Gaussian 09 GINC-KIMIK2024 CBGUSER 000239628 EM64L-G09RevD.01 4-Feb-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 376.10349999999977 0 1 AuxInfo=1/0/N:15,16,17,20,21,22,23,18,19,24,10,11,12,13,14,1,9,7,8,4,5,6,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,23.1,24.1/rA:39BrO1O1NNNN2NN2C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4;s5s7s10;s2s6s10;s4s7s8;s3s5s6;s4;s5;s6;s9;s18;s19;s19;s20;s21;s1s22s23;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2267.inp" -scrdir="/scratch/" chk=000239628.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 000239628 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 79 16 16 14 14 14 14 14 14 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 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 3 0 0 2 2 2 2 2 2 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 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 (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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 12 14 10 13 15 11 14 16 12 14 17 11 13 9 13 34 18 11 12 25 26 27 28 29 30 31 32 33 19 35 20 21 22 36 23 37 24 38 24 39 1.9102 1.2159 1.2161 1.4076 1.3879 1.4639 1.3919 1.4316 1.483 1.4396 1.4267 1.4896 1.3851 1.3937 1.3806 1.4272 1.039 1.305 1.4256 1.4427 1.1073 1.1127 1.1065 1.1046 1.1072 1.1046 1.1066 1.1038 1.1037 1.4779 1.101 1.4066 1.4046 1.3963 1.0899 1.3976 1.092 1.3977 1.0914 1.3962 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 10 10 13 11 11 14 12 12 14 11 9 9 13 8 4 4 11 5 5 7 2 2 6 4 4 7 3 3 5 4 4 4 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 9 9 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 15 15 14 16 16 14 17 17 13 13 34 34 18 11 12 12 7 10 10 6 10 10 7 8 8 5 6 6 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 19 35 35 20 21 21 22 36 36 23 37 37 24 38 38 24 39 39 22 23 23 106.2277 125.0996 128.5831 119.9199 120.2685 119.8112 126.2966 118.3061 115.3973 104.3318 113.6487 119.2716 112.0901 119.0969 106.2407 129.8476 123.9097 128.6644 120.5546 110.7804 120.1518 127.8524 111.9957 112.4041 125.4809 121.7116 120.4498 122.2276 117.3226 110.9328 110.3659 110.4821 108.3841 107.788 108.8068 110.2329 110.0904 110.2117 108.933 108.4169 108.9148 109.9051 110.3846 110.3761 108.9333 108.8972 108.3011 118.6237 126.1935 115.1795 118.6199 121.5555 119.8216 120.1871 120.3374 119.4743 120.2091 119.9361 119.8547 119.1452 120.0559 120.7989 119.1392 119.9874 120.8735 119.1998 119.3026 121.4976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 13 13 15 15 10 10 15 15 10 10 10 13 13 13 14 14 16 16 11 11 16 16 11 11 11 14 14 14 14 14 17 17 12 12 17 17 12 12 12 14 14 14 13 13 11 11 13 34 9 9 34 34 8 8 4 4 12 12 4 4 11 11 9 9 35 35 18 18 21 21 18 18 20 20 19 19 36 36 19 19 37 37 20 20 38 38 21 21 39 39 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 10 13 13 13 13 15 15 15 15 15 15 11 11 11 11 14 14 14 14 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 11 11 13 13 9 9 13 13 13 13 18 18 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 11 12 11 12 7 8 7 8 25 26 27 25 26 27 7 10 7 10 3 6 3 6 28 29 30 28 29 30 2 10 2 10 3 5 3 5 31 32 33 31 32 33 5 10 4 8 18 18 4 7 4 7 19 35 5 7 5 7 2 6 2 6 20 21 20 21 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 1 23 1 23 1 22 1 22 1.2377 -179.2639 178.0414 -2.4602 -1.0293 -173.8051 -177.6838 9.5404 -112.19 7.9547 128.3353 63.8829 -175.9723 -55.5917 -179.4237 0.2749 0.3512 -179.9502 179.9291 -0.0639 0.1532 -179.8398 -59.2471 -179.4468 60.3895 120.5281 0.3283 -119.8353 -179.8646 0.0098 0.1342 -179.9915 179.9258 -0.0814 -0.073 179.9198 -1.8628 -122.0409 118.2651 178.1361 57.958 -61.7359 -179.8201 0.4575 0.3614 173.4479 -164.8602 -29.1278 -52.0245 135.8303 169.056 -3.0892 -174.3092 5.002 179.1704 -1.0813 -0.3656 179.3827 0.655 -179.2074 -179.9253 0.2124 151.5978 -29.0312 -27.788 151.583 179.5363 -0.8692 0.1541 179.7486 -179.3767 0.6628 -0.0131 -179.9736 -0.2036 179.7903 -179.8017 0.1922 -0.0747 179.9252 179.8859 -0.1143 -179.8433 0.1159 0.1628 -179.878 179.9825 0.0234 -0.0173 -179.9765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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 39 39 39 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= 15051 NPrTT= 77170 LenC2= 12052 LenP2D= 37509. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 8.31D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00410 0.00509 0.00610 0.00658 0.01000 0.01162 0.01254 0.01279 0.01423 0.01466 0.01573 0.01607 0.01692 0.01726 0.01741 0.01855 0.02025 0.02072 0.02075 0.02106 0.02127 0.02129 0.02132 0.02141 0.02373 0.03201 0.04010 0.04315 0.04517 0.07334 0.07373 0.07473 0.07529 0.07594 0.07629 0.14881 0.15908 0.15985 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16016 0.16040 0.16061 0.16107 0.16148 0.18025 0.21862 0.22004 0.22544 0.22919 0.24109 0.24301 0.24889 0.24990 0.24999 0.25000 0.25000 0.25001 0.25025 0.25228 0.25312 0.25397 0.26799 0.27937 0.28932 0.32384 0.32742 0.32908 0.32977 0.33029 0.33177 0.33183 0.33264 0.33283 0.33617 0.33756 0.34414 0.34608 0.34633 0.34662 0.34672 0.34895 0.36325 0.36506 0.37938 0.39292 0.39515 0.41080 0.41530 0.41553 0.41713 0.42091 0.42770 0.44926 0.45411 0.45796 0.46041 0.46183 0.46922 0.48213 0.48920 0.57090 0.66774 0.83404 0.97383 RFO step: Lambda=-1.32508833D-07. 1 2 0.00098392 0.00000084 0.00000066 0.00000018 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 A62 A63 A64 A65 A66 A67 A68 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 D85 D86 D87 D88 D89 D90 3.70589 2.40743 2.38985 2.67931 2.61601 2.79403 2.61674 2.67839 2.78751 2.73001 2.68588 2.79891 2.61239 2.58590 2.59571 2.61668 1.94804 2.49720 2.65393 2.71402 2.08134 2.08078 2.08132 2.08434 2.07798 2.08430 2.07810 2.08287 2.08313 2.76650 2.09355 2.68881 2.69366 2.66547 2.07265 2.65864 2.06769 2.66482 2.06644 2.67236 2.06693 1.83858 2.17461 2.27000 2.08969 2.10431 2.08919 2.21910 2.05221 2.01188 1.80785 2.15188 2.13573 1.99558 2.05107 1.84280 2.28834 2.15204 2.19991 2.12984 1.95344 2.11956 2.22052 1.94310 1.98212 2.22079 2.08028 2.12976 2.12083 2.03260 1.92622 1.86953 1.92672 1.92324 1.89581 1.92250 1.92158 1.87635 1.92162 1.92380 1.89687 1.92377 1.87205 1.92054 1.92168 1.93088 1.92977 1.88923 2.11801 2.12267 2.04250 2.08102 2.13293 2.06924 2.11422 2.09090 2.07807 2.10950 2.07752 2.09616 2.07528 2.10360 2.10431 2.08024 2.10290 2.10004 2.08332 2.08197 2.11790 0.00049 3.13761 3.13919 -0.00688 -0.00055 -3.14044 -3.13904 0.00426 -2.09215 0.00176 2.09505 1.04580 3.13971 -1.05018 3.13998 -0.00232 -0.00271 3.13818 3.14034 -0.00161 -0.00017 3.14107 -1.04820 3.13893 1.04289 2.09230 -0.00376 -2.09980 3.14029 -0.00224 -0.00073 3.13992 -3.13787 0.00407 0.00317 -3.13808 -0.01268 -2.11411 2.08805 3.12941 1.02799 -1.05305 3.14092 -0.00003 0.00036 3.14040 3.13851 -0.00149 -0.00518 3.13821 3.13493 -0.00487 3.14046 -0.00120 -3.14127 -0.00030 0.00435 -3.13786 0.00214 -3.13845 3.13857 -0.00202 3.14056 -0.00082 -0.00097 3.14083 -3.14141 0.00033 -0.00001 -3.14146 3.14131 -0.00021 -0.00008 3.14159 0.00016 -3.14106 -3.14158 0.00039 0.00002 -3.14140 3.14154 0.00012 -3.14155 -0.00022 -0.00033 3.14100 3.14146 0.00013 -0.00030 3.14156 0.00000 -0.00004 -0.00011 0.00004 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00004 0.00000 0.00000 0.00001 -0.00018 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00015 -0.00019 0.00008 -0.00010 -0.00009 0.00002 0.00005 -0.00002 -0.00005 0.00010 -0.00002 -0.00005 -0.00002 -0.00015 -0.00004 0.00000 -0.00009 0.00002 0.00010 0.00000 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00004 -0.00001 -0.00006 0.00000 0.00000 0.00004 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00002 0.00005 -0.00007 0.00006 -0.00006 -0.00001 0.00011 -0.00001 -0.00010 0.00005 -0.00006 0.00022 -0.00016 0.00016 -0.00003 0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00006 -0.00002 0.00004 -0.00002 0.00004 0.00007 -0.00011 0.00002 0.00007 0.00003 -0.00004 -0.00004 -0.00005 0.00004 0.00004 -0.00001 -0.00006 0.00002 -0.00003 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-0.00063 -0.00066 0.00110 -0.00050 -0.00046 -0.00043 0.00102 0.00105 0.00076 0.00020 0.00070 0.00059 -0.00076 -0.00087 -0.00096 -0.00107 0.00091 0.00079 0.00022 0.00020 0.00075 0.00073 -0.00015 -0.00014 -0.00013 -0.00012 0.00013 0.00016 0.00011 0.00014 0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00012 0.00007 0.00016 0.00011 -0.00014 -0.00009 -0.00016 -0.00011 3.70583 2.40731 2.38963 2.67941 2.61592 2.79398 2.61673 2.67844 2.78748 2.73003 2.68604 2.79891 2.61234 2.58591 2.59534 2.61666 1.94805 2.49714 2.65391 2.71405 2.08128 2.08077 2.08141 2.08435 2.07799 2.08429 2.07810 2.08287 2.08313 2.76655 2.09352 2.68879 2.69363 2.66546 2.07266 2.65867 2.06767 2.66485 2.06645 2.67236 2.06694 1.83857 2.17455 2.27006 2.08971 2.10428 2.08920 2.21921 2.05221 2.01176 1.80781 2.15199 2.13591 1.99528 2.05131 1.84274 2.28830 2.15213 2.19985 2.12984 1.95349 2.11966 2.22056 1.94297 1.98216 2.22100 2.08002 2.12985 2.12085 2.03249 1.92625 1.86957 1.92677 1.92329 1.89578 1.92236 1.92165 1.87639 1.92160 1.92370 1.89686 1.92378 1.87209 1.92054 1.92174 1.93083 1.92967 1.88927 2.11802 2.12272 2.04244 2.08100 2.13295 2.06924 2.11421 2.09093 2.07805 2.10950 2.07757 2.09612 2.07532 2.10358 2.10428 2.08028 2.10284 2.10007 2.08334 2.08202 2.11783 -0.00042 3.13831 3.14016 -0.00429 0.00045 -3.13941 -3.14006 0.00327 -2.09560 -0.00159 2.09158 1.04472 3.13873 -1.05129 3.14046 -0.00197 -0.00237 3.13838 3.14058 -0.00170 0.00023 3.14113 -1.04914 3.13804 1.04198 2.09121 -0.00479 -2.10086 3.13963 -0.00278 -0.00112 3.13965 -3.13798 0.00430 0.00279 -3.13812 -0.01312 -2.11451 2.08756 3.12921 1.02783 -1.05330 3.14080 -0.00003 -0.00027 3.13974 3.13961 -0.00199 -0.00564 3.13777 3.13595 -0.00382 3.14122 -0.00100 -3.14057 0.00029 0.00360 -3.13873 0.00118 -3.13953 3.13948 -0.00123 3.14078 -0.00062 -0.00021 3.14156 -3.14156 0.00020 -0.00014 -3.14158 3.14144 -0.00005 0.00003 -3.14146 0.00020 -3.14106 -3.14155 0.00038 0.00001 -3.14139 3.14151 0.00010 -3.14143 -0.00015 -0.00017 3.14110 3.14132 0.00005 -0.00046 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000019 0.004600 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.575933e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 12 14 10 13 15 11 14 16 12 14 17 11 13 9 13 34 18 11 12 25 26 27 28 29 30 31 32 33 19 35 20 21 22 36 23 37 24 38 24 39 1.9611 1.274 1.2647 1.4178 1.3843 1.4785 1.3847 1.4173 1.4751 1.4447 1.4213 1.4811 1.3824 1.3684 1.3736 1.3847 1.0309 1.3215 1.4044 1.4362 1.1014 1.1011 1.1014 1.103 1.0996 1.103 1.0997 1.1022 1.1023 1.464 1.1079 1.4229 1.4254 1.4105 1.0968 1.4069 1.0942 1.4102 1.0935 1.4142 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 A62 A63 A64 A65 A66 A67 A68 10 10 13 11 11 14 12 12 14 11 9 9 13 8 4 4 11 5 5 7 2 2 6 4 4 7 3 3 5 4 4 4 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 9 9 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 15 15 14 16 16 14 17 17 13 13 34 34 18 11 12 12 7 10 10 6 10 10 7 8 8 5 6 6 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 19 35 35 20 21 21 22 36 36 23 37 37 24 38 38 24 39 39 22 23 23 105.3427 124.5957 130.0613 119.7302 120.5679 119.7019 127.1449 117.5831 115.272 103.5819 123.2935 122.3683 114.3381 117.5175 105.5846 131.1123 123.3026 126.0457 122.0307 111.9236 121.4421 127.2262 111.3317 113.5672 127.2417 119.1911 122.0262 121.5145 116.4593 110.3645 107.1162 110.3927 110.1938 108.6217 110.1511 110.0985 107.5068 110.1006 110.2256 108.6826 110.2241 107.2603 110.0386 110.104 110.6314 110.5676 108.2452 121.3529 121.6203 117.0268 119.2335 122.2079 118.5587 121.1356 119.7997 119.0647 120.8656 119.0333 120.1011 118.9045 120.5277 120.5678 119.1891 120.4872 120.3237 119.3655 119.288 121.3465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 13 13 15 15 10 10 15 15 10 10 10 13 13 13 14 14 16 16 11 11 16 16 11 11 11 14 14 14 14 14 17 17 12 12 17 17 12 12 12 14 14 14 13 13 11 11 13 34 9 9 34 34 8 8 4 4 12 12 4 4 11 11 9 9 35 35 18 18 21 21 18 18 20 20 19 19 36 36 19 19 37 37 20 20 38 38 21 21 39 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 10 13 13 13 13 15 15 15 15 15 15 11 11 11 11 14 14 14 14 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 11 11 13 13 9 9 13 13 13 13 18 18 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 11 12 11 12 7 8 7 8 25 26 27 25 26 27 7 10 7 10 3 6 3 6 28 29 30 28 29 30 2 10 2 10 3 5 3 5 31 32 33 31 32 33 5 10 4 8 18 18 4 7 4 7 19 35 5 7 5 7 2 6 2 6 20 21 20 21 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 1 23 1 23 1 22 1 0.0279 179.7716 179.8624 -0.3939 -0.0315 -179.9337 -179.8535 0.2444 -119.8716 0.1007 120.0375 59.9198 179.8921 -60.1711 179.9076 -0.1329 -0.1553 179.8042 179.9279 -0.0921 -0.0098 179.9702 -60.0574 179.8475 59.753 119.8798 -0.2154 -120.3098 179.9254 -0.1282 -0.042 179.9044 -179.7865 0.2334 0.1815 -179.7986 -0.7267 -121.1293 119.6362 179.302 58.8994 -60.3351 179.9615 -0.0015 0.0209 179.9317 179.8235 -0.0851 -0.2968 179.8059 179.6185 -0.2788 179.9351 -0.0686 -179.9817 -0.017 0.2494 -179.7859 0.1225 -179.82 179.8271 -0.1155 179.9411 -0.0472 -0.0554 179.9563 -179.9894 0.019 -0.0007 -179.9923 179.9837 -0.012 -0.0047 -180.0003 0.0093 -179.9694 -179.9991 0.0222 0.0013 -179.989 179.997 0.0067 -179.9976 -0.0128 -0.0189 179.9659 179.9923 0.0076 -0.0173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.10349999999977 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8.250550 12.782312 8.237614 12.213297 13.779367 4.669377 3.458878 2.179963 3.927469 1.093512 3.452515 2.180080 7.696253 9.185972 7.693436 11.923046 13.309821 11.916835 13.586161 14.399789 14.394902 7.056179 4.765846 2.498838 5.021627 0.000000 3.024414 8.579293 12.313525 6.866357 10.409914 10.335732 8.457581 6.355151 4.990581 8.216835 9.034955 8.918372 7.101061 11.049487 5.735562 11.357100 11.306785 4.703140 3.456114 3.921464 2.176491 3.450460 1.093771 2.181289 5.176336 6.320574 5.182004 11.286598 12.359738 11.288648 10.818780 11.988585 11.971611 7.039248 5.633148 5.018229 2.510575 4.352232 0.000000 0.6547640 0.0488318 0.0454824 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= 255 256 256 256 257 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15051 NPrTT= 77170 LenC2= 11907 LenP2D= 37119. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 8.26D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 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= 254 254 254 255 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1071.13911842190 -1070.36372708505 0.775391336847 -1071.09022347441 -0.726496389363 -1071.52352538754 -0.433301913126 -1071.55392349369 -0.030398106153 -1071.57211871183 -0.018195218142 -1071.57538686867 -0.003268156840 -1071.57583837768 -0.000451509011 -1071.57590608283 -0.000067705147 -1071.57593039991 -0.000024317083 -1071.57593089419 -0.000000494279 -1071.57593146296 -0.000000568772 -1071.57593150426 -0.000000041292 -1071.57593150765 -0.000000003397 -1071.57593150858 -0.000000000928 -1071.57593150866 -0.000000000076 -1071.57593150866 -0.000000000004 -1071.57593151 17 1.058266900402e+03 -6.234906814716e+03 2.233941445570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=689504687. IVT= 242203 IEndB= 242203 NGot= 939524096 MDV= 260081098 LenX= 260081098 LenY= 260007216 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= 36856 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.31320742e+00 -1.74097043e-01 -1.14102128e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 8 8 7 7 7 7 7 7 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 1 1 0.014358819 -0.001364157 0.012941476 0.006620576 -0.049384271 0.063262138 -0.059527791 0.030851118 -0.007389674 0.001562986 0.006190048 -0.004715088 0.005866829 -0.000649741 -0.001821609 -0.002725666 0.004593341 -0.005217794 0.011890494 -0.009878023 0.003875937 -0.026107290 0.020538538 0.005155039 0.004409073 -0.006557724 0.003902964 -0.004476646 0.010679782 -0.011401534 0.002179365 -0.014354734 0.016972134 -0.003574379 0.040752010 -0.052245762 -0.012581507 0.005165952 -0.017510977 0.052009324 -0.025350568 0.004350381 0.006020500 -0.010730815 0.011397759 -0.001792901 0.001364980 -0.000699214 -0.000357030 -0.001325220 0.001293093 0.013614238 -0.001484922 0.009565298 -0.011128693 0.003259419 -0.015321543 0.002072094 0.000893315 -0.004564298 -0.006374978 0.002355799 0.006723483 0.009651769 -0.005494797 -0.004627101 -0.006587508 0.004434288 0.009095498 0.000924183 -0.000992696 -0.001589883 -0.002377690 -0.000608703 -0.003261205 0.001975863 0.004875067 -0.007982951 -0.000370313 0.002375120 -0.000458967 0.000373228 -0.001249800 0.000712461 0.003614736 -0.004643433 0.004134661 0.000616184 -0.000539481 0.001032963 0.004195397 0.002560365 -0.005506312 0.001108237 0.001348368 -0.001111691 0.000388512 0.000435026 -0.001665237 -0.001969882 -0.004788426 0.001473341 -0.004874105 -0.002808021 -0.005860390 0.000309264 -0.001128139 -0.003982153 -0.001499048 0.000758520 -0.001019216 0.001765606 -0.000642522 0.000520639 0.000798150 0.000545138 0.001543332 0.063262138 0.014250116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.59817379471 -1071.59819782251 -0.000024027798 -1071.59819760287 0.000000219633 -1071.59819790097 -0.000000298091 -1071.59819792937 -0.000000028404 -1071.59819793457 -0.000000005204 -1071.59819793473 -0.000000000153 -1071.59819793478 -0.000000000050 -1071.59819793475 0.000000000026 -1071.59819793 9 1.057866565557e+03 -6.209632016817e+03 2.221348840102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=689504687. IVT= 242203 IEndB= 242203 NGot= 939524096 MDV= 260081098 LenX= 260081098 LenY= 260007216 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= 36856 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.744197 -18.742777 -14.096060 -14.085391 -14.070465 -14.067416 -14.057016 -14.014648 -10.039488 -10.027889 -10.018966 -9.989337 -9.977626 -9.964450 -9.954746 -9.945934 -9.939870 -9.936732 -9.936306 -9.936054 -9.933324 -9.931946 -9.920642 -0.994690 -0.980878 -0.956693 -0.948765 -0.895719 -0.857223 -0.842307 -0.822505 -0.805718 -0.762967 -0.724533 -0.706177 -0.699363 -0.672831 -0.666851 -0.650354 -0.620336 -0.608530 -0.586470 -0.578914 -0.559882 -0.552725 -0.528319 -0.510102 -0.493716 -0.476202 -0.468655 -0.460225 -0.456040 -0.434555 -0.432553 -0.424132 -0.419579 -0.405321 -0.405152 -0.402910 -0.400214 -0.397938 -0.381487 -0.374684 -0.374403 -0.363996 -0.362382 -0.353277 -0.345434 -0.342402 -0.341157 -0.338431 -0.332688 -0.309427 -0.286978 -0.267481 -0.266820 -0.264607 -0.258888 -0.254763 -0.243192 -0.237088 -0.230380 -0.216752 -0.213041 -0.184884 -0.104568 -0.064883 -0.060040 -0.056065 -0.026971 -0.023567 -0.000666 0.027627 0.037048 0.046840 0.051699 0.058087 0.066646 0.067967 0.074955 0.076342 0.082152 0.091108 0.093904 0.095316 0.106377 0.113273 0.127226 0.138709 0.143247 0.143979 0.149766 0.152310 0.161883 0.166004 0.170011 0.172505 0.177540 0.181104 0.186275 0.191604 0.195779 0.197546 0.198370 0.208803 0.209828 0.213234 0.228805 0.239997 0.248183 0.249097 0.259328 0.263998 0.264960 0.274937 0.277568 0.285641 0.286644 0.296715 0.297903 0.307714 0.311006 0.315908 0.318325 0.321209 0.327071 0.330839 0.335608 0.339515 0.348312 0.356871 0.361399 0.364766 0.370616 0.370793 0.373306 0.379853 0.383158 0.390239 0.395027 0.400438 0.403240 0.409513 0.413896 0.417247 0.423937 0.428008 0.449360 0.453375 0.461217 0.464852 0.472416 0.475304 0.482742 0.484126 0.506263 0.516117 0.526211 0.527395 0.536036 0.542351 0.570316 0.587016 0.595340 0.604711 0.618295 0.625163 0.626738 0.633609 0.645930 0.665613 0.673072 0.688509 0.695714 0.722877 0.729141 0.746449 0.753783 0.774315 0.784178 0.787836 0.802156 0.819787 0.825497 0.851846 0.865752 0.875634 0.889276 0.891956 0.907792 0.914065 0.933258 0.940415 0.959586 0.974438 0.980161 0.994180 1.002583 1.025696 1.036518 1.047376 1.056878 1.062787 1.071594 1.081464 1.087062 1.103521 1.119867 1.139230 1.159685 1.171956 1.190488 1.225784 1.226286 1.249032 1.272589 1.305628 1.307727 1.383079 1.426325 1.429213 1.442822 1.481232 1.514337 1.527298 1.678413 1.719675 7.452239 22.258625 22.314203 22.396174 22.457522 22.476843 22.540234 22.545046 22.554816 22.564280 22.564855 22.601242 22.634328 22.680476 22.701355 22.752977 31.414088 31.470954 31.486018 31.499945 31.509596 31.557329 41.552086 41.565250 29.117651 29.117570 22.045016 22.045783 22.046433 22.044835 22.045731 22.046636 15.958940 15.955800 15.956827 15.952899 15.957518 15.953909 15.951670 15.954954 15.956677 15.954801 15.954909 15.954887 15.957092 15.954485 15.956989 1.906541 2.190466 2.116853 2.409597 2.196652 2.205797 2.023986 1.647859 1.669114 1.025284 1.715134 1.599870 1.511299 1.615008 1.744674 1.698775 1.693245 1.765097 1.579068 1.582760 1.636983 1.636471 1.524038 1.417597 1.583457 1.588134 1.438777 1.122566 1.659263 1.191257 1.365699 1.424841 1.615092 1.129401 1.771888 1.240880 1.263969 1.311580 1.670040 1.653769 1.076606 1.795980 1.034287 1.473786 1.292499 1.457266 1.709854 1.334108 1.362412 1.173270 1.389546 1.811798 1.416400 0.798220 1.933144 1.139302 1.393290 2.357395 2.035330 1.678236 2.455947 1.829814 1.706981 1.441957 2.019835 1.432341 2.222587 1.653671 2.098805 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2.970807 2.848536 2.790114 2.869111 2.970485 2.833603 2.716452 3.013054 2.911738 2.899410 2.714935 2.815284 2.861684 2.813263 2.839983 2.772922 2.872741 2.656665 2.762244 2.543299 2.891800 2.551866 2.544950 2.801652 2.661401 2.677324 2.819083 2.857732 2.687714 2.826990 2.792539 2.901362 2.858787 2.905024 3.069092 3.519595 3.389394 3.516038 4.038893 3.990272 3.907747 4.336635 5.192094 5.198457 3.352608 57.406274 57.401791 57.403289 57.398228 57.405935 57.402969 57.397276 57.392548 57.396076 57.399700 57.400774 57.388690 57.397086 57.396223 57.381153 80.092276 80.073589 80.071243 80.070127 80.049463 80.069164 105.844613 105.842899 1.057866565557D+03 PT6279.400S Sun Feb 4 14:48:01 2018 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 Br O O N N N N N N 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 H H 0.029682 -0.250552 -0.231521 -0.167907 -0.184577 -0.231603 -0.121003 -0.349127 0.001514 0.120671 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5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21455 0.78496 1.09915 1.31343 1.24604 0.31212 0.51571 0.43701 0.01514 0.01926 0.02073 1.13252 0.85919 0.97012 0.87045 1.29568 1.05336 1.02772 0.45567 0.37593 0.25154 1.13251 0.85919 0.97173 0.86001 1.05737 1.08715 1.23823 0.25269 0.39726 0.41467 1.15917 0.83105 0.82582 0.71235 0.96683 1.12202 0.99693 0.10948 0.35445 0.11784 1.15913 0.83108 0.82137 0.70633 0.96421 1.13896 1.00134 0.03408 0.36503 0.14003 1.15926 0.83100 0.82671 0.71991 0.97129 1.11501 0.97973 0.10976 0.38046 0.12865 1.15972 0.83035 0.87849 0.76204 0.88583 0.96546 1.08243 -0.04711 0.31709 0.30431 1.15909 0.83117 0.82796 0.71941 0.94201 1.16944 1.00131 0.10674 0.39665 0.20326 1.15983 0.83018 0.89458 0.76987 0.91182 0.89809 1.07430 -0.05299 0.26102 0.22420 1.17412 0.81407 0.74437 0.33166 0.81404 0.92525 0.91827 -0.09680 0.20485 -0.00220 1.17424 0.81407 0.76505 0.30545 0.85013 0.85463 0.90139 -0.07447 0.18459 0.10294 1.17448 0.81398 0.78498 0.20677 0.85813 0.78761 0.86219 0.10989 0.15236 0.07841 1.17427 0.81432 0.77689 0.15574 0.86110 0.86520 0.84534 -0.02877 0.17878 0.19476 1.17443 0.81439 0.78563 0.15984 0.85981 0.81022 0.83610 0.05435 0.15799 0.14232 1.17422 0.81432 0.73603 0.72362 0.95486 0.92922 0.81258 0.16781 0.18790 0.12963 1.17423 0.81436 0.73560 0.70934 0.99512 0.92934 0.77103 0.20169 0.19300 0.09311 1.17424 0.81434 0.73556 0.70245 0.81857 0.96470 0.90927 0.09995 0.21591 0.16668 1.17432 0.81415 0.76189 0.52363 0.87212 0.82557 0.91496 0.05219 0.23306 0.22726 1.17436 0.81401 0.75935 0.40267 0.90927 0.80040 0.89710 -0.17428 0.14847 -0.20009 1.17439 0.81406 0.75333 0.55515 0.90942 0.78613 0.91364 0.03397 0.24053 0.19371 1.17438 0.81401 0.75438 0.55803 0.94519 0.77502 0.88941 0.16535 0.20086 0.08265 1.17439 0.81409 0.75568 0.52009 0.94795 0.78665 0.88135 0.14283 0.17462 -0.01527 1.17439 0.81407 0.75573 0.52278 0.89354 0.79187 0.92848 -0.09668 0.21132 0.18062 1.17455 0.81402 0.75107 0.65434 0.82733 0.81552 0.87536 0.01152 0.23041 0.05790 0.51006 0.24670 0.50119 0.20582 0.51006 0.24663 0.50942 0.24605 0.50298 0.22383 0.50940 0.24598 0.50383 0.22706 0.50860 0.24218 0.50867 0.24230 0.48594 0.20246 0.51337 0.27258 0.51419 0.25431 0.51277 0.22394 0.51207 0.23363 0.51190 0.23477 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 Br O O N N N N N N 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 H H 0.021912 -0.292171 -0.270810 -0.195934 -0.161556 -0.221777 -0.138611 -0.357040 0.029109 0.172375 0.121985 0.171204 0.162363 0.204924 -0.630200 -0.616829 -0.601678 -0.399162 0.468720 -0.374316 -0.359286 -0.182383 -0.176110 -0.212020 0.243233 0.292985 0.243301 0.244527 0.273190 0.244622 0.269111 0.249221 0.249031 0.311598 0.214046 0.231505 0.263292 0.254297 0.253331 0.00000 1.65649866e+00 2.41061768e-01 -1.12441069e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2104 0.6127 -2.8580 5.1255 -175.6824 -152.5566 -144.9167 7.1212 -11.6099 -0.8664 -17.9638 5.1620 12.8019 7.1212 -11.6099 -0.8664 -90.3866 133.8673 -120.1902 -86.7237 39.9231 -71.6060 -42.8571 48.5815 -31.1379 -12.7776 -20846.7168 -1181.9906 -2200.9818 2299.1610 -2285.5423 1853.2726 602.2106 -1224.1426 562.5150 -3619.0188 -3585.6608 -547.8458 272.4337 -432.7932 527.9070 0 -1071.5981979 4.573E-9 3.925E-5 -13.3556714,3.8377899,9.5178815,5.294424,-8.6316704,-0.6441221 C01 [X(C15H15Br1N6O2)] 1.6564987 0.2410618 -1.1244107 @ -0.000000095 0.000004527 -0.000000007 -0.000003801 0.000024872 -0.000028047 0.000091919 -0.000045655 0.000031939 0.000077729 0.000129245 0.000012158 0.000027031 -0.000011194 -0.000023444 0.000001949 -0.000011607 0.000004787 0.000008387 0.000040174 -0.000039793 0.000105153 -0.000115645 0.000080217 -0.000135494 0.000081945 -0.000116259 -0.000105564 -0.000084462 -0.000055788 0.000010305 -0.000004410 0.000027555 0.000050738 -0.000035142 0.000075002 0.000014466 -0.000057203 0.000059411 -0.000118452 0.000094339 -0.000060519 -0.000007600 -0.000007625 -0.000009559 0.000005269 -0.000015219 0.000013579 0.000002516 0.000008007 -0.000009453 0.000015057 -0.000004719 0.000026618 -0.000006315 -0.000005647 -0.000019622 -0.000012534 -0.000002398 0.000010556 -0.000001755 0.000000330 0.000004595 -0.000007419 0.000008708 -0.000002953 0.000003628 -0.000001019 -0.000004520 0.000007116 -0.000005358 0.000006237 -0.000004838 -0.000003385 0.000003438 0.000004242 0.000007630 0.000002522 0.000006691 -0.000012528 -0.000007977 -0.000004414 0.000002659 -0.000004905 -0.000001882 0.000001098 -0.000002011 0.000004288 0.000000671 0.000001559 -0.000003450 0.000001077 0.000000344 0.000000154 -0.000001747 -0.000000781 0.000000302 0.000002074 0.000003799 -0.000027131 0.000017714 0.000006167 -0.000002516 0.000004008 0.000012126 0.000003628 -0.000003109 -0.000002867 0.000007248 0.000002599 0.000001803 0.000001028 -0.000005365 0.000002003 -0.000005582 0.000001761 0.000002087 376.10349999999977 AuxInfo=1/0/N:15,16,17,20,21,22,23,18,19,24,10,11,12,13,14,1,9,7,8,4,5,6,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,23.1,24.1/rA:39BrO1O1NNNN2NN2C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4;s5s7s10;s2s6s10;s4s7s8;s3s5s6;s4;s5;s6;s9;s18;s19;s19;s20;s21;s1s22s23;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000239628 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H15BrN6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.10349999999977 0 1 AuxInfo=1/0/N:15,16,17,20,21,22,23,18,19,24,10,11,12,13,14,1,9,7,8,4,5,6,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,23.1,24.1/rA:39BrO1O1NNNN2NN2C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4;s5s7s10;s2s6s10;s4s7s8;s3s5s6;s4;s5;s6;s9;s18;s19;s19;s20;s21;s1s22s23;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3131.inp" -scrdir="/scratch/" chk=000239628-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 000239628 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 79 16 16 14 14 14 14 14 14 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 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 3 0 0 2 2 2 2 2 2 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 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 (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| 0.000148 0.000047 0.039015 0.014687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.527842e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1858.8183794247 271 631 271 85 85 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 39 39 39 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 0 376.10349999999977 AuxInfo=1/0/N:15,16,17,20,21,22,23,18,19,24,10,11,12,13,14,1,9,7,8,4,5,6,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,23.1,24.1/rA:39BrO1O1NNNN2NN2C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4;s5s7s10;s2s6s10;s4s7s8;s3s5s6;s4;s5;s6;s9;s18;s19;s19;s20;s21;s1s22s23;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.514350 0.000000 14.956682 4.717108 0.000000 9.482272 3.139635 5.478083 0.000000 12.893725 4.199894 2.347191 3.577534 0.000000 13.122379 2.372777 2.344902 3.768574 2.413321 0.000000 10.704090 4.737693 4.806334 2.302973 2.466039 4.112172 0.000000 8.390336 5.620292 7.066180 2.480691 4.775452 5.902664 2.374479 0.000000 7.051394 5.948908 8.150942 2.976821 5.940832 6.709217 3.655492 1.373592 0.000000 10.886039 2.428865 4.097106 1.417831 2.439802 2.378908 2.309368 3.584119 4.330319 0.000000 11.510153 3.695475 3.587886 2.247777 1.384722 2.738223 1.382416 3.482087 4.582911 1.404400 0.000000 11.741504 1.273958 3.701571 2.598227 2.927505 1.444657 3.674716 4.971069 5.572311 1.436199 2.499984 0.000000 9.421967 4.419936 5.744347 1.384333 3.513471 4.519795 1.368399 1.384686 2.427392 2.228291 2.161495 3.645093 0.000000 13.696345 3.705848 1.264653 4.215478 1.417343 1.421304 3.732524 5.898068 6.931330 2.832748 2.423409 2.566483 4.548131 0.000000 8.537333 3.147407 6.620106 1.478539 4.947303 4.603575 3.742240 3.174052 2.996675 2.564533 3.680418 3.204530 2.595596 5.364254 0.000000 13.656311 5.674980 2.826631 4.713235 1.475087 3.776006 2.952281 5.302095 6.607249 3.787865 2.484127 4.402458 4.266677 2.501316 6.162629 0.000000 14.186466 2.804122 2.727214 5.069142 3.743373 1.481120 5.593286 7.324496 8.043946 3.750134 4.218310 2.502453 5.949737 2.451783 5.663428 4.953069 0.000000 6.252512 7.261941 9.341068 4.292087 7.072651 8.000799 4.675939 2.304407 1.321463 5.624121 5.753674 6.889717 3.599555 8.146797 4.250851 7.580972 9.353389 0.000000 4.788937 8.002107 10.577445 5.286436 8.367582 9.054637 6.037293 3.671432 2.429529 6.686893 7.012421 7.828949 4.855217 9.351618 4.863408 8.973519 10.328769 1.463967 0.000000 4.241574 9.418810 11.824597 6.643426 9.563002 10.402133 7.159593 4.793010 3.703999 8.025250 8.239126 9.211110 6.080271 10.620747 6.284046 10.041156 11.705152 2.490436 1.422855 0.000000 4.242280 7.565129 10.722743 5.258721 8.653846 8.957269 6.515679 4.285142 2.912308 6.671541 7.269641 7.619815 5.202230 9.465260 4.454207 9.460219 10.106316 2.529725 1.425425 2.448575 0.000000 2.923454 10.311925 13.044627 7.730502 10.824452 11.497527 8.462591 6.088124 4.894529 9.139259 9.475710 10.237741 7.315867 11.819228 7.167753 11.374999 12.740131 3.794053 2.467689 1.410505 2.833968 0.000000 2.925572 8.637924 12.045085 6.567325 10.021513 10.197336 7.917757 5.689935 4.318012 7.965731 8.636883 8.820971 6.595455 10.782794 5.618645 10.858526 11.276530 3.815060 2.463504 2.827719 1.406893 2.462352 0.000000 1.961072 9.949732 13.129811 7.681749 11.014202 11.390293 8.777658 6.445835 5.122285 9.097424 9.635256 10.049338 7.519207 11.876950 6.870194 11.728845 12.530708 4.291475 2.827868 2.429177 2.433056 1.410164 1.414150 0.000000 7.944872 3.855635 7.287353 2.128977 5.558761 5.319505 4.164052 3.222470 2.793424 3.277321 4.272113 3.950449 2.944469 6.039253 1.101400 6.701995 6.367530 3.927858 4.400061 5.801475 3.927654 6.627749 5.054746 6.298762 0.000000 9.240182 2.275532 6.365542 2.087293 5.039917 4.154535 4.360637 4.206956 4.097266 2.610150 3.950314 2.710373 3.422747 5.158337 1.101102 6.394101 4.992077 5.341816 5.876102 7.298764 5.319259 8.102902 6.363188 7.683550 1.806318 0.000000 7.945838 3.851275 7.289538 2.129321 5.561361 5.318595 4.166520 3.223188 2.794988 3.278555 4.274310 3.948935 2.946318 6.040778 1.101389 6.706135 6.364631 3.926459 4.399680 5.798894 3.931355 6.625899 5.058149 6.299333 1.789092 1.805839 0.000000 13.479789 6.141973 3.580870 4.869534 2.123828 4.403390 2.937547 5.142451 6.467589 4.123536 2.794035 4.886656 4.253406 3.224018 6.322956 1.102986 5.617124 7.355006 8.766655 9.770643 9.336952 11.121571 10.736238 11.542597 6.693679 6.655185 6.934003 0.000000 14.714916 6.095542 2.307611 5.610963 2.088283 3.928507 4.020666 6.384731 7.673733 4.528084 3.364889 4.858450 5.301283 2.514781 7.017651 1.099621 4.842104 8.671278 10.054729 11.136305 10.503424 12.465097 11.895753 12.795629 7.589599 7.125193 7.592842 1.806755 0.000000 13.478504 6.143082 3.585361 4.868170 2.123839 4.404893 2.931727 5.136686 6.463964 4.123912 2.792026 4.887843 4.249453 3.226593 6.323297 1.102966 5.618364 7.349075 8.762501 9.764378 9.336340 11.116561 10.736225 11.540396 6.929095 6.657059 6.698820 1.792344 1.806721 0.000000 13.763434 2.250449 3.805115 5.054023 4.502248 2.090350 6.012523 7.457728 8.003361 3.904711 4.692639 2.487066 6.128102 3.358919 5.358353 5.828544 1.099681 9.324746 10.171956 11.577412 9.801162 12.522514 10.888104 12.195223 6.046890 4.525946 6.038406 6.450591 5.835111 6.447897 0.000000 14.851834 3.570502 2.684346 5.711538 4.057205 2.127755 6.057949 7.883856 8.653316 4.379530 4.695390 3.236057 6.512708 2.725489 6.357712 5.111225 1.102207 9.948406 10.954088 12.315907 10.766133 13.369980 11.945577 13.186294 7.162748 5.713284 6.935102 5.926427 4.859335 5.653302 1.810613 0.000000 14.838886 3.555058 2.702377 5.706004 4.067556 2.128681 6.062861 7.883807 8.648882 4.375464 4.699632 3.227639 6.512292 2.737087 6.345806 5.125649 1.102345 9.945878 10.948102 12.312087 10.754732 13.363686 11.932185 13.175669 6.923982 5.697308 7.150030 5.663404 4.878243 5.942571 1.810029 1.786288 0.000000 8.805483 6.449202 7.294807 3.342902 4.950373 6.435127 2.490057 1.030856 2.113181 4.241637 3.810139 5.671750 2.038762 6.212867 4.186783 5.186379 7.898076 2.553847 4.016588 4.905289 4.893747 6.281534 6.267944 6.844433 4.223320 5.195489 4.222325 4.918750 6.285985 4.909221 8.145789 8.404835 8.408988 0.000000 6.809215 7.984452 9.552442 4.895649 7.224070 8.452010 4.760838 2.551767 2.123376 6.114921 5.994467 7.467622 3.936427 8.417856 5.116391 7.518569 9.863725 1.107859 2.201030 2.674428 3.499468 4.083147 4.663962 4.879727 4.847720 6.217484 4.844189 7.212615 8.618153 7.203348 9.943938 10.418608 10.420238 2.332396 0.000000 5.090219 9.930491 11.927265 6.994657 9.613246 10.690940 7.157959 4.868422 4.020935 8.318356 8.349033 9.592110 6.231485 10.766461 6.851932 9.932301 12.054172 2.702590 2.186005 1.096801 3.446114 2.166932 3.924502 3.420569 6.417131 7.913761 6.412871 9.603673 11.031809 9.594843 12.021138 12.635184 12.634908 4.746706 2.414503 0.000000 5.098159 6.521902 9.892345 4.416518 7.922259 8.024721 5.950285 3.921299 2.600461 5.803554 6.542053 6.652448 4.591238 8.628390 3.454790 8.846834 9.117855 2.751223 2.177824 3.438051 1.094174 3.928120 2.172707 3.428604 2.949578 4.259973 2.957991 8.789344 9.853409 8.790879 8.766727 9.791206 9.777176 4.709765 3.844372 4.348610 0.000000 3.026879 11.384297 13.993806 8.745212 11.740829 12.513496 9.339293 6.972796 5.852473 10.144879 10.411346 11.277530 8.250550 12.782311 8.237614 12.213297 13.779366 4.669376 3.458878 2.179962 3.927468 1.093511 3.452514 2.180080 7.696253 9.185971 7.693436 11.923045 13.309821 11.916835 13.586160 14.399788 14.394902 7.056178 4.765846 2.498838 5.021626 0.000000 3.024414 8.579293 12.313525 6.866357 10.409914 10.335732 8.457580 6.355151 4.990581 8.216835 9.034955 8.918371 7.101061 11.049487 5.735562 11.357100 11.306785 4.703140 3.456114 3.921463 2.176491 3.450460 1.093771 2.181289 5.176335 6.320574 5.182004 11.286598 12.359737 11.288648 10.818780 11.988585 11.971611 7.039248 5.633148 5.018229 2.510575 4.352231 0.000000 C15H15BrN6O2 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 0 376.10349999999977 AuxInfo=1/0/N:15,16,17,20,21,22,23,18,19,24,10,11,12,13,14,1,9,7,8,4,5,6,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,23.1,24.1/rA:39BrO1O1NNNN2NN2C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4;s5s7s10;s2s6s10;s4s7s8;s3s5s6;s4;s5;s6;s9;s18;s19;s19;s20;s21;s1s22s23;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6547640 0.0488318 0.0454824 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= 15051 NPrTT= 77170 LenC2= 11907 LenP2D= 37119. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 8.26D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 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= 254 254 254 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1071.15032513738 -1070.26163496792 0.888690169459 -1071.04808974323 -0.786454775313 -1071.52907291939 -0.480983176158 -1071.53091980142 -0.001846882031 -1071.59366474924 -0.062744947815 -1071.59760671441 -0.003941965171 -1071.59809306506 -0.000486350647 -1071.59821571516 -0.000122650104 -1071.59824498154 -0.000029266385 -1071.59824556189 -0.000000580342 -1071.59824584702 -0.000000285133 -1071.59824587660 -0.000000029577 -1071.59824588366 -0.000000007063 -1071.59824588491 -0.000000001246 -1071.59824588496 -0.000000000057 -1071.59824588493 0.000000000030 -1071.59824588 17 1.057866354466e+03 -6.209631324367e+03 2.221348344591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=689505131. IVT= 242647 IEndB= 242647 NGot= 939524096 MDV= 260080654 LenX= 260080654 LenY= 260006772 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= 36856 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523431 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=689274400. 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= 36856 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.77D+03 3.21D+01. AX will form 120 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 3.37D+02 3.63D+00. 117 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.31D+00 1.87D-01. 117 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.14D-03 4.98D-03. 96 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 2.30D-07 1.26D-04. 23 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 2.09D-11 4.23D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 2.56D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 592 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 563.974 5.164 236.871 0.212 0.268 96.894 937.195 8.383 525.544 0.639 0.675 150.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3797.200S Sun Feb 4 15:04:13 2018 -18.74420 -18.74278 -14.09607 -14.08538 -14.07048 -14.06742 -14.05702 -14.01464 -10.03949 -10.02789 -10.01898 -9.98934 -9.97763 -9.96446 -9.95476 -9.94594 -9.93987 -9.93674 -9.93631 -9.93606 -9.93332 -9.93195 -9.92064 -0.99469 -0.98088 -0.95670 -0.94877 -0.89572 -0.85722 -0.84231 -0.82251 -0.80572 -0.76297 -0.72454 -0.70618 -0.69937 -0.67283 -0.66685 -0.65036 -0.62034 -0.60853 -0.58647 -0.57892 -0.55989 -0.55273 -0.52832 -0.51011 -0.49372 -0.47620 -0.46866 -0.46022 -0.45604 -0.43456 -0.43256 -0.42414 -0.41958 -0.40532 -0.40515 -0.40292 -0.40022 -0.39794 -0.38149 -0.37468 -0.37440 -0.36400 -0.36238 -0.35328 -0.34543 -0.34241 -0.34116 -0.33844 -0.33269 -0.30943 -0.28698 -0.26749 -0.26682 -0.26463 -0.25889 -0.25477 -0.24319 -0.23709 -0.23038 -0.21675 -0.21304 -0.18489 -0.10458 -0.06489 -0.06005 -0.05607 -0.02697 -0.02358 -0.00066 0.02761 0.03705 0.04679 0.05171 0.05808 0.06665 0.06796 0.07496 0.07634 0.08214 0.09111 0.09390 0.09531 0.10638 0.11326 0.12722 0.13870 0.14324 0.14398 0.14977 0.15230 0.16183 0.16599 0.17001 0.17248 0.17753 0.18110 0.18627 0.19158 0.19578 0.19752 0.19836 0.20880 0.20980 0.21322 0.22881 0.23999 0.24816 0.24906 0.25932 0.26400 0.26497 0.27494 0.27757 0.28561 0.28668 0.29674 0.29789 0.30770 0.31096 0.31581 0.31831 0.32121 0.32707 0.33087 0.33565 0.33950 0.34831 0.35688 0.36143 0.36476 0.37061 0.37082 0.37330 0.37986 0.38315 0.39022 0.39502 0.40045 0.40321 0.40951 0.41388 0.41727 0.42396 0.42800 0.44940 0.45338 0.46124 0.46505 0.47238 0.47531 0.48275 0.48411 0.50625 0.51612 0.52621 0.52739 0.53605 0.54235 0.57035 0.58698 0.59533 0.60470 0.61829 0.62514 0.62673 0.63360 0.64590 0.66561 0.67305 0.68851 0.69568 0.72288 0.72914 0.74646 0.75377 0.77431 0.78417 0.78781 0.80214 0.81978 0.82547 0.85187 0.86574 0.87559 0.88927 0.89195 0.90778 0.91405 0.93324 0.94037 0.95957 0.97435 0.98012 0.99415 1.00256 1.02568 1.03647 1.04734 1.05687 1.06279 1.07159 1.08146 1.08706 1.10350 1.11984 1.13922 1.15968 1.17195 1.19048 1.22579 1.22630 1.24907 1.27256 1.30562 1.30768 1.38304 1.42633 1.42922 1.44283 1.48127 1.51433 1.52735 1.67841 1.71966 7.45220 22.25862 22.31419 22.39617 22.45752 22.47684 22.54023 22.54504 22.55482 22.56428 22.56485 22.60123 22.63432 22.68047 22.70135 22.75297 31.41408 31.47096 31.48602 31.49994 31.50959 31.55733 41.55209 41.56525 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 Br O O N N N N N N 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 H H 0.021905 -0.292138 -0.270801 -0.196148 -0.161520 -0.221755 -0.138690 -0.356950 0.029151 0.172661 0.121978 0.171185 0.162256 0.204870 -0.630264 -0.616789 -0.601646 -0.399195 0.468798 -0.374396 -0.359333 -0.182347 -0.176135 -0.212040 0.243248 0.293002 0.243320 0.244536 0.273150 0.244610 0.269085 0.249215 0.249025 0.311597 0.214078 0.231535 0.263308 0.254289 0.253347 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 Br O O N N N N N N C C C C C C C C C C C C C C C 0.021905 -0.292138 -0.270801 -0.196148 -0.161520 -0.221755 -0.138690 -0.045353 0.029151 0.172661 0.121978 0.171185 0.162256 0.204870 0.149305 0.145507 0.165679 -0.185117 0.468798 -0.142861 -0.096025 0.071942 0.077212 -0.212040 0.00000 -1.35048175e+00 -1.49761605e+00 -7.04819506e-03 5.63974488e+02 5.16411352e+00 2.36870760e+02 2.12411463e-01 2.67660788e-01 9.68943707e+01 -4.3516 -0.0004 0.0003 0.0007 0.7218 1.7892 13.9694 24.9756 29.8453 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 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 13.9684 24.9575 29.8394 52.4944 83.9659 92.7296 104.4481 109.6965 112.5917 127.6749 128.6726 151.8358 179.4180 184.6264 212.5388 218.1627 243.6563 250.7811 255.5318 282.8226 315.2846 319.4759 336.2801 349.6585 359.5173 379.7904 389.1981 409.4489 416.7107 436.3567 476.7817 512.9479 526.1155 545.1253 623.0529 631.6478 647.3272 650.0867 686.6844 698.2947 703.0149 711.2263 717.4619 731.7899 779.9780 791.7440 825.1324 841.1231 878.5601 919.4418 952.1370 958.8845 962.4294 980.8181 992.8282 1031.2512 1051.0721 1058.5709 1102.7820 1123.9742 1129.6933 1132.1954 1133.1551 1178.3617 1183.5582 1195.3308 1225.6501 1228.9976 1243.9520 1268.3796 1293.7670 1298.3628 1307.9948 1352.5927 1376.3931 1394.5319 1399.1753 1413.1351 1426.7607 1440.1330 1461.3439 1472.4129 1473.8748 1477.5681 1480.3655 1480.4286 1486.9154 1494.8347 1521.5800 1552.8750 1555.9587 1581.6764 1593.5087 1602.7853 1625.4273 1644.6712 2989.8839 3005.7663 3008.4189 3011.6167 3094.7418 3103.2352 3110.7865 3120.8347 3128.6037 3137.9356 3138.0407 3155.3984 3172.3094 3176.1720 3403.7455 6.7053 9.0123 3.8610 6.4593 4.3618 4.0798 7.4371 1.0694 1.1638 3.7495 3.4655 9.4089 1.7559 1.8980 3.8152 6.0434 4.1881 6.6152 4.2332 3.5465 6.5330 4.0521 4.8885 4.7831 3.9426 8.0979 9.3465 2.9272 6.7118 7.6651 6.3589 2.7500 7.4258 5.8317 7.1209 2.7502 1.7911 7.4979 11.0801 7.5242 11.2360 7.0218 3.4589 11.1282 5.4050 5.3519 1.3341 1.3781 4.1729 1.4920 2.8198 5.1984 1.4056 1.3620 4.6666 2.7552 3.0447 2.6322 2.0700 2.3073 1.3022 1.2980 1.2921 3.0748 1.1206 2.8963 3.6079 2.8097 2.0486 6.3254 1.4138 6.0421 2.1101 4.3350 3.1666 2.7536 3.6978 1.2747 1.2551 1.3745 1.8216 2.4230 1.0441 1.0817 1.0591 1.0945 1.0441 1.7028 2.2854 7.6017 5.8603 5.8542 6.2367 6.3103 8.7734 9.5256 1.0871 1.0336 1.0327 1.0328 1.1025 1.1022 1.1025 1.1046 1.0899 1.1011 1.1022 1.0880 1.0952 1.0972 1.0746 0.0008 0.0033 0.0020 0.0105 0.0181 0.0207 0.0478 0.0076 0.0087 0.0360 0.0338 0.1278 0.0333 0.0381 0.1015 0.1695 0.1465 0.2451 0.1629 0.1671 0.3826 0.2437 0.3257 0.3445 0.3002 0.6882 0.8341 0.2891 0.6867 0.8599 0.8517 0.4263 1.2110 1.0210 1.6287 0.6465 0.4422 1.8669 3.0783 2.1617 3.2718 2.0927 1.0490 3.5111 1.9374 1.9766 0.5352 0.5745 1.8977 0.7431 1.5061 2.8161 0.7671 0.7720 2.7102 1.7264 1.9818 1.7379 1.4832 1.7174 0.9792 0.9803 0.9775 2.5155 0.9249 2.4382 3.1933 2.5004 1.8678 5.9957 1.3943 6.0011 2.1270 4.6728 3.5345 3.1550 4.2652 1.4998 1.5053 1.6796 2.2919 3.0950 1.3363 1.3914 1.3675 1.4133 1.3600 2.2418 3.1175 10.8003 8.3593 8.6289 9.3307 9.5511 13.6570 15.1810 5.7257 5.5017 5.5066 5.5190 6.2213 6.2535 6.2858 6.3386 6.2857 6.3882 6.3949 6.3826 6.4937 6.5214 7.3355 0.5633 0.5613 0.0655 0.0559 1.3966 0.0357 0.1246 0.7221 1.5235 4.4622 12.3321 2.1267 0.0107 4.5441 11.3048 1.0010 10.9697 0.0449 14.4645 5.4521 0.0232 15.4050 3.8253 1.4683 7.7061 0.3692 31.7997 0.0160 5.7870 5.1466 73.5413 26.6228 7.0780 0.3433 0.9853 13.9172 77.9999 7.1339 4.3475 1.5926 8.3631 2.1001 2.0117 16.0588 0.7165 11.2297 20.0221 24.6931 16.6092 44.4031 1.1674 67.8756 6.0169 0.2499 55.1767 159.2114 10.0776 51.3527 128.2747 159.9490 0.3330 0.1860 0.2881 48.3851 0.7029 1.1422 43.6168 5.7524 2.2356 49.3475 20.0212 29.1308 131.3726 51.9165 2.7972 18.3983 10.2931 6.7269 53.5546 63.3937 213.0380 141.6473 15.9929 2.5311 17.1288 18.9933 18.1628 203.9750 109.6373 145.7208 509.2337 52.7587 75.4991 926.5703 152.3389 490.1588 47.7832 41.4142 40.9664 36.7171 19.1247 17.8717 15.7620 0.1986 11.0211 0.7349 0.8064 2.2555 9.7534 2.0267 10.5529 35 8 8 7 7 7 7 7 7 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 1 1 0.00 0.00 0.12 0.00 0.00 -0.15 0.00 0.00 0.24 0.00 0.00 -0.15 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 -0.27 0.00 0.00 0.22 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.02 -0.03 0.07 -0.29 0.00 0.00 -0.32 0.03 -0.07 -0.29 -0.05 0.05 0.23 0.00 0.00 0.28 0.05 -0.04 0.23 0.00 0.00 -0.02 0.06 -0.04 0.11 -0.06 0.04 0.10 0.00 0.00 -0.16 0.00 0.00 -0.19 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.08 0.13 0.13 0.00 -0.21 -0.02 0.00 -0.05 0.17 0.00 -0.08 -0.11 0.00 -0.01 0.05 0.00 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