Gaussian 09 GINC-KIMIK2064 CBGUSER 000096963 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.2417999999999 0 1 AuxInfo=1/0/N:13,14,15,8,9,10,12,11,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:25SS1O1NNNN2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s5;s1;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28075.inp" -scrdir="/scratch/" chk=000096963.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 000096963 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 13 13 13 14 14 14 15 15 15 12 15 11 10 9 11 13 10 11 14 8 12 16 9 12 9 10 17 18 19 20 21 22 23 24 25 1.7224 1.8171 1.7042 1.2281 1.392 1.434 1.4697 1.426 1.4572 1.4697 1.3658 1.3694 1.0114 1.3714 1.3162 1.3658 1.4229 1.0944 1.0934 1.0943 1.0945 1.0944 1.0928 1.0934 1.093 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 12 9 9 11 10 10 11 8 8 12 9 6 6 9 4 4 7 3 3 5 2 2 4 1 1 6 4 4 4 17 17 18 5 5 5 20 20 21 1 1 1 23 23 24 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 11 13 13 11 14 14 12 16 16 12 9 10 10 7 8 8 5 8 8 4 5 5 6 7 7 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 101.4671 119.1835 118.7764 122.04 126.1866 114.8218 118.9916 106.9716 126.7012 126.3271 104.5678 105.3165 129.8449 124.8386 126.4514 122.2622 111.2864 125.4236 122.6251 111.9512 121.8077 122.6144 115.5778 120.6832 127.4591 111.8576 109.1211 111.9129 109.1707 108.6099 109.4225 108.5723 109.1628 109.1749 112.6361 109.4098 108.2074 108.2029 110.3653 109.1706 110.4145 108.722 109.4689 108.659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 11 11 13 13 9 9 13 13 9 9 9 11 11 11 11 11 14 14 10 10 14 14 10 10 10 11 11 11 12 12 16 16 8 8 16 16 12 12 9 9 6 6 10 10 6 6 9 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 15 15 15 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 8 8 8 8 12 12 12 12 9 9 12 12 9 9 9 9 10 10 10 10 6 7 23 24 25 7 8 7 8 2 5 2 5 17 18 19 17 18 19 3 8 3 8 2 4 2 4 20 21 22 20 21 22 9 10 9 10 1 7 1 7 4 8 1 6 4 7 4 7 3 5 3 5 149.904 -30.0025 -58.2512 -177.6925 62.9136 179.8953 -0.0798 -0.0067 -179.9818 -179.851 0.1171 0.0477 -179.9842 119.7405 -0.4927 -120.712 -60.1585 179.6082 59.3889 -179.9333 0.0017 0.0446 179.9796 179.8861 -0.0817 -0.091 179.9412 -120.086 120.3545 0.1329 59.8936 -59.6659 -179.8875 -0.0206 179.9871 -179.9817 0.026 -179.9049 0.0152 0.0564 179.9764 -179.9883 -0.0109 179.9106 -0.0028 179.9985 0.02 -0.0088 -179.9873 -0.0254 -179.9625 179.9837 0.0466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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= 34796 LenC2= 6253 LenP2D= 20331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.31D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00440 0.00768 0.00771 0.01026 0.01101 0.01201 0.01258 0.01550 0.01649 0.02035 0.02067 0.02084 0.02090 0.02397 0.03937 0.07545 0.07566 0.07677 0.07725 0.09931 0.10410 0.13145 0.15938 0.16000 0.16000 0.16001 0.16012 0.16024 0.16027 0.16102 0.16457 0.20623 0.23901 0.24904 0.24999 0.25000 0.25000 0.25001 0.25017 0.25144 0.25343 0.28990 0.31226 0.33494 0.34301 0.34309 0.34321 0.34357 0.34417 0.34444 0.34463 0.34482 0.34795 0.35529 0.35737 0.35824 0.38800 0.39541 0.41631 0.43513 0.45760 0.45971 0.46827 0.47330 0.51010 0.53394 0.60807 0.91673 RFO step: Lambda=-1.72649791D-06. 1 2 3 0.00170267 0.00000312 0.00000000 0.00000336 0.00000226 0.00000226 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 A42 A43 A44 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 3.39270 3.56166 3.24652 2.39686 2.62150 2.66214 2.79304 2.74232 2.67473 2.80033 2.64966 2.62140 1.92752 2.63049 2.56938 2.64515 2.70727 2.08312 2.07891 2.08316 2.08293 2.08295 2.07829 2.07513 2.07928 2.07523 1.72295 2.09244 2.09230 2.09845 2.20993 2.02151 2.05175 1.86529 2.18221 2.23564 1.81770 1.83511 2.28143 2.16665 2.21823 2.11658 1.94837 2.14138 2.20460 1.93720 2.10703 2.13259 2.04356 2.13110 2.19377 1.95832 1.91851 1.87614 1.91830 1.93394 1.88329 1.93399 1.91810 1.91829 1.87120 1.88541 1.93557 1.93556 1.90848 1.83531 1.90867 1.94094 1.92713 1.94084 3.13845 -0.00362 -1.05095 -3.13651 1.06114 3.14051 -0.00206 -0.00146 3.13915 3.14010 0.00202 -0.00111 -3.13919 2.10765 0.00122 -2.10515 -1.03432 -3.14075 1.03606 -3.14056 0.00015 0.00046 3.14118 -3.13914 -0.00111 0.00303 3.14106 -2.10828 2.10217 -0.00310 1.03280 -1.03994 3.13797 -0.00140 3.14064 -3.13370 0.00834 -3.14025 0.00177 -0.00833 3.13369 3.14108 0.00039 3.14071 -0.00133 -3.14011 0.00064 0.00108 -3.14136 -0.00153 3.14098 3.14057 -0.00010 0.00019 -0.00025 0.00011 0.00049 -0.00009 0.00005 0.00005 -0.00008 -0.00019 0.00003 -0.00007 0.00018 0.00001 0.00000 0.00006 0.00009 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00022 0.00001 -0.00018 0.00017 0.00002 0.00009 -0.00011 -0.00009 0.00003 0.00006 -0.00018 -0.00001 0.00005 -0.00004 -0.00010 -0.00004 0.00014 -0.00005 0.00002 0.00003 0.00024 -0.00026 0.00002 -0.00007 -0.00007 0.00013 0.00002 -0.00006 0.00000 0.00004 -0.00002 0.00004 0.00000 -0.00002 -0.00005 -0.00001 0.00004 0.00004 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00007 -0.00005 0.00007 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00008 0.00005 -0.00008 0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00007 -0.00003 -0.00003 0.00006 0.00005 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00016 -0.00026 -0.00013 -0.00003 -0.00005 0.00021 -0.00006 0.00001 -0.00028 -0.00010 -0.00004 0.00026 0.00003 0.00002 -0.00001 0.00000 0.00017 -0.00002 0.00017 -0.00002 0.00002 0.00001 0.00008 0.00006 0.00008 0.00006 0.00003 -0.00003 -0.00032 0.00035 0.00013 0.00061 -0.00074 0.00002 0.00001 -0.00002 -0.00003 -0.00005 0.00000 0.00004 -0.00008 -0.00002 0.00010 0.00021 -0.00009 -0.00012 0.00080 -0.00080 0.00000 -0.00006 0.00010 -0.00005 0.00006 0.00004 0.00006 -0.00007 -0.00002 -0.00006 0.00000 -0.00001 0.00016 -0.00002 -0.00007 -0.00005 0.00027 -0.00016 0.00032 -0.00012 -0.00016 -0.00014 -0.00187 -0.00204 0.00243 0.00251 0.00260 0.00005 0.00033 0.00009 0.00038 0.00061 -0.00043 0.00056 -0.00047 -0.00002 0.00001 0.00003 0.00003 0.00006 0.00008 -0.00057 0.00014 -0.00046 0.00025 -0.00087 0.00019 -0.00097 0.00008 -0.00006 -0.00003 -0.00006 0.00003 0.00006 0.00004 -0.00036 -0.00020 -0.00015 0.00001 0.00004 0.00018 -0.00018 -0.00004 -0.00006 -0.00033 0.00025 0.00009 0.00019 0.00043 0.00004 0.00028 0.00029 -0.00045 0.00048 -0.00026 0.00035 -0.00141 0.00013 0.00041 0.00001 -0.00034 0.00003 -0.00035 0.00024 0.00001 -0.00009 0.00040 0.00001 0.00003 0.00014 0.00012 0.00005 0.00006 -0.00009 0.00009 0.00003 0.00006 0.00000 0.00006 0.00009 0.00001 -0.00038 0.00014 -0.00006 -0.00007 -0.00006 -0.00033 0.00039 -0.00032 0.00025 0.00013 -0.00032 0.00015 0.00005 -0.00020 -0.00015 -0.00003 0.00018 -0.00031 0.00011 0.00020 -0.00017 0.00022 -0.00004 -0.00030 -0.00002 0.00032 0.00011 -0.00029 0.00003 0.00023 -0.00017 0.00010 0.00015 0.00010 -0.00039 -0.00013 0.00020 0.00008 0.00000 0.00030 0.00030 -0.00025 -0.00014 -0.00018 0.00316 0.00443 -0.00214 -0.00202 -0.00213 0.00127 0.00110 0.00117 0.00100 0.00413 -0.00211 0.00422 -0.00201 0.00057 0.00041 0.00045 0.00048 0.00032 0.00036 -0.00033 -0.00213 -0.00045 -0.00226 -0.00353 0.00280 -0.00340 0.00293 -0.00080 -0.00079 -0.00071 -0.00091 -0.00090 -0.00082 0.00160 0.00117 -0.00353 -0.00396 -0.00057 -0.00169 0.00476 0.00365 -0.00009 0.00006 -0.00016 0.00101 -0.00091 -0.00106 -0.00051 -0.00066 -0.00047 0.00142 -0.00097 0.00091 0.00019 -0.00166 0.00000 0.00038 -0.00003 -0.00013 -0.00003 -0.00035 -0.00004 -0.00008 -0.00013 0.00066 0.00004 0.00005 0.00013 0.00012 0.00021 0.00005 0.00007 0.00007 0.00005 0.00007 0.00008 0.00012 0.00017 0.00007 -0.00035 0.00011 -0.00038 0.00027 0.00007 0.00027 -0.00035 -0.00031 0.00024 0.00010 -0.00035 0.00011 0.00005 -0.00016 -0.00022 -0.00005 0.00028 -0.00010 0.00002 0.00008 0.00063 -0.00058 -0.00005 -0.00036 0.00008 0.00028 0.00017 -0.00025 0.00009 0.00016 -0.00019 0.00003 0.00014 0.00008 -0.00023 -0.00014 0.00013 0.00003 0.00027 0.00015 0.00062 -0.00036 -0.00030 -0.00032 0.00129 0.00240 0.00029 0.00049 0.00047 0.00131 0.00143 0.00126 0.00138 0.00474 -0.00253 0.00479 -0.00249 0.00056 0.00042 0.00048 0.00051 0.00037 0.00043 -0.00089 -0.00199 -0.00091 -0.00201 -0.00439 0.00299 -0.00437 0.00301 -0.00086 -0.00082 -0.00076 -0.00088 -0.00084 -0.00078 0.00124 0.00097 -0.00368 -0.00395 -0.00054 -0.00151 0.00458 0.00361 -0.00016 -0.00027 0.00008 0.00110 -0.00072 -0.00062 -0.00048 -0.00037 -0.00018 0.00096 -0.00049 0.00065 3.39290 3.56000 3.24652 2.39724 2.62147 2.66202 2.79300 2.74198 2.67468 2.80025 2.64952 2.62206 1.92755 2.63053 2.56950 2.64527 2.70749 2.08317 2.07898 2.08324 2.08297 2.08302 2.07837 2.07525 2.07945 2.07531 1.72260 2.09255 2.09192 2.09872 2.21000 2.02178 2.05140 1.86498 2.18246 2.23574 1.81735 1.83521 2.28148 2.16649 2.21801 2.11653 1.94864 2.14128 2.20462 1.93728 2.10765 2.13201 2.04351 2.13074 2.19385 1.95859 1.91868 1.87589 1.91839 1.93409 1.88310 1.93402 1.91825 1.91837 1.87097 1.88527 1.93570 1.93559 1.90875 1.83546 1.90929 1.94057 1.92683 1.94053 3.13974 -0.00123 -1.05066 -3.13601 1.06161 -3.14137 -0.00063 -0.00020 3.14053 -3.13835 -0.00051 0.00367 3.14151 2.10821 0.00164 -2.10467 -1.03381 -3.14038 1.03650 -3.14146 -0.00183 -0.00045 3.13917 3.13966 0.00188 -0.00134 -3.13912 -2.10914 2.10135 -0.00387 1.03192 -1.04078 3.13719 -0.00016 -3.14158 -3.13738 0.00439 -3.14079 0.00025 -0.00375 3.13730 3.14093 0.00012 3.14079 -0.00023 -3.14083 0.00002 0.00060 3.14146 -0.00171 -3.14125 3.14009 0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000492 0.000086 0.006294 0.001703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.884506e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 13 13 13 14 14 14 15 15 15 12 15 11 10 9 11 13 10 11 14 8 12 16 9 12 9 10 17 18 19 20 21 22 23 24 25 1.7953 1.8848 1.718 1.2684 1.3872 1.4087 1.478 1.4512 1.4154 1.4819 1.4021 1.3872 1.02 1.392 1.3597 1.3998 1.4326 1.1023 1.1001 1.1024 1.1022 1.1022 1.0998 1.0981 1.1003 1.0982 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 12 9 9 11 10 10 11 8 8 12 9 6 6 9 4 4 7 3 3 5 2 2 4 1 1 6 4 4 4 17 17 18 5 5 5 20 20 21 1 1 1 23 23 24 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 11 13 13 11 14 14 12 16 16 12 9 10 10 7 8 8 5 8 8 4 5 5 6 7 7 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 98.7179 119.8881 119.8797 120.2321 126.6196 115.8238 117.5566 106.8732 125.0316 128.0927 104.1464 105.1439 130.7163 124.1398 127.0955 121.2713 111.6332 122.6922 126.3141 110.9936 120.7236 122.1887 117.0873 122.103 125.6937 112.2033 109.9223 107.4949 109.9106 110.8063 107.9045 110.8092 109.8993 109.9098 107.2117 108.0262 110.8997 110.8995 109.3479 105.1556 109.3585 111.2075 110.4165 111.2022 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 12 12 12 11 11 13 13 9 9 13 13 9 9 9 11 11 11 11 11 14 14 10 10 14 14 10 10 10 11 11 11 12 12 16 16 8 8 16 16 12 12 9 9 6 6 10 10 6 6 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 12 12 15 15 15 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 8 8 8 8 12 12 12 12 9 9 12 12 9 9 9 9 10 10 10 6 7 23 24 25 7 8 7 8 2 5 2 5 17 18 19 17 18 19 3 8 3 8 2 4 2 4 20 21 22 20 21 22 9 10 9 10 1 7 1 7 4 8 1 6 4 7 4 7 3 5 3 179.8201 -0.2077 -60.2151 -179.7086 60.7988 -180.0621 -0.1182 -0.0837 179.8602 -180.0855 0.1158 -0.0638 180.1375 120.7594 0.0699 -120.6162 -59.2623 -179.9518 59.3621 -179.941 0.0088 0.0265 179.9763 180.1407 -0.0638 0.1737 -180.0308 -120.7954 120.4455 -0.1779 59.1751 -59.584 179.7926 -0.08 -180.0548 -179.5477 0.4776 -179.9232 0.1011 -0.4772 179.5472 179.9708 0.0224 179.9494 -0.076 -179.9151 0.0368 0.0617 180.0136 -0.0878 -180.0354 179.9416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.2417999999999 AuxInfo=1/0/N:13,14,15,8,9,10,12,11,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:25SS1O1NNNN2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s5;s1;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.836604 0.000000 5.630078 5.135020 0.000000 5.131110 2.745246 4.149245 0.000000 6.180892 2.775678 2.360476 2.446192 0.000000 2.692367 5.857211 2.960161 3.510088 3.692927 0.000000 2.730626 5.211244 4.581570 2.467158 4.102906 2.224770 0.000000 3.844072 4.525982 2.327496 2.415065 2.361165 1.365809 2.259671 0.000000 3.820644 4.019932 3.585396 1.391977 2.743606 2.171692 1.371434 1.365769 0.000000 5.179333 4.128227 1.228115 2.921675 1.425987 2.525957 3.625650 1.422911 2.471915 0.000000 6.243650 1.704157 3.705095 1.433958 1.457178 4.156329 3.740484 2.821895 2.437294 2.571085 0.000000 1.722355 6.144837 4.253489 3.482443 4.486932 1.369386 1.316183 2.198304 2.126313 3.596965 4.528950 0.000000 5.620917 3.118428 5.615918 1.469683 3.825683 4.613075 2.920166 3.737540 2.463168 4.389356 2.540131 4.190464 0.000000 7.541093 3.091683 2.774894 3.798379 1.469744 4.945538 5.569382 3.697604 4.213086 2.439925 2.521820 5.880388 5.058216 0.000000 1.817104 8.140023 6.890748 5.427616 6.988516 3.991114 3.059156 4.838824 4.365088 6.236377 6.724864 2.740944 5.492020 8.419623 0.000000 2.924378 6.643717 2.901810 4.453648 4.241840 1.011402 3.192397 2.130614 3.156391 2.895664 4.942400 2.130513 5.611764 5.316747 4.451660 0.000000 6.304787 3.025850 6.088624 2.100351 4.170069 5.281899 3.657361 4.360599 3.170308 4.878428 2.828132 4.898405 1.094422 5.265054 5.993312 6.261260 0.000000 4.966435 4.206805 6.056745 2.134259 4.578964 4.495294 2.449221 3.921734 2.556142 4.864374 3.454614 3.764215 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.11987 -88.04154 -18.75155 -14.08149 -14.08017 -14.07036 -14.01800 -10.02582 -10.02132 -10.00830 -9.98959 -9.95733 -9.93707 -9.93465 -9.92386 -7.72418 -7.64361 -5.74765 -5.74135 -5.73285 -5.66748 -5.65998 -5.65407 -1.00454 -0.98338 -0.93006 -0.87189 -0.84558 -0.78925 -0.73762 -0.70517 -0.66896 -0.65791 -0.62718 -0.59921 -0.58682 -0.57219 -0.53201 -0.50938 -0.48243 -0.46230 -0.44523 -0.42831 -0.42438 -0.41610 -0.41360 -0.40242 -0.39001 -0.37346 -0.36978 -0.36134 -0.35498 -0.33506 -0.33432 -0.32091 -0.29199 -0.28076 -0.26305 -0.23449 -0.23051 -0.21928 -0.19055 -0.18633 -0.07200 -0.06405 -0.02354 0.00652 0.03033 0.05276 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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0.50847 0.22358 0.51017 0.23004 0.51022 0.23227 0.51017 0.23178 0.50649 0.22001 0.50819 0.21413 0.50726 0.23131 0.50683 0.19981 4.5414 0.5453 -0.7529 4.6356 -97.5511 -106.4480 -102.6970 7.3032 -4.3345 -0.7909 4.6809 -4.2160 -0.4649 7.3032 -4.3345 -0.7909 68.8842 -10.0199 -2.1477 27.4602 -33.0753 -20.1675 -7.3335 -13.4071 3.2593 -4.3835 -4163.8649 -1487.6429 -151.9816 434.8459 -103.3172 124.2327 6.0198 -19.4965 5.8449 -1027.9476 -784.9645 -267.3479 -6.5773 -1.6867 60.2077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.2417999999999 AuxInfo=1/0/N:13,14,15,8,9,10,12,11,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:25SS1O1NNNN2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s5;s1;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.928004 0.000000 5.874738 5.129899 0.000000 5.235763 2.721948 4.191599 0.000000 6.309915 2.746919 2.388095 2.409110 0.000000 2.791884 5.896993 3.098671 3.553624 3.750389 0.000000 2.814315 5.210102 4.718604 2.488266 4.127183 2.280006 0.000000 3.968316 4.533908 2.411096 2.428926 2.376550 1.402139 2.309459 0.000000 3.928364 4.005883 3.683988 1.387240 2.745122 2.225031 1.391995 1.399754 0.000000 5.321464 4.131971 1.268365 2.923870 1.451176 2.576641 3.678401 1.432628 2.502512 0.000000 6.335124 1.717986 3.706596 1.408746 1.415404 4.183372 3.743612 2.815942 2.420053 2.561191 0.000000 1.795341 6.174987 4.398051 3.526898 4.533662 1.387185 1.359655 2.240398 2.170583 3.650738 4.552471 0.000000 5.752999 3.037230 5.669519 1.478011 3.776601 4.688009 2.968076 3.776714 2.480292 4.401590 2.503161 4.273128 0.000000 7.702755 3.019399 2.794496 3.757052 1.481872 5.033096 5.608325 3.734742 4.226916 2.485026 2.477897 5.952127 4.981048 0.000000 1.884752 8.076338 7.190865 5.381623 7.059902 4.143925 2.972766 4.952333 4.358159 6.384611 6.701720 2.793079 5.396185 8.531948 0.000000 3.056151 6.678059 3.027656 4.494433 4.294880 1.019999 3.263789 2.155996 3.212197 2.932910 4.962369 2.170373 5.688466 5.405350 4.700602 0.000000 6.458631 2.928973 6.138883 2.123678 4.120798 5.374542 3.724971 4.413140 3.204936 4.896854 2.799059 5.001288 1.102342 5.171936 6.046721 6.353369 0.000000 5.036404 4.127465 6.082019 2.091019 4.499521 4.507220 2.425263 3.903674 2.504539 4.831801 3.387763 3.784809 1.100111 5.828209 4.433061 5.527032 1.812988 0.000000 6.457519 2.929280 6.136811 2.123547 4.119732 5.372027 3.724212 4.411190 3.203988 4.894888 2.799561 4.999805 1.102363 5.171174 6.048839 6.352352 1.782564 1.813037 0.000000 8.280133 2.895551 3.556205 4.083038 2.126681 5.679392 6.085366 4.367817 4.713185 3.219124 2.761391 6.523359 5.156403 1.102239 9.016641 6.088756 5.110102 6.067509 5.411431 0.000000 8.279717 2.898971 3.552854 4.084861 2.126820 5.677487 6.085969 4.366715 4.713836 3.217031 2.764449 6.522895 5.158376 1.102248 9.018808 6.087858 5.414312 6.069217 5.111347 1.783764 0.000000 7.766139 4.111937 2.224049 4.499416 2.090445 4.994380 5.999539 3.869341 4.679827 2.452811 3.372928 6.101653 5.839643 1.099785 8.812024 5.158173 6.091982 6.589965 6.091641 1.813653 1.813659 0.000000 2.475786 7.709074 7.220121 5.079108 6.885306 4.298104 2.847274 4.927104 4.186958 6.334949 6.419663 2.958012 4.971053 8.355292 1.098112 4.953099 5.453499 3.992682 5.742935 8.714181 8.899157 8.706559 0.000000 2.418124 9.174358 8.118767 6.481874 8.125382 5.029414 4.064548 5.959530 5.443716 7.385598 7.799595 3.744626 6.459400 9.590631 1.100308 5.449733 7.084908 5.465341 7.088280 10.083960 10.086980 9.828665 1.814028 0.000000 2.475970 7.717638 7.229809 5.087299 6.895278 4.304803 2.853643 4.935772 4.195273 6.344482 6.429206 2.963696 4.976548 8.365831 1.098166 4.961574 5.745641 3.996359 5.461042 8.906990 8.726864 8.717838 1.803652 1.814015 0.000000 0.9357907 0.2854738 0.2196648 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= 178 178 178 178 178 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 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= 34796 LenC2= 6241 LenP2D= 20254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.44D-03 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1400.01522705191 -1399.26668291548 0.748544136426 -1399.88140693098 -0.614724015499 -1400.23567094901 -0.354264018033 -1400.25726371247 -0.021592763458 -1400.28952041499 -0.032256702521 -1400.29200080090 -0.002480385906 -1400.29310623522 -0.001105434327 -1400.29323464688 -0.000128411659 -1400.29328204861 -0.000047401731 -1400.29328656975 -0.000004521133 -1400.29343750368 -0.000150933932 -1400.29343700664 0.000000497041 -1400.29343784152 -0.000000834887 -1400.29343796247 -0.000000120945 -1400.29343797698 -0.000000014512 -1400.29343797810 -0.000000001116 -1400.29343797814 -0.000000000040 -1400.29343797819 -0.000000000056 -1400.29343797818 0.000000000015 -1400.29343798 20 1.396289994271e+03 -5.723465033005e+03 1.715616310774e+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. 1.78674336e+00 2.14538491e-01 -2.96211645e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.034352922 -0.026608401 0.012931443 -0.001390923 0.000380188 -0.000012457 -0.015834858 -0.059104680 -0.002319293 -0.008022076 -0.014375054 -0.000974484 0.002016407 0.016014485 0.000360547 0.012909227 -0.022066526 0.000711897 -0.003514685 0.041329968 0.000457159 -0.019950439 -0.008721873 0.000937433 -0.014604174 0.030944194 -0.001172274 0.015878015 0.041532089 0.002590164 0.016077125 -0.012862946 0.000584989 0.001882395 -0.014179811 -0.002073485 -0.008416145 0.003758543 -0.000427557 -0.010096180 0.008069547 -0.000459223 0.003316873 0.020352470 -0.009178524 -0.000886853 -0.008010899 -0.001511621 -0.004498913 0.004417180 -0.002941128 0.005317389 -0.008250005 0.000116603 -0.004842560 0.004182868 0.002630356 -0.005185993 0.003748734 -0.002750904 -0.005427577 0.003676026 0.002419256 0.010568112 -0.003736314 0.000438185 -0.002256395 0.000928226 -0.004183029 0.004771235 -0.004712402 0.002070051 -0.002161928 0.003294392 0.001755896 0.059104680 0.013815283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1400.31150124376 -1400.31157625605 -0.000075012285 -1400.31157388745 0.000002368597 -1400.31157729862 -0.000003411169 -1400.31160887429 -0.000031575668 -1400.31160806827 0.000000806017 -1400.31160920460 -0.000001136333 -1400.31160927644 -0.000000071840 -1400.31160932895 -0.000000052508 -1400.31160932959 -0.000000000638 -1400.31160932978 -0.000000000189 -1400.31160932981 -0.000000000033 -1400.31160932975 0.000000000060 -1400.31160933 13 1.395510262509e+03 -5.698670900963e+03 1.703701054042e+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 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 -88.130270 -88.036504 -18.753527 -14.088645 -14.083157 -14.071656 -14.026937 -10.026782 -10.021494 -10.021012 -9.999436 -9.967869 -9.945605 -9.937579 -9.923632 -7.731507 -7.638521 -5.755106 -5.749384 -5.740497 -5.662583 -5.654745 -5.648977 -0.987615 -0.963533 -0.934416 -0.871216 -0.838688 -0.774910 -0.734046 -0.699985 -0.663944 -0.657893 -0.625650 -0.598420 -0.586333 -0.571074 -0.531263 -0.506301 -0.480882 -0.456919 -0.440641 -0.423845 -0.418909 -0.412655 -0.408733 -0.400731 -0.384563 -0.373549 -0.372896 -0.355210 -0.353009 -0.334204 -0.333205 -0.326327 -0.293055 -0.280815 -0.267009 -0.236729 -0.230428 -0.218256 -0.190917 -0.181378 -0.079402 -0.061040 -0.034693 -0.022068 -0.000927 0.043301 0.054813 0.066569 0.070108 0.086912 0.098012 0.104408 0.117266 0.122837 0.135575 0.144466 0.145074 0.156890 0.163572 0.170701 0.174827 0.185604 0.189402 0.205696 0.208381 0.217982 0.228174 0.232657 0.235510 0.244267 0.266079 0.267332 0.272168 0.277170 0.285561 0.295516 0.302773 0.313000 0.320592 0.336962 0.351348 0.353127 0.359509 0.369837 0.383408 0.403976 0.405203 0.418322 0.444587 0.456179 0.465331 0.488462 0.511369 0.516799 0.526033 0.533239 0.546326 0.574356 0.586340 0.590997 0.600107 0.600686 0.616516 0.660816 0.668212 0.698092 0.705668 0.739689 0.753640 0.763098 0.801573 0.802921 0.813415 0.840871 0.849077 0.864806 0.900111 0.908974 0.921924 0.963619 0.990756 1.016487 1.023968 1.047032 1.051221 1.059099 1.068907 1.088205 1.112375 1.140756 1.165707 1.176465 1.184443 1.212452 1.278971 1.389166 1.407457 1.415293 1.507176 1.700991 5.086714 5.095829 5.144501 5.156989 5.200807 5.232557 7.397471 7.487049 22.340522 22.388830 22.453394 22.520565 22.552667 22.556613 22.579566 22.684083 31.443520 31.465168 31.476905 31.542125 41.553361 191.644781 191.749935 121.096040 121.096045 29.117591 22.044448 22.045403 22.046308 22.046521 15.956165 15.955579 15.959985 15.952497 15.951437 15.956298 15.956812 15.956648 18.392498 18.391229 17.452043 17.460907 17.473395 17.449602 17.463443 17.469514 1.849370 2.307551 2.022575 2.128758 2.111508 1.906363 1.849625 1.789794 1.649995 1.691128 1.836097 1.784894 1.760618 2.022972 1.763838 1.696060 1.708548 1.114058 1.663634 1.484912 1.156630 1.729103 1.138235 1.048831 1.420868 1.293479 2.089406 1.402583 1.335136 1.321745 1.998677 1.955485 1.511929 1.648613 1.972292 1.896104 2.343753 1.911427 1.827730 1.920399 2.072558 1.973121 1.901195 2.128702 2.616254 1.619314 1.887579 2.271214 2.443757 1.483758 1.258381 1.754905 1.435488 2.005627 1.678802 1.676750 0.935064 1.500881 0.839639 1.896748 0.881635 1.489699 1.573521 1.517394 1.415403 1.526579 1.318275 1.489904 1.380885 1.540293 2.104828 1.303295 2.010539 1.471711 2.426016 1.434140 2.518093 1.376962 1.633036 2.348635 2.575028 1.412825 1.719271 2.391014 2.178481 1.503684 2.634761 2.089036 3.283186 1.586790 1.876078 2.527433 2.797673 2.772268 2.533531 3.254849 2.171084 2.310320 2.508202 2.794825 2.345233 2.552505 2.330223 2.320647 2.754966 2.327821 2.452538 2.554360 2.789782 2.689299 2.845603 2.577161 2.826009 2.810668 2.913028 2.981534 2.993421 2.902671 2.764234 2.726937 2.832990 2.734986 2.813182 2.809125 2.532643 2.525178 2.695331 2.554383 2.897254 2.738844 2.714323 2.691830 2.906454 2.942694 2.888728 3.892415 4.095145 3.937596 4.256947 5.201908 13.838450 13.882289 13.856278 13.887816 13.925182 13.842189 29.751265 29.800956 57.401673 57.399932 57.397569 57.392654 57.394187 57.397666 57.397784 57.395697 80.072299 80.073265 80.071917 80.069590 105.842991 495.188006 495.295593 1.395510262509D+03 PT1452.200S 2017-06-28T20:03:38.000+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 S O N N N N C C C C C C C C H H H H H H H H H H 0.316534 0.022429 -0.243128 -0.094452 -0.138379 -0.321912 0.003039 0.081847 0.141961 0.147193 -0.253429 -0.307373 -0.632505 -0.625517 -0.850414 0.346728 0.258093 0.267950 0.259788 0.257508 0.258051 0.273508 0.277681 0.261437 0.293361 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0.57436 0.58634 0.59100 0.60011 0.60069 0.61652 0.66082 0.66821 0.69809 0.70567 0.73969 0.75364 0.76310 0.80157 0.80292 0.81342 0.84087 0.84908 0.86481 0.90011 0.90897 0.92192 0.96362 0.99076 1.01649 1.02397 1.04703 1.05122 1.05910 1.06891 1.08820 1.11238 1.14076 1.16571 1.17647 1.18444 1.21245 1.27897 1.38917 1.40746 1.41529 1.50718 1.70099 5.08671 5.09583 5.14450 5.15699 5.20081 5.23256 7.39747 7.48705 22.34052 22.38883 22.45339 22.52056 22.55267 22.55661 22.57957 22.68408 31.44352 31.46517 31.47691 31.54213 41.55336 191.64478 191.74993 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|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 -88.13027 -88.03650 -18.75353 -14.08864 -14.08316 -14.07166 -14.02694 -10.02678 -10.02149 -10.02101 -9.99944 -9.96787 -9.94560 -9.93758 -9.92363 -7.73151 -7.63852 -5.75511 -5.74938 -5.74050 -5.66258 -5.65474 -5.64898 -0.98762 -0.96353 -0.93442 -0.87122 -0.83869 -0.77491 -0.73405 -0.69998 -0.66394 -0.65789 -0.62565 -0.59842 -0.58633 -0.57107 -0.53126 -0.50630 -0.48088 -0.45692 -0.44064 -0.42384 -0.41891 -0.41265 -0.40873 -0.40073 -0.38456 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0.23517 0.50640 0.23518 0.50435 0.22853 0.50482 0.20672 0.50521 0.24729 0.50484 0.20676 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 S O N N N N C C C C C C C C H H H H H H H H H H 0.262202 0.001552 -0.265017 -0.082951 -0.134272 -0.358362 -0.052942 0.108810 0.138219 0.147569 -0.264118 -0.202682 -0.617619 -0.608242 -0.805772 0.345821 0.261818 0.255865 0.261768 0.258452 0.258420 0.267119 0.288462 0.247505 0.288395 0.00000 2.05178471e+00 2.93810900e-01 -8.61011282e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2151 0.7468 -0.2188 5.2729 -97.1364 -106.8936 -103.7559 6.7586 -0.8407 -0.2312 5.4589 -4.2983 -1.1606 6.7586 -0.8407 -0.2312 69.0257 -0.8458 27.0158 34.7466 -20.7833 4.6564 -11.1656 -7.8217 7.1517 -0.9072 -4218.9937 -1540.1567 -141.2040 449.5394 51.2955 100.3771 9.2672 83.4324 6.5857 -1056.4212 -808.1432 -272.3777 -5.6878 26.4875 65.8651 0 -1400.3116093 4.484E-9 1.428E-4 4.0585566,-3.1956778,-0.8628788,5.0248544,-0.6250767,-0.1718824 C01 [X(C8H10N4O1S2)] 2.0517847 0.2938109 -0.0861011 @ 0.000322655 0.000133771 -0.000027494 -0.000185293 -0.000057050 -0.000099515 -0.000119015 -0.000478047 0.000057338 -0.000022302 -0.000134364 -0.000105889 0.000038921 0.000027793 -0.000082532 -0.000085969 -0.000210553 -0.000314939 0.000069708 0.000279523 -0.000023262 -0.000001739 -0.000126862 0.000073043 0.000067466 0.000021054 0.000059502 0.000106495 0.000615100 -0.000097053 0.000169910 -0.000135870 0.000326296 -0.000260689 0.000195812 0.000094652 0.000144492 0.000057714 -0.000032421 -0.000079883 -0.000017386 -0.000023488 -0.000151732 -0.000210698 0.000052649 -0.000005321 -0.000005435 0.000154043 -0.000037615 0.000011347 0.000021885 0.000027150 -0.000043925 0.000000322 -0.000036009 0.000004435 -0.000001651 -0.000011601 0.000039992 0.000009437 -0.000006553 0.000032596 0.000007247 0.000048932 -0.000007585 -0.000006348 -0.000008795 0.000026046 -0.000013739 0.000033798 -0.000012172 -0.000009377 -0.000017013 -0.000005233 -0.000018706 232.2417999999999 AuxInfo=1/0/N:13,14,15,8,9,10,12,11,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:25SS1O1NNNN2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s5;s1;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000096963 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H10N4OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.2417999999999 0 1 AuxInfo=1/0/N:13,14,15,8,9,10,12,11,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:25SS1O1NNNN2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s5;s1;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28623.inp" -scrdir="/scratch/" chk=000096963-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096963 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 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| 0.000634 0.000147 0.016608 0.004170 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.167049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.1480051326 186 424 186 63 63 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 0 232.2417999999999 AuxInfo=1/0/N:13,14,15,8,9,10,12,11,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:25SS1O1NNNN2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s5;s1;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.928004 0.000000 5.874738 5.129898 0.000000 5.235763 2.721948 4.191598 0.000000 6.309915 2.746919 2.388094 2.409111 0.000000 2.791884 5.896993 3.098671 3.553624 3.750389 0.000000 2.814315 5.210102 4.718603 2.488266 4.127183 2.280006 0.000000 3.968316 4.533909 2.411095 2.428927 2.376550 1.402139 2.309459 0.000000 3.928363 4.005884 3.683987 1.387241 2.745123 2.225030 1.391994 1.399753 0.000000 5.321464 4.131971 1.268365 2.923870 1.451176 2.576640 3.678401 1.432627 2.502512 0.000000 6.335123 1.717987 3.706595 1.408746 1.415404 4.183372 3.743612 2.815942 2.420053 2.561191 0.000000 1.795341 6.174987 4.398051 3.526898 4.533662 1.387185 1.359655 2.240398 2.170582 3.650738 4.552470 0.000000 5.752999 3.037230 5.669518 1.478010 3.776601 4.688009 2.968076 3.776714 2.480292 4.401590 2.503161 4.273128 0.000000 7.702754 3.019399 2.794496 3.757051 1.481871 5.033095 5.608324 3.734741 4.226916 2.485026 2.477897 5.952127 4.981047 0.000000 1.884752 8.076338 7.190865 5.381623 7.059902 4.143925 2.972765 4.952333 4.358158 6.384610 6.701720 2.793079 5.396185 8.531947 0.000000 3.056150 6.678060 3.027656 4.494434 4.294881 1.019999 3.263789 2.155996 3.212197 2.932910 4.962369 2.170373 5.688466 5.405350 4.700602 0.000000 6.458631 2.928974 6.138883 2.123679 4.120799 5.374543 3.724970 4.413141 3.204937 4.896854 2.799059 5.001288 1.102342 5.171936 6.046721 6.353370 0.000000 5.036404 4.127465 6.082019 2.091019 4.499521 4.507220 2.425263 3.903674 2.504539 4.831801 3.387763 3.784809 1.100111 5.828209 4.433061 5.527033 1.812988 0.000000 6.457519 2.929280 6.136811 2.123547 4.119733 5.372027 3.724212 4.411191 3.203988 4.894888 2.799561 4.999806 1.102363 5.171174 6.048839 6.352353 1.782563 1.813037 0.000000 8.280132 2.895551 3.556204 4.083037 2.126680 5.679391 6.085365 4.367816 4.713185 3.219124 2.761391 6.523359 5.156402 1.102238 9.016640 6.088756 5.110103 6.067508 5.411431 0.000000 8.279717 2.898971 3.552854 4.084861 2.126821 5.677487 6.085969 4.366716 4.713837 3.217031 2.764449 6.522895 5.158376 1.102249 9.018808 6.087859 5.414313 6.069217 5.111348 1.783764 0.000000 7.766138 4.111937 2.224049 4.499415 2.090444 4.994380 5.999538 3.869340 4.679827 2.452811 3.372928 6.101652 5.839643 1.099784 8.812023 5.158173 6.091982 6.589965 6.091640 1.813653 1.813659 0.000000 2.475786 7.709074 7.220120 5.079108 6.885306 4.298105 2.847274 4.927104 4.186958 6.334949 6.419664 2.958012 4.971053 8.355292 1.098112 4.953099 5.453499 3.992683 5.742935 8.714181 8.899158 8.706559 0.000000 2.418124 9.174359 8.118766 6.481875 8.125383 5.029415 4.064548 5.959531 5.443716 7.385598 7.799596 3.744626 6.459400 9.590630 1.100309 5.449733 7.084908 5.465341 7.088280 10.083959 10.086980 9.828665 1.814028 0.000000 2.475970 7.717639 7.229809 5.087299 6.895279 4.304804 2.853644 4.935773 4.195273 6.344482 6.429206 2.963697 4.976549 8.365831 1.098166 4.961575 5.745641 3.996359 5.461042 8.906990 8.726864 8.717837 1.803653 1.814015 0.000000 C8H10N4OS2 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 0 232.2417999999999 AuxInfo=1/0/N:13,14,15,8,9,10,12,11,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:25SS1O1NNNN2C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s5;s1;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9357907 0.2854738 0.2196649 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= 34796 LenC2= 6241 LenP2D= 20254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.44D-03 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1400.03146269017 -1399.23525403916 0.796208651003 -1399.84190624072 -0.606652201557 -1400.25535339874 -0.413447158016 -1400.26953252589 -0.014179127157 -1400.30707836042 -0.037545834524 -1400.31049118191 -0.003412821494 -1400.31137245587 -0.000881273955 -1400.31148421469 -0.000111758819 -1400.31150532171 -0.000021107029 -1400.31150777052 -0.000002448810 -1400.31161500405 -0.000107233524 -1400.31161486728 0.000000136771 -1400.31161513393 -0.000000266652 -1400.31161537104 -0.000000237107 -1400.31161540450 -0.000000033463 -1400.31161540751 -0.000000003009 -1400.31161540762 -0.000000000113 -1400.31161540764 -0.000000000016 -1400.31161540766 -0.000000000025 -1400.31161541 20 1.395510136038e+03 -5.698670611036e+03 1.703700854458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509279. 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= 9.93D-15 1.28D-09 XBig12= 5.68D+02 1.37D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.93D-15 1.28D-09 XBig12= 2.17D+02 2.38D+00. 75 vectors produced by pass 2 Test12= 9.93D-15 1.28D-09 XBig12= 1.26D+00 1.42D-01. 75 vectors produced by pass 3 Test12= 9.93D-15 1.28D-09 XBig12= 1.25D-03 4.86D-03. 62 vectors produced by pass 4 Test12= 9.93D-15 1.28D-09 XBig12= 3.97D-07 1.14D-04. 16 vectors produced by pass 5 Test12= 9.93D-15 1.28D-09 XBig12= 3.70D-11 7.80D-07. 2 vectors produced by pass 6 Test12= 9.93D-15 1.28D-09 XBig12= 8.56D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.276 3.673 167.724 0.022 -0.015 69.663 444.218 25.204 385.293 0.030 -0.065 108.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1190.200S 2017-06-28T20:08:55.000+02:00 -88.13029 -88.03651 -18.75352 -14.08865 -14.08316 -14.07165 -14.02692 -10.02678 -10.02149 -10.02101 -9.99944 -9.96787 -9.94561 -9.93758 -9.92363 -7.73152 -7.63852 -5.75512 -5.74940 -5.74051 -5.66259 -5.65475 -5.64898 -0.98762 -0.96353 -0.93442 -0.87121 -0.83869 -0.77491 -0.73405 -0.69998 -0.66395 -0.65789 -0.62565 -0.59842 -0.58633 -0.57107 -0.53126 -0.50630 -0.48088 -0.45692 -0.44064 -0.42385 -0.41891 -0.41265 -0.40873 -0.40074 -0.38457 -0.37355 -0.37290 -0.35521 -0.35301 -0.33420 -0.33320 -0.32633 -0.29305 -0.28082 -0.26700 -0.23673 -0.23043 -0.21826 -0.19091 -0.18139 -0.07940 -0.06103 -0.03471 -0.02207 -0.00094 0.04330 0.05481 0.06657 0.07011 0.08691 0.09801 0.10441 0.11728 0.12284 0.13558 0.14447 0.14507 0.15690 0.16361 0.17070 0.17487 0.18561 0.18940 0.20573 0.20838 0.21799 0.22818 0.23266 0.23553 0.24430 0.26608 0.26733 0.27217 0.27718 0.28557 0.29553 0.30279 0.31304 0.32059 0.33696 0.35134 0.35314 0.35948 0.36984 0.38340 0.40395 0.40520 0.41834 0.44459 0.45618 0.46535 0.48845 0.51134 0.51678 0.52601 0.53323 0.54629 0.57435 0.58634 0.59093 0.60011 0.60072 0.61652 0.66085 0.66820 0.69813 0.70567 0.73970 0.75363 0.76311 0.80158 0.80292 0.81341 0.84091 0.84908 0.86480 0.90011 0.90899 0.92193 0.96368 0.99074 1.01650 1.02401 1.04701 1.05122 1.05911 1.06892 1.08822 1.11241 1.14079 1.16571 1.17647 1.18441 1.21246 1.27901 1.38921 1.40748 1.41529 1.50721 1.70101 5.08669 5.09580 5.14451 5.15698 5.20078 5.23258 7.39746 7.48703 22.34053 22.38884 22.45340 22.52056 22.55266 22.55661 22.57956 22.68409 31.44352 31.46517 31.47690 31.54214 41.55336 191.64477 191.74992 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 S O N N N N C C C C C C C C H H H H H H H H H H 0.262188 0.001464 -0.265040 -0.083148 -0.134377 -0.358331 -0.052930 0.108601 0.138325 0.147829 -0.263850 -0.202777 -0.617583 -0.608189 -0.805725 0.345820 0.261826 0.255836 0.261771 0.258436 0.258411 0.267095 0.288455 0.247511 0.288382 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 S S O N N N N C C C C C C C C 0.262188 0.001464 -0.265040 -0.083148 -0.134377 -0.012512 -0.052930 0.108601 0.138325 0.147829 -0.263850 -0.202777 0.161850 0.175753 0.018623 0.00000 2.01645411e+00 -4.87475402e-01 5.64221146e-03 2.48276420e+02 3.67304166e+00 1.67723730e+02 2.19380195e-02 -1.49155692e-02 6.96625330e+01 -9.5333 -2.0708 -0.0028 -0.0019 -0.0011 5.6545 39.5495 59.2767 88.0569 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 39.5280 59.2739 88.0507 98.7677 111.9481 118.5141 159.8861 184.6168 188.5784 213.3304 213.8063 276.0876 308.8655 317.8659 336.4703 355.8173 379.0911 402.2997 426.7317 474.6758 564.7516 615.0012 628.9267 633.9576 636.0215 657.2072 678.1601 719.4466 737.2369 854.9618 925.2072 947.9911 985.9715 1001.4546 1044.6536 1096.6719 1116.1717 1127.0217 1128.0044 1170.0594 1192.6684 1242.4077 1268.5251 1295.6216 1327.3794 1351.8017 1375.2392 1395.8323 1427.9520 1434.6141 1439.7625 1452.1485 1457.7030 1467.4016 1470.9448 1474.4179 1508.9899 1583.3158 1661.6819 3008.8057 3010.1880 3031.4603 3100.6110 3102.7015 3134.2800 3135.5369 3159.7701 3166.0445 3587.2296 3.3628 5.6589 2.9584 1.4161 4.4713 3.6708 1.0688 2.2901 1.4533 4.5021 4.5020 12.4037 3.6849 6.5892 6.0322 6.5401 4.9126 4.9941 7.2894 8.3377 7.2908 8.8864 9.2579 6.8183 1.3955 7.3354 4.7329 4.8504 11.6814 4.9290 8.2723 7.8461 1.1711 1.2758 3.2124 3.3842 2.4605 1.3059 1.3106 1.9126 2.5088 7.3640 5.7905 6.8201 3.5369 1.4696 5.7044 3.2594 1.2504 1.0525 1.2078 1.0636 1.0431 1.0432 1.1088 1.1600 3.5712 8.0711 11.0447 1.0326 1.0324 1.0276 1.1018 1.1017 1.1031 1.1026 1.1049 1.1066 1.0821 0.0031 0.0117 0.0135 0.0081 0.0330 0.0304 0.0161 0.0460 0.0304 0.1207 0.1213 0.5571 0.2071 0.3923 0.4024 0.4879 0.4160 0.4762 0.7821 1.1069 1.3701 1.9803 2.1576 1.6145 0.3326 1.8667 1.2825 1.4792 3.7408 2.1228 4.1721 4.1544 0.6708 0.7539 2.0655 2.3980 1.8061 0.9773 0.9825 1.5427 2.1026 6.6972 5.4899 6.7453 3.6716 1.5822 6.3565 3.7416 1.5021 1.2762 1.4751 1.3215 1.3059 1.3235 1.4135 1.4858 4.7911 11.9212 17.9680 5.5076 5.5116 5.5639 6.2407 6.2486 6.3846 6.3868 6.4997 6.5353 8.2045 2.4744 1.0994 1.7007 0.2519 0.1773 0.1516 0.9371 14.3755 5.5546 1.5344 7.4444 1.1073 8.4707 0.1183 5.3224 0.2435 13.7162 7.3754 25.6396 8.7470 0.1789 2.4894 0.1862 2.2032 97.3645 7.0977 18.2640 0.4761 6.6708 0.2918 17.4134 13.3768 8.1673 12.7858 48.9710 110.0859 109.2254 0.8854 0.0354 18.1509 15.6990 21.2983 136.1804 105.2519 26.9888 9.0548 9.0465 541.3030 123.3233 16.8476 19.5690 40.6727 16.9124 18.7684 38.0950 30.5201 87.4309 101.4210 499.6067 18.5405 17.4370 16.3795 7.2271 15.3887 1.7375 2.0099 5.7995 7.3499 95.6430 16 16 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.36 0.00 0.00 0.01 -0.04 0.03 0.11 0.00 0.00 0.17 0.04 -0.03 0.11 -0.04 0.02 -0.14 0.04 -0.02 -0.14 0.00 0.00 -0.14 0.02 -0.22 -0.46 0.00 0.00 -0.40 -0.02 0.21 -0.46 0.00 0.00 0.21 0.00 0.00 0.22 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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