Gaussian 09 GINC-KIMIK2024 CBGUSER 000296284 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.2170999999999 0 1 AuxInfo=1/0/N:10,11,8,9,13,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.1,10.1,11.1/rA:19SSO1O1NN1C3C3C3C3C3C3C2HHHHHH/rB:;s1;s1;s1;;s1;s7;s7;s8;s9;s2s10s11;s2s6;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15884.inp" -scrdir="/scratch/" chk=000296284.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 3 4 5 7 12 13 18 19 13 8 9 10 14 11 15 12 16 12 17 1.4461 1.4461 1.7162 1.7383 1.7733 1.6958 1.018 1.018 1.1541 1.3973 1.3973 1.4006 1.0967 1.4006 1.0967 1.395 1.0921 1.395 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 12 1 1 18 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 2 2 10 1 1 1 1 1 1 2 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 5 7 7 13 18 19 19 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 121.6467 106.1798 108.9769 106.1832 108.9737 103.2995 101.2666 118.4865 118.4878 109.1627 119.6367 119.6351 120.7276 119.8587 120.4 119.7382 119.8588 120.3991 119.7391 118.7874 120.0644 121.1482 118.7873 120.0644 121.1483 118.9567 118.9561 121.9786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 2 2 13 13 6 6 5 5 -1 -2 183.1633 estimate D2E/DX2|estimate D2E/DX2 180.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 3 4 4 7 7 3 3 4 4 5 5 13 13 1 1 9 9 1 1 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 18 19 18 19 18 19 8 9 8 9 8 9 10 11 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 2 11 2 11 2 10 2 10 -2.5871 133.4182 -133.3599 2.6454 112.0277 -111.9671 22.4974 -157.2431 157.3223 -22.4182 -90.089 90.1706 91.8478 -91.8633 179.8011 -0.837 -0.4613 178.9006 -179.8012 0.8363 0.4612 -178.9013 0.201 -179.8286 -179.1651 0.8053 -0.2008 179.8287 179.1659 -0.8047 176.2276 0.0559 -3.7424 -179.9141 -176.2277 -0.056 3.7425 179.9142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 4851 NPrTT= 24160 LenC2= 4315 LenP2D= 14250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.49D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.01064 0.01177 0.01604 0.01749 0.01792 0.02072 0.02090 0.02113 0.02125 0.02138 0.02399 0.02531 0.04977 0.05424 0.10336 0.10709 0.11235 0.12954 0.14294 0.15953 0.15990 0.15995 0.15998 0.16163 0.17741 0.18704 0.21993 0.23320 0.24659 0.24948 0.25211 0.26309 0.27205 0.28911 0.33996 0.34052 0.34499 0.34576 0.35100 0.36578 0.41740 0.42288 0.44608 0.44665 0.45624 0.46302 0.46731 0.50930 0.97350 1.25618 RFO step: Lambda=-1.50701563D-07. 1 2 3 0.00095922 0.00000106 0.00000000 0.00000085 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3.07655 3.07752 3.47480 3.55827 3.51611 3.28600 1.95321 1.95332 2.26494 2.65050 2.65237 2.66881 2.06840 2.66620 2.06801 2.66574 2.06846 2.67339 2.06900 2.16464 1.86586 1.87307 1.85512 1.87379 1.79901 1.76759 1.89028 1.88574 1.97807 2.06324 2.06155 2.15803 2.06331 2.10582 2.11375 2.05882 2.10716 2.11692 2.07780 2.09134 2.11405 2.08143 2.08879 2.11296 2.14832 2.00793 2.12686 3.19157 3.12677 0.05888 2.20794 -2.28468 -0.13561 2.03032 -2.10380 0.37255 -2.74097 2.73509 -0.37842 -1.59362 1.57605 0.03834 -3.11603 -3.12443 -0.00939 -0.01258 3.10246 3.12483 0.00805 0.01295 -3.10382 -0.00034 3.13936 -3.11525 0.02444 -0.00045 -3.14013 3.11619 -0.02350 3.14046 0.01249 0.00079 -3.12718 -3.14110 -0.01210 -0.00144 3.12756 0.00006 -0.00016 -0.00004 -0.00008 0.00002 -0.00008 -0.00002 -0.00002 0.00006 -0.00001 0.00003 -0.00001 0.00001 -0.00006 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00003 -0.00003 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00007 -0.00039 -0.00010 -0.00012 -0.00010 -0.00017 -0.00017 0.00000 -0.00008 -0.00004 0.00002 0.00000 -0.00003 0.00000 -0.00009 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00013 0.00005 0.00017 0.00018 0.00026 0.00003 0.00007 -0.00010 0.00008 -0.00004 -0.00003 0.00006 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00013 -0.00012 -0.00002 0.00020 -0.00007 -0.00039 0.00014 -0.00033 0.00021 -0.00037 0.00016 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00001 -0.00213 -0.00222 -0.00020 -0.00006 -0.00022 -0.00007 0.00012 0.00006 0.00013 0.00007 0.00014 0.00015 0.00000 0.00001 0.00003 0.00017 0.00009 0.00023 -0.00009 0.00001 -0.00010 0.00000 0.00000 -0.00010 -0.00014 -0.00024 0.00006 -0.00018 -0.00011 -0.00050 0.00001 -0.00020 0.00002 0.00002 0.00008 0.00009 0.00017 -0.00006 0.00003 -0.00016 0.00001 0.00012 0.00000 0.00008 0.00001 0.00000 0.00001 -0.00011 -0.00008 0.00009 0.00012 0.00013 0.00003 0.00005 -0.00008 0.00011 0.00009 -0.00019 0.00006 0.00001 -0.00006 0.00013 -0.00014 0.00000 0.00010 -0.00025 0.00015 0.00007 0.00009 -0.00016 0.00018 -0.00001 -0.00016 0.00059 0.00035 -0.00087 -0.00092 -0.00082 -0.00087 -0.00094 -0.00099 -0.00065 -0.00088 -0.00066 -0.00089 -0.00067 -0.00090 0.00030 0.00074 -0.00042 -0.00015 -0.00018 0.00009 -0.00007 0.00027 -0.00031 0.00003 0.00040 -0.00013 0.00012 -0.00040 0.00058 -0.00015 0.00023 -0.00049 0.00035 -0.00013 0.00088 0.00040 -0.00081 -0.00037 -0.00008 0.00036 -0.00001 -0.00026 -0.00049 -0.00060 -0.00012 -0.00031 -0.00015 -0.00016 0.00008 0.00001 0.00013 -0.00004 0.00003 -0.00019 0.00001 0.00004 -0.00001 0.00005 0.00001 -0.00001 -0.00002 -0.00013 -0.00013 0.00010 0.00025 0.00017 0.00021 0.00023 0.00018 0.00014 0.00016 -0.00029 0.00013 -0.00004 -0.00008 0.00019 -0.00018 -0.00002 0.00009 -0.00026 0.00017 0.00006 0.00006 -0.00013 0.00031 -0.00013 -0.00018 0.00079 0.00028 -0.00126 -0.00078 -0.00115 -0.00066 -0.00131 -0.00083 -0.00067 -0.00088 -0.00070 -0.00091 -0.00070 -0.00091 -0.00183 -0.00148 -0.00063 -0.00021 -0.00040 0.00002 0.00005 0.00033 -0.00018 0.00010 0.00054 0.00002 0.00012 -0.00040 0.00060 0.00002 0.00032 -0.00026 0.00026 -0.00012 0.00078 0.00040 -0.00082 -0.00047 -0.00023 0.00012 3.07655 3.07727 3.47431 3.55767 3.51599 3.28570 1.95305 1.95316 2.26502 2.65051 2.65250 2.66877 2.06843 2.66601 2.06802 2.66578 2.06846 2.67344 2.06901 2.16463 1.86584 1.87294 1.85500 1.87389 1.79926 1.76776 1.89048 1.88597 1.97825 2.06338 2.06171 2.15774 2.06344 2.10578 2.11367 2.05901 2.10699 2.11690 2.07788 2.09108 2.11422 2.08150 2.08886 2.11283 2.14864 2.00780 2.12668 3.19236 3.12705 0.05761 2.20716 -2.28582 -0.13627 2.02901 -2.10463 0.37188 -2.74184 2.73439 -0.37934 -1.59432 1.57514 0.03651 -3.11751 -3.12505 -0.00960 -0.01298 3.10248 3.12488 0.00838 0.01277 -3.10372 0.00020 3.13938 -3.11513 0.02405 0.00016 -3.14011 3.11650 -0.02376 3.14072 0.01237 0.00157 -3.12678 3.14127 -0.01257 -0.00167 3.12768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000029 0.005093 0.000959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.390183e-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 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 3 4 5 7 12 13 18 19 13 8 9 10 14 11 15 12 16 12 17 1.628 1.6286 1.8388 1.883 1.8606 1.7389 1.0336 1.0337 1.1986 1.4026 1.4036 1.4123 1.0945 1.4109 1.0943 1.4106 1.0946 1.4147 1.0949 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 3 3 3 4 4 5 12 1 1 18 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 2 2 10 1 1 1 1 1 1 2 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 5 7 7 13 18 19 19 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 124.0248 106.9062 107.3188 106.2908 107.3605 103.0759 101.2755 108.3048 108.0449 113.335 118.215 118.1181 123.6458 118.2187 120.6544 121.1091 117.9619 120.7317 121.2907 119.0489 119.8247 121.1263 119.2572 119.6791 121.0636 123.0899 115.0461 121.8599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 2 13 6 5 -1 182.8633 -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 3 3 4 4 7 7 3 3 4 4 5 5 13 13 1 1 9 9 1 1 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 18 19 18 19 18 19 8 9 8 9 8 9 10 11 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 2 11 2 11 2 10 2 3.3736 126.5059 -130.9023 -7.7699 116.3287 -120.5389 21.3454 -157.0458 156.7092 -21.6821 -91.3076 90.3011 2.1965 -178.5351 -179.0165 -0.5378 -0.7209 177.7578 179.0394 0.4611 0.7423 -177.836 -0.0193 179.8718 -178.4908 1.4004 -0.0256 -179.9164 178.5444 -1.3465 179.9351 0.7155 0.0454 -179.1742 180.0282 -0.6935 -0.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.2170999999999 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-0.00004 0.00000 -0.00006 -0.00002 0.00002 0.00000 -0.00036 -0.00001 0.00022 -0.00013 -0.00010 -0.00002 -0.00001 0.00001 0.01054 0.00122 0.00211 0.06782 0.09166 0.02798 -0.03607 -0.00048 -0.06428 -0.00423 0.09597 0.06500 0.03356 -0.20692 0.02202 0.08588 0.00305 -0.00346 0.00617 0.07279 -0.00797 -0.01407 0.00802 -0.00572 0.00295 0.02509 0.06033 -0.02336 0.02042 -0.03781 -0.01212 0.03247 0.00023 0.00682 0.02741 -0.01118 0.00432 0.06799 -0.02391 0.00546 -0.00381 -0.01557 0.13101 -0.00919 0.08544 -0.01304 -0.00556 -0.03281 0.05545 0.00970 -0.01480 -0.00210 0.00275 0.02339 -0.00611 -0.01050 -0.00974 0.00949 -0.01969 0.07302 -0.01141 0.00371 -0.01154 0.01110 -0.03182 -0.04748 0.01017 -0.00346 -0.05256 0.04181 -0.04639 0.07545 0.02737 -0.16867 0.04321 0.02767 -0.01570 -0.21516 -0.10549 0.13757 -0.09949 0.04593 -0.04230 0.00390 0.00630 -0.05818 0.01991 -0.01031 0.05747 -0.11227 0.03013 -0.01113 -0.06805 0.14794 -0.04250 -0.05228 -0.03539 0.13150 -0.11862 0.13069 0.50924 -0.65427 0.93669 -0.07189 0.04512 0.22300 0.12196 0.00522 -0.39824 0.07890 0.12480 0.03288 -0.10604 -0.05056 -0.09208 0.15945 0.02288 -0.00487 0.00179 -0.00608 -0.02315 0.00490 0.03104 -0.01687 0.00130 -0.00043 -0.00045 -0.00184 0.00097 0.00273 0.00041 0.00401 0.00006 -0.00726 -0.00586 0.00559 -0.00347 0.00013 0.00001 -0.00043 0.00008 0.00000 0.00196 0.00016 0.00009 0.00009 -0.00044 0.00008 0.00009 0.00024 0.00188 0.00017 0.00061 0.00099 0.00034 0.00005 0.00004 -0.00004 -0.00536 -0.00541 -0.00226 -0.00533 0.00545 0.00789 -0.01325 -0.00117 -0.02793 -0.00554 0.04437 0.03550 0.01552 -0.09934 -0.00209 0.04110 0.00245 0.00542 -0.00354 0.07452 -0.00973 -0.00889 0.01433 -0.00742 0.00041 0.01721 0.04029 -0.02080 0.00149 -0.07026 -0.02828 0.01711 -0.00073 -0.02743 0.01057 -0.03422 0.02496 0.23373 -0.20995 0.02177 0.15807 -0.13710 0.73195 0.29690 1.11238 -0.44193 0.02626 -0.50912 1.14625 0.19532 -0.69040 0.19975 -0.05252 0.21694 -0.08133 -0.05844 0.00985 0.00331 -0.14358 0.19727 -0.07507 0.20551 -0.00944 -0.00272 -0.10834 -0.23415 0.08794 -0.02963 -0.17175 0.14776 -0.22716 0.03813 0.18094 -0.43130 0.08551 0.08349 -0.06003 -0.46001 -0.23972 0.42981 -0.22119 0.56159 0.09970 0.23400 -0.12034 -0.25792 0.26239 0.14933 -0.27955 -0.06117 0.01469 0.77737 0.97962 -0.05496 0.14927 0.05943 -0.06988 0.11518 0.25100 -0.31789 -0.82178 0.85390 -1.33772 0.00368 0.00236 -0.49178 -0.00685 0.08079 -0.39737 0.08142 0.02548 -0.00542 -0.18701 0.08593 -0.28849 -0.00136 -0.09099 0.05080 -0.00575 -0.00760 -0.05576 -0.01412 -0.12908 0.06410 -0.00885 -0.00198 -0.00790 -0.01388 0.00129 0.01676 0.00388 -0.10036 0.00111 -0.00071 -0.04003 -0.02521 0.01402 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 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74090 1.22759 0.97471 1.00655 1.15823 0.38336 1.80086 1.79719 1.80134 0.20796 0.20920 0.20667 0.76277 0.71337 0.77102 0.47397 0.45031 0.17708 0.74103 1.22736 0.97750 1.00714 1.09708 0.81278 1.79141 1.79312 1.81261 0.21121 0.21153 0.20765 0.62179 0.63755 0.89504 0.24484 0.43570 0.87887 1.13253 0.85905 0.95792 1.01754 1.20206 1.19523 1.01639 0.43320 0.43256 0.30898 1.13253 0.85905 0.95792 1.01753 1.20210 1.19944 1.01215 0.43324 0.43622 0.30530 1.15924 0.83121 0.82401 0.79889 1.21754 0.91252 0.98757 0.60617 0.21894 0.26155 1.16040 0.82960 0.95627 0.70883 0.84666 1.01979 0.86524 0.17195 0.14831 0.21772 1.17425 0.81389 0.75326 0.53009 0.86493 0.84284 0.95902 -0.08340 0.21510 0.01208 1.17437 0.81402 0.75649 0.53306 0.92254 0.74883 0.94742 -0.01480 0.19983 0.12542 1.17437 0.81402 0.75649 0.53311 0.92255 0.74895 0.94728 -0.01490 0.20115 0.12417 1.17439 0.81402 0.75838 0.51885 0.91871 0.75738 0.94191 -0.03708 0.20308 0.12247 1.17439 0.81402 0.75838 0.51887 0.91871 0.75698 0.94231 -0.03713 0.20104 0.12453 1.17435 0.81399 0.74854 0.59397 0.84065 0.82192 0.95480 -0.00348 0.23870 0.07456 1.17449 0.81402 0.78801 0.43046 0.86517 0.92244 0.82817 0.19794 0.15940 0.22521 0.50681 0.20734 0.50679 0.20732 0.51149 0.21526 0.51149 0.21526 0.48583 0.16096 0.48583 0.16098 0.2989 0.5424 0.0097 0.6194 -116.2717 -90.4372 -84.9258 23.3777 0.3724 -0.0811 -19.0602 6.7744 12.2857 23.3777 0.3724 -0.0811 32.5299 19.3449 0.4418 44.9021 9.1714 0.1833 -19.1660 8.9819 0.0170 1.0239 -4754.5116 -447.6117 -414.9328 299.6279 4.6945 -16.6892 -0.1226 -0.5123 -0.4378 -780.7173 -825.3855 -147.5586 0.8013 -0.0113 -9.3970 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.2170999999999 AuxInfo=1/0/N:10,11,8,9,13,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.1,10.1,11.1/rA:19SSO1O1NN1C3C3C3C3C3C3C2HHHHHH/rB:;s1;s1;s1;;s1;s7;s7;s8;s9;s2s10s11;s2s6;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.500507 0.000000 1.628042 7.175993 0.000000 1.628555 7.125380 2.875735 0.000000 1.838785 7.161907 2.787969 2.777291 0.000000 7.811430 2.936483 7.940858 8.861138 8.400189 0.000000 1.882958 4.618225 2.832171 2.833320 2.914330 6.077748 0.000000 2.830197 4.182044 3.090329 4.082368 3.689250 5.003914 1.402585 0.000000 2.829607 4.107296 4.082506 3.091218 3.678063 6.192116 1.403574 2.473607 0.000000 4.146766 2.884074 4.481055 5.215171 4.903839 3.675403 2.415574 1.412275 2.849076 0.000000 4.143315 2.773460 5.211387 4.480395 4.892552 5.175350 2.411991 2.843361 1.410894 2.469429 0.000000 4.643254 1.860645 5.353065 5.355586 5.380731 3.800920 2.760422 2.432926 2.437827 1.410650 1.414698 0.000000 7.129051 1.738877 7.465674 8.040844 7.754265 1.198553 5.306760 4.423967 5.219773 3.017044 4.093669 2.784047 0.000000 2.939835 5.070990 2.629017 4.405997 3.725672 5.379934 2.175029 1.094550 3.456723 2.188584 3.937369 3.435078 5.017924 0.000000 2.939791 4.961739 4.407423 2.631926 3.706429 7.232625 2.176568 3.456942 1.094344 3.942906 2.189078 3.440651 6.217474 4.346638 0.000000 5.005046 3.056233 5.070480 6.187908 5.695826 2.877420 3.411752 2.174924 3.943640 1.094585 3.462523 2.187326 2.538208 2.522321 5.037388 0.000000 5.001882 2.866600 6.185020 5.070420 5.680390 5.634228 3.408554 3.938210 2.172346 3.461746 1.094868 2.190558 4.468465 5.032140 2.521538 4.368602 0.000000 2.375556 7.763873 2.700094 3.504400 1.033593 8.683729 3.553668 4.030422 4.527881 5.300560 5.684738 5.987279 8.161390 3.783837 4.669133 5.947509 6.546866 0.000000 2.372145 7.785332 3.484735 2.684667 1.033650 9.249889 3.583846 4.561299 4.065100 5.729650 5.340943 6.033907 8.531542 4.694726 3.810686 6.591583 5.988251 1.727173 0.000000 1.6463539 0.2674047 0.2440162 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= 151 151 151 151 151 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4851 NPrTT= 24160 LenC2= 4256 LenP2D= 13963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.61D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1324.76505467023 -1324.60969685391 0.155357816313 -1325.11619239502 -0.506495541103 -1325.11763333847 -0.001440943456 -1325.27289474783 -0.155261409363 -1325.29494647607 -0.022051728232 -1325.30054048969 -0.005594013623 -1325.30080902101 -0.000268531323 -1325.30082694121 -0.000017920202 -1325.30082748247 -0.000000541256 -1325.30063534080 0.000192141670 -1325.30063556287 -0.000000222071 -1325.30063549436 0.000000068510 -1325.30063562030 -0.000000125940 -1325.30063562644 -0.000000006138 -1325.30063562676 -0.000000000318 -1325.30063562686 -0.000000000102 -1325.30063562685 0.000000000010 -1325.30063562689 -0.000000000040 -1325.30063563 19 1.322686141135e+03 -5.035976534389e+03 1.433083551798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 939524096 MDV= 860533080 LenX= 860533080 LenY= 860507675 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17614996e-01 2.13397889e-01 3.83255075e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.074633906 0.090201425 0.001477450 -0.027448320 -0.035172309 -0.000558253 0.068488852 -0.060343857 0.162187161 0.068453916 -0.055062866 -0.164086539 0.005500926 0.046278522 0.000749488 -0.046372400 0.087892619 0.001375756 -0.054119455 -0.009244386 -0.000134955 0.005511690 0.001491196 0.015216146 0.005537622 0.001977346 -0.015159134 0.004488949 0.000002070 0.008166295 0.004505485 0.000260287 -0.008162810 0.013239229 0.005178753 0.000081498 0.034315793 -0.061680123 -0.000961619 0.000785964 -0.000212878 -0.001510923 0.000782403 -0.000263338 0.001503372 -0.001320381 -0.000632070 0.000208201 -0.001322798 -0.000629104 -0.000232024 -0.003190523 -0.005222613 0.012284079 -0.003203047 -0.004818677 -0.012443188 0.164086539 0.043188121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1325.37824838257 -1325.37866431660 -0.000415934027 -1325.37865429069 0.000010025908 -1325.37866947171 -0.000015181015 -1325.37867312265 -0.000003650948 -1325.37880320423 -0.000130081579 -1325.37880326859 -0.000000064357 -1325.37880294420 0.000000324389 -1325.37880339148 -0.000000447280 -1325.37880341507 -0.000000023592 -1325.37880341646 -0.000000001382 -1325.37880341681 -0.000000000353 -1325.37880341688 -0.000000000065 -1325.37880341685 0.000000000021 -1325.37880341686 -0.000000000002 -1325.37880342 15 1.320814323513e+03 -4.956019818025e+03 1.394581670798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 939524096 MDV= 860533080 LenX= 860533080 LenY= 860507675 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.326439 -88.174476 -18.783727 -18.783617 -14.051736 -14.046552 -9.997565 -9.989581 -9.983245 -9.963300 -9.962980 -9.962295 -9.959971 -7.917181 -7.775092 -5.936809 -5.935765 -5.934238 -5.799143 -5.792706 -5.783772 -0.997715 -0.901774 -0.869807 -0.842720 -0.834373 -0.788826 -0.733307 -0.726508 -0.652783 -0.608448 -0.578078 -0.528627 -0.499251 -0.492912 -0.470057 -0.461672 -0.446055 -0.432250 -0.419687 -0.407519 -0.391661 -0.374258 -0.361878 -0.360334 -0.334875 -0.323458 -0.305941 -0.289285 -0.278976 -0.269077 -0.260291 -0.258326 -0.254863 -0.242137 -0.104357 -0.098587 -0.089392 -0.086832 -0.042550 -0.040755 -0.023339 -0.020860 -0.006284 0.003722 0.042712 0.056097 0.081631 0.109232 0.112359 0.121537 0.139268 0.172808 0.189506 0.201251 0.230944 0.233451 0.258876 0.263568 0.286226 0.290504 0.298722 0.309043 0.317084 0.328229 0.349876 0.358906 0.362971 0.366995 0.367935 0.376989 0.380097 0.399326 0.415507 0.425180 0.435142 0.451479 0.480009 0.494468 0.516300 0.522315 0.531254 0.538975 0.556936 0.558710 0.573679 0.590300 0.595524 0.605803 0.640379 0.653597 0.679729 0.699073 0.705003 0.734766 0.767479 0.777031 0.796057 0.810528 0.818782 0.871516 0.887440 0.910362 0.918884 0.944149 0.964232 0.978705 1.003324 1.018861 1.098930 1.144749 1.198194 1.290011 1.311619 1.380118 1.403352 1.506979 5.017280 5.036062 5.051252 5.071923 5.080611 5.182568 7.313662 7.394312 22.227474 22.416652 22.496512 22.521377 22.584451 22.658530 22.730818 31.364098 31.450286 41.412959 41.422290 191.552422 191.652020 121.098367 121.096095 29.118852 29.118897 22.047937 22.047578 15.955739 15.949807 15.953280 15.954821 15.954917 15.954583 15.954653 18.407737 18.393300 17.469957 17.476213 17.477426 17.451735 17.462185 17.474829 2.555564 2.839443 2.196372 1.639536 2.068354 2.034508 1.642432 2.035621 2.480211 1.507710 1.839968 1.361437 1.840667 1.481960 1.812260 1.924725 1.329652 1.298178 1.948503 2.515093 1.080647 1.705349 1.401858 1.327302 1.970062 1.719375 1.355115 1.972770 1.178233 2.121957 2.272294 2.346489 1.886966 1.897643 2.262064 2.845837 1.411569 1.970999 2.582615 2.576078 2.118868 2.807067 2.707842 2.269456 1.283815 1.845630 1.403643 1.362238 1.338356 1.395457 1.617657 0.915088 1.400262 1.362778 1.343419 1.319197 1.342818 1.589921 1.562419 1.543949 1.502641 1.676332 1.565112 1.678930 1.974712 2.237926 1.769429 1.465361 1.916109 1.863415 1.628064 2.067198 2.458378 2.164118 1.876474 1.572885 2.235273 1.976043 2.386246 2.364114 2.678728 2.241327 2.468287 2.536832 3.257216 2.263066 2.307677 2.132340 2.132077 2.815039 2.639927 3.117691 2.558785 2.546213 2.640680 2.723795 2.664466 2.908808 2.575435 3.241369 3.074037 3.054505 2.717163 3.007696 3.146756 3.255062 3.083132 3.085457 3.538556 2.616559 2.722987 3.173673 3.443589 4.878348 3.100743 4.706411 13.821175 13.870611 13.830098 13.874649 13.878459 13.889739 29.734216 29.787472 57.407265 57.407444 57.407856 57.407424 57.395979 57.396162 57.384355 80.077905 80.060736 105.855830 105.853958 495.311665 495.323185 1.320814323513D+03 PT2723.800S 2018-04-17T17:31:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O N N C C C C C C C H H H H H H 1.136916 0.395782 -0.555454 -0.555471 -0.817656 0.075220 -0.082065 -0.207180 -0.207201 -0.172111 -0.172095 -0.257994 -0.405318 0.285850 0.285884 0.273242 0.273245 0.353212 0.353193 0.00000 -14.04655 -9.99756 -9.98958 -9.98324 -9.96330 -9.96298 -9.96229 -9.95997 -7.91718 -7.77509 -5.93681 -5.93577 -5.93424 -5.79914 -5.79271 -5.78377 -0.99772 -0.90177 -0.86981 -0.84272 -0.83437 -0.78883 -0.73331 -0.72651 -0.65278 -0.60845 -0.57808 -0.52863 -0.49925 -0.49291 -0.47006 -0.46167 -0.44605 -0.43225 -0.41969 -0.40752 -0.39166 -0.37426 -0.36188 -0.36033 -0.33487 -0.32346 -0.30594 -0.28928 -0.27898 -0.26908 -0.26029 -0.25833 -0.25486 -0.24214 -0.10436 -0.09859 -0.08939 -0.08683 -0.04255 -0.04076 -0.02334 -0.02086 -0.00628 0.00372 0.04271 0.05610 0.08163 0.10923 0.11236 0.12154 0.13927 0.17281 0.18951 0.20125 0.23094 0.23345 0.25888 0.26357 0.28623 0.29050 0.29872 0.30904 0.31708 0.32823 0.34988 0.35891 0.36297 0.36700 0.36793 0.37699 0.38010 0.39933 0.41551 0.42518 0.43514 0.45148 0.48001 0.49447 0.51630 0.52232 0.53125 0.53898 0.55694 0.55871 0.57368 0.59030 0.59552 0.60580 0.64038 0.65360 0.67973 0.69907 0.70500 0.73477 0.76748 0.77703 0.79606 0.81053 0.81878 0.87152 0.88744 0.91036 0.91888 0.94415 0.96423 0.97870 1.00332 1.01886 1.09893 1.14475 1.19819 1.29001 1.31162 1.38012 1.40335 1.50698 5.01728 5.03606 5.05125 5.07192 5.08061 5.18257 7.31366 7.39431 22.22747 22.41665 22.49651 22.52138 22.58445 22.65853 22.73082 31.36410 31.45029 41.41296 41.42229 191.55242 191.65202 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 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0.74104 1.22737 0.97781 1.00509 1.14781 0.58073 1.79823 1.79531 1.79707 0.20916 0.21005 0.20753 0.71368 0.67152 0.71650 0.51822 0.46294 0.26728 0.74109 1.22727 0.97869 1.00632 1.11224 0.80444 1.79052 1.81044 1.79318 0.21137 0.20845 0.21129 0.60808 0.86050 0.63898 0.32355 0.87158 0.44518 1.13288 0.85889 0.98081 1.01462 1.23386 1.20708 0.81843 0.50259 0.49483 0.28860 1.13287 0.85889 0.98056 1.01489 1.16944 1.12076 0.96942 0.46937 0.44163 0.37737 1.15964 0.83077 0.85674 0.86378 1.14247 0.85551 0.98161 0.52123 0.26822 0.23797 1.16053 0.82951 0.96470 0.75155 0.82622 0.86343 0.99020 0.18919 0.23180 0.16497 1.17445 0.81392 0.75260 0.56893 0.78451 0.84681 0.94167 -0.06393 0.22886 -0.01649 1.17439 0.81403 0.75647 0.55207 0.90975 0.75226 0.94948 -0.03199 0.20894 0.15345 1.17439 0.81406 0.75765 0.53780 0.92761 0.75517 0.92811 0.03321 0.19863 0.09306 1.17437 0.81407 0.75391 0.53731 0.92316 0.77595 0.91968 -0.04298 0.20832 0.04404 1.17437 0.81411 0.75387 0.53472 0.90401 0.78364 0.93023 -0.03413 0.22387 0.12726 1.17448 0.81398 0.75054 0.63822 0.80218 0.81145 0.94180 -0.00244 0.24964 0.00494 1.17460 0.81398 0.79411 0.43898 0.84338 0.81138 0.89449 0.20167 0.22699 0.15004 0.50520 0.20263 0.50547 0.20207 0.50806 0.22262 0.51133 0.22903 0.48515 0.17619 0.48494 0.17494 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O N N C C C C C C C H H H H H H 0.952656 0.356824 -0.532567 -0.535206 -0.717944 0.027894 -0.031323 -0.238855 -0.219690 -0.107817 -0.211946 -0.184791 -0.349612 0.292168 0.292461 0.269320 0.259646 0.338667 0.340116 0.00000 -2.08322747e-03 9.05364697e-01 -1.17708158e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0053 2.3012 -2.9918 3.7745 -108.6679 -90.9936 -91.2300 15.9955 7.0256 2.4943 -11.7041 5.9702 5.7339 15.9955 7.0256 2.4943 69.9042 15.7853 -34.0867 19.4556 59.7378 -61.3572 6.8752 5.8039 2.9431 -0.1054 -4923.6421 -303.2630 -669.1704 134.8972 266.9140 -131.1325 -40.9415 66.4973 -31.8687 -738.4188 -1037.2151 -159.2241 -32.3521 26.6450 -22.4573 0 -1325.3788034 4.575E-9 5.433E-5 -8.7016974,4.4387193,4.2629781,11.8922761,5.2233276,1.8544817 C01 [X(C7H6N2O2S2)] -0.0020832 0.9053647 -1.1770816 @ -0.000019593 -0.000029968 -0.000208269 -0.000052834 0.000007476 0.000048376 0.000003999 0.000000214 0.000065693 -0.000070846 0.000084397 0.000124914 0.000018391 -0.000040626 -0.000023480 -0.000040671 -0.000002332 0.000042532 0.000133178 -0.000000806 0.000072478 -0.000019263 -0.000039838 -0.000000110 -0.000111690 0.000032227 -0.000033883 0.000017519 0.000046118 -0.000022612 0.000095987 -0.000047407 0.000005217 -0.000043480 -0.000009128 0.000008959 0.000078046 0.000001254 -0.000122647 -0.000001146 0.000012051 0.000004083 0.000010677 -0.000011024 0.000011466 0.000027066 -0.000007011 0.000015331 -0.000014908 0.000001990 0.000003651 -0.000015375 0.000000762 -0.000017893 0.000004942 0.000001652 0.000026193 208.2170999999999 AuxInfo=1/0/N:10,11,8,9,13,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.1,10.1,11.1/rA:19SSO1O1NN1C3C3C3C3C3C3C2HHHHHH/rB:;s1;s1;s1;;s1;s7;s7;s8;s9;s2s10s11;s2s6;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000296284 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H6N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.2170999999999 0 1 AuxInfo=1/0/N:10,11,8,9,13,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.1,10.1,11.1/rA:19SSO1O1NN1C3C3C3C3C3C3C2HHHHHH/rB:;s1;s1;s1;;s1;s7;s7;s8;s9;s2s10s11;s2s6;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16984.inp" -scrdir="/scratch/" chk=000296284-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000150 0.000055 0.045237 0.009181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.350250e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 915.2450433433 158 360 158 55 55 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.2170999999999 AuxInfo=1/0/N:10,11,8,9,13,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.1,10.1,11.1/rA:19SSO1O1NN1C3C3C3C3C3C3C2HHHHHH/rB:;s1;s1;s1;;s1;s7;s7;s8;s9;s2s10s11;s2s6;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.500507 0.000000 1.628042 7.175992 0.000000 1.628555 7.125380 2.875735 0.000000 1.838785 7.161907 2.787969 2.777290 0.000000 7.811431 2.936483 7.940858 8.861138 8.400189 0.000000 1.882959 4.618224 2.832171 2.833320 2.914331 6.077748 0.000000 2.830198 4.182044 3.090329 4.082368 3.689250 5.003914 1.402585 0.000000 2.829607 4.107296 4.082506 3.091218 3.678063 6.192116 1.403574 2.473607 0.000000 4.146766 2.884073 4.481055 5.215170 4.903839 3.675403 2.415573 1.412275 2.849075 0.000000 4.143316 2.773460 5.211388 4.480395 4.892552 5.175350 2.411991 2.843362 1.410894 2.469429 0.000000 4.643254 1.860645 5.353065 5.355585 5.380731 3.800921 2.760421 2.432926 2.437826 1.410649 1.414698 0.000000 7.129051 1.738877 7.465673 8.040843 7.754265 1.198554 5.306759 4.423966 5.219772 3.017044 4.093669 2.784047 0.000000 2.939836 5.070990 2.629016 4.405996 3.725672 5.379934 2.175029 1.094550 3.456723 2.188584 3.937369 3.435078 5.017924 0.000000 2.939790 4.961740 4.407423 2.631925 3.706429 7.232626 2.176567 3.456942 1.094344 3.942906 2.189078 3.440651 6.217474 4.346638 0.000000 5.005046 3.056233 5.070480 6.187908 5.695826 2.877420 3.411752 2.174923 3.943640 1.094585 3.462523 2.187325 2.538208 2.522321 5.037388 0.000000 5.001882 2.866601 6.185020 5.070420 5.680390 5.634229 3.408554 3.938210 2.172346 3.461746 1.094867 2.190558 4.468465 5.032141 2.521539 4.368602 0.000000 2.375556 7.763873 2.700093 3.504400 1.033593 8.683729 3.553669 4.030422 4.527882 5.300560 5.684738 5.987278 8.161390 3.783836 4.669133 5.947509 6.546866 0.000000 2.372144 7.785331 3.484735 2.684667 1.033650 9.249889 3.583846 4.561299 4.065100 5.729650 5.340943 6.033907 8.531541 4.694725 3.810685 6.591583 5.988250 1.727174 0.000000 C7H6N2O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.2170999999999 AuxInfo=1/0/N:10,11,8,9,13,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.1,10.1,11.1/rA:19SSO1O1NN1C3C3C3C3C3C3C2HHHHHH/rB:;s1;s1;s1;;s1;s7;s7;s8;s9;s2s10s11;s2s6;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.6463541 0.2674047 0.2440162 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= 4851 NPrTT= 24160 LenC2= 4256 LenP2D= 13963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.61D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 151 151 151 152 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1324.78509714168 -1324.06688799810 0.718209143585 -1324.83542140574 -0.768533407646 -1324.87321102374 -0.037789618003 -1325.33077855472 -0.457567530971 -1325.33132813714 -0.000549582424 -1325.36983063052 -0.038502493378 -1325.37655886750 -0.006728236987 -1325.37866614241 -0.002107274910 -1325.37876902166 -0.000102879244 -1325.37878593807 -0.000016916409 -1325.37878722140 -0.000001283336 -1325.37881272664 -0.000025505235 -1325.37881243329 0.000000293347 -1325.37881272259 -0.000000289296 -1325.37881292946 -0.000000206872 -1325.37881295884 -0.000000029380 -1325.37881296249 -0.000000003649 -1325.37881296265 -0.000000000158 -1325.37881296262 0.000000000023 -1325.37881296263 -0.000000000001 -1325.37881296 21 1.320814287136e+03 -4.956019819548e+03 1.394581676106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 939524096 MDV= 860532824 LenX= 860532824 LenY= 860507419 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= 12561 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911332. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.44D-15 1.67D-09 XBig12= 3.84D+02 9.03D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.44D-15 1.67D-09 XBig12= 2.31D+02 2.88D+00. 57 vectors produced by pass 2 Test12= 9.44D-15 1.67D-09 XBig12= 2.00D+00 2.15D-01. 57 vectors produced by pass 3 Test12= 9.44D-15 1.67D-09 XBig12= 3.02D-03 7.52D-03. 53 vectors produced by pass 4 Test12= 9.44D-15 1.67D-09 XBig12= 1.10D-06 1.11D-04. 13 vectors produced by pass 5 Test12= 9.44D-15 1.67D-09 XBig12= 1.69D-10 1.43D-06. 3 vectors produced by pass 6 Test12= 9.44D-15 1.67D-09 XBig12= 2.49D-14 2.56D-08. 1 vectors produced by pass 7 Test12= 9.44D-15 1.67D-09 XBig12= 9.84D-17 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 298 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.718 12.324 136.425 -2.314 -0.371 71.829 335.379 43.439 369.591 8.258 -4.612 139.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT687.800S 2018-04-17T17:34:10.000+02:00 -88.32645 -88.17447 -18.78373 -18.78362 -14.05173 -14.04657 -9.99756 -9.98958 -9.98324 -9.96329 -9.96298 -9.96229 -9.95997 -7.91719 -7.77509 -5.93682 -5.93577 -5.93424 -5.79914 -5.79270 -5.78377 -0.99772 -0.90178 -0.86980 -0.84271 -0.83438 -0.78882 -0.73330 -0.72651 -0.65278 -0.60844 -0.57808 -0.52862 -0.49925 -0.49292 -0.47006 -0.46167 -0.44605 -0.43225 -0.41969 -0.40752 -0.39165 -0.37426 -0.36188 -0.36033 -0.33487 -0.32346 -0.30594 -0.28929 -0.27897 -0.26908 -0.26029 -0.25833 -0.25487 -0.24214 -0.10436 -0.09859 -0.08939 -0.08683 -0.04255 -0.04075 -0.02334 -0.02086 -0.00631 0.00372 0.04270 0.05610 0.08164 0.10923 0.11236 0.12154 0.13927 0.17281 0.18951 0.20126 0.23094 0.23345 0.25885 0.26357 0.28622 0.29050 0.29873 0.30904 0.31709 0.32826 0.34988 0.35894 0.36296 0.36700 0.36804 0.37699 0.38012 0.39932 0.41549 0.42518 0.43515 0.45146 0.48002 0.49447 0.51631 0.52231 0.53126 0.53897 0.55694 0.55872 0.57367 0.59030 0.59550 0.60579 0.64035 0.65359 0.67972 0.69908 0.70502 0.73477 0.76746 0.77700 0.79605 0.81052 0.81878 0.87151 0.88744 0.91037 0.91887 0.94415 0.96422 0.97871 1.00326 1.01885 1.09894 1.14475 1.19820 1.29001 1.31163 1.38011 1.40335 1.50697 5.01728 5.03605 5.05125 5.07193 5.08061 5.18256 7.31366 7.39431 22.22748 22.41666 22.49652 22.52138 22.58446 22.65854 22.73082 31.36408 31.45028 41.41296 41.42229 191.55242 191.65202 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O N N C C C C C C C H H H H H H 0.952587 0.356810 -0.532557 -0.535153 -0.717968 0.027903 -0.031287 -0.238831 -0.219743 -0.107856 -0.211935 -0.184747 -0.349633 0.292144 0.292475 0.269328 0.259644 0.338680 0.340139 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O N N C C C C C C C 0.952587 0.356810 -0.532557 -0.535153 -0.039149 0.027903 -0.031287 0.053313 0.072732 0.161472 0.047709 -0.184747 -0.349633 0.00000 -8.42735743e-02 -9.36931762e-01 1.14901251e+00 2.01717763e+02 1.23235835e+01 1.36425139e+02 -2.31416142e+00 -3.71212642e-01 7.18291017e+01 -5.4506 -0.0013 -0.0010 0.0018 4.4142 5.3479 20.6672 37.5031 69.6069 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 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 20.1725 37.4154 69.5830 85.3110 117.4995 134.3648 160.1640 209.4685 252.2524 274.1005 277.7287 348.3385 366.3135 367.7338 370.7448 406.8747 444.6062 465.8851 495.6785 517.3733 610.5374 646.6245 688.8127 716.4325 795.2781 805.5927 837.9176 845.4748 909.1566 967.7286 981.9140 983.0705 1051.8778 1060.4499 1071.6398 1120.8890 1189.0475 1293.3925 1381.1135 1387.2772 1455.6011 1535.5021 1573.2299 1595.0694 2110.0411 3149.4326 3151.8066 3167.9336 3170.6376 3368.0105 3535.2152 8.8782 4.0061 8.0981 11.8991 1.5270 9.9997 6.2685 14.0366 5.8393 9.1126 2.5725 7.4439 6.1882 9.3725 11.5316 2.9203 10.0193 3.9079 8.2444 3.2954 7.3347 16.6794 6.4067 3.8589 2.2567 3.9187 1.3255 1.3721 4.0015 1.3541 1.3728 6.9049 6.9351 1.9045 1.4879 1.3465 1.1347 1.2412 7.2364 3.2985 2.0339 1.0848 5.9580 7.9171 12.7462 1.0892 1.0888 1.0965 1.0977 1.0415 1.1003 0.0021 0.0033 0.0231 0.0510 0.0124 0.1064 0.0947 0.3629 0.2189 0.4034 0.1169 0.5322 0.4892 0.7467 0.9339 0.2848 1.1669 0.4998 1.1935 0.5197 1.6109 4.1090 1.7910 1.1670 0.8409 1.4984 0.5483 0.5779 1.9487 0.7472 0.7798 3.9317 4.5210 1.2619 1.0068 0.9968 0.9452 1.2234 8.1326 3.7402 2.5390 1.5070 8.6884 11.8679 33.4358 6.3654 6.3727 6.4833 6.5019 6.9605 8.1022 1.6833 1.8696 1.7148 4.1693 37.4037 1.8097 1.5626 5.7739 3.9975 3.3029 3.5092 1.7792 4.8505 50.5758 0.6288 0.0619 25.8575 84.8232 22.6726 128.9747 0.2069 3.4136 15.4200 1.9138 44.0796 235.2712 22.8341 36.8322 57.3162 0.2079 0.1553 23.6173 66.4854 1.1592 27.2171 1.7274 5.4822 0.5764 3.4384 24.2513 46.0172 23.7964 38.7361 0.6063 25.7353 1.3375 1.3555 0.7605 5.8193 32.9913 27.7886 16 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 -0.02 0.03 0.00 0.00 -0.18 -0.07 -0.13 -0.19 -0.01 -0.12 0.27 0.10 0.34 0.03 -0.02 0.00 0.42 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.09 0.00 0.00 -0.04 0.00 -0.01 -0.13 0.00 -0.01 -0.10 -0.01 0.00 0.18 0.00 0.00 0.04 0.00 -0.01 -0.11 -0.01 0.00 -0.02 0.01 -0.01 -0.17 -0.16 0.28 -0.23 0.34 0.19 0.32 0.00 0.01 0.01 0.00 0.00 -0.07 0.02 0.04 0.06 -0.04 0.05 -0.03 0.02 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