Gaussian 09 GINC-KIMIK2029 CBGUSER 000244796 EM64L-G09RevD.01 24-Jan-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 211.5388999999999 0 1 AuxInfo=1/0/N:12,11,9,8,13,10,14,1,7,6,4,3,5,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:23ClOO1O1O1NNCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s1s8;s2s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10042.inp" -scrdir="/scratch/" chk=000244796.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 1 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 (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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 9 8 10 10 13 14 13 14 21 14 22 23 9 15 16 17 18 11 12 19 13 20 1.7826 1.4577 1.3789 1.2074 1.2036 1.2075 1.423 1.4496 1.0242 1.4068 1.0145 1.0067 1.5217 1.1081 1.1057 1.1069 1.1109 1.4847 1.332 1.0957 1.5009 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 13 13 14 14 14 22 2 2 2 9 9 15 1 1 1 8 8 17 2 2 3 10 10 12 11 11 13 4 4 6 5 5 6 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 14 21 21 22 23 23 9 15 16 15 16 16 8 17 18 17 18 18 3 11 11 12 19 19 13 20 20 6 12 12 6 7 7 118.0375 123.4029 118.7602 117.5326 116.6603 121.8659 114.6689 109.3574 101.2664 109.2686 113.2443 112.4901 110.5836 107.8325 108.5708 108.5111 111.9687 111.6149 108.2476 122.3039 108.0352 129.6551 120.6109 115.318 124.0602 122.8095 123.0791 114.0601 123.5025 124.32 112.1674 123.8234 122.7976 113.1924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 14 14 21 21 13 13 21 21 22 22 23 23 2 2 2 15 15 15 16 16 16 2 2 3 3 10 10 19 19 11 11 20 20 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 10 10 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 15 16 3 11 4 12 4 12 5 7 5 7 5 6 5 6 1 17 18 1 17 18 1 17 18 12 19 12 19 13 20 13 20 4 6 4 6 -74.2228 166.0082 49.3033 3.8277 -176.9689 14.9073 -166.2043 -171.5924 7.2961 32.6478 -152.203 -140.9269 34.2223 -10.2005 174.5934 -159.7432 25.0508 -167.8532 -48.479 73.0556 -55.7505 63.6237 -174.8417 70.5452 -170.0807 -48.5461 173.7327 -5.1128 -7.1419 174.0126 -177.6059 -0.3674 1.1343 178.3728 92.7405 -86.1372 -84.7255 96.3968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 4701 LenP2D= 15440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.66D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00278 0.00343 0.00566 0.00911 0.01240 0.01352 0.01452 0.01759 0.01991 0.01998 0.02221 0.02978 0.04545 0.05092 0.05301 0.05367 0.05657 0.05988 0.06214 0.11511 0.13675 0.14928 0.15301 0.15778 0.15971 0.15987 0.16057 0.16269 0.19469 0.19850 0.21921 0.22038 0.22731 0.22880 0.24664 0.24843 0.25046 0.25337 0.26514 0.26865 0.28209 0.30383 0.32499 0.32798 0.32916 0.33044 0.33131 0.33784 0.34155 0.34715 0.37887 0.38590 0.41826 0.43711 0.44673 0.45634 0.46748 0.48877 0.59610 0.87563 1.00928 1.02143 RFO step: Lambda=-2.48938127D-08. 1 2 3 0.00183780 0.00000211 0.00000000 0.00000149 0.00000027 0.00000027 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 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 3.56138 2.82130 2.65953 2.36746 2.37605 2.36440 2.66534 2.71859 1.93363 2.63516 1.92421 1.92470 2.89199 2.07885 2.08449 2.07723 2.07605 2.80475 2.57586 2.07135 2.83959 2.07343 2.02668 2.20467 2.02987 2.04207 2.03333 2.16149 2.07071 1.90623 1.82357 1.91205 1.94667 1.93616 1.93561 1.88308 1.85294 1.85564 1.95767 1.96036 1.94665 2.15629 1.90899 2.21790 2.10964 2.02014 2.15263 2.19755 2.08324 1.99721 2.18312 2.09525 2.00470 2.17763 2.15615 1.94901 -1.48021 2.71830 0.64370 0.03186 -3.11212 0.06118 -3.09727 3.07535 -0.08311 0.25941 -2.91189 -2.75397 0.35791 0.03334 -3.07897 -2.90422 0.26666 -3.02485 -0.99014 1.21882 -1.01807 1.01664 -3.05759 1.14907 -3.09940 -0.89045 3.13760 0.03685 -0.00648 -3.10723 -3.06347 -0.03756 0.03409 3.06000 2.53245 -0.59321 -0.49843 2.65911 -0.00005 -0.00001 0.00005 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00005 0.00017 -0.00002 -0.00003 0.00003 -0.00007 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00007 0.00000 -0.00001 -0.00010 0.00002 0.00001 -0.00003 0.00015 -0.00017 -0.00002 -0.00029 0.00001 -0.00044 0.00010 0.00009 0.00010 0.00007 0.00007 0.00023 0.00005 0.00000 -0.00008 -0.00011 -0.00007 -0.00007 -0.00001 0.00008 -0.00009 0.00001 0.00008 0.00018 -0.00016 -0.00002 -0.00006 0.00001 0.00005 -0.00005 0.00008 -0.00003 -0.00234 -0.00230 -0.00247 0.00005 -0.00013 0.00098 0.00099 0.00049 0.00050 0.00140 0.00124 0.00187 0.00171 0.00006 0.00022 0.00172 0.00189 -0.00056 -0.00040 -0.00065 -0.00065 -0.00048 -0.00073 -0.00044 -0.00027 -0.00052 -0.00053 -0.00050 -0.00071 -0.00068 0.00009 0.00008 0.00005 0.00004 -0.00023 -0.00024 -0.00022 -0.00023 -0.00011 -0.00002 0.00004 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00007 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00005 0.00008 -0.00003 -0.00004 -0.00006 0.00006 -0.00005 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00017 -0.00018 -0.00021 -0.00002 0.00003 0.00012 0.00008 0.00017 0.00013 0.00010 0.00006 0.00004 0.00001 -0.00006 -0.00003 -0.00005 -0.00001 -0.00002 0.00004 -0.00010 0.00005 0.00011 -0.00004 0.00000 0.00005 -0.00009 0.00014 0.00004 0.00019 0.00009 -0.00007 -0.00004 0.00003 0.00006 0.00042 0.00046 0.00039 0.00043 -0.00033 -0.00007 0.00021 -0.00004 0.00001 0.00003 -0.00007 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00007 0.00001 0.00000 -0.00012 0.00001 0.00005 -0.00004 0.00016 -0.00016 -0.00003 -0.00026 -0.00001 -0.00045 0.00017 0.00011 0.00008 0.00004 0.00005 0.00026 0.00010 0.00008 -0.00011 -0.00015 -0.00014 -0.00002 -0.00006 0.00008 -0.00008 -0.00002 0.00011 0.00018 -0.00014 -0.00005 -0.00007 -0.00002 0.00009 -0.00002 0.00006 -0.00004 -0.00251 -0.00248 -0.00268 0.00003 -0.00009 0.00110 0.00107 0.00066 0.00064 0.00150 0.00130 0.00191 0.00171 -0.00001 0.00019 0.00168 0.00188 -0.00058 -0.00036 -0.00075 -0.00060 -0.00037 -0.00077 -0.00044 -0.00022 -0.00061 -0.00039 -0.00046 -0.00052 -0.00059 0.00002 0.00004 0.00009 0.00011 0.00019 0.00022 0.00017 0.00020 3.56105 2.82123 2.65974 2.36743 2.37606 2.36443 2.66526 2.71858 1.93365 2.63518 1.92422 1.92471 2.89200 2.07887 2.08447 2.07724 2.07610 2.80467 2.57588 2.07135 2.83947 2.07344 2.02673 2.20463 2.03003 2.04190 2.03330 2.16123 2.07070 1.90579 1.82373 1.91215 1.94675 1.93620 1.93566 1.88335 1.85305 1.85572 1.95756 1.96021 1.94651 2.15627 1.90893 2.21798 2.10956 2.02012 2.15273 2.19773 2.08310 1.99717 2.18305 2.09523 2.00478 2.17761 2.15620 1.94897 -1.48272 2.71583 0.64102 0.03189 -3.11221 0.06228 -3.09620 3.07601 -0.08247 0.26091 -2.91059 -2.75205 0.35963 0.03333 -3.07878 -2.90254 0.26853 -3.02542 -0.99049 1.21807 -1.01866 1.01627 -3.05836 1.14863 -3.09962 -0.89106 3.13721 0.03639 -0.00700 -3.10782 -3.06345 -0.03752 0.03418 3.06011 2.53264 -0.59299 -0.49825 2.65931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.005630 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.680515e-08 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 9 8 10 10 13 14 13 14 21 14 22 23 9 15 16 17 18 11 12 19 13 20 1.8846 1.493 1.4074 1.2528 1.2574 1.2512 1.4104 1.4386 1.0232 1.3945 1.0182 1.0185 1.5304 1.1001 1.1031 1.0992 1.0986 1.4842 1.3631 1.0961 1.5026 1.0972 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 13 13 14 14 14 22 2 2 2 9 9 15 1 1 1 8 8 17 2 2 3 10 10 12 11 11 13 4 4 6 5 5 6 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 14 21 21 22 23 23 9 15 16 15 16 16 8 17 18 17 18 18 3 11 11 12 19 19 13 20 20 6 12 12 6 7 7 116.1203 126.3183 116.3028 117.0018 116.5011 123.8443 118.6431 109.2191 104.4827 109.5522 111.536 110.9339 110.9021 107.8928 106.1659 106.3203 112.1662 112.3203 111.5348 123.5463 109.3773 127.0763 120.8734 115.7458 123.3366 125.9101 119.3608 114.4318 125.0837 120.0488 114.8606 124.7688 123.5381 111.6699 -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 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 10 10 10 8 8 14 14 21 21 13 13 21 21 22 22 23 23 2 2 2 15 15 15 16 16 16 2 2 3 3 10 10 19 19 11 11 20 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 8 8 8 10 10 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 9 15 16 3 11 4 12 4 12 5 7 5 7 5 6 5 6 1 17 18 1 17 18 1 17 18 12 19 12 19 13 20 13 20 4 6 4 -84.8099 155.7472 36.8813 1.8255 -178.3113 3.5054 -177.4608 176.2045 -4.7616 14.8634 -166.8391 -157.7907 20.5069 1.9101 -176.412 -166.3994 15.2784 -173.3109 -56.7307 69.8331 -58.331 58.2492 -175.1869 65.837 -177.5828 -51.019 179.7714 2.1115 -0.3715 -178.0314 -175.5238 -2.1519 1.9532 175.3251 145.0985 -33.9882 -28.5578 -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 0 0 211.5388999999999 AuxInfo=1/0/N:12,11,9,8,13,10,14,1,7,6,4,3,5,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:23ClOO1O1O1NNCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s1s8;s2s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.980085 0.000000 4.583082 2.266817 0.000000 9.329586 5.476396 5.222289 0.000000 11.267179 7.658871 7.205811 2.957465 0.000000 8.968916 5.439780 5.146943 2.316127 2.346914 0.000000 10.785322 7.419814 7.369813 4.160251 2.297247 2.384604 0.000000 2.674819 1.457744 2.723433 6.839246 9.050856 6.824155 8.808337 0.000000 1.782639 2.431250 3.049514 7.629004 9.488380 7.187158 9.026334 1.521668 0.000000 4.739050 1.378863 1.207392 4.619010 6.724782 4.562647 6.729163 2.432264 3.066843 0.000000 6.082472 2.318018 2.439277 3.281046 5.369750 3.225873 5.402615 3.693993 4.360644 1.484695 0.000000 7.145506 3.567705 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22406 0.97378 1.01195 1.08309 0.92224 1.78249 1.80328 1.80279 0.22872 0.22742 0.22747 0.66869 0.92885 0.92204 0.51950 0.96295 0.97356 1.13235 0.85930 0.94870 0.88564 1.00826 1.18320 1.24927 0.18094 0.34636 0.46914 1.13244 0.85922 0.97417 0.83067 1.27283 1.10861 1.03270 0.39786 0.25057 0.34790 1.13248 0.85917 0.98072 0.83077 1.25981 1.04395 1.09715 0.36513 0.34781 0.21857 1.13246 0.85922 0.97728 0.82688 1.20470 1.12705 1.07786 0.32154 0.31762 0.33032 1.15923 0.83110 0.83132 0.71228 0.95607 1.14803 0.99730 0.16003 0.47138 0.19613 1.15916 0.83129 0.82927 0.72720 0.99224 1.00641 1.13818 0.22049 0.25335 0.46335 1.17443 0.81414 0.75330 0.59128 0.67975 0.99753 0.91080 0.07038 0.19124 0.07043 1.17432 0.81419 0.73231 0.76097 0.74573 0.99259 0.90989 0.05867 0.30151 0.12548 1.17454 0.81399 0.80917 0.18715 0.90755 0.81988 0.76451 0.05635 0.07733 0.13678 1.17439 0.81403 0.76019 0.50724 0.88874 0.94994 0.78554 0.04915 0.14324 0.22760 1.17441 0.81396 0.76241 0.52261 0.91504 0.95563 0.73624 0.03783 0.13120 0.21468 1.17449 0.81401 0.79398 0.24876 0.90762 0.75508 0.85014 0.08386 0.13300 0.05618 1.17449 0.81445 0.79631 0.13764 0.84821 0.83902 0.80757 0.12529 0.08230 0.11214 0.50996 0.24255 0.50844 0.24432 0.50669 0.22366 0.50322 0.19106 0.50772 0.21546 0.50274 0.21681 0.48937 0.18149 0.49107 0.16770 0.49954 0.19236 0.1616 -4.6830 -3.7068 5.9747 -107.4820 -89.3585 -93.3827 14.6689 19.7610 -0.9857 -10.7409 7.3826 3.3584 14.6689 19.7610 -0.9857 -207.6231 -118.6754 -43.7276 -62.1447 -128.7157 -35.8159 -28.7725 -45.8544 -14.7667 4.9217 -8403.0064 -458.6635 -568.4177 556.1405 763.7870 103.8545 -98.1585 333.0622 -126.4026 -1374.7403 -1428.2613 -164.7613 -39.1207 132.4519 71.1446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.5388999999999 AuxInfo=1/0/N:12,11,9,8,13,10,14,1,7,6,4,3,5,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:23ClOO1O1O1NNCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s1s8;s2s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.121958 0.000000 4.762005 2.344967 0.000000 9.683165 5.924883 5.152021 0.000000 11.400622 7.521167 7.398052 2.929675 0.000000 9.032452 5.157017 5.238955 2.368307 2.384955 0.000000 10.614864 6.799098 7.379146 4.317793 2.331933 2.344292 0.000000 2.768755 1.492965 2.773103 7.233697 8.984902 6.623649 8.277903 0.000000 1.884601 2.464798 3.288602 7.924092 9.532244 7.165837 8.763048 1.530376 0.000000 4.895971 1.407362 1.252808 4.815351 6.738097 4.446533 6.425622 2.461645 3.193725 0.000000 6.249034 2.360006 2.452430 3.601288 5.284285 2.982470 4.995124 3.748081 4.453882 1.484208 0.000000 7.306970 3.641929 2.943903 2.393954 4.466413 2.455462 4.763504 4.921962 5.532347 2.477332 1.363089 0.000000 8.728700 4.909916 4.444203 1.257352 3.002503 1.410435 3.690114 6.287773 6.915623 3.902762 2.553154 1.502645 0.000000 10.399743 6.514903 6.673782 2.988761 1.251185 1.438617 1.394469 7.996461 8.528223 5.875544 4.403925 3.838832 2.542138 0.000000 2.941569 2.064122 3.781251 7.893271 9.493193 7.141660 8.598235 1.100081 2.188204 3.299476 4.394498 5.659776 6.925857 8.450148 0.000000 3.005459 2.132598 2.478374 7.230669 9.279515 6.981572 8.821172 1.103064 2.182909 2.595171 4.006123 5.002927 6.429899 8.388399 1.814604 0.000000 2.431783 2.717724 3.977836 8.128513 9.416332 7.056710 8.416356 2.195390 1.099225 3.610690 4.615132 5.757936 7.022409 8.341483 2.550403 3.108920 0.000000 2.433565 2.825139 2.833138 7.575767 9.302478 6.995866 8.745088 2.196817 1.098598 3.057576 4.335568 5.206189 6.628808 8.380829 3.111546 2.502123 1.817073 0.000000 6.499500 2.451387 3.364664 4.003318 5.145831 2.809533 4.422536 3.943342 4.705152 2.194921 1.096111 2.168330 2.862913 4.106026 4.352809 4.411441 4.663991 4.803430 0.000000 7.304167 4.042084 2.645193 2.638236 5.109410 3.376412 5.717342 5.100840 5.634455 2.681871 2.128027 1.097213 2.196742 4.673895 5.961313 4.980688 6.021290 5.139278 3.125038 0.000000 8.325104 4.544113 4.938729 3.236314 3.235686 1.023234 2.478828 6.008540 6.450056 4.020927 2.630052 2.536835 2.077341 2.110283 6.491707 6.498050 6.232359 6.343205 2.261557 3.544614 0.000000 11.600409 7.805631 8.386040 5.020115 2.543710 3.273262 1.018246 9.281724 9.752633 7.442972 6.008044 5.722055 4.555067 2.061199 9.577295 9.835042 9.372214 9.736920 5.432370 6.639471 3.481422 0.000000 9.985483 6.225521 7.103274 4.761523 3.249071 2.556516 1.018509 7.679765 8.169607 6.046588 4.691662 4.745060 3.931691 2.136333 7.909198 8.306215 7.755320 8.257193 3.946069 5.781014 2.324249 1.751699 0.000000 1.6882806 0.1545145 0.1446836 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 4709 LenP2D= 15435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.62D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1141.33597424593 -1140.95213488891 0.383839357021 -1141.54693424223 -0.594799353316 -1141.64391255213 -0.096978309905 -1141.68113185489 -0.037219302756 -1141.68739739151 -0.006265536621 -1141.68843089863 -0.001033507121 -1141.68853010861 -0.000099209984 -1141.68855142167 -0.000021313060 -1141.68855395813 -0.000002536454 -1141.68855115819 0.000002799932 -1141.68855018902 0.000000969168 -1141.68855143988 -0.000001250859 -1141.68855142426 0.000000015629 -1141.68855145300 -0.000000028741 -1141.68855145559 -0.000000002589 -1141.68855145573 -0.000000000140 -1141.68855145573 -0.000000000008 -1141.68855145574 -0.000000000008 -1141.68855146 19 1.138224658093e+03 -4.500234206830e+03 1.315321411869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.35962327e-02 -1.84244145e+00 -1.45834988e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.038311968 -0.002689334 -0.006327761 -0.008412266 -0.019929420 0.008626681 0.017070816 0.066166101 -0.023102049 -0.027989882 0.012189129 0.069149756 -0.040496973 0.040675388 0.033583093 -0.001638441 -0.003296193 -0.002197346 0.004667731 0.003239164 0.007608648 0.001569178 -0.005808723 0.008351005 -0.029486191 0.007206665 -0.007927885 -0.023841906 -0.048797977 0.019056911 0.020651490 -0.012358651 -0.001233299 -0.022183677 0.019979021 -0.002293821 0.018459632 -0.016922962 -0.067926657 0.031133504 -0.037375235 -0.034829285 0.005754012 0.005009962 -0.005064941 0.002669624 -0.000270626 -0.002641377 0.001595210 0.000813745 0.004652039 0.002341049 -0.005483846 0.004849949 -0.001887765 0.001432489 0.000535920 0.005770533 -0.001625729 0.000185174 0.001218712 0.000247120 0.001323478 -0.006407892 0.005134538 -0.001167255 0.011131533 -0.007534629 -0.003210978 0.069149756 0.021767130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1141.71083325490 -1141.71093141946 -0.000098164561 -1141.71093048382 0.000000935640 -1141.71093180295 -0.000001319129 -1141.71101500126 -0.000083198311 -1141.71101496338 0.000000037881 -1141.71101493580 0.000000027577 -1141.71101511212 -0.000000176326 -1141.71101512627 -0.000000014146 -1141.71101512770 -0.000000001429 -1141.71101512773 -0.000000000027 -1141.71101512772 0.000000000003 -1141.71101512774 -0.000000000021 -1141.71101513 13 1.137413820839e+03 -4.477046936985e+03 1.304131477997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 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 -100.704873 -18.836965 -18.788986 -18.769039 -18.755599 -14.068703 -14.045784 -10.059301 -10.059223 -10.040431 -9.985451 -9.975112 -9.963629 -9.962100 -9.183416 -7.009431 -6.995530 -6.995122 -1.034627 -0.993828 -0.970953 -0.959376 -0.883594 -0.843793 -0.792863 -0.767821 -0.707142 -0.657670 -0.616306 -0.585817 -0.550194 -0.539224 -0.527718 -0.502908 -0.487453 -0.467217 -0.441140 -0.439030 -0.429950 -0.417378 -0.395601 -0.391615 -0.383082 -0.378952 -0.371756 -0.364598 -0.361366 -0.329154 -0.292812 -0.286011 -0.268937 -0.267416 -0.265011 -0.260321 -0.255276 -0.243854 -0.219851 -0.137784 -0.058975 -0.050094 -0.020469 0.009711 0.014921 0.043413 0.060147 0.079235 0.083997 0.086032 0.093360 0.112401 0.120397 0.142548 0.146240 0.162666 0.167269 0.172036 0.189453 0.209947 0.223649 0.233350 0.239589 0.240502 0.251046 0.259801 0.265142 0.276807 0.283284 0.288844 0.303677 0.311702 0.334570 0.343749 0.345934 0.349899 0.374758 0.381975 0.405643 0.413511 0.429814 0.435459 0.448794 0.469229 0.483449 0.489814 0.494591 0.511291 0.542167 0.554366 0.586497 0.616540 0.653203 0.670239 0.683582 0.693608 0.710382 0.720345 0.732609 0.744949 0.766423 0.777321 0.784782 0.788659 0.793892 0.834755 0.841336 0.849419 0.871377 0.888028 0.891367 0.902664 0.915764 0.957083 0.987747 1.010781 1.041274 1.056007 1.065958 1.118017 1.132434 1.210480 1.236296 1.281371 1.324213 1.351569 1.628182 1.641153 1.658153 1.709504 5.887485 5.889256 5.905348 8.647319 22.257636 22.358995 22.427569 22.444914 22.521995 22.559169 22.668810 31.403619 31.437772 41.479587 41.514223 41.519199 41.523126 217.521576 137.017146 29.115830 29.116995 29.116984 29.117295 22.044781 22.046413 15.957049 15.960962 15.957877 15.958666 15.957561 15.953870 15.954607 21.398482 20.479607 20.497635 20.498206 2.482726 2.360665 2.624130 2.808676 2.236509 2.079251 2.273905 1.737159 2.094033 1.899917 1.875543 1.656826 1.682776 1.503730 1.646340 1.309308 1.481545 1.514632 1.494208 1.521268 2.106672 1.413952 1.565132 1.442703 2.028837 2.052351 2.330959 1.694615 1.691800 2.037729 2.224301 1.663867 2.352736 2.326383 2.073776 2.403836 2.062012 2.282359 2.519781 1.893175 2.284036 2.550960 2.114829 1.614587 1.964170 2.114408 1.514829 1.519026 1.544550 1.485563 1.243253 1.740488 1.679997 1.918772 1.958968 2.030901 1.525861 1.622410 1.546478 1.612825 1.398571 1.346160 1.448928 1.430386 1.599839 1.804657 1.321299 1.487561 1.452511 1.400465 2.081996 1.813635 1.745853 1.706281 1.921907 1.986956 2.342932 1.823377 2.445417 2.016875 2.243263 2.297908 2.713989 1.990423 2.882321 2.821344 2.247760 2.707000 3.078960 1.959085 2.234860 2.896470 2.521351 2.972696 2.784586 3.107862 2.843858 2.586247 2.482702 2.706286 2.723101 2.754862 2.725036 2.676448 2.830295 2.685009 2.952056 2.919571 2.880683 2.850776 2.848713 3.120787 3.007406 2.905487 2.912335 2.893386 3.047288 2.527990 2.558025 2.818767 2.819103 3.401583 2.819963 2.904258 3.094972 3.463354 5.062941 5.061779 5.103753 5.342398 16.519365 16.528686 16.560952 34.763616 57.409794 57.396504 57.406694 57.408091 57.383009 57.379355 57.393866 80.073895 80.076468 105.849251 105.845353 105.842284 105.846385 561.716022 1.137413820839D+03 PT2101.100S 2018-01-24T00:40:51.000+01:00 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 Cl O O O O N N C C C C C C C H H H H H H H H H -0.006686 -0.263149 -0.206967 -0.135582 -0.174912 -0.462861 -0.620923 -0.253277 -0.615660 0.252754 -0.300050 -0.264009 0.182892 0.262583 0.247489 0.247245 0.269646 0.305719 0.276819 0.280450 0.329142 0.341235 0.308103 0.00000 -14.06870 -14.04578 -10.05930 -10.05922 -10.04043 -9.98545 -9.97511 -9.96363 -9.96210 -9.18342 -7.00943 -6.99553 -6.99512 -1.03463 -0.99383 -0.97095 -0.95938 -0.88359 -0.84379 -0.79286 -0.76782 -0.70714 -0.65767 -0.61631 -0.58582 -0.55019 -0.53922 -0.52772 -0.50291 -0.48745 -0.46722 -0.44114 -0.43903 -0.42995 -0.41738 -0.39560 -0.39161 -0.38308 -0.37895 -0.37176 -0.36460 -0.36137 -0.32915 -0.29281 -0.28601 -0.26894 -0.26742 -0.26501 -0.26032 -0.25528 -0.24385 -0.21985 -0.13778 -0.05898 -0.05009 -0.02047 0.00971 0.01492 0.04341 0.06015 0.07923 0.08400 0.08603 0.09336 0.11240 0.12040 0.14255 0.14624 0.16267 0.16727 0.17204 0.18945 0.20995 0.22365 0.23335 0.23959 0.24050 0.25105 0.25980 0.26514 0.27681 0.28328 0.28884 0.30368 0.31170 0.33457 0.34375 0.34593 0.34990 0.37476 0.38198 0.40564 0.41351 0.42981 0.43546 0.44879 0.46923 0.48345 0.48981 0.49459 0.51129 0.54217 0.55437 0.58650 0.61654 0.65320 0.67024 0.68358 0.69361 0.71038 0.72035 0.73261 0.74495 0.76642 0.77732 0.78478 0.78866 0.79389 0.83476 0.84134 0.84942 0.87138 0.88803 0.89137 0.90266 0.91576 0.95708 0.98775 1.01078 1.04127 1.05601 1.06596 1.11802 1.13243 1.21048 1.23630 1.28137 1.32421 1.35157 1.62818 1.64115 1.65815 1.70950 5.88748 5.88926 5.90535 8.64732 22.25764 22.35899 22.42757 22.44491 22.52200 22.55917 22.66881 31.40362 31.43777 41.47959 41.51422 41.51920 41.52313 217.52158 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 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-0.24415 0.00445 -0.13683 0.02351 -0.26327 0.10112 -0.41696 0.02385 -0.49499 -0.23108 0.12257 0.57925 -0.08551 -0.19773 0.02353 0.02702 -0.10993 0.03809 -0.48873 0.92165 -0.88926 -1.33593 -0.80281 0.29347 1.41694 0.14522 -0.27360 -0.04450 0.31443 -0.38707 1.14936 -0.42115 -0.01846 -0.08787 0.37811 0.10162 -0.05949 -0.05951 -0.24082 -0.11072 0.39821 0.01154 -0.22547 -0.19774 0.52946 -0.17784 -0.15970 0.07012 -0.00952 -0.00176 -0.00232 0.00389 -0.00870 -0.03056 0.02843 0.00757 -0.00067 -0.00555 0.00036 0.01291 -0.01367 0.00697 -0.00219 0.00864 0.00649 -0.00409 -0.00177 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22403 0.97408 1.01220 1.08454 0.92763 1.78132 1.80313 1.80277 0.22936 0.22770 0.22771 0.64667 0.92377 0.91913 0.55539 0.97803 0.98493 1.13244 0.85924 0.95292 0.90516 1.01687 1.14133 1.24579 0.22743 0.31986 0.47671 1.13255 0.85913 0.97878 0.85433 1.25141 1.09637 1.02408 0.38723 0.26900 0.37350 1.13258 0.85908 0.98437 0.85868 1.25811 1.07322 1.02468 0.36719 0.31551 0.30320 1.13255 0.85914 0.98077 0.84678 1.14353 1.16700 1.06319 0.29998 0.34666 0.36658 1.15919 0.83113 0.83006 0.71559 0.96840 1.06796 1.07645 0.15425 0.31697 0.32457 1.15911 0.83135 0.82294 0.72585 0.99807 0.98348 1.16452 0.24470 0.22063 0.49432 1.17445 0.81415 0.75272 0.60209 0.65851 0.99709 0.92269 0.05408 0.18798 0.08513 1.17444 0.81414 0.73705 0.76051 0.68802 0.98767 0.91846 0.07957 0.27514 0.13704 1.17463 0.81398 0.80767 0.22557 0.90720 0.80510 0.73628 0.06053 0.05597 0.16081 1.17440 0.81404 0.75940 0.52278 0.88858 0.95072 0.77014 0.06642 0.10546 0.25172 1.17449 0.81398 0.76706 0.55746 0.90458 0.96370 0.70878 0.04060 0.10358 0.20796 1.17454 0.81414 0.79502 0.23302 0.90702 0.79295 0.79022 0.05006 0.09105 0.10453 1.17452 0.81446 0.79596 0.12523 0.84286 0.84281 0.79254 0.11359 0.07034 0.13721 0.51221 0.23629 0.50688 0.23628 0.50917 0.21743 0.50824 0.19438 0.51036 0.23776 0.50215 0.21208 0.49503 0.18759 0.48573 0.16093 0.49241 0.19580 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 Cl O O O O N N C C C C C C C H H H H H H H H H -0.046220 -0.277742 -0.226371 -0.176633 -0.206185 -0.444573 -0.644980 -0.248891 -0.572048 0.252248 -0.303671 -0.242172 0.247462 0.290491 0.251494 0.256842 0.273401 0.297384 0.251875 0.285769 0.317384 0.353339 0.311798 0.00000 4.24207848e-01 -2.53995143e+00 -1.41856876e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0782 -6.4559 -3.6056 7.4728 -118.8053 -93.2800 -90.6476 18.2265 14.6968 -4.2115 -17.8943 7.6310 10.2634 18.2265 14.6968 -4.2115 -163.3524 -151.7890 -32.9577 -48.0206 -157.1410 -41.0489 -35.0911 -52.9240 -28.5217 1.8475 -8828.2305 -694.4043 -430.1777 583.9858 705.2782 189.4107 -179.3864 308.6561 -169.7290 -1436.9674 -1378.5284 -202.0436 -85.8150 144.0018 78.3144 0 -1141.7110151 3.514E-9 2.026E-5 -13.3040027,5.673453,7.6305497,13.5509456,10.9267034,-3.1311781 C01 [X(C7H9Cl1N2O4)] 0.4242078 -2.5399514 -1.4185688 @ -0.000051179 0.000007869 -0.000006386 0.000041042 -0.000026635 -0.000038948 0.000000418 -0.000011079 -0.000007453 -0.000003041 0.000009655 0.000013651 -0.000018839 0.000012544 0.000011577 -0.000014101 0.000026901 0.000021694 0.000002507 -0.000001910 -0.000011372 -0.000020739 -0.000005607 0.000024344 0.000073286 -0.000014936 0.000000070 -0.000045549 0.000054269 0.000034621 0.000022605 -0.000006326 -0.000000373 -0.000038788 -0.000002376 0.000000407 0.000022945 -0.000026712 -0.000023137 0.000037362 -0.000012522 -0.000016178 0.000002442 -0.000001849 0.000002320 0.000002572 0.000001191 -0.000006218 -0.000008559 0.000002042 0.000001623 -0.000011622 0.000004530 0.000000207 0.000004918 -0.000000724 -0.000005804 0.000004900 -0.000000192 -0.000000864 -0.000000542 -0.000008529 -0.000002672 -0.000001698 0.000002390 0.000002612 -0.000000342 -0.000001994 0.000006280 211.5388999999999 AuxInfo=1/0/N:12,11,9,8,13,10,14,1,7,6,4,3,5,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:23ClOO1O1O1NNCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s1s8;s2s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000244796 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H9ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.5388999999999 0 1 AuxInfo=1/0/N:12,11,9,8,13,10,14,1,7,6,4,3,5,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:23ClOO1O1O1NNCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s1s8;s2s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10911.inp" -scrdir="/scratch/" chk=000244796-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 1 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 (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| 0.000092 0.000025 0.087398 0.024652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.355795e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.7906216192 166 384 166 57 57 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 23 23 23 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 0 211.5388999999999 AuxInfo=1/0/N:12,11,9,8,13,10,14,1,7,6,4,3,5,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:23ClOO1O1O1NNCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s1s8;s2s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.121958 0.000000 4.762005 2.344967 0.000000 9.683166 5.924883 5.152022 0.000000 11.400622 7.521167 7.398052 2.929674 0.000000 9.032452 5.157017 5.238955 2.368307 2.384956 0.000000 10.614864 6.799098 7.379146 4.317793 2.331934 2.344291 0.000000 2.768754 1.492966 2.773103 7.233697 8.984902 6.623649 8.277903 0.000000 1.884601 2.464798 3.288602 7.924093 9.532244 7.165837 8.763048 1.530377 0.000000 4.895971 1.407362 1.252808 4.815351 6.738097 4.446533 6.425621 2.461645 3.193726 0.000000 6.249034 2.360005 2.452431 3.601288 5.284285 2.982470 4.995123 3.748081 4.453882 1.484208 0.000000 7.306970 3.641929 2.943902 2.393955 4.466413 2.455462 4.763504 4.921962 5.532346 2.477331 1.363088 0.000000 8.728700 4.909916 4.444203 1.257352 3.002503 1.410435 3.690114 6.287774 6.915624 3.902762 2.553154 1.502645 0.000000 10.399742 6.514903 6.673782 2.988761 1.251185 1.438616 1.394469 7.996461 8.528223 5.875544 4.403925 3.838832 2.542137 0.000000 2.941568 2.064122 3.781251 7.893272 9.493193 7.141660 8.598235 1.100080 2.188204 3.299476 4.394498 5.659776 6.925858 8.450148 0.000000 3.005459 2.132598 2.478373 7.230669 9.279515 6.981572 8.821171 1.103064 2.182909 2.595170 4.006122 5.002927 6.429899 8.388399 1.814604 0.000000 2.431782 2.717725 3.977837 8.128514 9.416332 7.056710 8.416356 2.195390 1.099226 3.610690 4.615133 5.757936 7.022410 8.341483 2.550404 3.108920 0.000000 2.433565 2.825138 2.833137 7.575767 9.302478 6.995866 8.745087 2.196817 1.098597 3.057576 4.335568 5.206188 6.628808 8.380829 3.111546 2.502122 1.817073 0.000000 6.499500 2.451387 3.364664 4.003318 5.145831 2.809532 4.422535 3.943342 4.705152 2.194920 1.096112 2.168329 2.862913 4.106025 4.352810 4.411440 4.663991 4.803430 0.000000 7.304167 4.042084 2.645193 2.638237 5.109410 3.376412 5.717342 5.100840 5.634455 2.681871 2.128026 1.097213 2.196742 4.673895 5.961313 4.980688 6.021290 5.139278 3.125037 0.000000 8.325104 4.544113 4.938729 3.236315 3.235687 1.023234 2.478828 6.008540 6.450057 4.020927 2.630052 2.536836 2.077341 2.110282 6.491708 6.498050 6.232359 6.343205 2.261557 3.544614 0.000000 11.600409 7.805631 8.386040 5.020115 2.543711 3.273262 1.018246 9.281723 9.752633 7.442971 6.008044 5.722055 4.555067 2.061199 9.577295 9.835041 9.372214 9.736920 5.432370 6.639471 3.481422 0.000000 9.985482 6.225521 7.103274 4.761523 3.249071 2.556516 1.018509 7.679765 8.169607 6.046588 4.691662 4.745059 3.931691 2.136332 7.909198 8.306215 7.755320 8.257193 3.946069 5.781014 2.324248 1.751698 0.000000 C7H9ClN2O4 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 0 211.5388999999999 AuxInfo=1/0/N:12,11,9,8,13,10,14,1,7,6,4,3,5,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:23ClOO1O1O1NNCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s1s8;s2s3;s10;s11;s4s6s12;s5s6s7;s8;s8;s9;s9;s11;s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6882808 0.1545145 0.1446836 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= 5671 NPrTT= 28761 LenC2= 4709 LenP2D= 15435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.62D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1141.33829951846 -1140.51726653992 0.821032978539 -1141.19941643106 -0.682149891139 -1141.63764634429 -0.438229913227 -1141.65060642118 -0.012960076889 -1141.70633657404 -0.055730152861 -1141.70973692747 -0.003400353429 -1141.71085080225 -0.001113874780 -1141.71097173114 -0.000120928887 -1141.71099763511 -0.000025903973 -1141.71099947331 -0.000001838206 -1141.71101574142 -0.000016268105 -1141.71101569673 0.000000044691 -1141.71101575767 -0.000000060946 -1141.71101585901 -0.000000101333 -1141.71101587561 -0.000000016606 -1141.71101587741 -0.000000001797 -1141.71101587755 -0.000000000139 -1141.71101587756 -0.000000000013 -1141.71101587754 0.000000000023 -1141.71101588 20 1.137413753843e+03 -4.477046843991e+03 1.304131452651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406273. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.63D-15 1.39D-09 XBig12= 3.43D+02 1.04D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.63D-15 1.39D-09 XBig12= 1.32D+02 2.34D+00. 69 vectors produced by pass 2 Test12= 8.63D-15 1.39D-09 XBig12= 5.33D-01 1.05D-01. 69 vectors produced by pass 3 Test12= 8.63D-15 1.39D-09 XBig12= 5.12D-04 2.36D-03. 57 vectors produced by pass 4 Test12= 8.63D-15 1.39D-09 XBig12= 7.85D-08 3.05D-05. 7 vectors produced by pass 5 Test12= 8.63D-15 1.39D-09 XBig12= 6.89D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.39D-09 XBig12= 8.16D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 342 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.917 -7.518 109.070 -6.927 7.115 62.093 305.945 -49.034 236.557 -16.782 27.371 97.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT793.900S 2018-01-24T00:44:22.000+01:00 -100.70487 -18.83697 -18.78899 -18.76903 -18.75560 -14.06871 -14.04578 -10.05930 -10.05922 -10.04043 -9.98545 -9.97511 -9.96362 -9.96210 -9.18342 -7.00943 -6.99553 -6.99512 -1.03463 -0.99383 -0.97095 -0.95938 -0.88359 -0.84379 -0.79286 -0.76782 -0.70714 -0.65767 -0.61631 -0.58582 -0.55020 -0.53922 -0.52772 -0.50291 -0.48745 -0.46722 -0.44114 -0.43903 -0.42995 -0.41738 -0.39560 -0.39161 -0.38308 -0.37895 -0.37176 -0.36460 -0.36136 -0.32915 -0.29281 -0.28601 -0.26894 -0.26741 -0.26501 -0.26032 -0.25527 -0.24385 -0.21985 -0.13778 -0.05897 -0.05009 -0.02047 0.00971 0.01492 0.04341 0.06014 0.07923 0.08400 0.08603 0.09336 0.11240 0.12040 0.14254 0.14624 0.16266 0.16728 0.17204 0.18946 0.20994 0.22365 0.23334 0.23960 0.24054 0.25103 0.25982 0.26515 0.27682 0.28328 0.28886 0.30371 0.31171 0.33456 0.34373 0.34592 0.34989 0.37476 0.38194 0.40563 0.41351 0.42982 0.43547 0.44880 0.46924 0.48345 0.48981 0.49457 0.51128 0.54217 0.55436 0.58649 0.61653 0.65322 0.67023 0.68357 0.69362 0.71038 0.72036 0.73264 0.74496 0.76643 0.77732 0.78479 0.78867 0.79388 0.83477 0.84133 0.84942 0.87138 0.88804 0.89137 0.90267 0.91576 0.95711 0.98778 1.01077 1.04128 1.05601 1.06596 1.11803 1.13244 1.21048 1.23629 1.28136 1.32425 1.35157 1.62816 1.64114 1.65812 1.70951 5.88748 5.88927 5.90535 8.64732 22.25764 22.35899 22.42757 22.44491 22.52200 22.55917 22.66881 31.40362 31.43777 41.47958 41.51422 41.51920 41.52313 217.52158 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 Cl O O O O N N C C C C C C C H H H H H H H H H -0.046210 -0.277750 -0.226375 -0.176672 -0.206217 -0.444649 -0.644965 -0.248928 -0.572075 0.252236 -0.303648 -0.242214 0.247546 0.290538 0.251502 0.256866 0.273397 0.297403 0.251911 0.285780 0.317395 0.353331 0.311797 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 Cl O O O O N N C C C C C C C -0.046210 -0.277750 -0.226375 -0.176672 -0.206217 -0.127254 0.020163 0.259440 -0.001274 0.252236 -0.051737 0.043565 0.247546 0.290538 0.00000 -7.01115093e-01 2.84042206e+00 2.89397962e-01 1.95916871e+02 -7.51837926e+00 1.09069822e+02 -6.92667280e+00 7.11487508e+00 6.20928436e+01 -5.5240 -0.0001 0.0019 0.0027 2.3150 6.6270 15.3206 27.3564 35.4325 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 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 14.7701 27.3509 35.3882 44.3668 71.9674 75.9266 94.9435 148.3906 157.1617 191.9653 196.5287 238.4210 289.7110 312.1336 368.4026 396.9415 440.4688 461.0802 534.9089 556.7816 603.5023 614.3842 653.3240 688.7805 702.2507 712.6562 739.9779 800.6436 859.2110 880.9621 902.9188 963.0562 994.8895 997.9300 1030.6368 1054.1740 1068.2247 1120.1534 1187.6330 1201.8966 1251.5667 1264.7526 1283.0007 1288.1624 1301.0916 1362.9689 1438.5038 1455.3710 1462.0462 1607.8308 1612.5627 1629.4100 1644.1910 1697.5457 3049.1003 3072.7395 3129.9872 3140.6074 3149.5574 3163.8506 3520.7260 3531.1484 3683.1051 5.9022 8.2982 7.7801 6.8450 5.2580 3.0787 5.8365 5.9035 2.7907 7.4406 6.1819 6.8130 4.4667 6.2579 2.0715 1.7773 4.5050 7.0853 3.7554 1.1839 1.5257 2.4664 5.1389 4.4124 5.7620 7.7188 8.2980 1.1880 4.8724 3.8272 2.8441 5.6658 1.2483 3.2996 1.3105 2.0076 4.2498 3.1127 1.3142 2.6454 1.3702 1.1723 1.1240 1.7365 2.8667 1.2691 2.1473 1.0959 1.0960 1.8205 2.2219 10.8880 5.8579 6.2833 1.0592 1.0557 1.1084 1.0960 1.0877 1.1127 1.0719 1.0501 1.1040 0.0008 0.0037 0.0057 0.0079 0.0160 0.0105 0.0310 0.0766 0.0406 0.1615 0.1407 0.2282 0.2209 0.3592 0.1656 0.1650 0.5150 0.8875 0.6331 0.2162 0.3274 0.5485 1.2923 1.2334 1.6742 2.3097 2.6771 0.4487 2.1193 1.7500 1.3661 3.0961 0.7280 1.9360 0.8202 1.3144 2.8572 2.3012 1.0921 2.2515 1.2646 1.1048 1.0901 1.6978 2.8592 1.3890 2.6179 1.3676 1.3803 2.7729 3.4041 17.0317 9.3304 10.6680 5.8022 5.8728 6.3977 6.3694 6.3570 6.5621 7.8285 7.7146 8.8240 13.9041 1.2148 0.8023 2.1789 1.6163 1.9771 5.3694 5.9261 2.8341 1.2633 0.8037 4.1740 19.0874 13.0795 26.8317 55.4175 13.9242 22.2692 21.3915 245.4240 73.7687 10.6104 1.5932 5.7456 54.9212 10.6439 54.7806 5.3279 7.8105 22.5503 8.6393 98.7911 80.6941 12.8118 8.0937 17.1378 1.4882 343.2305 12.3380 305.5226 105.9202 2.5005 8.5536 131.7406 83.3572 15.4236 735.7633 3.2663 14.1242 99.1062 46.3619 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