Gaussian 09 GINC-KIMIK2074 CBGUSER 000278043 EM64L-G09RevD.01 25-Mar-2018 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 271.05789999999985 0 1 AuxInfo=1/0/N:17,13,15,10,12,18,7,6,9,16,14,8,11,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s7;s5s10;s9;s1s12s14;s13;s2s15s17;s10;s4;s12;s13;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24139.inp" -scrdir="/scratch/" chk=000278043.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278043 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 12 12 13 13 14 15 15 17 17 16 18 11 8 11 20 14 25 26 7 8 10 9 13 12 11 15 14 19 16 21 17 22 16 18 23 18 24 1.721 1.7203 1.218 1.4132 1.4169 1.0235 1.414 1.0111 1.0125 1.4659 1.4177 1.4059 1.4102 1.4141 1.4138 1.4814 1.4076 1.4032 1.0919 1.3835 1.0916 1.3884 1.0918 1.4211 1.3886 1.0967 1.4052 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 8 11 14 14 25 7 7 8 6 6 9 4 4 6 7 7 11 6 6 14 3 3 4 8 8 16 7 7 17 5 5 10 9 9 18 1 1 12 13 13 18 2 2 15 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 11 20 20 25 26 26 8 10 10 9 13 13 6 12 12 11 15 15 14 19 19 4 9 9 16 21 21 17 22 22 10 16 16 18 23 23 12 14 14 18 24 24 15 17 17 123.3877 118.9116 117.7002 115.521 116.5386 111.5536 119.2121 122.0318 118.7561 119.5088 121.897 118.5942 120.1982 119.3268 120.4747 121.4966 120.8909 117.6123 121.5959 119.0581 119.3405 117.6402 126.1644 116.1954 119.3042 120.4664 120.2294 120.9303 119.4912 119.5784 120.2702 121.4167 118.1126 118.803 119.5965 121.6005 118.6174 119.6271 121.7553 119.1933 120.7756 120.031 119.501 118.9109 121.5881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 20 20 8 8 20 20 25 25 26 26 8 8 10 10 7 7 10 10 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 7 7 15 15 7 7 11 11 6 6 19 19 8 8 21 21 7 7 22 22 5 5 10 10 9 9 23 23 13 13 24 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 11 11 11 11 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 6 12 6 12 3 9 3 9 10 16 10 16 9 13 9 13 4 12 4 12 14 19 14 19 11 15 11 15 17 22 17 22 16 21 16 21 3 4 3 4 18 23 18 23 5 16 5 16 1 14 1 14 18 24 18 24 1 12 1 12 2 17 2 17 2 15 2 15 0.0689 179.8758 179.815 -0.3781 -179.8546 0.1158 0.3964 -179.6332 26.8772 -158.3648 160.783 -24.4589 0.4106 -179.5459 -179.5888 0.4547 -0.333 179.8623 179.6664 -0.1382 -179.7136 -0.5723 0.2869 179.4283 -0.2282 179.8986 179.7297 -0.1435 -179.9174 0.2457 0.1258 -179.7111 -179.7028 0.336 0.1036 -179.8576 179.9365 -0.031 -0.1862 179.8463 0.0424 -179.9865 -179.8357 0.1354 174.5406 -0.388 -4.5984 -179.527 179.6343 -0.2133 -0.4045 179.748 -0.0074 -179.9588 179.8294 -0.122 5.6382 -174.5157 -179.4943 0.3518 -179.9576 0.081 0.0719 -179.8895 179.9396 -0.0987 -0.1087 179.853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 8778 NPrTT= 44356 LenC2= 7584 LenP2D= 24923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.44D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00512 0.01279 0.01458 0.01494 0.01535 0.01614 0.01698 0.01729 0.01778 0.01817 0.01825 0.01936 0.02021 0.02033 0.02048 0.02056 0.02079 0.02096 0.02128 0.02138 0.02145 0.02178 0.03900 0.15151 0.15998 0.16000 0.16000 0.16001 0.16004 0.16042 0.16098 0.18848 0.22492 0.23107 0.23704 0.23809 0.24623 0.24740 0.25000 0.25000 0.25005 0.25033 0.25274 0.26303 0.30291 0.33530 0.33956 0.34070 0.34603 0.34616 0.34653 0.34786 0.36236 0.38421 0.39708 0.40919 0.41082 0.42194 0.42705 0.43115 0.43576 0.43814 0.43893 0.44606 0.44847 0.45424 0.45687 0.46284 0.46936 0.47437 0.50742 0.96752 RFO step: Lambda=-2.08490088D-06. 1 2 3 0.00106398 0.00000279 0.00000000 0.00015043 0.00015041 0.00015041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.45538 3.44034 2.40077 2.65862 2.64486 1.93575 2.62546 1.91794 1.92151 2.78389 2.70238 2.67974 2.70688 2.69425 2.67761 2.81170 2.67969 2.67992 2.06854 2.63855 2.06844 2.65346 2.06694 2.69789 2.64034 2.06725 2.67356 2.06699 2.19731 2.07939 2.00649 2.10888 2.09610 2.07816 2.06274 2.15439 2.06606 2.08504 2.14604 2.05211 2.09302 2.09162 2.09855 2.12705 2.11603 2.04010 2.14141 2.09072 2.05105 2.10922 2.17273 2.00121 2.08446 2.10560 2.09313 2.12131 2.10094 2.06094 2.13187 2.11734 2.03398 2.07735 2.06450 2.14134 2.07526 2.06601 2.14191 2.07923 2.10618 2.09778 2.08968 2.07315 2.12035 0.00153 -3.13986 -3.14066 0.00114 -3.13706 -0.00347 0.00511 3.13870 -0.00267 3.14006 -3.13435 0.00837 -0.00100 3.13993 3.14110 -0.00116 0.00088 -3.14091 -3.14119 0.00020 3.14028 -0.00121 -0.00081 3.14089 -0.00109 3.14091 3.14113 -0.00005 -3.14104 0.00015 -0.00010 3.14109 -3.14145 0.00030 0.00035 -3.14109 3.13644 0.00318 -0.00555 -3.13881 0.00021 3.14149 -3.14099 0.00029 -3.13969 0.00082 0.00180 -3.14087 -3.14087 -0.00033 0.00056 3.14111 0.00009 3.14152 -3.14111 0.00032 -0.00236 3.14027 3.14031 -0.00024 3.14140 -0.00022 0.00013 -3.14149 -3.14154 0.00007 0.00021 -3.14136 0.00001 0.00009 0.00044 -0.00009 -0.00011 0.00005 0.00008 0.00002 0.00000 -0.00020 0.00010 0.00001 0.00009 -0.00001 -0.00005 0.00013 -0.00002 -0.00006 0.00004 0.00011 0.00004 0.00001 0.00005 0.00022 0.00010 0.00001 0.00012 0.00003 0.00009 -0.00002 -0.00007 0.00000 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00007 0.00001 -0.00008 0.00006 -0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00007 0.00002 0.00006 0.00006 -0.00005 -0.00001 0.00003 0.00009 -0.00012 0.00005 -0.00003 -0.00001 0.00006 0.00005 -0.00011 -0.00004 -0.00004 -0.00003 -0.00003 -0.00020 0.00013 -0.00021 0.00012 0.00002 0.00000 -0.00005 -0.00007 0.00002 0.00005 -0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00004 0.00003 0.00000 0.00000 0.00007 0.00004 0.00005 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00020 -0.00014 0.00022 -0.00012 -0.00002 0.00000 -0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00036 -0.00027 -0.00015 0.00003 0.00022 -0.00003 0.00053 0.00028 0.00027 0.00006 -0.00005 0.00002 -0.00003 0.00005 -0.00001 0.00005 0.00001 -0.00005 0.00001 0.00007 0.00002 -0.00002 0.00000 -0.00010 0.00009 -0.00002 0.00006 0.00002 -0.00009 0.00000 0.00009 -0.00096 -0.00080 -0.00127 0.00004 0.00000 -0.00005 -0.00005 -0.00001 0.00006 0.00005 -0.00008 0.00003 0.00006 -0.00006 -0.00001 -0.00003 -0.00002 0.00005 -0.00011 0.00014 -0.00002 0.00005 -0.00005 0.00000 -0.00004 -0.00001 0.00005 -0.00009 -0.00007 0.00014 0.00007 0.00003 -0.00010 0.00009 0.00005 -0.00014 0.00005 -0.00001 -0.00004 0.00004 0.00005 -0.00008 -0.00119 -0.00131 -0.00083 -0.00095 -0.00448 0.00296 -0.00483 0.00261 0.00768 0.00704 -0.00392 -0.00456 0.00065 0.00112 -0.00018 0.00028 -0.00077 -0.00064 0.00002 0.00015 0.00050 0.00026 -0.00033 -0.00057 0.00127 0.00069 0.00083 0.00025 -0.00059 -0.00036 -0.00013 0.00010 0.00038 0.00001 0.00026 -0.00011 0.00480 -0.00295 0.00536 -0.00240 -0.00024 0.00011 -0.00079 -0.00044 -0.00052 0.00010 -0.00028 0.00034 -0.00050 -0.00051 -0.00012 -0.00014 0.00000 0.00010 -0.00022 -0.00013 0.00094 0.00095 0.00032 0.00033 0.00020 0.00011 -0.00017 -0.00026 -0.00008 0.00001 -0.00017 -0.00008 -0.00004 0.00014 0.00040 -0.00020 -0.00031 0.00012 -0.00004 -0.00014 -0.00018 -0.00055 0.00020 -0.00001 0.00017 -0.00010 -0.00010 0.00028 -0.00006 -0.00014 0.00010 0.00018 0.00008 0.00001 0.00012 0.00061 0.00013 0.00005 0.00021 0.00005 0.00036 -0.00001 -0.00035 -0.00006 -0.00024 0.00028 -0.00008 0.00003 0.00006 0.00016 -0.00008 -0.00008 -0.00009 0.00015 -0.00005 -0.00005 -0.00002 0.00007 -0.00002 0.00010 -0.00007 0.00037 -0.00007 -0.00030 0.00024 -0.00017 -0.00007 0.00005 0.00001 -0.00006 -0.00032 0.00014 0.00018 0.00024 -0.00022 -0.00002 0.00003 0.00038 -0.00040 0.00018 -0.00015 -0.00003 0.00020 0.00017 -0.00037 -0.00005 0.00004 -0.00002 0.00007 -0.00032 0.00024 -0.00035 0.00021 -0.00337 -0.00426 -0.00091 -0.00180 0.00016 0.00031 0.00027 0.00041 -0.00016 -0.00025 -0.00026 -0.00036 0.00047 0.00042 0.00058 0.00053 0.00003 0.00007 -0.00011 -0.00006 -0.00005 0.00002 0.00008 0.00015 -0.00033 -0.00013 -0.00024 -0.00003 0.00037 -0.00022 0.00032 -0.00026 0.00001 -0.00001 0.00005 0.00004 -0.00104 -0.00019 -0.00099 -0.00014 -0.00003 0.00065 -0.00023 0.00045 -0.00006 -0.00003 -0.00012 -0.00009 0.00109 0.00041 0.00024 -0.00044 -0.00003 0.00002 -0.00002 0.00004 0.00005 0.00000 0.00003 -0.00003 -0.00040 -0.00014 0.00025 -0.00017 -0.00010 0.00009 0.00049 0.00014 0.00009 -0.00049 0.00015 0.00002 0.00014 -0.00005 -0.00011 0.00033 -0.00004 -0.00019 0.00011 0.00025 0.00010 -0.00001 0.00011 0.00050 0.00022 0.00003 0.00026 0.00007 0.00027 -0.00001 -0.00026 0.00001 -0.00001 0.00004 -0.00004 0.00003 0.00001 0.00011 -0.00009 -0.00002 -0.00004 0.00006 -0.00003 0.00001 -0.00008 0.00007 -0.00006 0.00007 -0.00002 0.00026 0.00008 -0.00031 0.00029 -0.00022 -0.00007 0.00001 0.00001 -0.00002 -0.00040 0.00008 0.00033 0.00031 -0.00019 -0.00012 0.00012 0.00043 -0.00055 0.00024 -0.00017 -0.00007 0.00024 0.00022 -0.00046 -0.00125 -0.00127 -0.00085 -0.00088 -0.00480 0.00320 -0.00518 0.00282 0.00431 0.00277 -0.00483 -0.00637 0.00082 0.00142 0.00009 0.00070 -0.00092 -0.00090 -0.00024 -0.00021 0.00097 0.00068 0.00025 -0.00005 0.00129 0.00076 0.00072 0.00019 -0.00064 -0.00034 -0.00004 0.00025 0.00005 -0.00012 0.00003 -0.00015 0.00517 -0.00316 0.00568 -0.00266 -0.00023 0.00011 -0.00074 -0.00040 -0.00156 -0.00009 -0.00128 0.00019 -0.00053 0.00014 -0.00036 0.00031 -0.00005 0.00007 -0.00035 -0.00022 0.00202 0.00135 0.00056 -0.00010 0.00016 0.00013 -0.00019 -0.00023 -0.00002 0.00001 -0.00015 -0.00011 3.45498 3.44020 2.40102 2.65846 2.64476 1.93584 2.62595 1.91808 1.92160 2.78340 2.70254 2.67976 2.70702 2.69420 2.67750 2.81204 2.67965 2.67973 2.06865 2.63880 2.06854 2.65345 2.06705 2.69840 2.64056 2.06728 2.67383 2.06706 2.19759 2.07937 2.00622 2.10890 2.09609 2.07820 2.06270 2.15442 2.06607 2.08514 2.14595 2.05209 2.09298 2.09168 2.09852 2.12707 2.11595 2.04017 2.14135 2.09080 2.05103 2.10948 2.17281 2.00089 2.08475 2.10538 2.09306 2.12131 2.10095 2.06092 2.13146 2.11742 2.03431 2.07766 2.06431 2.14122 2.07538 2.06644 2.14137 2.07946 2.10601 2.09771 2.08992 2.07337 2.11989 0.00029 -3.14113 -3.14151 0.00026 3.14133 -0.00027 -0.00007 3.14152 0.00164 -3.14035 -3.13918 0.00201 -0.00019 3.14135 3.14119 -0.00046 -0.00004 3.14137 -3.14143 -0.00001 3.14125 -0.00053 -0.00056 3.14085 0.00020 -3.14151 -3.14134 0.00014 3.14151 -0.00019 -0.00014 3.14135 -3.14140 0.00018 0.00037 -3.14123 -3.14158 0.00001 0.00013 -3.14146 -0.00003 -3.14159 3.14145 -0.00011 -3.14125 0.00073 0.00053 -3.14068 -3.14141 -0.00019 0.00020 3.14142 0.00004 3.14159 -3.14146 0.00010 -0.00034 -3.14156 3.14087 -0.00035 3.14156 -0.00009 -0.00006 3.14147 -3.14157 0.00008 0.00006 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000445 0.000074 0.006123 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.104820e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 12 12 13 13 14 15 15 17 17 16 18 11 8 11 20 14 25 26 7 8 10 9 13 12 11 15 14 19 16 21 17 22 16 18 23 18 24 1.8285 1.8205 1.2704 1.4069 1.3996 1.0244 1.3893 1.0149 1.0168 1.4732 1.43 1.4181 1.4324 1.4257 1.4169 1.4879 1.418 1.4182 1.0946 1.3963 1.0946 1.4042 1.0938 1.4277 1.3972 1.0939 1.4148 1.0938 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 8 11 14 14 25 7 7 8 6 6 9 4 4 6 7 7 11 6 6 14 3 3 4 8 8 16 7 7 17 5 5 10 9 9 18 1 1 12 13 13 18 2 2 15 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 11 20 20 25 26 26 8 10 10 9 13 13 6 12 12 11 15 15 14 19 19 4 9 9 16 21 21 17 22 22 10 16 16 18 23 23 12 14 14 18 24 24 15 17 17 125.8968 119.14 114.9632 120.8302 120.0977 119.0697 118.1862 123.4374 118.3764 119.4638 122.9592 117.577 119.9211 119.8409 120.238 121.8712 121.2394 116.8894 122.6937 119.7897 117.5167 120.8495 124.4881 114.6607 119.4307 120.6418 119.9275 121.5419 120.3752 118.083 122.1469 121.3145 116.5385 119.0235 118.2869 122.6896 118.9036 118.3737 122.7226 119.1309 120.675 120.1941 119.7299 118.7828 121.4873 -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 = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 20 20 8 8 20 20 25 25 26 26 8 8 10 10 7 7 10 10 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 7 7 15 15 7 7 11 11 6 6 19 19 8 8 21 21 7 7 22 22 5 5 10 10 9 9 23 23 13 13 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 8 8 8 8 11 11 11 11 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 6 12 6 12 3 9 3 9 10 16 10 16 9 13 9 13 4 12 4 12 14 19 14 19 11 15 11 15 17 22 17 22 16 21 16 21 3 4 3 4 18 23 18 23 5 16 5 16 1 14 1 14 18 24 18 24 1 12 1 12 2 17 2 17 2 15 2 0.0878 -179.9005 -179.9466 0.0652 180.2598 -0.1986 0.2928 179.8345 -0.153 -180.0879 -179.5852 0.4798 -0.0575 179.9045 179.9716 -0.0664 0.0507 180.0389 -179.9769 0.0113 179.9246 -0.0693 -0.0462 179.9599 -0.0626 -180.039 -180.0266 -0.003 180.0317 0.0087 -0.0056 179.9714 -179.9918 0.0172 0.0199 -179.971 -180.2953 0.1821 -0.3179 -179.8405 0.0119 -180.0058 180.0343 0.0166 -179.8908 0.0471 0.1032 -179.9589 -179.9589 -0.0186 0.0322 179.9724 0.0052 179.9959 -179.9723 0.0184 -0.135 -180.0755 179.9265 -0.014 179.9888 -0.0124 0.0073 180.0061 -179.9972 0.004 0.0121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.05789999999985 AuxInfo=1/0/N:17,13,15,10,12,18,7,6,9,16,14,8,11,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s7;s5s10;s9;s1s12s14;s13;s2s15s17;s10;s4;s12;s13;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.515096 0.000000 7.363894 5.370034 0.000000 5.111866 6.413794 2.256658 0.000000 3.025708 9.196140 7.716000 5.647318 0.000000 4.530877 5.986672 4.121131 2.454030 3.738156 0.000000 5.996327 4.520905 3.661053 2.844537 4.953605 1.465949 0.000000 3.991941 6.777315 3.566309 1.413177 4.234465 1.417669 2.487433 0.000000 6.777870 3.993470 2.409902 2.460817 6.198701 2.484827 1.410245 2.852490 0.000000 4.009381 6.851142 5.524795 3.726758 2.443069 1.405894 2.512325 2.429816 3.781339 0.000000 6.430832 5.158111 1.217983 1.416950 6.540122 2.906310 2.523173 2.491719 1.481430 4.311448 0.000000 2.675155 8.178059 4.695585 2.439870 3.741232 2.457950 3.789868 1.413779 4.266107 2.811065 3.763111 0.000000 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2.162813 5.965893 2.634591 6.248881 3.921835 7.160497 1.093944 7.230952 3.458497 2.190871 6.224342 4.639398 6.698677 5.015416 0.000000 9.171725 2.914917 6.177848 6.163975 7.191672 4.720661 3.461359 5.942494 3.918106 5.096042 5.404533 7.180778 2.176041 6.499009 3.439114 7.392020 1.093804 2.180504 4.522567 7.163830 8.119248 2.477190 4.360809 0.000000 4.056497 9.268292 8.284121 6.250444 1.014932 4.096429 5.131291 4.859444 6.486350 2.684335 7.023060 4.571509 5.174728 2.098966 7.599397 3.376913 6.498947 7.586209 2.465795 6.911992 5.515031 4.394223 8.589458 6.836205 0.000000 2.575596 10.383052 8.467974 6.224085 1.016819 4.578703 5.901710 4.837351 7.088274 3.372099 7.273077 4.054419 6.312390 2.093096 8.366009 2.663059 7.703953 8.613315 3.683168 6.653823 4.751424 5.728464 9.250411 8.205443 1.751244 0.000000 0.8456379 0.1596195 0.1342744 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= 197 197 197 197 197 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 44356 LenC2= 7557 LenP2D= 24744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.35D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 196 196 196 196 196 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1603.69184795167 -1603.62490545752 0.066942494148 -1603.86442109885 -0.239515641330 -1603.91219511053 -0.047774011680 -1604.00618181886 -0.093986708334 -1604.01192173895 -0.005739920084 -1604.01356411992 -0.001642380975 -1604.01380693504 -0.000242815118 -1604.01382479000 -0.000017854962 -1604.01406090475 -0.000236114751 -1604.01406063182 0.000000272934 -1604.01406119634 -0.000000564525 -1604.01406151829 -0.000000321944 -1604.01406155872 -0.000000040430 -1604.01406156066 -0.000000001948 -1604.01406156103 -0.000000000362 -1604.01406156107 -0.000000000039 -1604.01406156103 0.000000000034 -1604.01406156 18 1.599016465228e+03 -6.602594803183e+03 1.987920922585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47666053e+00 -1.53066720e+00 3.94181117e-01 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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.048074055 0.006084253 -0.000137100 0.046896554 -0.006181175 0.000258137 0.050055483 0.057792441 0.000928667 -0.001280089 -0.024426526 -0.000592645 0.003692841 0.007933111 0.009603602 0.006957237 -0.001262934 0.000655509 -0.012197511 -0.002755597 0.000098887 -0.000459376 0.015025445 0.000172767 0.000504713 0.008156210 -0.000000260 -0.000213057 -0.000158481 0.000337332 -0.048104868 -0.033512579 -0.000573286 0.011681446 0.005354197 0.000412543 -0.006400522 -0.004311905 -0.000139369 -0.006843279 -0.013043034 -0.006315356 0.001403045 0.008562609 0.000086752 0.029602576 -0.010779861 -0.000043330 0.001250341 -0.008093899 -0.000074439 -0.025325438 0.003912489 -0.000117462 -0.003015555 -0.001792964 -0.000400145 0.004241700 0.000746816 0.000142110 -0.000866019 0.001924543 0.000237114 0.002157654 -0.002038170 0.000017351 -0.002209620 -0.000567172 -0.000027920 0.000949544 -0.001390487 -0.000017837 0.006234513 -0.009678643 -0.001913638 -0.010638259 0.004501314 -0.002597983 0.057792441 0.015080513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1604.03308889608 -1604.03315213143 -0.000063235348 -1604.03314735633 0.000004775095 -1604.03315316484 -0.000005808509 -1604.03315321916 -0.000000054318 -1604.03315330922 -0.000000090057 -1604.03315331089 -0.000000001672 -1604.03315331090 -0.000000000008 -1604.03315331099 -0.000000000090 -1604.03315331096 0.000000000025 -1604.03315331 10 1.598140305076e+03 -6.562068878953e+03 1.968188648360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 V V V V V V V V V V V V V V V V V V V -100.724027 -100.708990 -18.738769 -14.056614 -14.026958 -10.012176 -9.981518 -9.980313 -9.978155 -9.973679 -9.947696 -9.943636 -9.939792 -9.936900 -9.936756 -9.933374 -9.928855 -9.927039 -9.202955 -9.187990 -7.028508 -7.015036 -7.014829 -7.013791 -7.000063 -6.999587 -0.956850 -0.884105 -0.868408 -0.823403 -0.807034 -0.786261 -0.768531 -0.718968 -0.712242 -0.691202 -0.665628 -0.616192 -0.595411 -0.591073 -0.558205 -0.528278 -0.514215 -0.500468 -0.491648 -0.467191 -0.449200 -0.427530 -0.422460 -0.416278 -0.410445 -0.403074 -0.401928 -0.387711 -0.375239 -0.366933 -0.358429 -0.356440 -0.332535 -0.326442 -0.323767 -0.311718 -0.301744 -0.292648 -0.274385 -0.259639 -0.250529 -0.243211 -0.218043 -0.214854 -0.182326 -0.091080 -0.082900 -0.045583 -0.035039 -0.022055 -0.019740 0.011561 0.042836 0.057804 0.069883 0.081323 0.098064 0.101357 0.123445 0.133036 0.141296 0.147972 0.155411 0.164238 0.170528 0.180788 0.194832 0.201147 0.217994 0.226829 0.235822 0.242748 0.251296 0.258709 0.266344 0.269449 0.276037 0.276415 0.293547 0.303296 0.304415 0.313433 0.322085 0.328760 0.340756 0.350558 0.353837 0.353997 0.358086 0.369413 0.372293 0.375831 0.381547 0.385913 0.391199 0.403767 0.416235 0.421998 0.428182 0.436064 0.437657 0.453794 0.463117 0.476640 0.503207 0.510003 0.516537 0.524347 0.526658 0.535549 0.544140 0.550101 0.578528 0.596731 0.622462 0.625451 0.641916 0.647166 0.651015 0.665392 0.683607 0.688510 0.696300 0.708273 0.731549 0.751547 0.780795 0.796790 0.804639 0.812516 0.824048 0.840185 0.858146 0.865794 0.887038 0.903377 0.937256 0.949318 0.959076 0.973456 0.997267 1.012757 1.025810 1.058453 1.074906 1.098825 1.117191 1.120976 1.147321 1.159945 1.177799 1.233835 1.261761 1.284412 1.339845 1.363752 1.396726 1.455722 1.491915 1.716127 5.857785 5.869757 5.895428 5.902137 5.905510 5.907845 8.800149 8.823247 22.217465 22.414656 22.479838 22.551704 22.559522 22.578721 22.608957 22.657104 22.681145 22.703698 22.726289 22.759066 22.790438 31.469607 31.501078 41.571351 217.701970 217.728342 137.016896 137.016876 29.117554 22.043834 22.046847 15.955882 15.955468 15.956111 15.956028 15.954372 15.953508 15.952995 15.952413 15.953551 15.954459 15.954048 15.952996 15.953516 21.398256 21.398124 20.479567 20.497029 20.497932 20.479032 20.497520 20.497720 2.367040 2.065384 1.898521 1.788381 2.302275 2.150328 2.197969 1.932607 1.747619 1.819065 2.095201 1.521303 1.651367 1.787917 1.504203 1.539502 1.343934 1.699017 1.530203 1.645462 1.485745 1.591252 1.344437 1.599633 1.098753 1.773564 1.366735 1.824519 1.164664 1.876408 1.199163 2.008537 1.745686 1.708248 1.473628 1.527816 1.880880 2.391955 2.397291 1.705396 1.422574 1.791344 1.570404 2.388140 1.753548 1.647899 1.511807 1.610160 2.694809 1.727966 2.694098 1.995683 1.331900 1.312429 1.851374 1.358066 1.490742 1.449364 1.371767 2.077968 1.674085 1.544563 1.555042 1.659141 1.375937 1.351962 1.255884 1.559932 1.741614 1.620005 1.246735 1.649274 1.370480 1.810678 1.312566 1.643606 1.307718 1.740106 1.778643 1.391130 1.400835 2.091661 1.457936 1.760685 1.414608 1.780098 1.471020 1.946773 2.231033 1.486282 2.439475 1.491238 2.067244 2.430337 1.930717 2.403474 2.234327 2.434103 1.616972 2.465480 1.621641 1.558155 2.659629 2.570583 1.744622 2.490280 2.335765 1.598156 2.559516 2.599507 1.817369 2.561652 2.644488 2.370373 2.851322 3.012929 3.254879 2.105903 3.144495 2.674599 3.174993 3.099127 2.597882 2.857919 2.630011 2.642515 2.751816 2.601632 2.657377 2.760708 2.752512 2.495529 2.723455 2.485291 2.849892 2.684324 2.947575 2.865750 2.923576 2.900809 2.891999 2.934653 2.858817 2.903487 3.009793 2.903774 3.275288 3.353729 3.470893 3.111665 2.771033 2.999569 2.824161 2.809704 2.925926 3.388801 3.186964 3.381060 3.442766 5.219470 16.517625 16.518691 16.577659 16.518506 16.569066 16.520616 34.861814 34.875003 57.411594 57.404916 57.411179 57.402664 57.405801 57.406941 57.406209 57.404904 57.397200 57.400307 57.397896 57.387271 57.380163 80.072347 80.071167 105.842685 561.927276 561.955569 1.598140305076D+03 PT1694.600S 2018-03-25T21:01:36.000+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 22 23 24 25 26 Cl Cl O N N C C C C C C C C C C C C C H H H H H H H H 0.006056 0.005340 -0.225666 -0.469061 -0.631779 0.320889 0.323244 0.306627 0.121238 -0.546522 0.004002 -0.420692 -0.349966 0.530126 -0.327729 -0.409087 -0.229742 -0.174877 0.217394 0.329624 0.254575 0.224747 0.295323 0.256744 0.291372 0.297822 0.00000 -10.01218 -9.98152 -9.98031 -9.97816 -9.97368 -9.94770 -9.94364 -9.93979 -9.93690 -9.93676 -9.93337 -9.92885 -9.92704 -9.20295 -9.18799 -7.02851 -7.01504 -7.01483 -7.01379 -7.00006 -6.99959 -0.95685 -0.88411 -0.86841 -0.82340 -0.80703 -0.78626 -0.76853 -0.71897 -0.71224 -0.69120 -0.66563 -0.61619 -0.59541 -0.59107 -0.55820 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-0.02005 0.00421 -0.00480 -0.02594 0.02134 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97467 1.01018 1.08704 0.93115 1.78263 1.80219 1.80267 0.22888 0.22728 0.22785 0.66708 0.91653 0.91669 0.57945 0.94708 0.98108 0.74384 1.22402 0.97468 1.01020 1.08936 0.92732 1.78190 1.80318 1.80239 0.22890 0.22718 0.22786 0.65832 0.92995 0.91305 0.56359 0.96096 0.97769 1.13252 0.85919 0.97134 0.86604 1.21793 1.11493 1.04327 0.38162 0.28747 0.38735 1.15915 0.83107 0.82468 0.76183 0.98091 0.98804 1.15298 0.10747 0.16794 0.46467 1.15901 0.83143 0.80944 0.75532 0.97695 0.95809 1.22643 0.20790 0.21138 0.56289 1.17427 0.81380 0.74657 0.46474 0.91169 0.90784 0.80921 -0.17379 -0.20848 0.22031 1.17434 0.81377 0.75082 0.46448 0.90987 0.92225 0.77452 -0.16334 -0.17540 0.21456 1.17429 0.81392 0.75530 0.34311 0.89515 0.86894 0.83366 -0.07390 -0.10610 0.19847 1.17432 0.81379 0.74951 0.49900 0.92238 0.89961 0.79456 -0.11476 -0.09515 0.23866 1.17424 0.81404 0.73729 0.57807 0.89419 0.93127 0.82485 0.14103 0.22398 0.26942 1.17447 0.81393 0.78611 0.22624 0.83624 0.91230 0.75812 0.19458 0.13925 0.17553 1.17428 0.81407 0.74335 0.53767 0.90238 0.93539 0.80910 0.10638 0.18100 0.24530 1.17435 0.81400 0.75069 0.55113 0.92339 0.93115 0.76583 0.08021 0.12736 0.24337 1.17436 0.81399 0.76189 0.29425 0.90801 0.86436 0.80620 -0.22237 -0.28071 0.17683 1.17435 0.81393 0.75151 0.57862 0.92767 0.94581 0.74875 0.10829 0.06852 0.20060 1.17441 0.81392 0.73174 0.77033 0.74189 0.93277 0.87634 -0.01606 0.12419 0.26617 1.17439 0.81404 0.75389 0.53349 0.91878 0.93503 0.75880 0.01272 0.09711 0.22662 1.17448 0.81396 0.74703 0.67469 0.75613 0.95780 0.82460 -0.04880 -0.02821 0.25274 0.51671 0.26718 0.48842 0.17722 0.50998 0.23422 0.51783 0.25585 0.50351 0.19439 0.51134 0.23146 0.49451 0.19338 0.48770 0.19025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O N N C C C C C C C C C C C C C H H H H H H H H -0.050307 -0.044395 -0.261646 -0.438719 -0.698828 0.333842 0.314154 0.297160 0.118080 -0.588377 -0.016763 -0.448910 -0.361480 0.703188 -0.318059 -0.415694 -0.224861 -0.124435 0.216112 0.334362 0.255800 0.226320 0.302099 0.257197 0.312107 0.322054 0.00000 -1.83571720e+00 -1.80695229e+00 -6.87196043e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6659 -4.5928 -0.0175 6.5471 -123.9777 -106.2367 -122.2399 -1.3176 0.0527 0.0219 -6.4929 11.2481 -4.7552 -1.3176 0.0527 0.0219 -73.9564 -53.3406 -0.0706 -66.8356 -40.2670 -0.3306 6.0625 12.5138 -0.1196 -0.2032 -7606.3241 -1518.9783 -130.3228 378.9892 1.9666 64.0019 0.1059 0.6795 0.0026 -1393.8463 -1328.2842 -311.0395 0.5917 0.4598 43.5414 0 -1604.0331533 4.307E-9 1.743E-4 -4.8273431,8.3626814,-3.5353383,-0.9796388,0.039218,0.0162455 C01 [X(C13H8Cl2N2O1)] -1.8357172 -1.8069523 -0.006872 @ -0.000003823 0.000017386 0.000019618 0.000086850 -0.000012872 0.000002899 0.000271954 0.000354665 -0.000406619 0.000074546 -0.000276056 -0.000253075 -0.000050303 -0.000111998 -0.000151246 0.000216310 -0.000134360 0.000011863 -0.000242890 -0.000030981 -0.000006460 -0.000050970 0.000249997 -0.000057887 0.000113996 0.000000502 -0.000319572 -0.000063826 -0.000001586 0.000014208 -0.000404917 -0.000111285 0.001011624 0.000192202 -0.000058397 -0.000016101 -0.000005563 0.000037850 0.000025359 0.000240571 -0.000055597 0.000078097 -0.000135043 -0.000016511 -0.000038613 -0.000296059 0.000128976 -0.000048916 -0.000120339 -0.000006213 -0.000001981 0.000169507 0.000006938 0.000018621 0.000001154 -0.000046965 0.000017836 0.000006981 0.000058831 0.000017687 -0.000005387 0.000039095 0.000000651 -0.000017580 -0.000044583 -0.000006040 -0.000010989 0.000017098 0.000008194 0.000000418 -0.000028071 -0.000003653 0.000027108 -0.000012680 0.000009974 0.000006093 0.000036815 0.000073534 271.05789999999985 AuxInfo=1/0/N:17,13,15,10,12,18,7,6,9,16,14,8,11,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s7;s5s10;s9;s1s12s14;s13;s2s15s17;s10;s4;s12;s13;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000278043 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H8Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.05789999999985 0 1 AuxInfo=1/0/N:17,13,15,10,12,18,7,6,9,16,14,8,11,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s7;s5s10;s9;s1s12s14;s13;s2s15s17;s10;s4;s12;s13;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24656.inp" -scrdir="/scratch/" chk=000278043-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 000278043 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001010 0.000183 0.005645 0.001622 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.806486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1391.7068043535 212 488 212 71 71 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.05789999999985 AuxInfo=1/0/N:17,13,15,10,12,18,7,6,9,16,14,8,11,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s7;s5s10;s9;s1s12s14;s13;s2s15s17;s10;s4;s12;s13;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.778336 0.000000 7.538198 5.425432 0.000000 5.225439 6.495217 2.323024 0.000000 3.048038 9.410874 7.818555 5.660543 0.000000 4.651740 6.132008 4.211932 2.455896 3.763201 0.000000 6.123848 4.659240 3.729175 2.828745 5.003502 1.473171 0.000000 4.110283 6.900275 3.639453 1.406883 4.253699 1.430039 2.491063 0.000000 6.904511 4.109210 2.443047 2.431147 6.256269 2.509573 1.432420 2.853234 0.000000 4.106906 7.034843 5.626715 3.736108 2.457264 1.418060 2.546244 2.446110 3.829338 0.000000 6.547576 5.260452 1.270432 1.399601 6.585891 2.942717 2.552709 2.499449 1.487890 4.358885 0.000000 2.785852 8.307354 4.763515 2.443537 3.743466 2.468508 3.798157 1.416930 4.269705 2.817643 3.766023 0.000000 7.036629 4.100576 4.887029 4.253031 5.325137 2.547219 1.425738 3.819301 2.444471 3.030247 3.830236 5.012558 0.000000 2.804066 8.429424 6.441041 4.271319 1.389336 2.488883 3.852921 2.864444 4.997776 1.418150 5.219349 2.478490 4.448359 0.000000 8.313957 2.790962 2.856891 3.714311 7.484171 3.819898 2.483845 4.270665 1.418033 5.027573 2.476509 5.686611 2.828331 6.293528 0.000000 1.828507 8.951401 6.026482 3.713936 2.455662 2.823237 4.295526 2.429299 5.123818 2.420453 4.926892 1.396260 5.237709 1.427665 6.521681 0.000000 8.411253 2.792197 5.109616 5.092083 6.709241 3.832799 2.469595 4.959622 2.824348 4.433996 4.311062 6.253671 1.404153 5.851973 2.453317 6.598948 0.000000 8.958522 1.820548 4.253384 4.856831 7.657666 4.311464 2.838791 5.121293 2.426010 5.248924 3.763336 6.517243 2.430520 6.629957 1.397208 7.131230 1.414788 0.000000 4.958479 6.813800 6.292523 4.629314 2.671048 2.179785 2.787677 3.442932 4.206477 1.094626 5.028526 3.912164 2.714234 2.154933 5.195695 3.408261 4.065536 5.120418 0.000000 5.264315 7.309525 2.488656 1.024354 6.218708 3.378418 3.853021 2.105266 3.349344 4.548247 2.053853 2.632068 5.276937 4.851004 4.520097 4.020076 6.084212 5.751954 5.513575 0.000000 2.900394 9.005775 4.863088 2.689324 4.616318 3.464537 4.677474 2.187852 4.901421 3.912121 4.088923 1.094572 5.974159 3.462312 6.287403 2.161617 7.146818 7.261182 5.006565 2.438641 0.000000 6.831924 4.940128 5.866584 4.927596 4.714483 2.795621 2.192296 4.208938 3.446539 2.725644 4.735544 5.192577 1.093776 4.083929 3.921735 5.121241 2.148016 3.412354 2.046316 5.941711 6.236370 0.000000 8.972128 2.965303 2.488033 4.019819 8.408205 4.671947 3.459226 4.864767 2.162813 5.965892 2.634591 6.248881 3.921835 7.160497 1.093944 7.230952 3.458497 2.190871 6.224342 4.639398 6.698677 5.015415 0.000000 9.171724 2.914918 6.177849 6.163976 7.191672 4.720661 3.461359 5.942494 3.918106 5.096042 5.404533 7.180778 2.176041 6.499008 3.439114 7.392020 1.093804 2.180505 4.522567 7.163830 8.119248 2.477190 4.360809 0.000000 4.056497 9.268293 8.284122 6.250444 1.014932 4.096430 5.131291 4.859444 6.486350 2.684336 7.023060 4.571510 5.174728 2.098966 7.599397 3.376913 6.498947 7.586209 2.465796 6.911993 5.515032 4.394223 8.589458 6.836205 0.000000 2.575595 10.383052 8.467974 6.224083 1.016819 4.578703 5.901709 4.837350 7.088273 3.372098 7.273076 4.054418 6.312389 2.093095 8.366009 2.663058 7.703952 8.613314 3.683168 6.653823 4.751424 5.728463 9.250410 8.205443 1.751244 0.000000 C13H8Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.05789999999985 AuxInfo=1/0/N:17,13,15,10,12,18,7,6,9,16,14,8,11,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s7;s5s10;s9;s1s12s14;s13;s2s15s17;s10;s4;s12;s13;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8456379 0.1596195 0.1342744 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= 8778 NPrTT= 44356 LenC2= 7557 LenP2D= 24744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.35D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 196 196 196 196 196 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1603.72769712786 -1602.95892898857 0.768768139293 -1603.62674306819 -0.667814079615 -1603.99181784775 -0.365074779562 -1603.99417666051 -0.002358812759 -1604.03128131976 -0.037104659255 -1604.03225419276 -0.000972872994 -1604.03283735584 -0.000583163080 -1604.03294784596 -0.000110490120 -1604.03299368653 -0.000045840578 -1604.03301798009 -0.000024293558 -1604.03302260683 -0.000004626738 -1604.03315708567 -0.000134478835 -1604.03315731974 -0.000000234073 -1604.03315720778 0.000000111958 -1604.03315750611 -0.000000298326 -1604.03315755650 -0.000000050396 -1604.03315755938 -0.000000002873 -1604.03315755955 -0.000000000177 -1604.03315755958 -0.000000000021 -1604.03315755958 -0.000000000003 -1604.03315756 21 1.598140366693e+03 -6.562069319442e+03 1.968188990835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 402653184 MDV= 147602532 LenX= 147602532 LenY= 147557147 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734008. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.24D-14 1.23D-09 XBig12= 1.06D+03 2.07D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.24D-14 1.23D-09 XBig12= 1.73D+02 1.89D+00. 78 vectors produced by pass 2 Test12= 1.24D-14 1.23D-09 XBig12= 1.03D+00 1.55D-01. 78 vectors produced by pass 3 Test12= 1.24D-14 1.23D-09 XBig12= 2.07D-03 5.62D-03. 74 vectors produced by pass 4 Test12= 1.24D-14 1.23D-09 XBig12= 5.63D-07 6.86D-05. 20 vectors produced by pass 5 Test12= 1.24D-14 1.23D-09 XBig12= 4.77D-11 7.17D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.23D-09 XBig12= 7.84D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 408 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.664 -9.850 191.275 -0.048 -0.008 65.407 660.067 -49.393 443.345 -0.111 -0.062 97.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1624.500S 2018-03-25T21:08:43.000+02:00 -100.72403 -100.70898 -18.73877 -14.05662 -14.02696 -10.01217 -9.98152 -9.98031 -9.97815 -9.97368 -9.94769 -9.94363 -9.93979 -9.93690 -9.93676 -9.93337 -9.92885 -9.92704 -9.20296 -9.18798 -7.02851 -7.01504 -7.01483 -7.01378 -7.00005 -6.99957 -0.95685 -0.88411 -0.86841 -0.82340 -0.80704 -0.78626 -0.76853 -0.71896 -0.71224 -0.69120 -0.66563 -0.61619 -0.59541 -0.59107 -0.55820 -0.52828 -0.51422 -0.50047 -0.49165 -0.46719 -0.44920 -0.42753 -0.42246 -0.41628 -0.41044 -0.40307 -0.40193 -0.38771 -0.37524 -0.36693 -0.35843 -0.35644 -0.33253 -0.32644 -0.32377 -0.31172 -0.30174 -0.29265 -0.27439 -0.25964 -0.25053 -0.24321 -0.21804 -0.21485 -0.18233 -0.09108 -0.08290 -0.04558 -0.03504 -0.02205 -0.01974 0.01156 0.04284 0.05780 0.06989 0.08132 0.09807 0.10136 0.12345 0.13304 0.14130 0.14797 0.15542 0.16424 0.17054 0.18080 0.19484 0.20116 0.21801 0.22683 0.23588 0.24275 0.25130 0.25871 0.26638 0.26946 0.27606 0.27642 0.29355 0.30330 0.30441 0.31343 0.32209 0.32877 0.34076 0.35055 0.35385 0.35399 0.35810 0.36941 0.37229 0.37585 0.38154 0.38592 0.39120 0.40376 0.41622 0.42200 0.42819 0.43606 0.43767 0.45378 0.46312 0.47664 0.50321 0.51000 0.51651 0.52434 0.52665 0.53555 0.54414 0.55010 0.57852 0.59673 0.62245 0.62545 0.64191 0.64716 0.65101 0.66538 0.68362 0.68852 0.69630 0.70827 0.73153 0.75156 0.78082 0.79680 0.80463 0.81252 0.82405 0.84019 0.85816 0.86580 0.88703 0.90339 0.93725 0.94932 0.95908 0.97350 0.99729 1.01280 1.02580 1.05846 1.07492 1.09883 1.11721 1.12100 1.14733 1.15999 1.17781 1.23386 1.26177 1.28445 1.33985 1.36377 1.39673 1.45572 1.49191 1.71612 5.85778 5.86977 5.89543 5.90214 5.90551 5.90784 8.80016 8.82326 22.21747 22.41466 22.47984 22.55171 22.55952 22.57873 22.60896 22.65711 22.68115 22.70370 22.72629 22.75907 22.79044 31.46961 31.50108 41.57135 217.70198 217.72835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O N N C C C C C C C C C C C C C H H H H H H H H -0.050288 -0.044352 -0.261662 -0.438828 -0.698823 0.333731 0.314279 0.297097 0.118184 -0.588300 -0.016693 -0.448773 -0.361543 0.703182 -0.318096 -0.415811 -0.224869 -0.124463 0.216089 0.334379 0.255784 0.226333 0.302091 0.257196 0.312102 0.322055 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 17 18 Cl Cl O N N C C C C C C C C C C C C C -0.050288 -0.044352 -0.261662 -0.104449 -0.064666 0.333731 0.314279 0.297097 0.118184 -0.372212 -0.016693 -0.192988 -0.135210 0.703182 -0.016005 -0.415811 0.032327 -0.124463 0.00000 1.75708688e+00 -1.88343075e+00 6.87122626e-03 3.40664289e+02 -9.85015416e+00 1.91274858e+02 -4.82738255e-02 -8.11399777e-03 6.54066095e+01 -7.4008 -2.2166 -1.0201 -0.0005 0.0004 0.0005 41.3292 63.8024 103.9120 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.3220 63.7960 103.9102 119.3802 151.9602 185.8224 205.4736 225.5074 226.8582 279.5994 314.4217 333.0013 359.9517 370.7260 379.0512 391.8761 423.5075 436.2591 458.6043 491.5722 500.0804 522.8363 528.0699 596.7010 645.1192 645.4615 664.1694 681.5668 712.5399 724.4484 730.1449 780.0073 794.6825 826.9509 857.2866 866.2036 868.6437 933.6951 936.2439 958.5138 1029.3355 1053.1550 1073.9812 1099.7325 1151.2789 1224.6266 1235.6703 1251.8735 1277.9331 1296.1156 1314.1404 1379.5758 1384.4277 1412.1570 1417.8762 1442.8630 1486.1674 1510.6178 1555.1766 1583.2148 1604.3000 1622.4107 1628.3327 1650.6386 3142.5990 3152.4440 3154.2605 3170.0940 3174.2284 3519.8015 3559.1535 3704.1865 13.9430 5.2379 9.5183 12.4419 5.2444 5.4550 13.2302 6.3209 12.0514 5.3236 4.8249 8.2771 1.1980 6.8844 12.1749 3.5113 2.6253 1.8800 2.0139 6.6705 4.5072 3.2427 7.7090 6.0172 2.8072 6.8760 3.7580 7.2586 2.3486 6.7200 1.9790 3.4887 7.2144 1.6071 1.5299 2.1153 4.4950 6.7402 1.4238 1.3679 2.9022 1.5219 1.8075 6.0100 1.5940 1.5543 1.8724 1.9902 2.4584 1.9425 2.4911 4.6386 7.2719 3.9853 5.3688 3.1666 3.7037 4.3550 7.9550 7.0542 6.3831 2.0982 2.4478 3.5944 1.0906 1.0876 1.0922 1.0929 1.0968 1.0765 1.0454 1.1037 0.0140 0.0126 0.0606 0.1045 0.0714 0.1110 0.3291 0.1894 0.3654 0.2452 0.2810 0.5408 0.0915 0.5575 1.0306 0.3177 0.2774 0.2108 0.2496 0.9497 0.6641 0.5223 1.2666 1.2623 0.6883 1.6878 0.9767 1.9866 0.7026 2.0780 0.6216 1.2506 2.6843 0.6475 0.6625 0.9351 1.9983 3.4621 0.7353 0.7405 1.8117 0.9945 1.2283 4.2825 1.2448 1.3734 1.6845 1.8376 2.3655 1.9226 2.5347 5.2015 8.2118 4.6826 6.3592 3.8842 4.8197 5.8553 11.3357 10.4178 9.6795 3.2541 3.8239 5.7700 6.3461 6.3681 6.4024 6.4709 6.5108 7.8575 7.8027 8.9227 0.0912 0.1040 0.4176 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