Gaussian 09 GINC-KIMIK2026 CBGUSER 000092710 EM64L-G09RevD.01 19-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 203.0892609999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(9,10)/CRV:5.3,6.1,7.1,11.4/rA:23SP4OOO1OO1CC3CCCHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s6s7s8;s3;s4;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8026.inp" -scrdir="/scratch/" chk=000092710.chk nprocshared=4 mem=7GB #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 000092710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 31 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 4 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 12 9 9 13 14 15 16 17 18 19 20 21 22 23 2.1014 1.8038 1.6261 1.6257 1.5069 1.4174 1.4172 1.3686 1.4314 1.223 1.508 1.0937 1.0935 1.0926 1.0931 1.0928 1.0927 1.0927 1.0929 1.0942 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 9 1 1 1 9 9 13 6 6 7 3 3 3 15 15 16 4 4 4 18 18 19 6 6 6 21 21 22 1 2 2 2 2 2 2 3 4 6 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 3 4 5 4 5 5 10 11 12 9 13 14 13 14 14 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 105.2553 109.1718 110.7007 110.1825 102.8045 112.1704 111.5956 118.7909 120.0563 115.5694 111.3578 108.6891 108.7522 109.076 109.0462 109.9078 125.4292 108.2615 126.3093 110.3149 110.0413 108.6409 109.8976 108.9322 108.9793 111.138 109.5933 108.5753 109.7772 108.8714 108.8407 110.2414 108.1146 110.2409 108.7251 110.7317 108.7191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 9 9 9 1 1 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 12 12 12 9 9 9 9 9 9 3 4 5 9 13 14 10 10 10 11 11 11 15 16 17 18 19 20 7 8 21 22 23 6 7 6 7 6 7 176.402 63.931 -59.9933 -179.9999 -59.8188 59.815 -177.5881 -60.0197 59.9926 56.8936 -59.5875 -179.9963 65.4317 -55.9913 -175.2273 42.9905 -78.5225 162.7108 0.0015 -179.9195 -61.277 179.9964 61.2772 179.832 -0.0882 59.8795 -120.0407 -60.1565 119.9234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25483 LenC2= 4607 LenP2D= 14405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.13D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00170 0.00298 0.00614 0.00641 0.00938 0.01369 0.01924 0.02216 0.04552 0.05870 0.06586 0.10089 0.10259 0.10461 0.10595 0.10751 0.10789 0.10935 0.11264 0.11862 0.13061 0.13309 0.14176 0.14652 0.15610 0.16028 0.16052 0.16102 0.16181 0.16393 0.16623 0.17794 0.18011 0.18922 0.22075 0.23760 0.24219 0.24914 0.25267 0.25995 0.26910 0.31764 0.32790 0.34264 0.34330 0.34359 0.34396 0.34486 0.34506 0.34534 0.34564 0.34914 0.35231 0.35549 0.40849 0.41779 0.43259 0.47036 0.47776 0.50743 0.68107 0.93560 RFO step: Lambda=-8.87989091D-08. 1 2 0.00102871 0.00000078 0.00000063 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 4.41791 3.56760 3.25970 3.24064 3.00224 2.81295 2.80158 2.63165 2.80741 2.36342 2.87322 2.07683 2.09468 2.08414 2.08717 2.07870 2.08375 2.09049 2.07806 2.08376 2.07577 2.08366 1.65737 1.83343 1.86863 1.94747 1.72744 2.08276 1.98096 2.07580 2.09004 2.02142 1.96292 1.88154 1.87132 1.94019 1.89400 1.91233 2.15441 1.91088 2.21727 1.90884 1.94218 1.82380 1.92167 1.93066 1.93469 1.93021 1.92876 1.81947 1.93209 1.93205 1.91846 1.92173 1.82714 1.92061 1.94177 1.90892 1.94253 -2.14737 2.31078 0.13349 1.68160 -2.45658 -0.39898 1.27026 -3.08445 -0.92910 0.95252 -0.94763 3.10933 1.39421 -0.73272 -2.82158 1.03357 -1.11209 3.11068 -0.03423 3.07182 -1.04006 -3.12874 1.06543 2.50845 -0.67030 0.39673 -2.78202 -1.70745 1.39698 0.00004 -0.00004 -0.00004 0.00006 -0.00003 0.00003 -0.00007 -0.00008 0.00003 0.00009 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00005 0.00001 -0.00001 0.00001 0.00005 0.00003 0.00001 0.00000 -0.00003 -0.00004 0.00004 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00012 0.00011 -0.00006 0.00001 0.00013 -0.00006 0.00003 -0.00009 0.00002 -0.00007 0.00015 -0.00006 0.00009 -0.00016 0.00005 0.00002 0.00001 -0.00004 -0.00007 0.00004 0.00005 0.00004 0.00001 -0.00007 -0.00004 -0.00001 -0.00003 0.00002 0.00005 0.00002 0.00005 0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00004 0.00041 0.00058 0.00069 -0.00099 -0.00089 -0.00089 0.00037 0.00046 0.00033 0.00087 0.00084 0.00087 -0.00008 -0.00006 -0.00006 -0.00015 -0.00034 0.00061 0.00056 0.00059 -0.00097 -0.00117 -0.00117 -0.00137 -0.00119 -0.00139 0.00017 -0.00009 -0.00012 0.00010 -0.00010 0.00009 -0.00021 -0.00020 0.00006 0.00008 0.00008 0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00016 0.00014 -0.00004 -0.00009 -0.00007 0.00014 -0.00008 0.00026 0.00012 0.00003 0.00010 -0.00009 0.00003 0.00008 -0.00004 -0.00009 0.00001 0.00013 -0.00014 -0.00003 -0.00019 -0.00006 0.00008 0.00003 0.00016 0.00012 0.00013 0.00016 -0.00010 -0.00015 -0.00014 0.00001 -0.00002 -0.00010 0.00010 0.00002 -0.00001 0.00034 0.00037 0.00056 -0.00028 -0.00018 -0.00031 -0.00008 -0.00011 -0.00018 -0.00047 -0.00059 -0.00066 0.00061 0.00065 0.00060 0.00094 0.00090 0.00092 -0.00007 -0.00003 0.00227 0.00216 0.00224 0.00003 0.00008 0.00002 0.00007 0.00010 0.00015 0.00016 -0.00016 -0.00007 0.00011 -0.00011 0.00010 -0.00017 -0.00017 0.00006 0.00008 0.00006 -0.00005 0.00008 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00017 0.00002 0.00007 -0.00015 -0.00005 0.00027 -0.00014 0.00029 0.00002 0.00004 0.00003 0.00006 -0.00004 0.00017 -0.00019 -0.00003 0.00003 0.00014 -0.00018 -0.00010 -0.00015 -0.00001 0.00012 0.00004 0.00009 0.00008 0.00011 0.00012 -0.00009 -0.00009 -0.00013 0.00006 -0.00001 -0.00014 0.00011 0.00000 -0.00003 0.00034 0.00037 0.00060 0.00014 0.00041 0.00038 -0.00106 -0.00100 -0.00107 -0.00010 -0.00012 -0.00034 0.00148 0.00149 0.00147 0.00086 0.00084 0.00086 -0.00022 -0.00037 0.00288 0.00272 0.00283 -0.00093 -0.00109 -0.00115 -0.00130 -0.00109 -0.00124 4.41807 3.56745 3.25963 3.24075 3.00213 2.81305 2.80141 2.63148 2.80747 2.36351 2.87328 2.07678 2.09476 2.08414 2.08714 2.07871 2.08376 2.09050 2.07807 2.08374 2.07576 2.08366 1.65720 1.83346 1.86870 1.94732 1.72738 2.08303 1.98082 2.07609 2.09007 2.02147 1.96295 1.88160 1.87128 1.94036 1.89381 1.91229 2.15444 1.91102 2.21709 1.90875 1.94204 1.82379 1.92179 1.93069 1.93477 1.93029 1.92887 1.81959 1.93200 1.93195 1.91833 1.92179 1.82713 1.92047 1.94187 1.90892 1.94251 -2.14703 2.31115 0.13408 1.68174 -2.45617 -0.39859 1.26920 -3.08545 -0.93018 0.95242 -0.94775 3.10900 1.39569 -0.73123 -2.82012 1.03443 -1.11125 3.11154 -0.03445 3.07145 -1.03718 -3.12602 1.06826 2.50751 -0.67139 0.39558 -2.78333 -1.70854 1.39574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000024 0.003118 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.721353e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 4 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 12 9 9 13 14 15 16 17 18 19 20 21 22 23 2.3379 1.8879 1.725 1.7149 1.5887 1.4886 1.4825 1.3926 1.4856 1.2507 1.5204 1.099 1.1085 1.1029 1.1045 1.1 1.1027 1.1062 1.0997 1.1027 1.0984 1.1026 -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 = -0.0001|-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 = 0.0|-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 2 1 1 1 3 3 4 2 2 9 1 1 1 9 9 13 6 6 7 3 3 3 15 15 16 4 4 4 18 18 19 6 6 6 21 21 22 1 2 2 2 2 2 2 3 4 6 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 3 4 5 4 5 5 10 11 12 9 13 14 13 14 14 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 94.9602 105.048 107.0645 111.5819 98.9748 119.3335 113.5008 118.9346 119.7507 115.8189 112.4671 107.8044 107.2187 111.1648 108.5185 109.5682 123.4387 109.4853 127.0403 109.3686 111.279 104.4961 110.1036 110.6184 110.8494 110.5928 110.5098 104.2477 110.7003 110.698 109.9196 110.1069 104.6874 110.0428 111.255 109.3731 111.299 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 9 9 9 1 1 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 12 12 12 9 9 9 9 9 3 4 5 9 13 14 10 10 10 11 11 11 15 16 17 18 19 20 7 8 21 22 23 6 7 6 7 6 -123.0353 132.3981 7.6482 96.3486 -140.7518 -22.8596 72.7807 -176.7262 -53.2336 54.5753 -54.2951 178.1517 79.8826 -41.9815 -161.6649 59.2192 -63.7179 178.2289 -1.9612 176.0023 -59.5911 -179.2637 61.0444 143.7235 -38.4056 22.7309 -159.3982 -97.8298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.0892609999999 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(9,10)/CRV:5.3,6.1,7.1,11.4/rA:23SP4OOO1OO1CC3CCCHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s6s7s8;s3;s4;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.101439 0.000000 3.050351 1.626100 0.000000 3.078051 1.625746 2.541463 0.000000 2.978548 1.506873 2.600805 2.591722 0.000000 3.950338 5.434099 6.838248 5.731409 5.636102 0.000000 2.971366 5.000849 5.995420 5.652831 5.564126 2.304146 0.000000 1.803778 3.108761 4.516082 3.597529 3.485945 2.332461 2.440041 0.000000 2.740241 4.496854 5.748498 5.000863 4.903206 1.368557 1.222971 1.507992 0.000000 4.404888 2.621724 1.417430 3.035139 3.167955 8.043013 7.370656 5.712398 7.038779 0.000000 3.494451 2.638057 3.052495 1.417180 3.906131 6.106528 5.800259 4.142077 5.316500 3.564434 0.000000 5.109221 6.773504 8.100429 7.095785 7.007173 1.431400 2.711368 3.669096 2.369142 9.358891 7.354474 0.000000 2.390408 3.224976 4.687957 3.181948 3.739370 2.583198 3.124996 1.093688 2.132659 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74107 1.22731 0.97783 1.00801 1.08171 0.87562 1.78846 1.80930 1.79915 0.21163 0.20879 0.21044 0.58279 0.84380 0.71294 0.33275 0.87671 0.62542 0.74224 1.22732 0.95338 1.02699 1.03046 0.32762 1.83166 1.83125 1.83244 0.16363 0.16510 0.16442 0.60248 0.57726 0.59348 0.37433 0.28718 0.22558 1.13218 0.85963 0.92067 0.92585 0.97539 1.30268 1.21493 0.19029 0.51968 0.45982 1.13224 0.85955 0.92450 0.93273 1.30397 1.02382 1.15313 0.51126 0.22750 0.40189 1.13258 0.85913 0.95744 0.99183 1.19770 1.11311 1.06561 0.47971 0.42534 0.36322 1.13231 0.85936 0.94964 0.86747 1.00009 1.25162 1.20116 0.13650 0.44908 0.38322 1.13251 0.85915 0.97938 0.84276 1.30522 1.01828 1.06566 0.41873 0.34867 0.22672 1.17415 0.81414 0.71761 0.82635 0.83123 0.97404 0.92077 0.07388 0.26024 0.16627 1.17455 0.81405 0.80653 0.17780 0.88016 0.75530 0.83719 0.01430 0.14221 0.07867 1.17428 0.81437 0.74911 0.66078 0.71001 0.98511 0.97045 0.06080 0.17664 0.19546 1.17427 0.81440 0.74856 0.65790 0.98526 0.85436 0.83223 0.20404 0.12131 0.12029 1.17428 0.81436 0.75151 0.65955 0.70705 0.99029 0.97089 0.06430 0.19956 0.18754 0.50574 0.19356 0.50226 0.16546 0.51888 0.25001 0.51425 0.22932 0.51452 0.23952 0.51690 0.24367 0.51720 0.24754 0.51469 0.23521 0.51337 0.23991 0.51506 0.24222 0.51371 0.24307 -0.7769 -4.2367 -0.6523 4.3565 -56.9412 -84.9846 -99.0716 -2.9921 -11.6346 2.6460 23.3912 -4.6521 -18.7391 -2.9921 -11.6346 2.6460 -67.4503 -28.3354 7.9855 -13.5435 -16.2347 6.5702 -18.4899 -11.4734 -3.6224 -5.7273 -2941.0478 -468.9498 -399.0686 60.1534 -102.4355 -49.2703 1.3489 -25.6940 -5.0811 -710.4957 -780.5629 -157.4707 21.2279 -13.7835 -3.4969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.0892609999999 AuxInfo=1/0/N:12,8,9,7,6,1;10,11,5,3,4,2/E:;(1,2)(4,5)/CRV:3.3,4.1,6.1;3.1/rA:23S1POOO1OO1CC3CCCHHHHHHHHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s3;s4;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337858 0.000000 3.245776 1.724958 0.000000 3.280138 1.714871 2.615183 0.000000 3.274444 1.588715 2.860868 2.763622 0.000000 3.973020 5.200820 5.992647 6.680445 4.892912 0.000000 3.206608 3.864627 4.090278 5.526564 3.864065 2.328740 0.000000 1.887894 3.129370 4.292400 4.405573 3.119674 2.379847 2.483313 0.000000 2.840736 3.906049 4.604273 5.450767 3.785441 1.392608 1.250669 1.520443 0.000000 3.790554 2.770527 1.488552 4.041163 3.441799 5.602608 3.393835 4.461485 4.261090 0.000000 3.626981 2.768003 3.065355 1.482530 4.127875 7.455236 6.223074 5.186047 6.204751 4.509475 0.000000 5.201673 6.275927 6.796263 7.866759 5.911058 1.485616 2.744864 3.762117 2.438960 6.104272 8.634521 0.000000 2.457804 4.022453 5.281175 5.061649 4.007678 2.442285 3.330851 1.099011 2.173981 5.524436 5.748773 3.922488 0.000000 2.455962 2.801531 4.186987 4.053184 2.306318 2.943800 2.938303 1.108457 2.147321 4.468380 5.101267 4.248105 1.803476 0.000000 4.541422 3.168555 2.126276 4.459553 3.359480 5.853506 3.691126 4.880902 4.589012 1.102881 5.162043 6.244373 5.977837 4.681021 0.000000 3.260434 2.906565 2.151506 4.406856 3.494309 4.616028 2.362837 3.720879 3.302401 1.104484 4.894062 5.079008 4.759688 3.917222 1.809312 0.000000 4.475746 3.635570 2.060467 4.652184 4.486295 6.425262 4.155888 5.365136 5.106075 1.100002 4.822414 6.827849 6.388585 5.483561 1.811289 1.815134 0.000000 3.990157 3.019076 2.657300 2.136291 4.470178 7.746552 6.228161 5.622432 6.422657 4.020467 1.102673 8.798027 6.304569 5.602961 4.722883 4.551896 4.112750 0.000000 3.113423 3.054238 3.521476 2.137962 4.472207 7.067255 6.036812 4.812906 5.894329 4.831708 1.106238 8.295728 5.225562 4.925827 5.619067 4.989068 5.145977 1.817145 0.000000 4.597141 3.647791 4.012964 2.051736 4.813913 8.394878 7.259492 6.070146 7.182141 5.487358 1.099660 9.620438 6.554358 5.892877 6.050547 5.943197 5.776711 1.811708 1.806082 0.000000 5.555006 6.223249 6.656565 7.879080 5.671339 2.132901 2.734092 4.096406 2.726992 5.849042 8.762404 1.102679 4.462383 4.343745 5.800570 4.910256 6.607039 8.874183 8.559501 9.740004 0.000000 5.988464 7.171345 7.813206 8.706176 6.731145 2.059406 3.807723 4.435462 3.314251 7.180826 9.490112 1.098449 4.356188 4.898157 7.309196 6.158798 7.918468 9.725822 9.097959 10.444808 1.816778 0.000000 5.259425 6.485594 6.778193 8.080828 6.358114 2.132052 2.729211 4.144972 2.736457 5.973498 8.693838 1.102624 4.361033 4.804502 6.228337 4.897778 6.547199 8.752226 8.309946 9.728116 1.799532 1.817211 0.000000 1.3159187 0.3688666 0.3372690 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25483 LenC2= 4712 LenP2D= 14702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.94D-03 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1311.16505387244 -1310.57262416261 0.592429709832 -1311.39863135990 -0.826007197294 -1311.55507439285 -0.156443032947 -1311.62164791648 -0.066573523630 -1311.63525121414 -0.013603297665 -1311.63778319787 -0.002531983729 -1311.63830612325 -0.000522925380 -1311.63833886107 -0.000032737823 -1311.63834839384 -0.000009532768 -1311.63835053932 -0.000002145483 -1311.63847147773 -0.000120938407 -1311.63847148137 -0.000000003639 -1311.63847150478 -0.000000023409 -1311.63847170425 -0.000000199467 -1311.63847171182 -0.000000007571 -1311.63847171211 -0.000000000295 -1311.63847171222 -0.000000000113 -1311.63847171221 0.000000000012 -1311.63847171220 0.000000000015 -1311.63847171 20 1.308510808685e+03 -5.091238651953e+03 1.475781211254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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. -3.05640669e-01 -1.66686020e+00 -2.56628868e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 15 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.017230190 0.017861542 -0.076144926 -0.013323799 0.011178584 0.010960835 -0.000379690 0.012321246 -0.059889307 0.007495315 -0.039463361 0.030222161 0.001652641 0.041724426 0.075470121 0.011625997 -0.006607319 0.019067310 -0.011724243 0.011811108 -0.033154648 -0.000328196 -0.009493108 0.026085931 0.020083195 -0.004318173 0.014638942 0.027850188 0.000205643 0.007822365 0.000344644 -0.022949458 -0.015234360 -0.025034037 -0.000679752 -0.002930275 -0.002731954 -0.004697119 0.007249583 -0.001004783 -0.000848010 0.007973384 0.004540462 -0.008139935 0.003351271 0.002747584 0.003049825 0.007607917 -0.000126126 0.002667727 -0.005598456 0.003598790 0.001247834 -0.009366117 -0.007088101 -0.003692044 -0.006113056 0.002211743 -0.003251963 0.004052484 -0.002527717 0.004843882 -0.004951925 0.001460005 -0.002156530 0.006040607 -0.002111727 -0.000615047 -0.007159842 0.076144926 0.019725086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1311.69747951969 -1311.69749600597 -0.000016486275 -1311.69749460999 0.000001395972 -1311.69749619555 -0.000001585552 -1311.69749622917 -0.000000033621 -1311.69749623780 -0.000000008630 -1311.69749623955 -0.000000001757 -1311.69749623964 -0.000000000088 -1311.69749623964 0.000000000001 -1311.69749623966 -0.000000000018 -1311.69749624 10 1.306991825355e+03 -5.071696882403e+03 1.467483939137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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. (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 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 -88.109518 -76.508340 -18.824202 -18.806637 -18.804225 -18.777364 -18.764229 -10.047047 -9.961760 -9.959641 -9.954610 -9.947965 -7.709513 -6.478887 -5.732513 -5.729072 -5.718361 -4.695396 -4.695205 -4.694191 -1.024916 -0.978674 -0.947025 -0.938218 -0.895097 -0.745546 -0.680905 -0.663052 -0.635520 -0.614614 -0.534529 -0.514542 -0.466458 -0.461698 -0.455424 -0.432779 -0.428317 -0.420791 -0.409485 -0.400780 -0.395459 -0.391934 -0.383616 -0.361493 -0.357181 -0.322645 -0.320463 -0.312740 -0.301161 -0.273558 -0.265106 -0.260276 -0.255839 -0.252295 -0.244637 -0.226667 -0.106428 -0.069335 -0.023528 -0.009129 -0.003169 0.038998 0.050738 0.079635 0.083408 0.088203 0.113202 0.117623 0.131722 0.139310 0.150419 0.163240 0.163783 0.170002 0.173952 0.175782 0.182826 0.200642 0.215329 0.225602 0.234863 0.239186 0.248099 0.253822 0.278414 0.282906 0.298071 0.301801 0.308577 0.323354 0.354236 0.380388 0.400600 0.417820 0.450621 0.470116 0.487851 0.514525 0.546484 0.549408 0.580837 0.604603 0.642465 0.648181 0.668503 0.679141 0.691874 0.734145 0.743105 0.759385 0.768073 0.802923 0.807102 0.817437 0.843132 0.867490 0.870048 0.889291 0.909825 0.919716 0.970876 0.981571 0.996714 1.013222 1.032137 1.049764 1.085208 1.092717 1.093460 1.110665 1.191516 1.240158 1.282644 1.456563 1.481306 1.616170 1.631192 1.671397 4.611462 4.643080 4.737902 5.118250 5.131470 5.198083 6.186139 7.344341 22.349591 22.484269 22.486918 22.497868 22.579439 41.415377 41.443780 41.477256 41.488868 41.517167 166.539460 191.573698 121.096299 106.132911 29.116177 29.118018 29.118251 29.117008 29.119117 15.958045 15.958631 15.959169 15.955384 15.959058 18.393968 15.607339 17.454849 17.460296 17.474953 14.670264 14.674980 14.676380 2.495903 2.526024 2.827996 2.694776 2.831607 1.756409 1.866166 1.776102 1.688053 1.947748 2.164452 1.977421 1.620515 1.630615 1.310465 1.674925 1.694843 1.480528 1.266698 1.238994 1.367618 1.718400 1.656600 1.589127 1.817310 1.892749 2.182170 2.096119 2.171866 2.298490 2.166873 2.180637 2.200418 2.267904 2.431633 1.966663 3.090924 2.291822 2.264416 2.493077 2.621981 2.125837 2.163895 2.190244 1.876434 1.451983 1.576506 1.308610 1.351679 1.688324 1.211748 1.221625 1.189271 1.174218 1.370838 1.328914 1.344451 1.476623 1.304943 1.646590 1.450383 1.290948 1.361036 1.384546 1.472460 1.917505 2.387804 1.877102 2.137831 1.800421 1.923960 2.204868 2.078436 2.143772 2.329004 2.420122 3.117205 2.658864 2.811558 2.707339 2.460333 2.592924 2.570173 2.428804 2.656636 2.588458 2.733950 2.582005 2.778162 2.769589 2.776297 2.732866 2.904402 2.803033 2.815927 2.880864 2.956263 2.789117 2.725410 2.914076 2.816087 2.777442 2.807751 2.914945 2.538181 2.706392 2.651547 2.657891 2.716519 2.829404 2.852538 2.733805 2.865463 4.904527 4.927990 5.215676 5.061350 5.323950 11.452667 11.485203 11.530089 13.855511 13.849846 13.858506 25.418919 29.688025 57.405567 57.391028 57.391176 57.391162 57.386794 105.852292 105.851975 105.850052 105.847912 105.843569 431.378820 495.132834 1.306991825355D+03 PT6097.800S 2017-06-19T20:27:54.000+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 S P O O O O O C C C C C H H H H H H H H H H H 0.086276 1.043171 -0.501130 -0.470593 -0.585660 -0.230456 -0.197094 -0.758698 0.319230 -0.497015 -0.512621 -0.519324 0.300702 0.332280 0.231109 0.256427 0.245962 0.239427 0.235256 0.250098 0.246716 0.242715 0.243224 0.00000 -18.77736 -18.76423 -10.04705 -9.96176 -9.95964 -9.95461 -9.94796 -7.70951 -6.47889 -5.73251 -5.72907 -5.71836 -4.69540 -4.69520 -4.69419 -1.02492 -0.97867 -0.94702 -0.93822 -0.89510 -0.74555 -0.68091 -0.66305 -0.63552 -0.61461 -0.53453 -0.51454 -0.46646 -0.46170 -0.45542 -0.43278 -0.42832 -0.42079 -0.40949 -0.40078 -0.39546 -0.39193 -0.38362 -0.36149 -0.35718 -0.32264 -0.32046 -0.31274 -0.30116 -0.27356 -0.26511 -0.26028 -0.25584 -0.25230 -0.24464 -0.22667 -0.10643 -0.06933 -0.02353 -0.00913 -0.00317 0.03900 0.05074 0.07964 0.08341 0.08820 0.11320 0.11762 0.13172 0.13931 0.15042 0.16324 0.16378 0.17000 0.17395 0.17578 0.18283 0.20064 0.21533 0.22560 0.23486 0.23919 0.24810 0.25382 0.27841 0.28291 0.29807 0.30180 0.30858 0.32335 0.35424 0.38039 0.40060 0.41782 0.45062 0.47012 0.48785 0.51453 0.54648 0.54941 0.58084 0.60460 0.64246 0.64818 0.66850 0.67914 0.69187 0.73414 0.74311 0.75938 0.76807 0.80292 0.80710 0.81744 0.84313 0.86749 0.87005 0.88929 0.90983 0.91972 0.97088 0.98157 0.99671 1.01322 1.03214 1.04976 1.08521 1.09272 1.09346 1.11066 1.19152 1.24016 1.28264 1.45656 1.48131 1.61617 1.63119 1.67140 4.61146 4.64308 4.73790 5.11825 5.13147 5.19808 6.18614 7.34434 22.34959 22.48427 22.48692 22.49787 22.57944 41.41538 41.44378 41.47726 41.48887 41.51717 166.53946 191.57370 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|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 -88.10952 -76.50834 -18.82420 -18.80664 -18.80423 -18.77736 -18.76423 -10.04705 -9.96176 -9.95964 -9.95461 -9.94796 -7.70951 -6.47889 -5.73251 -5.72907 -5.71836 -4.69540 -4.69520 -4.69419 -1.02492 -0.97867 -0.94702 -0.93822 -0.89510 -0.74555 -0.68091 -0.66305 -0.63552 -0.61461 -0.53453 -0.51454 -0.46646 -0.46170 -0.45542 -0.43278 -0.42832 -0.42079 -0.40949 -0.40078 -0.39546 -0.39193 -0.38362 -0.36149 -0.35718 -0.32264 -0.32046 -0.31274 -0.30116 -0.27356 -0.26511 -0.26028 -0.25584 -0.25230 -0.24464 -0.22667 -0.10643 -0.06933 -0.02353 -0.00913 -0.00317 0.03900 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0.22503 -0.11009 0.12574 0.36505 0.20607 0.01470 -0.00532 0.10317 0.49864 0.28579 -0.00523 -0.00211 -0.01102 -0.00691 0.01507 0.01643 0.00242 -0.00117 0.01622 0.03718 -0.16894 -0.05483 -0.00904 0.00223 0.00240 0.05891 0.00728 0.00217 0.00058 -0.00018 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74112 1.22723 0.97912 1.00774 1.08388 0.89625 1.78834 1.80860 1.79593 0.21288 0.20999 0.21220 0.56067 0.82021 0.65197 0.41809 0.94017 0.65607 0.74234 1.22718 0.95556 1.02625 1.03292 0.41932 1.82852 1.82800 1.83107 0.16554 0.16623 0.16471 0.54380 0.52969 0.57316 0.30367 0.30830 0.22123 1.13246 0.85937 0.94143 0.94788 1.15482 0.99573 1.23805 0.46411 0.27515 0.50031 1.13247 0.85935 0.94389 0.95092 1.15418 1.14939 1.08679 0.40667 0.42455 0.37679 1.13275 0.85903 0.96900 1.01671 1.15952 1.17631 0.96437 0.47840 0.49413 0.34584 1.13243 0.85926 0.95645 0.88281 1.03707 1.12380 1.24804 0.21258 0.34005 0.46837 1.13253 0.85917 0.97566 0.85667 1.22707 1.12818 1.02341 0.39575 0.27461 0.36893 1.17427 0.81418 0.71352 0.85583 0.87457 0.88680 0.90776 0.20317 0.17324 0.19681 1.17468 0.81406 0.81275 0.19601 0.79126 0.90606 0.72822 0.01625 0.02218 0.16268 1.17438 0.81438 0.75084 0.69076 0.96193 0.68922 0.97120 0.18324 0.05850 0.19988 1.17438 0.81438 0.75148 0.67949 0.92355 0.94622 0.75308 0.17175 0.17923 0.09065 1.17437 0.81435 0.75251 0.67490 0.90320 0.74458 0.98022 0.17581 0.08283 0.19909 0.50322 0.19362 0.48980 0.16898 0.51185 0.24444 0.50405 0.21250 0.51194 0.25249 0.50985 0.23482 0.51066 0.25693 0.51065 0.23983 0.50925 0.24371 0.51261 0.24820 0.50948 0.24520 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 S P O O O O O C C C C C H H H H H H H H H H H -0.010457 1.132498 -0.509309 -0.484986 -0.596069 -0.260867 -0.241979 -0.800151 0.375835 -0.494347 -0.484211 -0.501867 0.303160 0.341224 0.243707 0.283448 0.235563 0.255336 0.232405 0.249516 0.247042 0.239183 0.245326 0.00000 -7.37185281e-01 3.08405588e-01 -1.11045536e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8737 0.7839 -2.8225 3.4773 -71.2114 -79.3462 -93.6735 -6.1454 -9.6841 5.1110 10.1990 2.0642 -12.2631 -6.1454 -9.6841 5.1110 -106.4177 149.7721 -42.5154 -9.1731 61.0526 -29.1381 -31.8121 60.1157 -19.4269 14.0787 -2555.1986 -1226.7968 -441.1729 238.5838 -40.0441 396.3544 30.1008 7.5568 6.5313 -534.1889 -544.2312 -277.1075 56.7895 -45.0174 159.6866 0 -1311.6974962 3.664E-9 4.067E-5 7.5826727,1.5346535,-9.1173262,-4.5689305,-7.1999066,3.7998806 C01 [X(C5H11O5P1S1)] -0.7371853 0.3084056 -1.1104554 @ -0.000067113 -0.000021331 -0.000024255 0.000016268 0.000068884 0.000054470 -0.000022702 -0.000049195 0.000053947 0.000053123 -0.000079683 -0.000076213 -0.000015255 -0.000021634 -0.000033961 0.000091546 -0.000013408 -0.000075226 0.000064732 0.000071025 -0.000015444 0.000022478 -0.000014199 -0.000048097 -0.000139270 -0.000027930 0.000062300 -0.000011687 0.000054274 0.000019956 -0.000059480 0.000025265 0.000097064 -0.000019592 0.000048811 0.000030058 0.000010452 -0.000003319 -0.000023032 -0.000003579 0.000001189 0.000001876 0.000018238 -0.000017573 0.000030548 0.000006078 -0.000024665 0.000008107 0.000018029 0.000000127 0.000023332 0.000011432 -0.000008997 -0.000013620 0.000001905 -0.000002798 -0.000022159 -0.000002882 -0.000017133 -0.000021982 0.000012578 0.000009588 -0.000012946 0.000006159 0.000012835 -0.000008352 0.000008542 0.000009866 -0.000006373 203.0892609999999 AuxInfo=1/0/N:12,8,9,7,6,1;10,11,5,3,4,2/E:;(1,2)(4,5)/CRV:3.3,4.1,6.1;3.1/rA:23S1POOO1OO1CC3CCCHHHHHHHHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s3;s4;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000092710 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H11O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.0892609999999 0 1 AuxInfo=1/0/N:12,8,9,7,6,1;10,11,5,3,4,2/E:;(1,2)(4,5)/CRV:3.3,4.1,6.1;3.1/rA:23S1POOO1OO1CC3CCCHHHHHHHHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s3;s4;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25832.inp" -scrdir="/scratch/" chk=000092710-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 000092710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 31 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000236 0.000071 0.108750 0.035913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.263142e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.5235770947 158 356 158 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.0892609999999 AuxInfo=1/0/N:12,8,9,7,6,1;10,11,5,3,4,2/E:;(1,2)(4,5)/CRV:3.3,4.1,6.1;3.1/rA:23S1POOO1OO1CC3CCCHHHHHHHHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s3;s4;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337858 0.000000 3.245776 1.724957 0.000000 3.280138 1.714872 2.615183 0.000000 3.274444 1.588715 2.860868 2.763621 0.000000 3.973020 5.200820 5.992647 6.680445 4.892912 0.000000 3.206609 3.864627 4.090278 5.526564 3.864066 2.328741 0.000000 1.887895 3.129370 4.292399 4.405573 3.119674 2.379846 2.483313 0.000000 2.840736 3.906048 4.604273 5.450767 3.785441 1.392608 1.250669 1.520443 0.000000 3.790555 2.770527 1.488552 4.041164 3.441799 5.602609 3.393836 4.461485 4.261090 0.000000 3.626981 2.768004 3.065355 1.482530 4.127874 7.455236 6.223075 5.186047 6.204751 4.509475 0.000000 5.201673 6.275927 6.796263 7.866759 5.911059 1.485616 2.744864 3.762117 2.438959 6.104272 8.634521 0.000000 2.457804 4.022454 5.281175 5.061649 4.007679 2.442284 3.330852 1.099011 2.173981 5.524437 5.748773 3.922488 0.000000 2.455963 2.801531 4.186987 4.053184 2.306319 2.943800 2.938303 1.108456 2.147322 4.468381 5.101268 4.248105 1.803476 0.000000 4.541422 3.168555 2.126277 4.459553 3.359480 5.853506 3.691125 4.880902 4.589011 1.102881 5.162043 6.244372 5.977837 4.681021 0.000000 3.260434 2.906565 2.151506 4.406856 3.494309 4.616028 2.362837 3.720879 3.302400 1.104484 4.894062 5.079008 4.759688 3.917222 1.809311 0.000000 4.475746 3.635570 2.060468 4.652185 4.486296 6.425262 4.155887 5.365136 5.106075 1.100001 4.822415 6.827848 6.388585 5.483561 1.811288 1.815134 0.000000 3.990157 3.019077 2.657299 2.136292 4.470178 7.746552 6.228161 5.622432 6.422656 4.020467 1.102674 8.798027 6.304570 5.602962 4.722883 4.551895 4.112750 0.000000 3.113423 3.054239 3.521476 2.137963 4.472207 7.067254 6.036812 4.812906 5.894329 4.831708 1.106239 8.295728 5.225562 4.925827 5.619067 4.989068 5.145977 1.817146 0.000000 4.597141 3.647791 4.012964 2.051736 4.813913 8.394878 7.259492 6.070145 7.182140 5.487358 1.099660 9.620437 6.554358 5.892877 6.050547 5.943196 5.776712 1.811709 1.806082 0.000000 5.555005 6.223248 6.656564 7.879079 5.671339 2.132900 2.734091 4.096405 2.726992 5.849041 8.762404 1.102679 4.462383 4.343745 5.800569 4.910255 6.607038 8.874183 8.559500 9.740004 0.000000 5.988465 7.171346 7.813206 8.706177 6.731146 2.059406 3.807723 4.435463 3.314251 7.180827 9.490113 1.098449 4.356189 4.898158 7.309196 6.158799 7.918468 9.725822 9.097959 10.444809 1.816779 0.000000 5.259425 6.485594 6.778193 8.080828 6.358114 2.132052 2.729211 4.144972 2.736457 5.973499 8.693838 1.102624 4.361032 4.804502 6.228336 4.897778 6.547199 8.752226 8.309946 9.728115 1.799531 1.817211 0.000000 C5H11O5PS 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 0 203.0892609999999 AuxInfo=1/0/N:12,8,9,7,6,1;10,11,5,3,4,2/E:;(1,2)(4,5)/CRV:3.3,4.1,6.1;3.1/rA:23S1POOO1OO1CC3CCCHHHHHHHHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s3;s4;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3159184 0.3688666 0.3372690 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= 5253 NPrTT= 25483 LenC2= 4712 LenP2D= 14702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.94D-03 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1311.23078785986 -1310.55829866975 0.672489190109 -1311.32466753184 -0.766368862098 -1311.49583628899 -0.171168757148 -1311.67610725564 -0.180270966647 -1311.68522412970 -0.009116874059 -1311.69551932054 -0.010295190846 -1311.69717832027 -0.001658999728 -1311.69732719214 -0.000148871872 -1311.69733437113 -0.000007178983 -1311.69742247142 -0.000088100293 -1311.69740511641 0.000017355011 -1311.69742333427 -0.000018217863 -1311.69742407815 -0.000000743882 -1311.69742415786 -0.000000079701 -1311.69742416919 -0.000000011331 -1311.69742416966 -0.000000000471 -1311.69742416971 -0.000000000048 -1311.69742416971 -0.000000000003 -1311.69742416971 0.000000000000 -1311.69742417 20 1.306992149828e+03 -5.071697454768e+03 1.467484303676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912377. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.93D-15 1.39D-09 XBig12= 2.14D+02 6.63D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.93D-15 1.39D-09 XBig12= 1.33D+02 2.32D+00. 69 vectors produced by pass 2 Test12= 7.93D-15 1.39D-09 XBig12= 6.44D-01 1.56D-01. 69 vectors produced by pass 3 Test12= 7.93D-15 1.39D-09 XBig12= 2.39D-04 2.11D-03. 51 vectors produced by pass 4 Test12= 7.93D-15 1.39D-09 XBig12= 3.12D-08 2.15D-05. 7 vectors produced by pass 5 Test12= 7.93D-15 1.39D-09 XBig12= 4.10D-12 2.87D-07. 3 vectors produced by pass 6 Test12= 7.93D-15 1.39D-09 XBig12= 9.92D-16 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.13D-15 Solved reduced A of dimension 337 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.101 6.443 105.806 -3.480 2.491 91.640 241.016 34.467 201.594 -3.771 17.646 213.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT787.300S 2017-06-19T20:32:46.000+02:00 -88.10948 -76.50834 -18.82421 -18.80663 -18.80423 -18.77735 -18.76424 -10.04704 -9.96176 -9.95964 -9.95460 -9.94797 -7.70948 -6.47888 -5.73248 -5.72904 -5.71832 -4.69539 -4.69520 -4.69419 -1.02492 -0.97867 -0.94703 -0.93822 -0.89510 -0.74554 -0.68090 -0.66305 -0.63552 -0.61461 -0.53453 -0.51454 -0.46645 -0.46170 -0.45542 -0.43278 -0.42832 -0.42079 -0.40948 -0.40078 -0.39546 -0.39193 -0.38362 -0.36149 -0.35718 -0.32264 -0.32046 -0.31274 -0.30116 -0.27356 -0.26511 -0.26028 -0.25584 -0.25230 -0.24464 -0.22663 -0.10643 -0.06933 -0.02352 -0.00913 -0.00318 0.03899 0.05073 0.07963 0.08339 0.08820 0.11321 0.11763 0.13172 0.13932 0.15042 0.16324 0.16378 0.17000 0.17395 0.17577 0.18283 0.20064 0.21533 0.22561 0.23486 0.23918 0.24808 0.25382 0.27839 0.28290 0.29807 0.30182 0.30858 0.32337 0.35426 0.38037 0.40062 0.41784 0.45056 0.47010 0.48787 0.51451 0.54648 0.54947 0.58083 0.60460 0.64247 0.64817 0.66850 0.67914 0.69189 0.73414 0.74311 0.75939 0.76807 0.80292 0.80713 0.81743 0.84313 0.86747 0.87005 0.88929 0.90985 0.91971 0.97086 0.98157 0.99671 1.01323 1.03214 1.04977 1.08520 1.09271 1.09346 1.11067 1.19150 1.24014 1.28263 1.45654 1.48130 1.61615 1.63119 1.67140 4.61145 4.64309 4.73789 5.11826 5.13149 5.19810 6.18614 7.34437 22.34959 22.48427 22.48692 22.49787 22.57944 41.41538 41.44377 41.47725 41.48886 41.51717 166.53946 191.57374 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 S P O O O O O C C C C C H H H H H H H H H H H -0.010397 1.132335 -0.509316 -0.484963 -0.595998 -0.260860 -0.242026 -0.800101 0.375919 -0.494345 -0.484245 -0.501850 0.303128 0.341208 0.243716 0.283414 0.235570 0.255348 0.232416 0.249523 0.247030 0.239173 0.245321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S P O O O O O C C C C C -0.010397 1.132335 -0.509316 -0.484963 -0.595998 -0.260860 -0.242026 -0.155766 0.375919 0.268354 0.253042 0.229675 0.00000 -7.64575527e-01 1.26240469e-02 -1.13458634e+00 1.53100592e+02 6.44287371e+00 1.05806132e+02 -3.47960224e+00 2.49107004e+00 9.16396402e+01 -10.1097 -5.0512 -0.0018 0.0021 0.0026 10.4411 22.9492 48.6045 51.7469 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 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