Gaussian 09 GINC-KIMIK2024 CBGUSER 000240672 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 374.26339999999976 0 1 AuxInfo=1/0/N:16,15,23,22,25,24,14,18,21,13,11,12,17,20,19,27,26,10,9,8,3,2,5,7,4,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,24.1,26.1/rA:40SO1O1OOO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;;s8s11;s9;s12s13;s11;s13s15;s1s11;s10s17;s2s8;s3s9;s1s10;s19;s20;s22;s23;s4s6s24;s5s7s25;s14;s15;s16;s8;s9;s18;s21;s22;s23;s24;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6283.inp" -scrdir="/scratch/" chk=000240672.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 000240672 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 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 17 18 19 20 21 22 22 23 23 24 24 25 25 17 21 19 20 26 39 27 40 26 27 12 19 31 13 20 32 18 21 12 15 17 14 14 16 28 16 29 30 18 33 22 23 34 24 35 25 36 26 37 27 38 1.7511 1.7741 1.2123 1.211 1.374 0.9977 1.3745 0.9976 1.2079 1.2078 1.4297 1.4101 1.0281 1.4291 1.4111 1.0266 1.4112 1.3101 1.4233 1.4041 1.4487 1.3991 1.4085 1.4048 1.0962 1.392 1.0939 1.0957 1.3687 1.0867 1.5004 1.5007 1.0837 1.3323 1.1001 1.3323 1.1 1.483 1.0966 1.4826 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 17 26 27 12 12 19 13 13 20 18 12 12 15 8 8 11 9 9 14 12 12 13 11 11 16 13 13 15 1 1 11 10 10 17 2 2 8 3 3 9 1 1 10 19 19 24 20 20 25 22 22 26 23 23 27 4 4 6 5 5 7 1 4 5 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 39 40 19 31 31 20 32 32 21 15 17 17 11 14 14 14 16 16 13 28 28 16 29 29 15 30 30 11 18 18 17 33 33 8 22 22 9 23 23 10 34 34 24 35 35 25 36 36 26 37 37 27 38 38 6 24 24 7 25 25 90.1104 112.61 112.5882 126.0229 115.9296 118.0381 125.8468 115.6686 118.4823 112.2135 118.7304 121.9965 119.2731 118.2771 121.541 120.1819 116.6768 122.6378 120.6853 119.6671 119.8196 120.5133 121.5846 119.1445 119.2706 119.1505 120.758 120.0915 119.7827 109.3273 130.8872 115.4639 117.6614 126.8713 124.159 122.8392 112.9925 123.96 123.0184 113.0109 112.8836 121.4039 125.7125 122.9901 113.9783 122.9672 122.9372 114.005 122.9899 120.6458 124.2063 115.1435 120.6712 124.1595 115.1639 120.5389 109.2377 130.2223 120.4681 109.2459 130.2843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 21 21 17 17 39 39 40 40 19 19 31 31 12 12 31 31 20 20 32 32 13 13 32 32 21 21 18 18 15 15 17 17 12 12 17 17 12 12 15 15 8 8 11 11 9 9 16 16 9 9 14 14 11 11 29 29 1 1 11 11 2 2 8 8 3 3 9 9 19 19 35 35 20 20 36 36 22 22 37 37 23 23 38 38 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 17 17 21 21 26 26 27 27 12 12 12 12 19 19 19 19 13 13 13 13 20 20 20 20 18 18 21 21 12 12 12 12 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 11 18 10 34 6 24 7 25 11 14 11 14 2 22 2 22 14 16 14 16 3 23 3 23 17 33 1 34 8 14 8 14 16 29 16 29 1 18 1 18 13 28 13 28 12 28 12 28 15 30 15 30 13 30 13 30 10 33 10 33 24 35 24 35 25 36 25 36 26 37 26 37 27 38 27 38 4 6 4 6 5 7 5 7 -179.699 -0.238 0.0304 179.9582 0.4632 -179.8899 0.7735 -179.6457 179.8365 -0.2122 0.9803 -179.0683 0.8523 -178.0615 179.6868 0.773 179.7573 -0.3446 0.322 -179.7799 0.3159 -178.5198 179.7368 0.9011 -0.3882 178.9876 0.184 -179.7401 179.8703 -0.0817 -0.1412 179.9067 0.0338 -179.7774 -179.9549 0.2338 -100.2351 80.4377 79.7533 -99.5739 -179.898 0.1266 0.0524 -179.923 179.926 -0.0988 0.0257 -179.999 -179.9673 0.0186 -0.0732 179.9127 0.0428 -179.9432 179.8539 -0.1321 0.3982 -178.9107 179.7794 0.4704 106.4351 -70.7226 -74.6347 108.2076 106.3761 -70.7079 -74.7756 108.1404 -177.4672 1.7351 -0.5629 178.6395 -177.3872 1.723 -0.5633 178.5469 175.4694 -4.9289 -3.8019 175.7998 176.5799 -3.8937 -2.6066 176.9198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 240 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 40 40 40 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= 18528 NPrTT= 95871 LenC2= 13763 LenP2D= 41892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.30D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00225 0.00399 0.00944 0.00990 0.01263 0.01306 0.01351 0.01436 0.01517 0.01574 0.01748 0.01762 0.01816 0.01849 0.01884 0.01899 0.01942 0.02002 0.02029 0.02036 0.02065 0.02073 0.02077 0.02097 0.02104 0.02130 0.02157 0.02833 0.02888 0.02964 0.03444 0.04412 0.04605 0.05218 0.05788 0.05851 0.13265 0.14524 0.15024 0.15890 0.15944 0.15992 0.15996 0.16001 0.16004 0.16009 0.16012 0.16037 0.16116 0.19449 0.19643 0.21627 0.21876 0.22026 0.22410 0.23154 0.23198 0.23317 0.23677 0.23877 0.24210 0.24811 0.24921 0.25001 0.25014 0.25044 0.25124 0.25288 0.26114 0.27574 0.28097 0.28307 0.32256 0.32331 0.33658 0.33718 0.33917 0.34036 0.34056 0.34079 0.34222 0.34255 0.34369 0.35209 0.35538 0.36299 0.36980 0.38357 0.40841 0.41864 0.42480 0.42770 0.42851 0.43172 0.43339 0.44165 0.44395 0.44851 0.46232 0.48056 0.48107 0.48830 0.49788 0.50181 0.52053 0.58869 0.59564 0.60704 0.62230 0.85660 0.97832 1.00471 1.00954 RFO step: Lambda=-9.24109931D-09. 1 2 0.00041217 0.00000009 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.44005 3.44795 2.40593 2.39954 2.64938 1.88103 2.65164 1.88100 2.36797 2.36777 2.68134 2.63556 1.93718 2.68238 2.64020 1.93409 2.64512 2.49567 2.71992 2.67971 2.78254 2.66989 2.67805 2.68517 2.06696 2.65586 2.06998 2.06037 2.64035 2.06357 2.82563 2.82780 2.05878 2.57645 2.07337 2.57637 2.07311 2.80657 2.07191 2.80479 2.07114 1.52700 1.91210 1.91044 2.24272 1.99786 2.04139 2.24029 2.01219 2.02981 1.94670 2.05668 2.12560 2.10091 2.06291 2.12514 2.09460 2.03231 2.14951 2.10136 2.10235 2.06188 2.11888 2.14257 2.06577 2.07456 2.06818 2.09510 2.11988 2.11845 1.90066 2.26381 2.04316 2.06689 2.16990 2.16647 2.08653 2.03018 2.16922 2.09660 2.01737 2.00723 2.09384 2.18212 2.22670 1.97978 2.07519 2.19858 1.99869 2.08224 2.09781 2.17133 2.01390 2.10490 2.15588 2.02189 2.14266 1.92317 2.21736 2.14133 1.92306 2.21878 -3.11406 0.00504 -0.00732 3.13233 0.00137 3.14112 0.00166 3.13829 -3.12619 0.05062 0.07049 -3.03588 0.00422 3.14121 3.08956 -0.05664 3.10805 -0.02866 0.01418 -3.12253 -0.04658 3.09301 3.04688 -0.09671 -0.00314 3.05579 0.00733 -3.13221 -3.06997 0.03705 0.07127 -3.10490 -0.02815 3.13918 3.11379 -0.00206 -2.30685 0.86241 0.83438 -2.27955 3.08723 -0.04175 -0.01852 3.13568 3.13577 -0.01885 -0.01056 3.11801 -3.12681 0.00791 0.01985 -3.12861 -0.00003 -3.13465 3.11570 -0.01893 -0.00238 -3.05594 3.11425 0.06069 2.82090 -0.26030 -0.31632 2.88568 2.58607 -0.46224 -0.55362 2.68126 -3.10372 0.01838 -0.02543 3.09667 -3.08730 0.01851 -0.04304 3.06276 3.13098 -0.01255 0.00719 -3.13634 3.13718 -0.00965 0.02874 -3.11809 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00001 0.00003 0.00001 -0.00014 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00006 -0.00004 -0.00001 -0.00011 -0.00014 -0.00003 -0.00007 0.00008 -0.00001 0.00001 -0.00007 -0.00003 0.00006 0.00003 0.00012 0.00008 0.00002 -0.00005 0.00011 -0.00001 -0.00004 -0.00005 -0.00008 0.00002 0.00003 0.00006 0.00007 0.00026 0.00023 0.00021 0.00019 0.00000 -0.00010 0.00003 -0.00008 -0.00008 0.00002 0.00000 0.00011 0.00007 0.00005 -0.00003 -0.00004 0.00002 0.00003 0.00000 0.00002 -0.00007 -0.00001 -0.00004 0.00001 -0.00051 -0.00038 -0.00047 -0.00034 0.00039 0.00034 0.00031 0.00025 0.00007 0.00003 -0.00007 -0.00010 -0.00002 -0.00001 0.00003 0.00004 0.00019 0.00016 0.00022 0.00018 0.00008 0.00004 0.00007 0.00004 3.44020 3.44797 2.40591 2.39958 2.64933 1.88102 2.65161 1.88100 2.36799 2.36777 2.68138 2.63554 1.93718 2.68240 2.64016 1.93410 2.64511 2.49565 2.71990 2.67974 2.78252 2.66989 2.67804 2.68519 2.06696 2.65584 2.06998 2.06037 2.64033 2.06357 2.82568 2.82777 2.05879 2.57644 2.07337 2.57635 2.07312 2.80657 2.07191 2.80481 2.07114 1.52698 1.91212 1.91046 2.24270 1.99784 2.04144 2.24031 2.01215 2.02983 1.94672 2.05665 2.12561 2.10092 2.06289 2.12512 2.09464 2.03230 2.14952 2.10136 2.10233 2.06187 2.11892 2.14257 2.06575 2.07459 2.06819 2.09506 2.11991 2.11839 1.90063 2.26390 2.04318 2.06689 2.16987 2.16646 2.08653 2.03018 2.16924 2.09657 2.01738 2.00724 2.09379 2.18215 2.22669 1.97978 2.07520 2.19863 1.99862 2.08227 2.09782 2.17129 2.01392 2.10491 2.15587 2.02189 2.14267 1.92319 2.21732 2.14135 1.92306 2.21876 -3.11405 0.00507 -0.00731 3.13219 0.00138 3.14110 0.00167 3.13827 -3.12615 0.05068 0.07046 -3.03589 0.00411 3.14107 3.08952 -0.05671 3.10813 -0.02867 0.01420 -3.12260 -0.04661 3.09307 3.04691 -0.09659 -0.00306 3.05581 0.00728 -3.13210 -3.06998 0.03701 0.07122 -3.10498 -0.02814 3.13921 3.11385 -0.00199 -2.30659 0.86264 0.83459 -2.27936 3.08723 -0.04186 -0.01850 3.13560 3.13569 -0.01882 -0.01055 3.11812 -3.12675 0.00797 0.01982 -3.12865 -0.00001 -3.13462 3.11570 -0.01891 -0.00245 -3.05594 3.11420 0.06070 2.82039 -0.26067 -0.31679 2.88534 2.58646 -0.46191 -0.55331 2.68151 -3.10365 0.01842 -0.02550 3.09657 -3.08732 0.01849 -0.04301 3.06280 3.13117 -0.01239 0.00741 -3.13616 3.13726 -0.00961 0.02881 -3.11805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001511 0.000412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.271482e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 17 18 19 20 21 22 22 23 23 24 24 25 25 17 21 19 20 26 39 27 40 26 27 12 19 31 13 20 32 18 21 12 15 17 14 14 16 28 16 29 30 18 33 22 23 34 24 35 25 36 26 37 27 38 1.8204 1.8246 1.2732 1.2698 1.402 0.9954 1.4032 0.9954 1.2531 1.253 1.4189 1.3947 1.0251 1.4195 1.3971 1.0235 1.3997 1.3207 1.4393 1.418 1.4725 1.4128 1.4172 1.4209 1.0938 1.4054 1.0954 1.0903 1.3972 1.092 1.4953 1.4964 1.0895 1.3634 1.0972 1.3634 1.097 1.4852 1.0964 1.4842 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 17 26 27 12 12 19 13 13 20 18 12 12 15 8 8 11 9 9 14 12 12 13 11 11 16 13 13 15 1 1 11 10 10 17 2 2 8 3 3 9 1 1 10 19 19 24 20 20 25 22 22 26 23 23 27 4 4 6 5 5 7 1 4 5 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 39 40 19 31 31 20 32 32 21 15 17 17 11 14 14 14 16 16 13 28 28 16 29 29 15 30 30 11 18 18 17 33 33 8 22 22 9 23 23 10 34 34 24 35 35 25 36 36 26 37 37 27 38 38 6 24 24 7 25 25 87.4907 109.5551 109.4601 128.4982 114.4691 116.9632 128.359 115.2901 116.2993 111.5378 117.8389 121.7879 120.3732 118.1959 121.7615 120.0119 116.4429 123.1577 120.3989 120.4557 118.1372 121.403 122.7605 118.3599 118.8636 118.4981 120.0403 121.4604 121.3783 108.8998 129.7067 117.0642 118.424 124.3261 124.1297 119.5492 116.3206 124.2873 120.1261 115.5865 115.0057 119.9682 125.026 127.5804 113.4329 118.8998 125.9694 114.5163 119.3038 120.1956 124.4078 115.388 120.602 123.5228 115.8459 122.7652 110.1894 127.0454 122.6893 110.1834 127.1266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 21 21 17 17 39 39 40 40 19 19 31 31 12 12 31 31 20 20 32 32 13 13 32 32 21 21 18 18 15 15 17 17 12 12 17 17 12 12 15 15 8 8 11 11 9 9 16 16 9 9 14 14 11 11 29 29 1 1 11 11 2 2 8 8 3 3 9 9 19 19 35 35 20 20 36 36 22 22 37 37 23 23 38 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 17 17 21 21 26 26 27 27 12 12 12 12 19 19 19 19 13 13 13 13 20 20 20 20 18 18 21 21 12 12 12 12 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 11 18 10 34 6 24 7 25 11 14 11 14 2 22 2 22 14 16 14 16 3 23 3 23 17 33 1 34 8 14 8 14 16 29 16 29 1 18 1 18 13 28 13 28 12 28 12 28 15 30 15 30 13 30 13 30 10 33 10 33 24 35 24 35 25 36 25 36 26 37 26 37 27 38 27 38 4 6 4 6 5 7 5 -178.4223 0.2887 -0.4196 179.4694 0.0786 179.9731 0.0949 179.8108 -179.1173 2.9004 4.0391 -173.9433 0.2417 179.9781 177.0185 -3.2452 178.0784 -1.6419 0.8127 -178.9076 -2.669 177.2165 174.5733 -5.5412 -0.1801 175.084 0.42 -179.4625 -175.8961 2.1228 4.0834 -177.8978 -1.6131 179.8619 178.4072 -0.1179 -132.1726 49.4126 47.8063 -130.6084 176.8851 -2.3924 -1.0612 179.6613 179.6667 -1.0798 -0.6049 178.6487 -179.1531 0.4535 1.1373 -179.2561 -0.0017 -179.6024 178.5163 -1.0844 -0.1364 -175.0922 178.4331 3.4773 161.6255 -14.9139 -18.1236 165.337 148.1707 -26.4846 -31.7199 153.6248 -177.83 1.0533 -1.4571 177.4263 -176.8891 1.0603 -2.4662 175.4832 179.3922 -0.7189 0.412 -179.6992 179.747 -0.5529 1.6465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.26339999999976 AuxInfo=1/0/N:16,15,23,22,25,24,14,18,21,13,11,12,17,20,19,27,26,10,9,8,3,2,5,7,4,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,24.1,26.1/rA:40SO1O1OOO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;;s8s11;s9;s12s13;s11;s13s15;s1s11;s10s17;s2s8;s3s9;s1s10;s19;s20;s22;s23;s4s6s24;s5s7s25;s14;s15;s16;s8;s9;s18;s21;s22;s23;s24;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.093477 0.000000 7.457571 6.896104 0.000000 7.730891 5.588883 11.703522 0.000000 12.008783 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1.472458 2.544134 4.323235 3.828796 2.508084 3.815318 0.000000 2.629407 5.394919 7.852163 5.285278 11.275192 6.572291 11.871710 3.118276 6.706044 1.399737 2.597887 3.270455 5.323228 4.624945 3.723345 4.966308 1.397211 0.000000 5.742706 1.273163 7.407496 4.932915 8.695053 4.423892 9.723038 1.394678 5.280291 5.442771 3.791225 2.534192 4.448420 3.033319 4.975016 5.268155 4.265513 4.322248 0.000000 7.702608 6.114792 1.269780 11.370523 4.914897 11.088097 4.434726 6.220390 1.397135 9.053683 5.287499 4.978879 2.535410 3.755165 4.464652 3.065288 6.735940 7.778314 6.673739 0.000000 1.824577 7.253426 8.994640 6.133588 13.113653 7.745456 13.447365 4.906335 8.225118 1.320652 3.971189 4.978107 6.806135 6.317961 4.738067 6.132265 2.520336 2.249590 6.121901 9.148894 0.000000 6.294140 2.394673 8.892048 3.642648 9.956459 2.931271 11.100218 2.455655 6.773892 5.536889 4.877922 3.828189 5.921789 4.512740 6.189688 6.652971 4.966670 4.689967 1.495261 8.167489 6.310687 0.000000 9.152468 6.743239 2.399775 12.352930 3.645684 11.847191 2.939745 7.283422 2.448886 10.418982 6.657359 6.166635 3.822677 4.826508 5.930531 4.541687 8.122635 9.106429 7.511748 1.496407 10.573519 8.980887 0.000000 5.987364 3.659992 9.699073 2.368238 11.155092 2.453221 12.274244 2.972663 7.718253 4.767772 5.108684 4.376422 6.706070 5.349727 6.509866 7.215822 4.798421 4.202313 2.565404 9.093799 5.630679 1.363401 10.024706 0.000000 9.852208 6.498444 3.618578 12.287961 2.368338 11.611892 2.453125 7.416285 2.975436 10.836980 7.173016 6.465582 4.362493 5.073256 6.650766 5.330282 8.633221 9.472030 7.423295 2.548439 11.139598 8.836296 1.363358 9.951060 0.000000 7.137463 4.843053 11.165840 1.401989 12.336021 1.253076 13.555305 4.448876 9.146012 5.684554 6.554969 5.857457 8.172768 6.801621 7.964697 8.696779 6.117305 5.388169 3.902091 10.530374 6.546535 2.470112 11.410334 1.485174 11.272742 0.000000 11.323693 7.645051 4.829031 13.535431 1.403188 12.708069 1.252969 8.779726 4.438804 12.302281 8.648793 7.897377 5.836331 6.495079 8.127328 6.793244 10.108777 10.930823 8.665657 3.895604 12.617749 10.025218 2.474256 11.195818 1.484232 12.462350 0.000000 6.154110 2.110151 4.907465 7.571083 6.356985 7.074898 7.130567 2.686839 2.640898 6.677551 3.450050 2.156394 2.195467 1.093786 3.902288 3.461839 4.697482 5.332629 2.698587 4.034608 7.125019 4.176345 4.813637 5.223127 4.800863 6.597462 6.120544 0.000000 3.027390 6.405324 4.704392 8.875057 9.687634 9.628284 9.575516 4.611904 4.648888 4.728151 2.164804 3.437640 3.420257 3.904054 1.095387 2.159020 2.700323 3.893966 5.923113 5.147627 4.461444 7.041075 6.640352 7.210874 7.464283 8.624631 8.923767 4.997599 0.000000 5.343068 6.321804 2.201422 10.331227 7.562799 10.599975 7.179263 5.359778 2.753998 6.955677 3.467345 3.942606 2.181499 3.448949 2.182530 1.090302 4.689991 5.862870 6.339058 2.784945 6.848184 7.736999 4.265252 8.304172 5.244091 9.784739 6.642974 4.363910 2.503464 0.000000 3.810261 3.239324 7.439920 4.520190 9.998704 4.980888 10.744335 1.025111 5.744593 3.442626 2.546928 2.066178 4.519004 3.352076 3.952664 4.769191 2.413199 2.397842 2.071830 7.032924 4.050397 2.559050 8.175821 2.585856 8.376401 4.020248 9.761196 3.692350 4.647937 5.841444 0.000000 7.468630 4.220806 3.231574 9.855400 4.552433 9.312653 4.933477 4.863820 1.023479 8.424781 4.762067 3.922215 2.074518 2.511410 4.503485 3.377841 6.212226 7.070865 4.982565 2.065574 8.718433 6.445935 2.536257 7.512131 2.622575 8.881756 4.014776 2.289944 5.478617 3.758283 5.813943 0.000000 3.694330 4.990042 7.981463 4.962596 10.891095 6.166808 11.682773 2.955181 6.652841 2.146351 2.963332 3.272097 5.350951 4.531816 4.127397 5.197810 2.205763 1.091993 3.965367 7.785507 3.250079 4.289199 9.025937 3.814069 9.243830 5.004371 10.670507 5.102496 4.458593 6.133660 2.387564 6.916201 0.000000 2.549883 8.262829 9.911212 6.583020 14.178621 8.344531 14.459601 5.931248 9.244984 2.140711 5.016778 6.041165 7.829165 7.375045 5.693379 7.092026 3.587607 3.296190 7.104013 10.127834 1.089462 7.179038 11.568778 6.396546 12.176700 7.154241 13.655732 8.182666 5.302675 7.744636 5.037915 9.759916 4.237151 0.000000 7.317843 2.576078 9.461000 4.022026 9.952256 2.614675 11.202527 3.393148 7.244005 6.610747 5.841387 4.683139 6.557875 5.146590 7.097377 7.429608 6.025848 5.787063 2.178174 8.633563 7.365840 1.097181 9.301619 2.123333 9.043235 2.660465 10.124392 4.608684 7.997530 8.495687 3.615417 6.779140 5.366533 8.205686 0.000000 9.795109 7.744776 2.634899 13.334856 4.036645 12.833420 2.636957 8.227104 3.371344 11.238532 7.456664 7.070495 4.674532 5.766281 6.609992 5.207307 8.906845 9.963031 8.497142 2.192058 11.301702 9.966369 1.097041 11.007860 2.127515 12.397720 2.675609 5.806786 7.216213 4.751508 9.091326 3.547984 9.951630 12.261901 10.282451 0.000000 5.143051 4.129322 9.457834 2.460728 11.418261 3.362701 12.436960 2.793805 7.643556 3.696003 4.527014 4.072480 6.499593 5.239100 5.941981 6.809135 3.981564 3.213498 2.908490 8.977186 4.626431 2.179535 10.027132 1.096406 10.056319 2.191837 11.373952 5.330623 6.528037 7.879028 2.113303 7.577961 2.864569 5.399554 3.129394 10.996824 0.000000 9.506921 5.695914 4.030249 11.454644 2.468637 10.761607 3.366047 6.733315 2.805353 10.249198 6.718663 5.891202 4.046599 4.522848 6.371001 5.158458 8.145048 8.861290 6.650831 2.863116 10.663709 8.028672 2.170345 9.139591 1.095998 10.434621 2.196019 4.135084 7.258874 5.266322 7.712621 2.247785 8.534236 11.725892 8.222278 3.125818 9.270917 0.000000 7.964127 6.788001 12.861053 0.995396 14.242225 2.416096 15.472819 6.123068 10.942819 6.121634 7.936550 7.477955 9.880127 8.557421 9.351052 10.246449 7.202765 6.246748 5.787961 12.309788 6.970907 4.414691 13.259697 3.238836 13.156617 1.972459 14.372355 8.459517 9.859993 11.317643 5.495260 10.747622 5.926258 7.330381 4.610352 14.245430 3.448812 12.308823 0.000000 12.929606 8.478879 6.756086 14.356555 0.995383 13.319109 2.414297 9.954700 6.111729 13.663648 10.157148 9.256349 7.446103 7.877246 9.789375 8.518153 11.584022 12.269050 9.616210 5.774406 14.103998 10.846824 4.418037 12.065712 3.238048 13.214675 1.972399 7.314777 10.642142 8.467693 10.966345 5.506709 11.879998 15.167466 10.790683 4.626610 12.361151 3.456322 15.126832 0.000000 0.2291596 0.0705706 0.0549563 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= 275 276 276 276 276 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 18528 NPrTT= 95871 LenC2= 13787 LenP2D= 42044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.62D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 275 275 276 277 277 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1667.00204164552 -1666.60421073262 0.397830912898 -1667.35883637973 -0.754625647107 -1667.44660197818 -0.087765598458 -1667.58507337244 -0.138471394256 -1667.59899638367 -0.013923011235 -1667.60176803519 -0.002771651512 -1667.60192638520 -0.000158350016 -1667.60195673109 -0.000030345890 -1667.60195477668 0.000001954415 -1667.60195700147 -0.000002224798 -1667.60195607729 0.000000924183 -1667.60195966092 -0.000003583626 -1667.60195981083 -0.000000149914 -1667.60195981568 -0.000000004853 -1667.60195981585 -0.000000000166 -1667.60195981592 -0.000000000070 -1667.60195981590 0.000000000015 -1667.60195982 18 1.662268321003e+03 -8.564432156033e+03 2.909265395183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 939524096 MDV= 939333931 LenX= 939333931 LenY= 939241074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.26406220e-01 3.00879249e-01 4.30583759e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002275046 -0.013211545 -0.043613711 -0.060063723 0.046135041 -0.011182100 -0.012502844 -0.074732004 0.009033758 0.007286545 0.001003390 0.031965408 -0.001981078 0.014263694 0.029578698 0.026090457 0.017412076 -0.065357370 -0.032480579 -0.002896037 -0.064907484 -0.003853710 0.000527525 0.000094839 0.002112837 -0.004141542 0.002006006 0.002462670 0.005608203 0.022366865 -0.008738358 0.002998195 0.003232375 0.013283930 0.006079947 0.000523309 -0.010381676 0.008868321 -0.002022521 -0.008891178 0.008320426 -0.001708488 0.002941531 -0.004311857 0.000088882 -0.014357810 -0.013936241 0.001323560 -0.001929813 0.005743344 0.003025774 0.023171721 -0.004192078 0.014404087 0.057060538 -0.051818532 0.011867781 0.018336663 0.075184708 -0.008952518 0.002624819 -0.000907051 0.001520851 -0.016852611 -0.005561482 -0.024743347 0.011397820 -0.018207346 -0.021574288 0.016727895 0.003244965 0.017661538 -0.009882491 0.017320477 0.014458152 -0.023413533 -0.013742217 0.041349859 0.026188673 -0.002805283 0.041969987 0.001157825 -0.003145929 0.000748176 0.000938393 -0.000310999 0.000092449 0.003120129 0.003767066 -0.000159088 -0.002310351 0.002282484 0.000373984 -0.003051686 -0.003151758 0.000415342 -0.002406883 0.001354661 0.001178333 0.002961502 -0.001852042 -0.000802816 0.003910657 0.003409978 0.003417580 -0.004718788 0.002664891 0.003085370 -0.001713101 -0.000189845 -0.002169292 0.000909411 -0.001867215 -0.001850154 -0.003912525 -0.001729896 -0.003628630 0.003033770 -0.003478491 -0.003111158 0.075184708 0.020267585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1667.63742634552 -1667.63744825212 -0.000021906597 -1667.63744826834 -0.000000016218 -1667.63744832217 -0.000000053829 -1667.63744842883 -0.000000106664 -1667.63744843523 -0.000000006404 -1667.63744843532 -0.000000000086 -1667.63744843532 -0.000000000004 -1667.63744843531 0.000000000012 -1667.63744844 9 1.660880980076e+03 -8.540453142972e+03 2.897836392146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 939524096 MDV= 939333931 LenX= 939333931 LenY= 939241074 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.147668 -18.829059 -18.828115 -18.784088 -18.782967 -18.768324 -18.765774 -14.071211 -14.071088 -14.036420 -10.058963 -10.057680 -10.038535 -10.035768 -9.989109 -9.983045 -9.982720 -9.977712 -9.962783 -9.960298 -9.959233 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0.117368 0.124922 0.127199 0.131963 0.146281 0.146958 0.153533 0.155008 0.162255 0.167841 0.176309 0.184382 0.194510 0.201652 0.209798 0.216996 0.220744 0.228505 0.236432 0.240297 0.242695 0.246584 0.251670 0.253865 0.256472 0.260100 0.267418 0.270323 0.280340 0.283834 0.287858 0.288836 0.295174 0.298097 0.306836 0.313365 0.316376 0.319411 0.323380 0.328719 0.338568 0.344893 0.346615 0.351157 0.352479 0.354433 0.362532 0.366091 0.370725 0.372457 0.379522 0.386071 0.395586 0.399363 0.402480 0.405228 0.407756 0.420207 0.425403 0.436116 0.441126 0.447536 0.449239 0.457751 0.462936 0.465263 0.472815 0.481479 0.487254 0.493704 0.503398 0.514140 0.517925 0.541983 0.549512 0.557245 0.558467 0.561392 0.576591 0.582894 0.585311 0.594082 0.599401 0.603798 0.615887 0.622381 0.628421 0.630727 0.632079 0.659949 0.680380 0.684517 0.700238 0.709687 0.724711 0.729878 0.736645 0.742238 0.749043 0.752899 0.759338 0.763769 0.774452 0.782006 0.787421 0.789557 0.802166 0.824837 0.830996 0.842995 0.848391 0.856803 0.863708 0.874793 0.887459 0.896116 0.915938 0.937579 0.944842 0.956218 0.976590 0.983218 1.006776 1.013979 1.030431 1.035480 1.050636 1.058696 1.104374 1.135617 1.146089 1.161179 1.167185 1.199209 1.211401 1.259600 1.280429 1.296267 1.303827 1.316498 1.334392 1.382911 1.412365 1.429170 1.457329 1.543166 1.545411 1.678487 1.686510 1.690928 1.709781 5.067990 5.094099 5.182765 7.396832 22.250670 22.294204 22.318432 22.421498 22.426317 22.433523 22.484507 22.529314 22.532983 22.563098 22.574929 22.636017 22.668096 22.675221 22.681531 22.706082 22.767036 31.456861 31.470347 31.484659 41.435292 41.435391 41.513638 41.514390 41.528355 41.535442 191.651439 121.095869 29.116111 29.116164 29.117227 29.117236 29.117248 29.117255 22.044025 22.044369 22.046918 15.957586 15.957778 15.957691 15.957502 15.955734 15.956134 15.954727 15.953837 15.954641 15.953444 15.954458 15.953070 15.955377 15.953587 15.954023 15.952294 15.953748 18.392326 17.455284 17.460271 17.469669 2.512122 2.512072 2.432506 2.446176 2.849328 2.849816 1.853444 2.090839 2.138865 1.641271 1.747281 1.699870 1.819226 1.975635 1.693838 1.764409 1.737355 1.753991 1.739891 1.621289 1.777268 1.811044 1.603007 1.650009 1.540307 1.587176 1.520393 1.300278 1.342432 1.511750 1.721858 1.794463 1.639944 1.761967 2.025438 2.032119 1.828946 1.355128 1.526318 1.498435 1.460148 1.452741 1.396722 1.360713 1.544931 1.775893 1.891325 2.057771 1.708171 1.628600 2.118055 2.201142 1.656331 1.546194 1.527905 1.975418 2.240316 1.710617 1.747400 1.713091 1.769811 1.535252 2.384279 2.411288 1.978620 2.415841 1.841970 2.122639 1.614194 1.844739 1.847472 1.730863 1.671371 1.853112 2.187434 1.902038 2.080993 1.871871 1.931646 1.997504 1.644415 1.693521 2.127602 1.484862 1.613512 1.718315 1.607169 1.513365 1.419064 1.677525 1.749085 1.925661 2.303122 2.069725 1.619460 1.417545 1.726581 1.782561 1.829628 1.838913 1.960274 1.803660 1.905597 1.406716 2.170017 1.533933 1.440739 1.561684 1.484948 1.358572 1.427267 1.425479 1.548465 1.459372 1.760889 1.344431 1.967893 1.470872 1.530945 1.561011 1.354765 1.135920 1.759852 1.455285 1.746152 1.543514 1.865415 1.780207 1.782982 1.657464 1.601635 1.677839 1.893715 1.910223 1.642683 1.824604 1.925854 1.963358 1.631054 2.212507 2.107323 1.750470 1.843316 1.987300 1.632954 2.250679 1.672384 2.390929 1.929001 2.284124 2.638637 2.796214 2.437893 2.467490 2.371708 2.074619 2.471632 2.040169 2.434571 2.175635 2.319643 2.697747 2.807951 2.520245 2.474687 2.801191 2.755557 2.075628 2.290985 2.465629 2.287410 2.533293 2.628665 2.840725 2.400582 2.286888 2.380249 2.573057 2.548865 2.428317 2.350203 2.292833 2.352787 2.409545 2.584502 2.726051 2.664111 2.587650 2.760637 2.564823 2.655733 2.595390 2.459112 2.668546 2.597897 2.710456 2.679620 2.745580 2.649773 2.652178 2.724597 2.796118 2.825398 2.855163 2.901803 2.600746 2.874289 2.901089 2.815742 2.744111 2.752080 2.862952 2.835251 2.729596 2.809865 2.842494 2.825628 2.786213 2.919240 2.921576 2.897581 3.080592 3.021809 3.091545 2.865399 2.904962 2.767944 2.889331 2.753349 2.813675 2.990650 2.978469 3.248086 3.708242 3.673967 3.568507 4.858733 4.852020 5.057289 5.135248 5.136006 5.057651 13.845585 13.883684 13.874414 29.769948 57.409724 57.409455 57.410381 57.403742 57.404715 57.401817 57.405824 57.384284 57.385449 57.404825 57.407134 57.404336 57.393235 57.393816 57.393332 57.398988 57.382919 80.070464 80.072018 80.072526 105.854866 105.854749 105.842533 105.842570 105.844920 105.843866 495.261603 1.660880980076D+03 PT12680.600S 2018-01-22T10:53:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.317349 -0.197002 -0.187901 -0.425756 -0.426767 -0.205816 -0.205936 -0.473664 -0.477801 0.015189 0.246696 0.338837 0.548684 -0.606527 -0.336534 -0.379712 -0.374727 -0.287340 0.153079 0.152146 -0.460731 -0.284476 -0.281891 -0.263560 -0.266232 0.179311 0.179099 0.305370 0.256975 0.311781 0.356334 0.330776 0.290307 0.278254 0.279043 0.279338 0.276704 0.278414 0.384653 0.384036 0.00000 -18.76832 -18.76577 -14.07121 -14.07109 -14.03642 -10.05896 -10.05768 -10.03853 -10.03577 -9.98911 -9.98305 -9.98272 -9.97771 -9.96278 -9.96030 -9.95923 -9.95834 -9.95784 -9.95421 -9.93473 -9.92902 -9.92304 -7.74899 -5.77038 -5.76617 -5.76121 -1.03355 -1.03227 -0.98018 -0.97800 -0.95420 -0.95301 -0.91505 -0.89650 -0.89038 -0.80707 -0.77133 -0.76649 -0.75773 -0.72255 -0.70892 -0.69517 -0.65926 -0.65593 -0.61558 -0.61231 -0.58057 -0.56322 -0.55631 -0.55275 -0.54266 -0.53166 -0.52119 -0.49825 -0.48947 -0.48000 -0.46202 -0.45791 -0.44797 -0.43448 -0.43053 -0.42587 -0.42503 -0.42138 -0.41665 -0.41549 -0.40977 -0.40594 -0.40280 -0.38859 -0.38233 -0.38130 -0.37819 -0.37692 -0.36320 -0.36220 -0.35431 -0.35298 -0.35141 -0.34183 -0.31865 -0.29746 -0.29510 -0.29090 -0.27945 -0.27914 -0.27570 -0.25683 -0.25415 -0.25314 -0.24972 -0.23483 -0.23250 -0.23119 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0.75934 0.76377 0.77445 0.78201 0.78742 0.78956 0.80217 0.82484 0.83100 0.84299 0.84839 0.85680 0.86371 0.87479 0.88746 0.89612 0.91594 0.93758 0.94484 0.95622 0.97659 0.98322 1.00678 1.01398 1.03043 1.03548 1.05064 1.05870 1.10437 1.13562 1.14609 1.16118 1.16719 1.19921 1.21140 1.25960 1.28043 1.29627 1.30383 1.31650 1.33439 1.38291 1.41237 1.42917 1.45733 1.54317 1.54541 1.67849 1.68651 1.69093 1.70978 5.06799 5.09410 5.18277 7.39683 22.25067 22.29420 22.31843 22.42150 22.42632 22.43352 22.48451 22.52931 22.53298 22.56310 22.57493 22.63602 22.66810 22.67522 22.68153 22.70608 22.76704 31.45686 31.47035 31.48466 41.43529 41.43539 41.51364 41.51439 41.52835 41.53544 191.65144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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0.58347 0.87661 0.86726 0.81319 0.18979 0.18174 0.16121 1.17447 0.81392 0.76347 0.57647 0.89635 0.95177 0.73395 0.00271 0.14909 0.18140 1.17447 0.81394 0.76407 0.57198 0.91886 0.87497 0.78699 0.13896 0.04915 0.15638 1.17440 0.81402 0.76062 0.52986 0.89964 0.92199 0.78649 0.02142 0.12795 0.22457 1.17441 0.81408 0.76108 0.51734 0.88640 0.88860 0.83302 0.13436 0.07045 0.19166 1.17465 0.81398 0.80819 0.22694 0.84811 0.85465 0.73823 0.12147 0.08661 0.15610 1.17465 0.81400 0.80902 0.22355 0.89980 0.78727 0.75297 0.11557 0.11193 0.13351 0.50138 0.18939 0.51342 0.23414 0.50391 0.18043 0.48950 0.16431 0.49377 0.17314 0.51093 0.18528 0.50520 0.21982 0.50219 0.21517 0.50246 0.21285 0.51016 0.23592 0.50917 0.23250 0.47163 0.14105 0.47168 0.14149 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.267779 -0.258212 -0.241129 -0.421003 -0.424031 -0.228464 -0.228801 -0.465804 -0.463672 0.028050 0.285163 0.374727 0.566524 -0.623123 -0.341726 -0.397864 -0.330363 -0.347340 0.191965 0.190372 -0.445223 -0.243602 -0.249780 -0.260959 -0.271388 0.171082 0.177710 0.309226 0.252434 0.315657 0.346197 0.333091 0.303794 0.274980 0.282642 0.284689 0.253918 0.258332 0.387322 0.386828 0.00000 1.10757472e+00 -7.33458437e-02 2.19351576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8152 -0.1864 0.5575 2.8759 -161.3664 -170.7252 -166.5361 -25.4808 -9.7492 5.6522 4.8428 -4.5160 -0.3269 -25.4808 -9.7492 5.6522 210.2931 -6.4436 25.6320 -45.6532 170.9892 73.3308 -16.7838 38.8241 12.5642 29.5973 -16734.9358 -5481.7188 -439.7420 -461.5604 -1052.1513 -566.5079 -72.4769 -398.5652 -138.7198 -3303.7142 -3016.0801 -993.6213 315.3105 -175.6003 139.9331 0 -1667.6374484 5.012E-9 1.032E-5 3.6005333,-3.357505,-0.2430283,-18.9443507,-7.2482862,4.2022536 C01 [X(C17H13N3O6S1)] 1.1075747 -0.0733458 0.2193516 @ 0.000007690 -0.000025760 -0.000023282 0.000009910 -0.000011451 0.000003452 -0.000005362 -0.000025030 -0.000006324 -0.000010365 0.000010926 -0.000007803 -0.000001416 -0.000010076 -0.000003739 -0.000006142 0.000015506 -0.000004967 -0.000000600 -0.000006400 -0.000001097 0.000008590 0.000015746 -0.000003578 -0.000017754 -0.000005850 -0.000003368 -0.000000975 -0.000004394 -0.000001097 0.000017023 0.000002951 -0.000003148 -0.000011158 -0.000014863 0.000003727 0.000005225 0.000004675 -0.000004802 -0.000004468 0.000004538 -0.000005640 -0.000018221 -0.000005116 -0.000002959 0.000012410 -0.000011336 0.000001964 -0.000015115 0.000039285 0.000029640 0.000008897 -0.000007791 -0.000010399 -0.000028473 0.000003538 -0.000007204 0.000007772 0.000025720 0.000015229 0.000006451 0.000015550 0.000003796 0.000020204 -0.000003908 0.000004040 0.000005592 0.000012900 0.000008327 -0.000009694 0.000007892 -0.000004837 0.000006177 -0.000014252 -0.000006257 0.000020103 -0.000018574 0.000010527 -0.000009798 0.000012433 0.000011930 0.000002383 0.000001115 0.000003249 0.000004078 0.000000274 0.000000479 0.000000303 0.000002450 0.000000432 -0.000002634 -0.000002994 -0.000000468 0.000001515 0.000001503 0.000002499 0.000000113 0.000000988 0.000000839 -0.000000505 -0.000002036 -0.000003707 -0.000003013 0.000002373 0.000000371 0.000000347 -0.000007084 -0.000001624 -0.000001368 0.000001529 0.000001357 0.000001669 -0.000002207 0.000001668 -0.000001345 -0.000000145 -0.000000869 0.000001951 -0.000002626 0.000003646 374.26339999999976 AuxInfo=1/0/N:16,15,23,22,25,24,14,18,21,13,11,12,17,20,19,27,26,10,9,8,3,2,5,7,4,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,24.1,26.1/rA:40SO1O1OOO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;;s8s11;s9;s12s13;s11;s13s15;s1s11;s10s17;s2s8;s3s9;s1s10;s19;s20;s22;s23;s4s6s24;s5s7s25;s14;s15;s16;s8;s9;s18;s21;s22;s23;s24;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000240672 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H13N3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.26339999999976 0 1 AuxInfo=1/0/N:16,15,23,22,25,24,14,18,21,13,11,12,17,20,19,27,26,10,9,8,3,2,5,7,4,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,24.1,26.1/rA:40SO1O1OOO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;;s8s11;s9;s12s13;s11;s13s15;s1s11;s10s17;s2s8;s3s9;s1s10;s19;s20;s22;s23;s4s6s24;s5s7s25;s14;s15;s16;s8;s9;s18;s21;s22;s23;s24;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7457.inp" -scrdir="/scratch/" chk=000240672-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 000240672 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 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000065 0.000020 0.043676 0.010319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.349220e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2314.0983853768 304 712 304 100 100 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.26339999999976 AuxInfo=1/0/N:16,15,23,22,25,24,14,18,21,13,11,12,17,20,19,27,26,10,9,8,3,2,5,7,4,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,24.1,26.1/rA:40SO1O1OOO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;;s8s11;s9;s12s13;s11;s13s15;s1s11;s10s17;s2s8;s3s9;s1s10;s19;s20;s22;s23;s4s6s24;s5s7s25;s14;s15;s16;s8;s9;s18;s21;s22;s23;s24;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.697975 0.000000 7.468429 7.016846 0.000000 7.059533 5.998882 11.896583 0.000000 11.954310 7.586265 5.953418 13.453123 0.000000 8.241175 5.125212 11.820796 2.331807 12.489733 0.000000 12.058044 8.723631 5.157659 14.627651 2.331944 13.803092 0.000000 4.409519 2.357667 6.746739 5.172285 8.991352 5.245429 9.780301 0.000000 6.885754 4.732079 2.358629 10.012798 5.166185 9.693325 5.228929 4.884520 0.000000 2.666521 6.602511 9.035385 5.249886 12.669649 6.920935 13.220337 4.323019 8.026919 0.000000 2.876342 4.412856 5.364317 6.946706 9.170953 7.511854 9.494277 2.452514 4.268870 3.809077 0.000000 4.070409 2.992803 5.393905 6.508663 8.274552 6.661576 8.833156 1.418905 3.720447 4.590973 1.439321 0.000000 5.497448 4.225117 2.994458 8.922664 6.478630 8.847450 6.645739 3.764872 1.419456 6.624142 2.851286 2.456471 0.000000 5.238696 2.873214 4.385308 7.617778 6.899675 7.442097 7.432563 2.473844 2.411383 5.968684 2.470232 1.412846 1.417165 0.000000 3.346766 5.362944 4.269378 8.360692 8.821543 8.897711 8.853036 3.734692 3.754658 4.799027 1.418040 2.447190 2.428975 2.808745 0.000000 4.699062 5.321015 2.910310 9.262389 7.569138 9.510865 7.473443 4.269716 2.498045 6.136168 2.478490 2.852354 1.420933 2.462790 1.405420 0.000000 1.820398 5.190613 6.725321 6.227255 10.594106 7.211127 10.964583 2.886771 5.740895 2.385610 1.472458 2.544133 4.323235 3.828795 2.508083 3.815318 0.000000 2.629406 5.394919 7.852163 5.285278 11.275192 6.572292 11.871709 3.118276 6.706044 1.399737 2.597887 3.270455 5.323227 4.624944 3.723345 4.966308 1.397211 0.000000 5.742705 1.273164 7.407497 4.932914 8.695053 4.423893 9.723038 1.394677 5.280291 5.442770 3.791225 2.534192 4.448420 3.033319 4.975015 5.268155 4.265512 4.322247 0.000000 7.702608 6.114791 1.269780 11.370523 4.914898 11.088098 4.434726 6.220390 1.397136 9.053683 5.287498 4.978879 2.535410 3.755165 4.464652 3.065288 6.735939 7.778314 6.673739 0.000000 1.824576 7.253425 8.994640 6.133588 13.113654 7.745457 13.447364 4.906335 8.225117 1.320652 3.971189 4.978107 6.806134 6.317961 4.738067 6.132266 2.520336 2.249590 6.121901 9.148893 0.000000 6.294141 2.394673 8.892048 3.642648 9.956458 2.931271 11.100218 2.455656 6.773892 5.536890 4.877922 3.828189 5.921788 4.512740 6.189688 6.652971 4.966669 4.689967 1.495261 8.167489 6.310688 0.000000 9.152468 6.743239 2.399774 12.352929 3.645684 11.847192 2.939745 7.283422 2.448886 10.418981 6.657358 6.166635 3.822677 4.826508 5.930531 4.541686 8.122635 9.106428 7.511748 1.496406 10.573518 8.980887 0.000000 5.987364 3.659991 9.699073 2.368238 11.155092 2.453222 12.274243 2.972663 7.718253 4.767772 5.108684 4.376421 6.706069 5.349727 6.509865 7.215821 4.798420 4.202313 2.565403 9.093799 5.630679 1.363401 10.024705 0.000000 9.852208 6.498444 3.618577 12.287961 2.368339 11.611892 2.453125 7.416285 2.975435 10.836979 7.173016 6.465582 4.362493 5.073256 6.650766 5.330281 8.633220 9.472030 7.423295 2.548438 11.139597 8.836295 1.363358 9.951059 0.000000 7.137463 4.843053 11.165841 1.401989 12.336022 1.253077 13.555305 4.448876 9.146012 5.684554 6.554968 5.857456 8.172768 6.801621 7.964696 8.696779 6.117305 5.388168 3.902091 10.530374 6.546534 2.470113 11.410334 1.485175 11.272742 0.000000 11.323693 7.645051 4.829030 13.535430 1.403189 12.708069 1.252969 8.779725 4.438804 12.302280 8.648793 7.897376 5.836331 6.495079 8.127327 6.793244 10.108776 10.930822 8.665657 3.895604 12.617748 10.025217 2.474256 11.195817 1.484232 12.462350 0.000000 6.154110 2.110151 4.907466 7.571083 6.356985 7.074899 7.130567 2.686838 2.640897 6.677551 3.450049 2.156394 2.195466 1.093787 3.902287 3.461839 4.697481 5.332628 2.698587 4.034608 7.125019 4.176345 4.813637 5.223127 4.800863 6.597462 6.120544 0.000000 3.027391 6.405323 4.704392 8.875057 9.687634 9.628284 9.575515 4.611905 4.648887 4.728151 2.164804 3.437640 3.420257 3.904053 1.095388 2.159020 2.700323 3.893966 5.923113 5.147626 4.461444 7.041076 6.640351 7.210874 7.464282 8.624632 8.923766 4.997599 0.000000 5.343068 6.321803 2.201422 10.331226 7.562799 10.599976 7.179262 5.359778 2.753998 6.955677 3.467345 3.942607 2.181500 3.448948 2.182530 1.090302 4.689991 5.862870 6.339058 2.784945 6.848184 7.736999 4.265251 8.304172 5.244091 9.784739 6.642973 4.363910 2.503463 0.000000 3.810260 3.239324 7.439921 4.520190 9.998704 4.980889 10.744335 1.025112 5.744593 3.442626 2.546929 2.066178 4.519004 3.352076 3.952664 4.769191 2.413199 2.397842 2.071830 7.032924 4.050397 2.559051 8.175821 2.585855 8.376401 4.020247 9.761196 3.692350 4.647937 5.841444 0.000000 7.468630 4.220806 3.231574 9.855400 4.552433 9.312654 4.933476 4.863820 1.023478 8.424781 4.762067 3.922216 2.074519 2.511411 4.503485 3.377841 6.212226 7.070865 4.982565 2.065574 8.718433 6.445935 2.536256 7.512130 2.622575 8.881757 4.014775 2.289944 5.478617 3.758283 5.813944 0.000000 3.694330 4.990042 7.981464 4.962595 10.891095 6.166808 11.682773 2.955182 6.652842 2.146351 2.963333 3.272097 5.350951 4.531816 4.127398 5.197811 2.205764 1.091994 3.965366 7.785507 3.250079 4.289199 9.025937 3.814069 9.243830 5.004370 10.670507 5.102496 4.458594 6.133660 2.387565 6.916202 0.000000 2.549883 8.262829 9.911212 6.583020 14.178621 8.344532 14.459601 5.931249 9.244985 2.140711 5.016779 6.041165 7.829165 7.375045 5.693379 7.092027 3.587608 3.296191 7.104012 10.127834 1.089462 7.179038 11.568778 6.396546 12.176700 7.154241 13.655732 8.182666 5.302676 7.744636 5.037915 9.759916 4.237151 0.000000 7.317842 2.576078 9.461000 4.022026 9.952256 2.614675 11.202527 3.393147 7.244005 6.610747 5.841386 4.683139 6.557874 5.146590 7.097376 7.429608 6.025847 5.787062 2.178174 8.633563 7.365840 1.097180 9.301618 2.123332 9.043234 2.660465 10.124391 4.608684 7.997530 8.495687 3.615416 6.779140 5.366532 8.205686 0.000000 9.795109 7.744776 2.634899 13.334856 4.036646 12.833420 2.636956 8.227104 3.371345 11.238532 7.456664 7.070496 4.674533 5.766281 6.609992 5.207307 8.906845 9.963031 8.497143 2.192059 11.301703 9.966369 1.097042 11.007860 2.127515 12.397720 2.675609 5.806787 7.216213 4.751508 9.091327 3.547984 9.951631 12.261901 10.282451 0.000000 5.143051 4.129322 9.457834 2.460728 11.418261 3.362702 12.436959 2.793806 7.643556 3.696004 4.527014 4.072479 6.499592 5.239100 5.941981 6.809135 3.981564 3.213499 2.908490 8.977186 4.626431 2.179535 10.027131 1.096406 10.056319 2.191837 11.373952 5.330623 6.528037 7.879028 2.113303 7.577961 2.864568 5.399555 3.129393 10.996824 0.000000 9.506921 5.695913 4.030249 11.454644 2.468637 10.761607 3.366047 6.733315 2.805354 10.249198 6.718663 5.891202 4.046599 4.522848 6.371001 5.158458 8.145048 8.861289 6.650832 2.863116 10.663709 8.028672 2.170346 9.139590 1.095998 10.434621 2.196019 4.135084 7.258874 5.266322 7.712622 2.247785 8.534236 11.725892 8.222278 3.125818 9.270917 0.000000 7.964126 6.788002 12.861053 0.995397 14.242225 2.416096 15.472819 6.123069 10.942818 6.121634 7.936550 7.477954 9.880127 8.557421 9.351052 10.246449 7.202765 6.246749 5.787961 12.309788 6.970907 4.414691 13.259697 3.238837 13.156617 1.972459 14.372355 8.459517 9.859993 11.317643 5.495260 10.747622 5.926257 7.330381 4.610352 14.245431 3.448812 12.308823 0.000000 12.929606 8.478879 6.756086 14.356555 0.995383 13.319109 2.414297 9.954699 6.111729 13.663647 10.157148 9.256349 7.446102 7.877246 9.789374 8.518152 11.584021 12.269049 9.616210 5.774406 14.103997 10.846824 4.418038 12.065711 3.238048 13.214675 1.972399 7.314777 10.642141 8.467692 10.966345 5.506708 11.879998 15.167466 10.790683 4.626610 12.361150 3.456321 15.126831 0.000000 C17H13N3O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.26339999999976 AuxInfo=1/0/N:16,15,23,22,25,24,14,18,21,13,11,12,17,20,19,27,26,10,9,8,3,2,5,7,4,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,24.1,26.1/rA:40SO1O1OOO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;;s8s11;s9;s12s13;s11;s13s15;s1s11;s10s17;s2s8;s3s9;s1s10;s19;s20;s22;s23;s4s6s24;s5s7s25;s14;s15;s16;s8;s9;s18;s21;s22;s23;s24;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2291596 0.0705706 0.0549563 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= 18528 NPrTT= 95871 LenC2= 13787 LenP2D= 42044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.62D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 276 276 277 277 277 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1667.03714464183 -1667.13099051363 -0.093845871801 -1667.20793915458 -0.076948640946 -1664.30969816580 2.898240988779 -1664.81058502972 -0.500886863923 -1667.40127511972 -2.590690089995 -1667.40965811187 -0.008382992148 -1667.57905726186 -0.169399149992 -1667.63230281602 -0.053245554163 -1667.63648830276 -0.004185486738 -1667.63727450097 -0.000786198209 -1667.63734499656 -0.000070495595 -1667.63735599327 -0.000010996710 -1667.63745375678 -0.000097763502 -1667.63744797124 0.000005785531 -1667.63745717752 -0.000009206279 -1667.63746113075 -0.000003953225 -1667.63746179878 -0.000000668029 -1667.63746181932 -0.000000020541 -1667.63746182003 -0.000000000715 -1667.63746182027 -0.000000000239 -1667.63746182022 0.000000000053 -1667.63746182 22 1.660880942626e+03 -8.540453294154e+03 2.897836504331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300022 IEndB= 300022 NGot= 939524096 MDV= 939333435 LenX= 939333435 LenY= 939240578 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 1.36D+03 2.01D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 4.22D+02 3.09D+00. 120 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.29D+00 1.01D-01. 120 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.68D-03 3.57D-03. 112 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 4.45D-07 4.54D-05. 27 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 4.58D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 7.50D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-15 Solved reduced A of dimension 622 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 476.473 -21.889 296.858 18.098 12.148 121.103 830.467 -41.270 641.738 74.974 46.473 234.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5060.200S 2018-01-22T11:15:03.000+01:00 -88.14767 -18.82906 -18.82812 -18.78409 -18.78297 -18.76832 -18.76577 -14.07121 -14.07109 -14.03642 -10.05896 -10.05768 -10.03854 -10.03577 -9.98911 -9.98305 -9.98272 -9.97772 -9.96279 -9.96029 -9.95923 -9.95834 -9.95783 -9.95421 -9.93473 -9.92902 -9.92304 -7.74899 -5.77038 -5.76616 -5.76120 -1.03355 -1.03227 -0.98018 -0.97800 -0.95420 -0.95301 -0.91505 -0.89650 -0.89038 -0.80707 -0.77133 -0.76649 -0.75773 -0.72255 -0.70892 -0.69518 -0.65926 -0.65593 -0.61558 -0.61231 -0.58057 -0.56322 -0.55631 -0.55275 -0.54266 -0.53166 -0.52119 -0.49825 -0.48947 -0.48000 -0.46202 -0.45791 -0.44797 -0.43448 -0.43053 -0.42587 -0.42503 -0.42138 -0.41665 -0.41549 -0.40977 -0.40594 -0.40280 -0.38859 -0.38233 -0.38130 -0.37819 -0.37692 -0.36320 -0.36220 -0.35431 -0.35298 -0.35141 -0.34183 -0.31865 -0.29746 -0.29510 -0.29090 -0.27945 -0.27913 -0.27570 -0.25683 -0.25415 -0.25313 -0.24972 -0.23483 -0.23251 -0.23119 -0.21283 -0.13844 -0.13452 -0.09881 -0.06807 -0.06357 -0.04006 -0.03109 -0.02703 -0.01569 0.01075 0.01992 0.02598 0.02661 0.02923 0.03400 0.04615 0.08109 0.08745 0.09000 0.09841 0.10517 0.11229 0.11737 0.12492 0.12720 0.13196 0.14627 0.14696 0.15353 0.15500 0.16226 0.16784 0.17630 0.18437 0.19450 0.20166 0.20979 0.21700 0.22074 0.22851 0.23644 0.24031 0.24271 0.24658 0.25166 0.25384 0.25647 0.26010 0.26741 0.27034 0.28035 0.28384 0.28787 0.28884 0.29519 0.29810 0.30684 0.31338 0.31637 0.31941 0.32339 0.32871 0.33856 0.34488 0.34663 0.35117 0.35247 0.35444 0.36253 0.36607 0.37073 0.37247 0.37950 0.38608 0.39559 0.39936 0.40249 0.40522 0.40777 0.42021 0.42540 0.43612 0.44113 0.44754 0.44924 0.45776 0.46293 0.46524 0.47282 0.48147 0.48726 0.49370 0.50339 0.51414 0.51793 0.54198 0.54951 0.55725 0.55846 0.56139 0.57659 0.58289 0.58531 0.59405 0.59939 0.60379 0.61591 0.62236 0.62842 0.63072 0.63209 0.65993 0.68038 0.68450 0.70024 0.70969 0.72471 0.72988 0.73663 0.74224 0.74904 0.75290 0.75933 0.76376 0.77446 0.78199 0.78742 0.78956 0.80217 0.82485 0.83099 0.84300 0.84840 0.85680 0.86371 0.87480 0.88747 0.89612 0.91594 0.93758 0.94483 0.95622 0.97658 0.98322 1.00678 1.01399 1.03045 1.03547 1.05065 1.05871 1.10438 1.13561 1.14610 1.16119 1.16715 1.19919 1.21140 1.25959 1.28043 1.29625 1.30382 1.31649 1.33438 1.38292 1.41236 1.42916 1.45733 1.54318 1.54542 1.67848 1.68651 1.69092 1.70979 5.06798 5.09410 5.18277 7.39683 22.25067 22.29421 22.31843 22.42150 22.42632 22.43353 22.48450 22.52932 22.53298 22.56310 22.57493 22.63601 22.66810 22.67522 22.68153 22.70608 22.76703 31.45686 31.47035 31.48466 41.43529 41.43539 41.51364 41.51439 41.52835 41.53544 191.65144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.267718 -0.258164 -0.241138 -0.421023 -0.424039 -0.228478 -0.228811 -0.465695 -0.463646 0.028045 0.285139 0.374567 0.566492 -0.623007 -0.341666 -0.397836 -0.330301 -0.347361 0.191834 0.190412 -0.445144 -0.243634 -0.249802 -0.260956 -0.271378 0.171109 0.177731 0.309182 0.252413 0.315617 0.346211 0.333087 0.303790 0.274976 0.282665 0.284684 0.253924 0.258333 0.387318 0.386830 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O O O N N N C C C C C C C C C C C C C C C C C 0.267718 -0.258164 -0.241138 -0.033705 -0.037209 -0.228478 -0.228811 -0.119484 -0.130559 0.028045 0.285139 0.374567 0.566492 -0.313825 -0.089253 -0.082219 -0.330301 -0.043571 0.191834 0.190412 -0.170168 0.039031 0.034882 -0.007032 -0.013045 0.171109 0.177731 0.00000 1.11811342e+00 -2.88889375e-02 1.70828633e-01 4.76473451e+02 -2.18886730e+01 2.96857796e+02 1.80979392e+01 1.21483275e+01 1.21102614e+02 -3.1983 0.0009 0.0011 0.0015 1.7069 3.7050 13.8292 17.3209 27.5854 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 13.7796 17.3135 27.5831 32.2378 37.0742 40.2569 50.8909 58.2105 82.0777 86.3000 97.4359 112.0462 136.9465 146.5168 154.7296 158.5151 171.5099 185.3786 194.4786 221.4115 252.3034 278.0422 295.4691 329.9611 370.1391 380.7020 388.8993 440.8505 452.2330 474.8802 482.6889 529.9941 539.9983 553.7405 571.4729 582.5552 584.6685 595.2427 607.2392 619.3389 621.9865 645.4255 647.7324 657.9685 673.5879 679.0548 696.3292 719.2941 728.2216 734.4358 752.3552 763.4548 799.4497 823.2274 854.0134 861.6128 882.3892 891.3817 903.7534 923.0933 927.0437 930.1919 932.8661 961.0833 985.2610 997.0380 1004.9096 1010.2678 1055.7875 1056.8665 1103.8684 1129.4031 1183.4358 1200.9348 1220.6544 1224.0670 1228.3224 1230.0813 1247.1470 1251.5966 1263.4895 1270.6963 1289.3604 1314.3825 1328.9016 1332.5508 1361.4312 1406.4721 1428.7050 1463.9420 1483.9402 1513.2286 1532.8068 1570.8231 1580.5268 1590.0075 1622.4792 1637.6135 1639.5643 1651.7511 1655.4021 3138.8463 3144.4744 3145.5409 3149.8137 3151.2401 3152.3743 3181.6710 3203.6452 3227.4047 3476.4169 3521.0465 3524.7082 3525.2242 7.3465 8.3752 8.6279 9.6585 9.2224 9.9469 8.6084 9.3612 7.3172 6.5791 6.1871 6.6557 3.2803 4.7872 3.3747 4.2695 7.7643 7.7595 6.6094 6.3705 7.0772 4.8516 7.1939 8.2158 6.8924 7.4388 5.5569 4.7565 6.7128 3.8253 5.9759 4.3100 3.7627 2.9790 2.3596 3.0477 3.7745 4.8681 4.4241 4.8940 2.6829 1.7025 1.8722 6.6565 3.1402 1.9133 1.4618 6.4813 8.4517 7.3514 2.8951 1.3440 5.4389 6.1003 1.3394 1.4185 2.8047 2.1787 3.8434 6.7778 1.6456 4.3410 5.6774 4.5103 1.3283 1.1233 1.1323 2.9010 2.1768 2.1672 2.6736 1.8467 2.2166 1.6494 1.7514 1.5415 1.4432 1.7341 2.2195 1.7364 1.3682 1.3827 1.8500 2.3489 2.1081 2.0863 6.0699 4.0866 8.7119 2.9876 3.3752 2.6270 3.1952 7.5276 6.5528 3.2142 6.0013 8.7705 8.6943 6.1559 5.7570 1.0967 1.0977 1.0912 1.0879 1.0868 1.0930 1.0948 1.0950 1.0965 1.0762 1.0765 1.0642 1.0643 0.0008 0.0015 0.0039 0.0059 0.0075 0.0095 0.0131 0.0187 0.0290 0.0289 0.0346 0.0492 0.0362 0.0605 0.0476 0.0632 0.1346 0.1571 0.1473 0.1840 0.2654 0.2210 0.3700 0.5270 0.5564 0.6352 0.4952 0.5447 0.8089 0.5083 0.8203 0.7133 0.6465 0.5382 0.4540 0.6094 0.7602 1.0162 0.9612 1.1060 0.6115 0.4179 0.4628 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