 3.438917 1.094879 3.911355 2.168601 3.430897 2.480281 4.612998 5.508583 4.351193 0.000000 4.980485 2.885952 5.165047 8.124492 5.936090 6.614355 4.722238 3.445770 5.371847 6.956312 3.917532 2.181285 3.428393 1.093619 2.166937 4.769596 6.242438 7.388650 5.011593 2.507395 0.000000 0.9068073 0.2498975 0.2104235 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= 172 172 172 172 172 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 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= 6105 NPrTT= 30712 LenC2= 5346 LenP2D= 17801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.43D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1525.37570493931 -1525.17371309070 0.201991848610 -1525.61274896665 -0.439035875951 -1525.67660702288 -0.063858056223 -1525.70901696948 -0.032409946603 -1525.71886390543 -0.009846935948 -1525.71949435731 -0.000630451877 -1525.71951375186 -0.000019394553 -1525.71952629318 -0.000012541317 -1525.71959991280 -0.000073619622 -1525.71959971831 0.000000194484 -1525.71960003887 -0.000000320561 -1525.71960019526 -0.000000156389 -1525.71960025274 -0.000000057479 -1525.71960025404 -0.000000001301 -1525.71960025426 -0.000000000212 -1525.71960025426 -0.000000000006 -1525.71960025426 -0.000000000001 -1525.71960025 18 1.521555722388e+03 -5.902754847501e+03 1.704329576809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58448288e-02 -9.39446837e-01 8.18799570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.013123629 0.033370891 -0.013663161 -0.037713834 0.008790000 -0.002862522 -0.008609806 -0.022097648 -0.037658101 0.030346003 0.033546884 0.014300628 0.012113269 0.010471290 0.005786849 0.001439651 -0.005094776 -0.019096652 0.005588015 0.005088783 0.012134017 -0.001961848 -0.011379394 0.000370694 0.000754841 -0.007318928 -0.000921591 -0.014961705 -0.002867660 0.031347913 0.002797226 0.003497026 -0.001194932 -0.002130714 -0.006538974 0.002931592 0.013283518 -0.013149717 0.005349925 0.000444732 -0.009547775 0.004110509 0.012632018 -0.009454825 0.003703052 -0.005871002 -0.011514943 -0.003293077 0.002240304 0.003275331 0.000704001 0.003391979 0.002402803 -0.002355747 0.002357960 0.004273038 -0.001522360 0.002768841 -0.005018895 0.001390327 -0.005785818 -0.000732513 0.000438637 0.037713834 0.012995867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1525.73886415724 -1525.73903180117 -0.000167643938 -1525.73903007688 0.000001724290 -1525.73903269757 -0.000002620687 -1525.73913085081 -0.000098153241 -1525.73913073049 0.000000120321 -1525.73913088250 -0.000000152005 -1525.73913114395 -0.000000261452 -1525.73913120642 -0.000000062477 -1525.73913120794 -0.000000001517 -1525.73913120809 -0.000000000154 -1525.73913120811 -0.000000000012 -1525.73913120810 0.000000000005 -1525.73913121 13 1.520403723550e+03 -5.843787491650e+03 1.675579359025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 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 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 -100.723261 -100.723109 -18.781885 -18.769651 -14.072513 -14.061303 -10.064194 -10.048158 -9.997343 -9.996139 -9.995008 -9.958057 -9.946865 -9.946299 -9.941783 -9.202174 -9.202010 -7.028328 -7.028164 -7.014137 -7.013987 -7.013473 -7.013312 -1.010350 -0.985461 -0.922981 -0.857393 -0.847943 -0.794440 -0.789974 -0.728266 -0.702077 -0.669938 -0.621734 -0.600761 -0.586350 -0.559226 -0.505468 -0.493018 -0.484613 -0.465048 -0.449522 -0.440730 -0.424788 -0.412226 -0.401141 -0.397868 -0.387893 -0.382603 -0.372411 -0.358758 -0.351162 -0.314090 -0.310351 -0.295599 -0.276882 -0.270710 -0.265150 -0.255794 -0.250180 -0.240605 -0.234500 -0.084090 -0.075743 -0.068836 -0.056197 -0.013237 0.001559 0.029141 0.051595 0.060609 0.086391 0.091420 0.094609 0.107089 0.125711 0.130236 0.149807 0.150931 0.178874 0.186384 0.194727 0.202565 0.220611 0.225105 0.246197 0.265723 0.268475 0.281733 0.294872 0.301846 0.311948 0.315057 0.318863 0.331006 0.341060 0.347075 0.349399 0.359354 0.364499 0.381205 0.386600 0.394502 0.410443 0.425866 0.432322 0.455595 0.460561 0.470652 0.492335 0.500217 0.502870 0.524205 0.537605 0.558651 0.582228 0.598085 0.610751 0.625081 0.634280 0.648934 0.663308 0.679512 0.703729 0.716919 0.732798 0.734136 0.756663 0.766680 0.771300 0.790190 0.811022 0.829484 0.844440 0.862821 0.871868 0.885538 0.906367 0.932036 0.944287 0.959544 0.984353 1.021054 1.046691 1.094500 1.137063 1.153997 1.180119 1.215994 1.307987 1.355327 1.408580 1.451933 1.614698 1.657245 5.839205 5.842344 5.875698 5.881618 5.904158 5.940288 8.730497 8.891726 22.229077 22.349724 22.414096 22.503703 22.536763 22.589935 22.625084 22.667491 22.749722 31.411866 31.470339 41.507410 41.514227 217.625856 217.804967 137.016853 137.016867 29.117144 29.117594 22.043600 22.045229 15.959355 15.957262 15.956989 15.955797 15.955848 15.954946 15.953538 15.954719 15.954601 21.398269 21.398254 20.478719 20.478721 20.497791 20.497797 20.498196 20.498223 2.240540 2.635414 2.273526 2.002326 1.993480 2.726281 2.095838 1.962960 1.959456 2.037630 1.593177 1.793944 1.593324 1.727803 1.546060 1.293297 1.653061 1.528564 1.497469 1.675022 1.638483 1.589697 1.842963 2.091074 1.992633 1.638790 1.735189 1.827494 1.556057 1.954791 1.640074 2.284612 2.536625 2.156467 2.167008 1.967255 1.790793 2.214214 2.042159 2.007213 1.477158 1.886658 2.654886 2.363830 2.927355 1.575930 1.652584 1.617394 1.391799 1.564733 1.552974 1.641692 1.474959 1.672148 1.583530 1.606848 1.277543 1.846646 1.728413 1.687773 1.720386 1.503485 1.458354 1.597035 1.503111 1.636204 1.267892 1.803676 1.785707 1.791913 1.791585 1.956943 1.740169 2.630451 2.013890 2.104536 1.711444 1.865903 1.893069 2.052462 1.880636 2.190877 2.150991 2.067449 2.037560 3.232736 3.097897 2.573934 2.072560 2.704537 2.214389 2.096909 3.150207 2.796024 2.245882 2.839339 2.551898 2.706321 2.950958 2.727870 3.168121 2.599729 2.533650 2.634892 2.585704 2.638745 2.837497 2.698988 2.719153 2.930211 2.894114 2.816964 2.886118 2.792170 2.888201 2.996705 2.964354 2.862337 2.975754 3.129950 2.881178 3.370603 3.110485 2.930607 3.471904 2.998106 2.886315 3.590119 3.067794 3.764577 5.103174 5.131279 16.524923 16.519024 16.514896 16.576444 16.578875 16.511975 34.832238 34.910619 57.408335 57.396258 57.402996 57.405169 57.407920 57.402696 57.389240 57.397920 57.384265 80.073289 80.077078 105.846991 105.843857 561.851163 562.046766 1.520403723550D+03 PT1632.800S 2017-06-20T17:07:08.000+02:00 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 O O N N C C C C C C C C C H H H H H H 0.036157 0.041594 -0.170462 -0.209077 -0.407194 -0.365343 -0.404956 0.665221 0.145368 0.167649 -0.323652 -0.480454 -0.130940 -0.182782 -0.155557 0.294623 0.336411 0.363960 0.267735 0.248001 0.263701 0.00000 -14.06130 -10.06419 -10.04816 -9.99734 -9.99614 -9.99501 -9.95806 -9.94687 -9.94630 -9.94178 -9.20217 -9.20201 -7.02833 -7.02816 -7.01414 -7.01399 -7.01347 -7.01331 -1.01035 -0.98546 -0.92298 -0.85739 -0.84794 -0.79444 -0.78997 -0.72827 -0.70208 -0.66994 -0.62173 -0.60076 -0.58635 -0.55923 -0.50547 -0.49302 -0.48461 -0.46505 -0.44952 -0.44073 -0.42479 -0.41223 -0.40114 -0.39787 -0.38789 -0.38260 -0.37241 -0.35876 -0.35116 -0.31409 -0.31035 -0.29560 -0.27688 -0.27071 -0.26515 -0.25579 -0.25018 -0.24060 -0.23450 -0.08409 -0.07574 -0.06884 -0.05620 -0.01324 0.00156 0.02914 0.05160 0.06061 0.08639 0.09142 0.09461 0.10709 0.12571 0.13024 0.14981 0.15093 0.17887 0.18638 0.19473 0.20257 0.22061 0.22510 0.24620 0.26572 0.26848 0.28173 0.29487 0.30185 0.31195 0.31506 0.31886 0.33101 0.34106 0.34708 0.34940 0.35935 0.36450 0.38120 0.38660 0.39450 0.41044 0.42587 0.43232 0.45559 0.46056 0.47065 0.49233 0.50022 0.50287 0.52421 0.53761 0.55865 0.58223 0.59809 0.61075 0.62508 0.63428 0.64893 0.66331 0.67951 0.70373 0.71692 0.73280 0.73414 0.75666 0.76668 0.77130 0.79019 0.81102 0.82948 0.84444 0.86282 0.87187 0.88554 0.90637 0.93204 0.94429 0.95954 0.98435 1.02105 1.04669 1.09450 1.13706 1.15400 1.18012 1.21599 1.30799 1.35533 1.40858 1.45193 1.61470 1.65725 5.83920 5.84234 5.87570 5.88162 5.90416 5.94029 8.73050 8.89173 22.22908 22.34972 22.41410 22.50370 22.53676 22.58993 22.62508 22.66749 22.74972 31.41187 31.47034 41.50741 41.51423 217.62586 217.80497 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 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 -100.72326 -100.72311 -18.78189 -18.76965 -14.07251 -14.06130 -10.06419 -10.04816 -9.99734 -9.99614 -9.99501 -9.95806 -9.94687 -9.94630 -9.94178 -9.20217 -9.20201 -7.02833 -7.02816 -7.01414 -7.01399 -7.01347 -7.01331 -1.01035 -0.98546 -0.92298 -0.85739 -0.84794 -0.79444 -0.78997 -0.72827 -0.70208 -0.66994 -0.62173 -0.60076 -0.58635 -0.55923 -0.50547 -0.49302 -0.48461 -0.46505 -0.44952 -0.44073 -0.42479 -0.41223 -0.40114 -0.39787 -0.38789 -0.38260 -0.37241 -0.35876 -0.35116 -0.31409 -0.31035 -0.29560 -0.27688 -0.27071 -0.26515 -0.25579 -0.25018 -0.24060 -0.23450 -0.08409 -0.07574 -0.06884 -0.05620 -0.01324 0.00156 0.02914 0.05160 0.06061 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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 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22400 0.97488 1.00983 1.09364 0.92250 1.80147 1.78366 1.80213 0.22714 0.22877 0.22771 0.91010 0.68100 0.91169 0.90900 0.59103 0.96130 0.74384 1.22400 0.97483 1.00995 1.09341 0.92113 1.78159 1.80363 1.80206 0.22892 0.22696 0.22772 0.65476 0.93798 0.91073 0.54989 0.94522 0.95952 1.13255 0.85913 0.98041 0.84590 1.17934 1.05151 1.14033 0.39685 0.27975 0.32588 1.13253 0.85917 0.97854 0.84103 1.08400 1.05414 1.24016 0.31551 0.29146 0.42114 1.15909 0.83125 0.81571 0.72744 1.05092 1.05147 1.02947 0.26053 0.24688 0.25223 1.15917 0.83110 0.83205 0.70882 1.05727 1.03761 1.02681 0.27086 0.21030 0.26223 1.17430 0.81402 0.72836 0.67504 0.87992 0.84899 0.89163 0.05650 0.10162 0.13805 1.17438 0.81398 0.75610 0.38756 0.87867 0.91998 0.79137 -0.16849 -0.27722 0.20223 1.17456 0.81412 0.79220 0.24022 0.80354 0.81154 0.86014 0.11587 0.08783 0.11335 1.17449 0.81443 0.79326 0.11967 0.83773 0.83329 0.82376 0.12408 0.09914 0.19387 1.17435 0.81398 0.74899 0.55196 0.90647 0.94200 0.77790 0.05217 0.16574 0.22448 1.17437 0.81407 0.75254 0.56082 0.90974 0.93996 0.76835 0.06593 0.16894 0.23460 1.17445 0.81392 0.74140 0.67612 0.92538 0.78385 0.83851 -0.03434 -0.08804 0.23947 1.17439 0.81407 0.75526 0.51851 0.93044 0.91493 0.76886 0.05659 0.04298 0.21989 1.17445 0.81395 0.74266 0.67956 0.77000 0.93823 0.83845 -0.05164 -0.03026 0.23758 0.50847 0.21477 0.48569 0.17548 0.48062 0.16152 0.50816 0.20891 0.51262 0.23470 0.50999 0.22759 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 O O N N C C C C C C C C C H H H H H H -0.003723 0.003865 -0.191651 -0.217684 -0.424996 -0.396226 -0.308430 0.521434 0.186633 0.186278 -0.358033 -0.389328 -0.070727 -0.195917 -0.112983 0.276766 0.338830 0.357858 0.282933 0.252681 0.262420 0.00000 1.26737595e-01 -8.19995424e-01 8.87842164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3221 -2.0842 2.2567 3.0887 -112.8040 -105.0326 -97.2397 -1.3962 -1.8852 -6.0327 -7.7786 -0.0072 7.7857 -1.3962 -1.8852 -6.0327 138.1059 -58.8093 5.5016 18.0240 -72.1810 -24.2391 70.5236 -3.8041 15.0474 -9.8141 -4952.6866 -1217.9375 -304.8603 30.6682 -115.9795 178.5448 -83.8852 6.3079 -44.6015 -1070.5584 -797.3415 -277.0633 -42.7497 16.9598 73.6019 0 -1525.7391312 5.248E-9 1.264E-4 -5.7831758,-0.0053259,5.7885016,-1.0380047,-1.4015826,-4.4851822 C01 [X(C9H6Cl2N2O2)] 0.1267376 -0.8199954 0.8878422 @ -0.000015023 0.000056644 -0.000013361 -0.000049204 -0.000031876 -0.000005928 -0.000090271 0.000163628 0.000151922 -0.000181299 -0.000245336 -0.000051387 -0.000101861 0.000085239 -0.000052259 -0.000159520 -0.000178690 -0.000085533 -0.000215044 0.000073995 -0.000079302 0.000043155 -0.000236323 0.000127101 0.000271763 -0.000185899 -0.000093949 0.000263157 0.000354671 0.000114948 -0.000063653 0.000282090 -0.000090182 0.000153258 0.000113092 -0.000023375 -0.000013464 -0.000249009 0.000021210 -0.000189794 -0.000012056 -0.000035111 0.000190218 0.000101222 0.000006398 0.000092079 -0.000020306 -0.000035813 0.000001150 -0.000054234 0.000040823 0.000012417 0.000053211 0.000023296 0.000011916 -0.000066255 0.000033171 -0.000013733 0.000002762 0.000034153 0.000053755 -0.000006570 0.000013177 239.01449999999988 AuxInfo=1/0/N:12,14,11,8,15,13,7,9,10,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:21ClClO1O1NNCC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s7;s3s6s7;s4s5s6;s8;s8;s1s11;s12;s2s13s14;s7;s5;s6;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000095666 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H6Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.01449999999988 0 1 AuxInfo=1/0/N:12,14,11,8,15,13,7,9,10,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:21ClClO1O1NNCC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s7;s3s6s7;s4s5s6;s8;s8;s1s11;s12;s2s13s14;s7;s5;s6;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16967.inp" -scrdir="/scratch/" chk=000095666-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000329 0.000124 0.023907 0.008288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.580445e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.0652751366 178 408 178 62 62 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 0 239.01449999999988 AuxInfo=1/0/N:12,14,11,8,15,13,7,9,10,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:21ClClO1O1NNCC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s7;s3s6s7;s4s5s6;s8;s8;s1s11;s12;s2s13s14;s7;s5;s6;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292177 0.000000 6.591188 6.929909 0.000000 6.724569 8.846356 4.719976 0.000000 5.428410 6.947447 3.574192 2.383486 0.000000 6.414297 7.799053 2.377110 2.395456 2.243321 0.000000 5.326081 6.163503 2.521216 3.610729 1.466439 2.361603 0.000000 4.098042 4.636656 3.128427 4.689217 2.530987 3.497054 1.527511 0.000000 6.055560 6.878909 1.249501 3.562980 2.355957 1.395627 1.568055 2.566208 0.000000 6.116245 7.890545 3.575071 1.250604 1.392271 1.433853 2.397561 3.550040 2.367835 0.000000 2.773344 4.124221 4.118872 4.732472 2.925706 4.006776 2.559670 1.412985 3.450815 3.810974 0.000000 4.626228 4.096859 3.426502 6.015919 3.806044 4.547714 2.542396 1.415846 3.339610 4.825287 2.444266 0.000000 1.809979 2.814536 5.104229 6.073824 4.324788 5.315370 3.851358 2.444358 4.662333 5.198855 1.409013 2.816552 0.000000 4.122342 2.778031 4.563386 7.119576 4.964994 5.733658 3.842627 2.450337 4.580855 5.982776 2.823976 1.409083 2.441841 0.000000 2.813644 1.808029 5.293932 7.146446 5.175075 6.058286 4.355922 2.828881 5.129794 6.139883 2.446537 2.442124 1.411412 1.411121 0.000000 6.149896 6.602451 2.840142 4.260277 2.138257 3.059591 1.108543 2.158934 2.165290 3.107740 3.399974 2.673161 4.566337 4.058358 4.831925 0.000000 5.420408 7.078458 4.541543 2.706250 1.018176 3.215683 2.209106 2.973309 3.349256 2.109010 3.159872 4.213354 4.465316 5.266747 5.370746 2.638137 0.000000 7.094839 8.533954 2.745317 2.714736 3.215282 1.020409 3.355357 4.417636 2.145650 2.154364 4.854512 5.401234 6.098892 6.541042 6.844572 3.999688 4.146374 0.000000 2.880566 4.981887 4.451529 3.974964 2.586188 3.727081 2.779788 2.182878 3.569778 3.262522 1.094197 3.441041 2.167375 3.918092 3.433078 3.747547 2.734249 4.524477 0.000000 5.721049 4.946505 3.230352 6.346723 4.146969 4.694948 2.744346 2.182378 3.365697 5.115625 3.438917 1.094879 3.911355 2.168601 3.430896 2.480282 4.612999 5.508584 4.351193 0.000000 4.980485 2.885952 5.165047 8.124493 5.936091 6.614356 4.722239 3.445771 5.371847 6.956313 3.917532 2.181286 3.428394 1.093620 2.166937 4.769597 6.242438 7.388651 5.011594 2.507395 0.000000 C9H6Cl2N2O2 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 0 239.01449999999988 AuxInfo=1/0/N:12,14,11,8,15,13,7,9,10,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:21ClClO1O1NNCC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s7;s3s6s7;s4s5s6;s8;s8;s1s11;s12;s2s13s14;s7;s5;s6;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9068072 0.2498975 0.2104235 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= 6105 NPrTT= 30712 LenC2= 5346 LenP2D= 17801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.43D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 173 173 173 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1525.41173665887 -1525.04513680872 0.366599850151 -1525.59498009462 -0.549843285899 -1525.70516882969 -0.110188735068 -1525.73229816428 -0.027129334591 -1525.73780915145 -0.005510987168 -1525.73900306140 -0.001193909948 -1525.73904095056 -0.000037889161 -1525.73904416463 -0.000003214066 -1525.73911030036 -0.000066135730 -1525.73910983234 0.000000468018 -1525.73911046601 -0.000000633674 -1525.73911062713 -0.000000161121 -1525.73911067079 -0.000000043657 -1525.73911067493 -0.000000004145 -1525.73911067508 -0.000000000146 -1525.73911067511 -0.000000000032 -1525.73911067513 -0.000000000013 -1525.73911068 18 1.520403931604e+03 -5.843787871554e+03 1.675579554139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 402653184 MDV= 275630771 LenX= 275630771 LenY= 275598646 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= 15931 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780465. 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= 15931 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= 1.09D-14 1.52D-09 XBig12= 3.12D+02 6.62D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.09D-14 1.52D-09 XBig12= 8.84D+01 1.69D+00. 63 vectors produced by pass 2 Test12= 1.09D-14 1.52D-09 XBig12= 8.93D-01 1.11D-01. 63 vectors produced by pass 3 Test12= 1.09D-14 1.52D-09 XBig12= 1.36D-03 4.77D-03. 61 vectors produced by pass 4 Test12= 1.09D-14 1.52D-09 XBig12= 5.38D-07 7.26D-05. 15 vectors produced by pass 5 Test12= 1.09D-14 1.52D-09 XBig12= 4.24D-11 6.80D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.52D-09 XBig12= 8.60D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 331 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.329 -9.006 141.740 2.622 3.570 73.764 305.681 -27.084 307.132 12.631 7.822 125.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT945.500S 2017-06-20T17:11:10.000+02:00 -100.72327 -100.72310 -18.78189 -18.76964 -14.07252 -14.06129 -10.06419 -10.04816 -9.99734 -9.99614 -9.99500 -9.95805 -9.94686 -9.94630 -9.94178 -9.20218 -9.20200 -7.02833 -7.02816 -7.01415 -7.01398 -7.01348 -7.01330 -1.01035 -0.98546 -0.92298 -0.85739 -0.84794 -0.79444 -0.78997 -0.72826 -0.70208 -0.66994 -0.62173 -0.60076 -0.58635 -0.55923 -0.50546 -0.49301 -0.48461 -0.46505 -0.44952 -0.44073 -0.42479 -0.41223 -0.40114 -0.39787 -0.38789 -0.38260 -0.37241 -0.35876 -0.35116 -0.31409 -0.31035 -0.29560 -0.27688 -0.27071 -0.26515 -0.25579 -0.25018 -0.24060 -0.23450 -0.08409 -0.07574 -0.06884 -0.05619 -0.01324 0.00156 0.02914 0.05159 0.06061 0.08639 0.09142 0.09461 0.10710 0.12571 0.13022 0.14981 0.15091 0.17888 0.18638 0.19473 0.20257 0.22059 0.22511 0.24619 0.26572 0.26848 0.28174 0.29482 0.30189 0.31195 0.31503 0.31886 0.33100 0.34106 0.34708 0.34940 0.35935 0.36455 0.38123 0.38662 0.39451 0.41044 0.42588 0.43233 0.45560 0.46056 0.47065 0.49233 0.50021 0.50287 0.52421 0.53759 0.55866 0.58223 0.59810 0.61074 0.62509 0.63427 0.64893 0.66330 0.67950 0.70372 0.71693 0.73281 0.73412 0.75668 0.76669 0.77130 0.79019 0.81102 0.82949 0.84443 0.86283 0.87187 0.88552 0.90635 0.93201 0.94429 0.95953 0.98434 1.02108 1.04671 1.09447 1.13705 1.15396 1.18014 1.21600 1.30797 1.35533 1.40858 1.45195 1.61469 1.65721 5.83919 5.84235 5.87571 5.88162 5.90416 5.94028 8.73050 8.89173 22.22908 22.34973 22.41410 22.50371 22.53677 22.58994 22.62509 22.66750 22.74973 31.41187 31.47035 41.50741 41.51423 217.62586 217.80497 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 O O N N C C C C C C C C C H H H H H H -0.003709 0.003875 -0.191643 -0.217674 -0.425082 -0.396230 -0.308398 0.521573 0.186659 0.186296 -0.358020 -0.389368 -0.070815 -0.196004 -0.112920 0.276781 0.338822 0.357850 0.282922 0.252646 0.262437 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 Cl Cl O O N N C C C C C C C C C -0.003709 0.003875 -0.191643 -0.217674 -0.086260 -0.038380 -0.031617 0.521573 0.186659 0.186296 -0.075098 -0.136721 -0.070815 0.066433 -0.112920 0.00000 -2.00054255e-01 -7.04128707e-01 -9.70039477e-01 1.80329296e+02 -9.00570898e+00 1.41739696e+02 2.62190861e+00 3.56968996e+00 7.37644566e+01 -6.6112 -0.0016 -0.0012 0.0020 4.3572 7.2800 21.7469 49.9246 60.1987 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 21.2974 49.9204 60.1958 122.2504 155.1904 175.0745 184.4894 193.9198 259.5837 313.2079 366.0671 387.2801 416.0303 440.7467 453.4429 494.0148 523.8113 556.1913 602.1846 621.9503 655.3726 663.6763 695.2269 712.9953 720.4451 740.6010 815.8879 857.7836 903.7585 916.5747 955.6526 959.0332 1004.5327 1077.9898 1117.2846 1148.5277 1174.9288 1196.9400 1212.5594 1247.2026 1290.0585 1313.5853 1328.3131 1365.8420 1377.7488 1390.6791 1459.1235 1573.9093 1596.7823 1689.9261 1729.4502 2986.2426 3149.8070 3159.9937 3176.0402 3587.9709 3607.2133 9.7890 10.3432 11.4544 6.4628 7.6580 14.1752 10.2571 10.6336 11.6144 7.3258 7.8473 7.6585 8.8045 3.0030 6.9560 1.3610 3.3340 4.0955 10.5854 4.1125 4.6870 1.5683 5.0853 4.9952 6.9969 5.0317 1.5766 3.0248 3.1922 2.0300 1.4763 2.7901 5.2322 2.2744 2.0829 1.4757 2.9246 2.7188 1.8770 1.3282 2.0912 1.6279 3.7549 1.9911 4.9617 2.3895 2.7186 7.9023 6.5895 8.6041 9.6126 1.0836 1.0898 1.0920 1.0964 1.0803 1.0803 0.0026 0.0152 0.0245 0.0569 0.1087 0.2560 0.2057 0.2356 0.4611 0.4234 0.6196 0.6768 0.8979 0.3437 0.8427 0.1957 0.5390 0.7465 2.2616 0.9373 1.1861 0.4070 1.4482 1.4961 2.1397 1.6260 0.6183 1.3113 1.5362 1.0048 0.7944 1.5120 3.1107 1.5572 1.5320 1.1469 2.3787 2.2949 1.6260 1.2173 2.0505 1.6550 3.9034 2.1885 5.5491 2.7228 3.4102 11.5336 9.8990 14.4774 16.9398 5.6935 6.3701 6.4245 6.5159 8.1940 8.2821 0.4143 0.2230 0.8418 1.5183 3.0694 0.1493 0.2978 0.5297 0.6236 2.2020 8.4444 19.4099 4.5132 16.0749 23.7992 67.3738 55.6735 21.0061 11.7588 18.8876 5.0907 130.1721 6.4500 24.3923 58.2560 16.3204 23.6906 12.3132 15.5381 25.2342 4.3535 22.4133 39.4304 17.9317 37.6239 5.5101 71.0071 38.8599 73.7492 24.1126 75.2680 18.5240 137.4915 5.9021 5.3249 51.2309 72.5798 7.8870 8.8313 567.3525 387.9477 12.2328 3.2468 0.0792 1.6468 83.3940 49.4697 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.08 -0.06 0.25 0.02 0.04 -0.16 0.04 0.20 0.29 0.02 0.00 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