Gaussian 09 GINC-KIMIK2081 CBGUSER 000008316 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.17629999999986 0 1 AuxInfo=1/0/N:15,16,13,14,11,7,8,12,9,10,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1s7;s6s8;s9;s2s10s11;s7;s8;s13;s14s15;s11;s13;s14;s15;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15258.inp" -scrdir="/scratch/" chk=000008316.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008316 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 2 0 0 0 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 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 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 9 10 11 11 13 13 14 14 15 15 16 3 4 5 9 12 24 25 10 22 23 8 9 13 10 14 11 12 12 17 15 18 16 19 16 20 21 1.632 1.4523 1.4513 1.7576 1.3635 0.9697 0.9861 1.4185 1.0098 1.0087 1.4152 1.4044 1.4044 1.4044 1.4044 1.3953 1.3953 1.3918 1.0862 1.3953 1.0828 1.3952 1.0853 1.3917 1.0862 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 12 1 10 10 22 8 8 9 7 7 10 1 1 7 6 6 8 9 9 12 2 2 10 7 7 15 8 8 16 13 13 16 14 14 15 1 1 1 1 1 1 2 3 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 4 5 9 5 9 9 24 25 22 23 23 9 13 13 10 14 14 7 11 11 8 12 12 12 17 17 10 11 11 15 18 18 16 19 19 16 20 20 15 21 21 107.2749 108.4042 104.8332 121.1332 107.5619 106.5166 109.7684 115.4442 120.7175 121.5315 117.1052 119.2832 119.279 121.4377 119.2663 119.2747 121.459 122.8041 116.511 120.6848 120.964 118.3442 120.6918 120.035 122.001 117.9637 121.0487 118.9124 120.0388 120.6824 123.8834 115.3649 120.6789 122.9204 116.4005 120.0347 120.0134 119.948 120.0503 119.9859 119.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 3 4 4 5 5 24 24 22 22 23 23 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 1 1 7 7 6 6 8 8 9 9 17 17 7 7 18 18 8 8 19 19 13 13 20 20 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 9 9 9 9 9 9 12 12 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 25 25 25 7 11 7 11 7 11 10 11 8 12 8 12 10 14 10 14 1 11 1 11 15 18 15 18 6 12 6 12 16 19 16 19 12 17 12 17 2 11 2 11 2 10 2 10 16 20 16 20 15 21 15 21 14 21 14 21 -52.4929 175.1216 61.6643 69.9988 -110.0002 -176.0458 3.9553 -44.7846 135.2164 18.9048 -161.143 -167.1114 12.9353 3.4104 -176.5429 -0.0078 179.9811 -179.9903 -0.0015 -179.9847 0.0142 -0.0025 179.9965 -0.0191 176.8084 179.9987 -3.1738 -179.9666 -0.0144 0.0448 179.997 0.0188 -179.8222 -179.9926 0.1664 -179.9995 0.1947 0.0015 -179.8043 -0.0646 179.9838 179.982 0.0303 -179.9765 -0.0238 -0.163 179.7898 0.0225 179.3052 -177.063 2.2197 -0.0156 -179.812 179.8353 0.0389 -0.0051 179.7914 -179.2882 0.5082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6400 LenP2D= 21523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.50D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00415 0.00774 0.00944 0.01593 0.01662 0.01883 0.01994 0.02011 0.02033 0.02057 0.02085 0.02111 0.02161 0.02166 0.02181 0.02186 0.02216 0.02448 0.02829 0.10113 0.10845 0.13053 0.15081 0.15742 0.15999 0.16012 0.16017 0.16029 0.16284 0.16677 0.17357 0.18104 0.20093 0.21899 0.22220 0.22645 0.23134 0.23496 0.24772 0.24903 0.25551 0.27929 0.28230 0.28736 0.35254 0.35264 0.35326 0.35395 0.35767 0.38977 0.41128 0.41915 0.43532 0.44351 0.45082 0.45776 0.45930 0.46040 0.46294 0.46510 0.46771 0.47710 0.48615 0.50128 0.53021 0.54894 0.63470 0.92651 RFO step: Lambda=-9.83518622D-08. 1 2 0.00054018 0.00000057 0.00000198 0.00000191 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 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 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 3.53694 3.06277 3.06658 3.50016 2.66848 1.86537 1.89343 2.60768 1.92428 1.91620 2.74923 2.70432 2.71092 2.73483 2.70752 2.64369 2.67945 2.65489 2.07318 2.63661 2.06600 2.63715 2.07093 2.69835 2.06913 2.06913 1.90122 1.85691 1.69951 2.07709 1.89402 1.99436 1.94993 1.86083 2.06245 2.13588 2.08485 2.03845 2.07635 2.16838 2.09559 2.06816 2.11943 2.13723 1.99161 2.15401 2.15101 2.05240 2.07977 2.07581 2.08488 2.12242 2.00250 2.15811 2.12257 2.10742 2.08041 2.09524 2.11747 2.09944 2.06628 2.10336 2.09031 2.08952 2.09362 2.09624 2.09333 1.32353 -0.93567 -2.99584 1.28149 -1.83345 -3.03204 0.13621 -0.66888 2.49937 -3.13346 0.00376 3.14018 0.00123 0.00216 -3.13678 0.00481 -3.14047 -3.14081 -0.00291 -3.12645 -0.01400 0.01941 3.13186 0.00462 -3.12024 -3.14132 0.01700 -3.14153 -0.00262 0.00386 -3.14041 -0.00050 -3.14144 3.13735 -0.00359 3.13509 -0.01979 0.02044 -3.13444 0.00224 -3.13509 -3.13683 0.00904 3.12866 -0.01759 0.00065 3.13758 -0.00289 -3.14125 3.12182 -0.01653 0.00229 -3.14094 -3.13994 0.00001 -0.00060 -3.14056 3.13775 -0.00220 -0.00006 0.00014 0.00007 -0.00009 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00016 0.00002 -0.00006 0.00017 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00006 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00007 -0.00006 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00028 0.00008 0.00024 -0.00001 0.00000 0.00000 0.00003 -0.00020 -0.00022 0.00008 0.00019 0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00008 -0.00003 -0.00004 -0.00001 -0.00004 0.00005 -0.00003 -0.00002 0.00005 0.00003 -0.00002 -0.00001 0.00004 -0.00011 0.00007 0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00101 -0.00086 -0.00098 0.00028 0.00032 0.00008 0.00012 0.00006 0.00010 0.00059 0.00049 0.00058 0.00083 -0.00210 -0.00185 0.00034 0.00026 0.00033 0.00025 -0.00016 -0.00021 -0.00016 -0.00020 -0.00011 -0.00003 -0.00011 -0.00003 -0.00007 -0.00033 0.00001 -0.00024 -0.00021 -0.00056 -0.00030 -0.00064 0.00001 -0.00001 0.00005 0.00003 -0.00017 -0.00007 0.00007 0.00017 0.00008 -0.00003 0.00011 0.00000 -0.00009 -0.00002 -0.00016 -0.00009 0.00003 -0.00011 0.00036 0.00023 0.00013 0.00026 0.00006 0.00020 -0.00015 0.00011 0.00008 -0.00027 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00002 -0.00007 -0.00001 -0.00004 0.00012 0.00002 0.00004 -0.00006 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00002 -0.00004 0.00007 -0.00007 -0.00015 0.00019 0.00016 -0.00008 -0.00007 0.00006 0.00007 -0.00013 0.00004 -0.00003 -0.00001 -0.00011 0.00019 -0.00008 0.00000 0.00010 -0.00010 0.00002 -0.00008 0.00006 -0.00013 0.00005 0.00007 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00003 -0.00002 -0.00001 0.00043 0.00045 0.00051 0.00028 0.00008 0.00028 0.00008 0.00024 0.00003 -0.00085 -0.00084 0.00039 0.00015 -0.00097 -0.00121 -0.00039 -0.00021 0.00003 0.00021 0.00000 0.00022 -0.00045 -0.00022 -0.00006 -0.00021 0.00039 0.00024 0.00022 0.00046 0.00003 0.00027 -0.00014 -0.00027 0.00004 -0.00008 0.00009 0.00024 -0.00011 0.00003 -0.00012 -0.00012 -0.00034 -0.00035 0.00017 0.00017 0.00002 0.00003 -0.00015 -0.00009 0.00000 0.00006 -0.00007 0.00007 0.00005 0.00019 0.00022 0.00008 0.00016 0.00002 -0.00038 0.00027 0.00010 -0.00033 0.00016 -0.00002 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00004 0.00008 0.00003 0.00007 0.00001 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00030 0.00013 0.00026 -0.00005 0.00007 -0.00007 -0.00012 -0.00001 -0.00008 -0.00001 0.00010 0.00005 0.00003 -0.00008 0.00006 -0.00003 -0.00003 -0.00007 0.00016 -0.00009 0.00008 0.00007 -0.00015 0.00001 -0.00012 0.00011 -0.00016 0.00003 0.00012 0.00001 0.00001 -0.00002 0.00001 -0.00009 0.00007 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00002 -0.00058 -0.00040 -0.00047 0.00056 0.00040 0.00036 0.00020 0.00030 0.00013 -0.00025 -0.00035 0.00097 0.00098 -0.00307 -0.00306 -0.00006 0.00004 0.00036 0.00046 -0.00017 0.00002 -0.00061 -0.00042 -0.00017 -0.00024 0.00028 0.00020 0.00015 0.00013 0.00005 0.00003 -0.00036 -0.00082 -0.00026 -0.00072 0.00011 0.00022 -0.00006 0.00006 -0.00029 -0.00019 -0.00027 -0.00018 0.00024 0.00014 0.00013 0.00002 -0.00024 -0.00011 -0.00016 -0.00003 -0.00004 -0.00004 0.00041 0.00042 0.00035 0.00035 0.00022 0.00021 3.53656 3.06303 3.06668 3.49983 2.66864 1.86535 1.89343 2.60765 1.92427 1.91617 2.74922 2.70433 2.71088 2.73491 2.70755 2.64376 2.67946 2.65485 2.07318 2.63661 2.06602 2.63716 2.07094 2.69837 2.06914 2.06913 1.90092 1.85704 1.69978 2.07704 1.89409 1.99429 1.94981 1.86082 2.06237 2.13586 2.08495 2.03851 2.07637 2.16830 2.09564 2.06813 2.11941 2.13717 1.99178 2.15392 2.15109 2.05247 2.07963 2.07582 2.08476 2.12253 2.00234 2.15814 2.12269 2.10742 2.08042 2.09522 2.11748 2.09935 2.06635 2.10335 2.09026 2.08957 2.09361 2.09623 2.09334 1.32295 -0.93607 -2.99631 1.28205 -1.83306 -3.03168 0.13640 -0.66858 2.49950 -3.13371 0.00341 3.14115 0.00221 -0.00091 -3.13984 0.00475 -3.14043 -3.14045 -0.00245 -3.12661 -0.01398 0.01881 3.13144 0.00445 -3.12048 -3.14104 0.01721 -3.14138 -0.00248 0.00391 -3.14038 -0.00086 3.14092 3.13710 -0.00431 3.13520 -0.01957 0.02038 -3.13438 0.00195 -3.13527 -3.13710 0.00886 3.12891 -0.01746 0.00078 3.13760 -0.00313 -3.14136 3.12166 -0.01656 0.00225 -3.14098 -3.13953 0.00043 -0.00025 -3.14021 3.13797 -0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000021 0.003324 0.000540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.704052e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 9 10 11 11 13 13 14 14 15 15 16 3 4 5 9 12 24 25 10 22 23 8 9 13 10 14 11 12 12 17 15 18 16 19 16 20 21 1.8717 1.6207 1.6228 1.8522 1.4121 0.9871 1.002 1.3799 1.0183 1.014 1.4548 1.4311 1.4346 1.4472 1.4328 1.399 1.4179 1.4049 1.0971 1.3952 1.0933 1.3955 1.0959 1.4279 1.0949 1.0949 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 A36 A37 A38 A39 A40 A41 3 3 3 4 4 5 12 1 10 10 22 8 8 9 7 7 10 1 1 7 6 6 8 9 9 12 2 2 10 7 7 15 8 8 16 13 13 16 14 14 15 1 1 1 1 1 1 2 3 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 4 5 9 5 9 9 24 25 22 23 23 9 13 13 10 14 14 7 11 11 8 12 12 12 17 17 10 11 11 15 18 18 16 19 19 16 20 20 15 21 21 108.9318 106.393 97.375 119.0085 108.5193 114.2681 111.7226 106.6176 118.1696 122.3768 119.4533 116.7948 118.9659 124.2389 120.0682 118.4968 121.4346 122.4545 114.1111 123.4157 123.2439 117.5936 119.1623 118.9352 119.4548 121.6055 114.7346 123.6505 121.6144 120.746 119.1989 120.0481 121.3218 120.289 118.3892 120.5134 119.7657 119.7206 119.9556 120.1056 119.9387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 4 5 9 3 3 4 4 5 5 24 24 22 22 23 23 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 1 1 7 7 6 6 8 8 9 9 17 17 7 7 18 18 8 8 19 19 13 13 20 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 3 3 3 9 9 9 9 9 9 12 12 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 25 25 25 7 11 7 11 7 11 10 11 8 12 8 12 10 14 10 14 1 11 1 11 15 18 15 18 6 12 6 12 16 19 16 19 12 17 12 17 2 11 2 11 2 10 2 10 16 20 16 20 15 21 15 21 14 21 14 75.8325 -53.6097 -171.6488 73.4237 -105.0491 -173.7231 7.8041 -38.3239 143.2032 -179.534 0.2156 179.919 0.0705 0.124 -179.7245 0.2755 -179.9357 -179.9554 -0.1667 -179.1321 -0.8021 1.1123 179.4423 0.2648 -178.7764 -179.9846 0.9742 -179.9962 -0.15 0.2214 -179.9324 -0.0287 180.0088 179.757 -0.2054 179.6272 -1.134 1.1711 -179.5902 0.1281 -179.6272 -179.7268 0.5179 179.2591 -1.008 0.0374 179.7703 -0.1658 -179.9804 178.8673 -0.9473 0.1315 -179.9624 -179.9054 0.0008 -0.0346 -179.9409 179.7801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.17629999999986 AuxInfo=1/0/N:15,16,13,14,11,7,8,12,9,10,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1s7;s6s8;s9;s2s10s11;s7;s8;s13;s14s15;s11;s13;s14;s15;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.054065 0.000000 1.631965 5.883267 0.000000 1.452251 4.937627 2.485946 0.000000 1.451272 6.025930 2.503000 2.528757 0.000000 5.961202 2.773201 6.595295 6.483265 6.568751 0.000000 2.781424 4.172010 3.351134 3.913261 3.096637 3.740747 0.000000 4.080276 3.683909 4.627691 5.022333 4.454140 2.456463 1.415179 0.000000 1.757617 3.650563 2.687223 2.595883 2.577934 4.206752 1.404434 2.432997 0.000000 4.544263 2.401818 5.224138 5.125000 5.181039 1.418477 2.432740 1.404380 2.788686 0.000000 2.688001 2.373073 3.636631 2.823361 3.709702 3.696850 2.432950 2.808881 1.395279 2.414218 0.000000 3.998739 1.363534 4.821078 4.209165 4.882800 2.416272 2.808634 2.433028 2.414130 1.395326 1.391826 0.000000 3.101718 5.576361 3.352512 4.489680 2.910641 4.889227 1.404370 2.432890 2.449924 3.712006 3.723919 4.212936 0.000000 5.213763 4.851799 5.595586 6.299722 5.354515 2.867175 2.432845 1.404381 3.712169 2.450142 4.213190 3.724154 2.788744 0.000000 4.494123 6.397048 4.604957 5.884013 4.169928 5.098588 2.432840 2.808660 3.723885 4.212968 4.865735 5.060889 1.395251 2.414152 0.000000 5.381527 6.095065 5.587594 6.660811 5.240993 4.262330 2.808470 2.432746 4.212836 3.723913 5.060838 4.865716 2.414025 1.395180 1.391737 0.000000 2.831455 2.571080 3.812229 2.389087 3.990131 4.545039 3.428636 3.894592 2.175528 3.384566 1.086201 2.129511 4.621091 5.298969 5.847336 6.127456 0.000000 2.731005 6.248642 2.805171 4.182174 2.284798 5.880725 2.200015 3.440640 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41.41317 41.50075 41.51898 41.54977 191.62503 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 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 -88.34658 -18.81604 -18.80685 -18.75763 -18.75593 -14.04355 -9.98128 -9.97581 -9.93926 -9.93645 -9.93496 -9.93026 -9.92179 -9.91681 -9.91155 -9.90986 -7.94704 -5.96641 -5.96525 -5.96195 -1.11317 -1.01828 -0.98106 -0.97236 -0.87449 -0.82516 -0.77810 -0.73732 -0.70335 -0.68924 -0.64638 -0.61048 -0.59011 -0.58448 -0.54999 -0.53666 -0.50698 -0.48817 -0.46960 -0.45740 -0.44381 -0.42246 -0.42146 -0.40980 -0.40699 -0.39694 -0.37972 -0.36959 -0.35914 -0.34010 -0.32988 -0.32351 -0.31931 -0.30718 -0.30161 -0.28896 -0.27058 -0.26303 -0.25464 -0.24345 -0.23447 -0.19025 -0.08992 -0.04980 -0.03750 -0.01680 -0.01436 0.03448 0.04324 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AuxInfo=1/0/N:15,16,13,14,11,7,8,12,9,10,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1s7;s6s8;s9;s2s10s11;s7;s8;s13;s14s15;s11;s13;s14;s15;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.217164 0.000000 1.871666 5.953701 0.000000 1.620746 5.144473 2.845758 0.000000 1.622766 6.487339 2.801944 2.794826 0.000000 6.047314 2.648601 6.575497 6.633514 6.960069 0.000000 2.885031 4.276901 3.436074 4.163798 3.413054 3.797820 0.000000 4.204704 3.721453 4.684037 5.268042 4.827528 2.487607 1.454828 0.000000 1.852203 3.736680 2.797102 2.822136 2.921429 4.203171 1.431065 2.457955 0.000000 4.672708 2.383276 5.262224 5.338983 5.600051 1.379927 2.514103 1.447208 2.825159 0.000000 2.739498 2.483224 3.661067 2.956109 4.049276 3.695562 2.492022 2.860376 1.398982 2.464276 0.000000 4.070167 1.412099 4.818994 4.345667 5.255432 2.393167 2.867124 2.470768 2.415108 1.417906 1.404906 0.000000 3.254174 5.710134 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7.576392 5.233467 6.843353 4.743761 6.262303 3.450786 3.948266 4.687282 5.395464 5.929331 6.207763 2.159265 3.432421 1.094939 2.188163 6.842953 2.486306 4.324071 0.000000 6.613801 7.056401 6.703515 8.057433 6.535144 5.000932 3.948537 3.456544 5.377867 4.673233 6.215152 5.910609 3.438513 2.163157 2.190520 1.094937 7.289483 4.341175 2.465844 2.517202 0.000000 6.524334 2.217588 7.096420 6.886015 7.559580 1.018284 4.579814 3.389333 4.734463 2.065867 3.945456 2.542876 5.850335 3.968371 6.167092 5.362984 4.652031 6.759496 3.624603 7.247219 6.013609 0.000000 6.704044 3.658484 7.151026 7.442768 7.478705 1.014009 4.177829 2.739249 4.854461 2.104989 4.554138 3.334595 5.151678 2.672874 5.090235 4.020494 5.503581 6.191648 2.016219 6.103864 4.479837 1.755150 0.000000 5.153184 0.987114 5.938204 4.778089 6.509112 3.633664 4.770305 4.462065 3.952538 3.237518 2.568378 2.000055 6.194071 5.730564 7.119980 6.925737 2.440472 6.697833 5.948149 8.177331 7.876266 3.172372 4.644765 0.000000 2.362134 6.875601 1.001959 3.123413 2.901093 7.567669 4.310230 5.620741 3.677825 6.243598 4.547124 5.768543 4.204617 6.557087 5.392467 6.470595 4.541284 3.507577 7.565250 5.704498 7.421002 8.086632 8.136582 6.792228 0.000000 0.6364474 0.4132230 0.2683135 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6352 LenP2D= 21140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.72D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1138.36990010543 -1138.36172471689 0.008175388542 -1138.76508084825 -0.403356131359 -1138.82447790441 -0.059397056155 -1138.92636043318 -0.101882528776 -1138.93335043883 -0.006990005651 -1138.93517793078 -0.001827491951 -1138.93534721801 -0.000169287223 -1138.93537347382 -0.000026255816 -1138.93537495744 -0.000001483614 -1138.93537553719 -0.000000579750 -1138.93524311040 0.000132426785 -1138.93524336635 -0.000000255946 -1138.93524329445 0.000000071894 -1138.93524338944 -0.000000094990 -1138.93524339227 -0.000000002828 -1138.93524339265 -0.000000000381 -1138.93524339268 -0.000000000029 -1138.93524339266 0.000000000016 -1138.93524339269 -0.000000000023 -1138.93524339 20 1.136659768512e+03 -5.192486876863e+03 1.659637026945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.46605571e+00 2.75360475e-01 -1.08746266e+00 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.090236471 0.005566121 -0.030679375 0.007675189 0.029788136 -0.005600717 0.019573168 -0.045291033 -0.076385225 0.080622389 0.153223375 0.013190848 0.041787607 -0.124674970 0.106983418 0.017758709 -0.002711117 0.002497470 0.014298228 -0.010111801 0.002415977 -0.007209270 -0.002191629 0.002276241 -0.031780386 0.032813884 -0.009243820 -0.036341752 0.018801701 -0.003649825 0.010644495 -0.000727873 -0.002564064 0.004231585 -0.020421629 0.002233825 -0.002437895 -0.031513685 -0.006050318 -0.008866669 -0.021110972 -0.000323555 0.019467834 -0.002116974 -0.000361781 -0.022803306 0.005074075 0.000567304 0.005280657 0.002827828 0.001201186 0.007697721 0.005410590 0.002965473 -0.006080023 0.004287230 -0.000431034 0.002660047 -0.005299872 0.000160973 -0.004900199 -0.003957253 -0.000050182 -0.004942639 0.002570634 -0.004983189 -0.002922071 -0.003245567 0.000785114 -0.014161203 0.009266263 0.008755165 0.000984258 0.003744538 -0.003709909 0.153223375 0.033782455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1139.03187805109 -1139.03191445984 -0.000036408749 -1139.03189002921 0.000024430622 -1139.03191529729 -0.000025268073 -1139.03191651926 -0.000001221973 -1139.03189792066 0.000018598598 -1139.03189784086 0.000000079805 -1139.03189788928 -0.000000048427 -1139.03189810624 -0.000000216960 -1139.03189814113 -0.000000034885 -1139.03189814339 -0.000000002258 -1139.03189814358 -0.000000000191 -1139.03189814356 0.000000000014 -1139.03189814357 -0.000000000007 -1139.03189814 14 1.134561824427e+03 -5.097074927234e+03 1.613884171211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -88.313467 -18.817633 -18.792652 -18.776044 -18.775898 -14.035505 -9.986948 -9.981358 -9.960723 -9.947049 -9.942670 -9.941331 -9.926852 -9.921977 -9.918919 -9.916777 -7.903717 -5.923340 -5.922224 -5.921025 -0.994732 -0.993942 -0.907824 -0.890984 -0.872182 -0.812778 -0.770967 -0.723273 -0.696397 -0.686473 -0.643694 -0.597200 -0.585905 -0.552095 -0.526762 -0.512905 -0.498612 -0.473362 -0.461107 -0.458790 -0.449861 -0.412486 -0.407696 -0.404486 -0.397692 -0.392741 -0.381237 -0.361586 -0.347064 -0.341956 -0.328085 -0.324844 -0.315716 -0.296518 -0.276822 -0.266100 -0.257076 -0.249397 -0.242712 -0.238114 -0.233551 -0.186698 -0.113652 -0.088959 -0.058564 -0.052320 -0.011785 0.004406 0.009620 0.019931 0.038141 0.043287 0.056442 0.085947 0.103127 0.117796 0.125772 0.126348 0.142848 0.165136 0.175784 0.183823 0.200802 0.206052 0.221091 0.235751 0.243276 0.248622 0.250715 0.256472 0.280274 0.299788 0.311131 0.321146 0.327453 0.333406 0.341910 0.347891 0.353826 0.367101 0.367966 0.383133 0.385066 0.389859 0.399747 0.403011 0.406272 0.420635 0.425092 0.436556 0.442237 0.453850 0.475262 0.484481 0.509601 0.522607 0.531167 0.556718 0.562378 0.578414 0.581782 0.587885 0.605547 0.620981 0.633616 0.641676 0.648043 0.672883 0.689143 0.703309 0.732132 0.742512 0.755627 0.762403 0.779547 0.800100 0.808361 0.816942 0.842710 0.855188 0.869422 0.885028 0.897339 0.919991 0.932449 0.960036 0.976314 0.994968 1.020202 1.026722 1.078051 1.089842 1.119720 1.137153 1.168100 1.195052 1.217243 1.249579 1.284143 1.315025 1.353386 1.434962 1.452095 1.480068 1.620456 1.719216 5.028899 5.067120 5.114752 7.354755 22.228078 22.458728 22.559518 22.569721 22.591606 22.655390 22.683685 22.705142 22.754449 22.781714 31.471776 41.364404 41.422171 41.465798 41.498925 191.594276 121.098396 29.117182 29.119448 29.118204 29.118584 22.046361 15.955227 15.954908 15.952114 15.953772 15.953660 15.953057 15.954414 15.955598 15.955346 15.953849 18.408413 17.471005 17.477003 17.477343 2.560343 2.574342 2.770355 2.864154 1.889312 1.598938 1.595712 1.845479 1.710308 1.831713 2.269798 1.605273 1.705137 1.798927 1.564616 1.558564 1.455089 1.984095 1.944202 1.442967 1.707084 1.736161 1.831167 1.839543 1.173684 1.492332 1.483604 2.240789 1.289733 2.288450 1.532260 1.428093 1.377152 1.445025 2.173215 2.282256 2.226585 2.243885 1.483905 2.367209 1.419995 1.655575 3.211364 1.919181 2.031079 2.052402 2.194094 2.382129 2.075777 2.772167 1.769158 1.454830 1.502863 1.579157 1.407042 1.644910 1.604134 1.591559 1.310719 1.806740 1.960006 1.541113 1.213771 1.413543 1.448299 1.509272 1.444991 1.327015 1.530986 1.264456 1.312311 1.457494 1.804008 2.014431 1.743127 1.542085 1.698173 1.824572 1.873293 1.779124 1.627395 2.280358 1.617937 2.138876 1.825517 2.100432 2.185270 1.861213 2.154892 2.194664 2.282370 2.254001 2.068671 1.754677 1.990002 2.849503 2.489341 2.272405 2.617125 2.272848 1.879251 2.778003 2.573518 3.057344 2.603333 2.515311 2.758976 2.600559 2.672361 2.556190 2.666978 2.409825 2.290038 2.556910 2.531947 2.552713 2.548559 2.739370 3.123506 2.694492 2.753406 2.714830 2.977163 2.992531 2.883663 2.860099 2.884312 2.963354 2.965381 2.933048 2.952702 2.889348 2.985908 2.916509 2.727225 3.012993 2.937584 3.409569 3.391853 3.318515 3.638952 3.916053 3.896070 3.171725 4.787682 5.065408 13.804379 13.875105 13.872255 29.738701 57.411429 57.405907 57.400327 57.409968 57.411588 57.402276 57.403044 57.398130 57.392323 57.378397 80.071103 105.860834 105.855238 105.851327 105.845136 495.374985 1.134561824427D+03 PT4340.200S 2017-04-15T13:38:52.000+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 S O O O O N C C C C C C C C C C H H H H H H H H H 1.175403 -0.396637 -0.583659 -0.546234 -0.516562 -0.726135 0.642073 0.429721 -0.623899 0.117928 -0.408326 0.108908 -0.388455 -0.388956 -0.282277 -0.275393 0.316517 0.295494 0.202649 0.242482 0.237733 0.293697 0.331256 0.342057 0.400618 0.00000 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 S 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 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 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|24 H 1S|2S|25 H 1S|2S 0.74107 1.22733 0.97828 1.00460 1.15444 0.57110 1.79821 1.79641 1.79519 0.20899 0.20800 0.21017 0.71461 0.70373 0.66325 0.49866 0.28031 0.48165 1.13226 0.85952 0.94175 0.90095 1.16181 0.97584 1.32717 0.40468 0.22748 0.53912 1.13266 0.85919 0.96527 0.96020 1.07154 1.28893 0.97341 0.36970 0.54762 0.39538 1.13287 0.85886 0.98310 1.00777 1.18571 0.88171 1.19448 0.47774 0.31245 0.48185 1.13288 0.85888 0.98176 1.01470 1.20374 0.97928 1.07468 0.48217 0.36674 0.41407 1.15902 0.83140 0.81317 0.75838 0.95626 1.00449 1.19785 0.18282 0.22412 0.53692 1.17433 0.81379 0.75239 0.46978 0.89656 0.92459 0.78990 -0.52932 -0.10365 0.19305 1.17428 0.81385 0.74776 0.45986 0.90616 0.89985 0.81716 -0.29863 -0.10729 0.22775 1.17431 0.81382 0.73205 0.66886 0.75702 0.93978 0.90731 -0.10050 0.24638 0.27284 1.17435 0.81390 0.76368 0.34926 0.84183 0.94357 0.79536 0.00842 0.03592 0.19341 1.17429 0.81404 0.74394 0.57133 0.92328 0.93840 0.78442 0.01716 0.21646 0.24063 1.17431 0.81399 0.76169 0.31643 0.92625 0.76627 0.87482 0.01110 -0.02011 0.21825 1.17436 0.81398 0.75332 0.57223 0.96842 0.90115 0.74864 0.20353 0.04440 0.22790 1.17435 0.81404 0.75020 0.53586 0.92667 0.92113 0.77381 0.14949 0.07158 0.25922 1.17441 0.81411 0.75561 0.53664 0.91168 0.94568 0.74885 -0.01476 0.13354 0.24358 1.17441 0.81413 0.75394 0.53874 0.92234 0.93219 0.75199 0.05587 0.08352 0.23806 0.50229 0.20995 0.50932 0.20472 0.51969 0.27509 0.51499 0.24938 0.51576 0.25052 0.48350 0.15855 0.49507 0.18382 0.47877 0.14460 0.47582 0.14833 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 S O O O O N C C C C C C C C C C H H H H H H H H H 0.964014 -0.470584 -0.563916 -0.516540 -0.508895 -0.664419 0.618595 0.359252 -0.411873 0.080287 -0.423951 0.156989 -0.407924 -0.376357 -0.249338 -0.265184 0.287767 0.285954 0.205214 0.235633 0.233722 0.357957 0.321117 0.376626 0.375853 0.00000 -2.40944086e+00 2.37711761e-01 -4.64043534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1242 0.6042 -1.1795 6.2659 -92.5399 -84.5542 -108.5083 -3.8306 -7.6465 2.0694 2.6609 10.6466 -13.3075 -3.8306 -7.6465 2.0694 -126.4117 10.7277 8.5255 -35.8944 -27.8556 -39.7004 -3.4457 -0.2219 -0.4969 6.3253 -2512.6601 -1513.3693 -264.2315 -146.0407 -158.2527 -32.6678 -7.0791 4.1956 -10.8033 -833.0719 -533.7889 -396.0192 21.4669 -4.2627 -16.0445 0 -1139.0318981 7.983E-9 4.523E-5 1.9783264,7.9154593,-9.8937857,-2.847975,-5.6850055,1.5385217 C01 [X(C10H9N1O4S1)] -2.4094409 0.2377118 -0.4640435 @ -0.000191399 -0.000114779 -0.000111254 -0.000025458 0.000041724 -0.000010444 0.000002666 0.000028578 0.000051042 0.000073261 0.000113361 0.000008605 0.000022697 -0.000051892 0.000047670 0.000001723 0.000008137 0.000072646 -0.000045154 -0.000023962 0.000042378 0.000059851 -0.000017938 -0.000008386 0.000147762 -0.000015496 -0.000016965 -0.000064928 0.000076042 -0.000010651 -0.000045110 0.000027927 0.000002287 0.000062728 -0.000066363 -0.000007857 -0.000001154 0.000027843 -0.000006441 -0.000013733 -0.000009740 -0.000019438 -0.000009525 -0.000008437 -0.000004560 -0.000002369 0.000000535 0.000007677 0.000016552 -0.000011612 -0.000004197 0.000002239 -0.000007007 -0.000000070 -0.000002796 0.000011929 0.000013661 -0.000002482 0.000001184 -0.000003126 -0.000007633 0.000005343 0.000002155 0.000006835 -0.000002141 -0.000014668 0.000012743 0.000008802 -0.000025340 0.000004446 -0.000012817 0.000002528 -0.000001763 -0.000009219 -0.000007251 230.17629999999986 AuxInfo=1/0/N:15,16,13,14,11,7,8,12,9,10,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1s7;s6s8;s9;s2s10s11;s7;s8;s13;s14s15;s11;s13;s14;s15;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000008316 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.17629999999986 0 1 AuxInfo=1/0/N:15,16,13,14,11,7,8,12,9,10,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1s7;s6s8;s9;s2s10s11;s7;s8;s13;s14s15;s11;s13;s14;s15;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13686.inp" -scrdir="/scratch/" chk=000008316-Freq.chk nprocshared=12 mem=21GB #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 000008316 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 2 0 0 0 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 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| 0.000189 0.000046 0.005148 0.001344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.536025e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.5970158641 186 432 186 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 230.17629999999986 AuxInfo=1/0/N:15,16,13,14,11,7,8,12,9,10,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1s7;s6s8;s9;s2s10s11;s7;s8;s13;s14s15;s11;s13;s14;s15;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.217165 0.000000 1.871666 5.953702 0.000000 1.620745 5.144474 2.845758 0.000000 1.622766 6.487339 2.801945 2.794826 0.000000 6.047314 2.648601 6.575497 6.633514 6.960069 0.000000 2.885032 4.276901 3.436074 4.163798 3.413055 3.797819 0.000000 4.204704 3.721453 4.684037 5.268042 4.827527 2.487607 1.454827 0.000000 1.852203 3.736680 2.797102 2.822136 2.921429 4.203170 1.431065 2.457955 0.000000 4.672709 2.383277 5.262225 5.338983 5.600052 1.379927 2.514103 1.447209 2.825159 0.000000 2.739498 2.483225 3.661068 2.956109 4.049276 3.695561 2.492021 2.860375 1.398981 2.464276 0.000000 4.070168 1.412099 4.818995 4.345667 5.255432 2.393166 2.867125 2.470768 2.415108 1.417906 1.404906 0.000000 3.254174 5.710134 3.533679 4.799626 3.171468 4.976002 1.434556 2.489162 2.532993 3.814650 3.819891 4.301345 0.000000 5.366585 4.895109 5.674019 6.582038 5.722358 2.951706 2.481594 1.432758 3.765934 2.511966 4.292999 3.792109 2.833155 0.000000 4.647882 6.494921 4.763432 6.192289 4.421051 5.191230 2.459904 2.853359 3.794094 4.300544 4.951566 5.138205 1.395232 2.444667 0.000000 5.551289 6.154608 5.714364 6.972532 5.568546 4.346927 2.853633 2.465578 4.282983 3.791496 5.147408 4.936308 2.451263 1.395522 1.427907 0.000000 2.793721 2.772832 3.782716 2.381702 4.229098 4.581408 3.472117 3.957236 2.161054 3.464506 1.097078 2.189251 4.692960 5.389715 5.917052 6.213068 0.000000 2.808864 6.347613 3.044878 4.421289 2.362993 5.939359 2.187109 3.478778 2.782560 4.696184 4.177189 4.942608 1.093277 3.926301 2.160907 3.442844 4.864491 0.000000 6.350038 5.024406 6.653462 7.466652 6.776791 2.642277 3.482845 2.199456 4.653492 2.755388 4.946048 4.163517 3.928690 1.095888 3.429303 2.145396 6.031281 5.021752 0.000000 5.245048 7.576392 5.233467 6.843353 4.743761 6.262303 3.450786 3.948266 4.687282 5.395464 5.929331 6.207763 2.159265 3.432421 1.094939 2.188163 6.842953 2.486306 4.324071 0.000000 6.613801 7.056402 6.703516 8.057433 6.535144 5.000932 3.948537 3.456544 5.377867 4.673233 6.215152 5.910610 3.438514 2.163157 2.190520 1.094937 7.289483 4.341174 2.465843 2.517202 0.000000 6.524335 2.217588 7.096420 6.886015 7.559580 1.018284 4.579814 3.389333 4.734463 2.065866 3.945456 2.542875 5.850335 3.968371 6.167092 5.362984 4.652031 6.759495 3.624603 7.247218 6.013609 0.000000 6.704044 3.658484 7.151026 7.442768 7.478705 1.014010 4.177828 2.739249 4.854461 2.104988 4.554137 3.334595 5.151677 2.672873 5.090235 4.020494 5.503581 6.191647 2.016219 6.103864 4.479836 1.755150 0.000000 5.153184 0.987113 5.938204 4.778089 6.509112 3.633663 4.770305 4.462064 3.952537 3.237518 2.568378 2.000054 6.194070 5.730564 7.119980 6.925736 2.440472 6.697833 5.948149 8.177330 7.876265 3.172371 4.644765 0.000000 2.362134 6.875602 1.001959 3.123412 2.901093 7.567669 4.310230 5.620741 3.677825 6.243599 4.547125 5.768544 4.204618 6.557088 5.392468 6.470595 4.541284 3.507578 7.565250 5.704498 7.421002 8.086632 8.136582 6.792228 0.000000 C10H9NO4S 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 0 230.17629999999986 AuxInfo=1/0/N:15,16,13,14,11,7,8,12,9,10,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1s7;s6s8;s9;s2s10s11;s7;s8;s13;s14s15;s11;s13;s14;s15;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6364474 0.4132230 0.2683135 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6352 LenP2D= 21140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.72D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1138.42688552547 -1138.18105364192 0.245831883554 -1138.38829344014 -0.207239798222 -1138.01153033613 0.376763104014 -1139.01206344499 -1.000533108869 -1138.95111463084 0.060948814155 -1139.01397626636 -0.062861635524 -1139.03151342910 -0.017537162741 -1139.03185491106 -0.000341481954 -1139.03191333289 -0.000058421831 -1139.03193379079 -0.000020457900 -1139.03193557854 -0.000001787752 -1139.03189570753 0.000039871006 -1139.03189548941 0.000000218120 -1139.03189573597 -0.000000246554 -1139.03189587898 -0.000000143012 -1139.03189593966 -0.000000060680 -1139.03189594265 -0.000000002986 -1139.03189594281 -0.000000000161 -1139.03189594284 -0.000000000038 -1139.03189594284 0.000000000002 -1139.03189594285 -0.000000000006 -1139.03189594 22 1.134561833474e+03 -5.097074905867e+03 1.613884160586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154627684. IVT= 126040 IEndB= 126040 NGot= 2818572288 MDV= 2667214113 LenX= 2667214113 LenY= 2667179076 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509251. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.86D-15 1.28D-09 XBig12= 9.34D+02 1.97D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.86D-15 1.28D-09 XBig12= 3.00D+02 3.42D+00. 75 vectors produced by pass 2 Test12= 9.86D-15 1.28D-09 XBig12= 1.08D+00 1.92D-01. 75 vectors produced by pass 3 Test12= 9.86D-15 1.28D-09 XBig12= 1.04D-03 3.41D-03. 65 vectors produced by pass 4 Test12= 9.86D-15 1.28D-09 XBig12= 3.65D-07 4.57D-05. 15 vectors produced by pass 5 Test12= 9.86D-15 1.28D-09 XBig12= 2.94D-11 4.78D-07. 3 vectors produced by pass 6 Test12= 9.86D-15 1.28D-09 XBig12= 5.17D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.57D-15 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.644 -0.567 204.694 -1.507 0.294 77.821 507.918 11.485 501.138 -19.829 -5.747 168.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1180.600S 2017-04-15T21:42:51.000+02:00 -88.31347 -18.81763 -18.79265 -18.77604 -18.77590 -14.03550 -9.98695 -9.98136 -9.96072 -9.94705 -9.94267 -9.94133 -9.92685 -9.92198 -9.91892 -9.91678 -7.90372 -5.92334 -5.92222 -5.92102 -0.99473 -0.99394 -0.90782 -0.89098 -0.87218 -0.81278 -0.77097 -0.72327 -0.69640 -0.68647 -0.64369 -0.59720 -0.58590 -0.55210 -0.52676 -0.51291 -0.49861 -0.47336 -0.46111 -0.45879 -0.44986 -0.41249 -0.40770 -0.40449 -0.39769 -0.39274 -0.38124 -0.36159 -0.34706 -0.34196 -0.32808 -0.32484 -0.31572 -0.29652 -0.27682 -0.26610 -0.25708 -0.24940 -0.24271 -0.23811 -0.23355 -0.18670 -0.11365 -0.08896 -0.05856 -0.05232 -0.01178 0.00441 0.00962 0.01993 0.03814 0.04329 0.05644 0.08595 0.10313 0.11780 0.12577 0.12635 0.14285 0.16514 0.17578 0.18382 0.20080 0.20606 0.22109 0.23574 0.24328 0.24863 0.25072 0.25647 0.28028 0.29979 0.31113 0.32114 0.32745 0.33341 0.34190 0.34789 0.35383 0.36710 0.36797 0.38313 0.38507 0.38986 0.39975 0.40301 0.40627 0.42063 0.42509 0.43655 0.44224 0.45385 0.47526 0.48448 0.50960 0.52260 0.53117 0.55672 0.56237 0.57841 0.58178 0.58788 0.60555 0.62098 0.63361 0.64168 0.64804 0.67288 0.68914 0.70331 0.73213 0.74251 0.75563 0.76241 0.77955 0.80010 0.80836 0.81694 0.84271 0.85519 0.86942 0.88502 0.89734 0.91999 0.93245 0.96004 0.97632 0.99497 1.02020 1.02673 1.07805 1.08985 1.11972 1.13715 1.16810 1.19506 1.21725 1.24958 1.28414 1.31502 1.35339 1.43496 1.45209 1.48007 1.62045 1.71922 5.02890 5.06712 5.11475 7.35475 22.22808 22.45873 22.55952 22.56972 22.59161 22.65539 22.68369 22.70514 22.75445 22.78171 31.47178 41.36440 41.42217 41.46580 41.49892 191.59428 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 S O O O O N C C C C C C C C C C H H H H H H H H H 0.964027 -0.470583 -0.563917 -0.516543 -0.508890 -0.664422 0.618604 0.359240 -0.411943 0.080297 -0.423892 0.156994 -0.407927 -0.376347 -0.249344 -0.265178 0.287759 0.285950 0.205210 0.235635 0.233719 0.357958 0.321117 0.376626 0.375853 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 S O O O O N C C C C C C C C C C 0.964027 -0.093957 -0.188065 -0.516543 -0.508890 0.014653 0.618604 0.359240 -0.411943 0.080297 -0.136134 0.156994 -0.121977 -0.171137 -0.013709 -0.031459 0.00000 -2.40257956e+00 -2.27798318e-01 5.03061668e-01 2.20644038e+02 -5.67011284e-01 2.04694208e+02 -1.50702313e+00 2.93573393e-01 7.78207188e+01 -12.2416 -0.0029 -0.0019 -0.0011 3.4359 7.9204 41.0090 70.8165 110.5986 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 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 41.0039 70.8140 110.5984 121.2950 140.8087 172.9054 192.3167 222.5369 251.0717 263.1601 295.9142 301.9919 315.7080 325.7160 330.5515 370.0398 383.3024 407.4305 429.7141 438.7982 476.8603 512.2168 529.8361 561.1113 580.1445 603.6320 618.7759 706.4738 713.6192 737.3165 765.2223 820.3139 825.8149 871.8350 881.4114 902.0514 916.6592 952.5913 958.6367 993.4492 1037.9821 1041.4547 1080.5506 1108.5820 1165.2979 1181.0862 1189.8719 1246.8345 1282.0672 1321.0208 1376.5136 1402.8320 1430.6942 1458.1136 1484.8032 1528.6024 1583.9881 1601.6064 1630.8616 1633.6292 3123.6159 3127.2266 3143.0311 3160.0225 3173.9356 3473.0991 3555.8562 3616.7555 3706.7193 8.7604 5.3054 4.3126 4.3566 7.5684 1.8767 6.3409 9.0027 2.6236 4.9147 4.6647 1.1430 8.3653 4.6715 4.9736 3.4056 1.5819 8.9084 2.7009 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