Gaussian 09 GINC-KIMIK2124 CBGUSER 000033028 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.21149999999983 0 1 AuxInfo=1/0/N:13,22,23,18,19,20,21,14,15,16,17,9,11,12,6,7,8,10,4,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:36OO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s1s6;s2s3s8;s7;s3;s9;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5493.inp" -scrdir="/scratch/" chk=000033028.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033028 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 16 16 14 14 14 12 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 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 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 2 2 2 0 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 (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 1 1 2 3 3 3 4 5 6 6 6 7 8 9 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 9 10 4 10 12 7 8 7 8 9 11 10 13 14 15 16 17 24 25 26 18 27 19 28 20 29 21 30 22 31 22 32 23 33 23 34 35 36 1.395 1.3626 1.2256 1.3988 1.4188 1.4442 1.3008 1.3352 1.4285 1.3937 1.3667 1.4761 1.442 1.4685 1.395 1.395 1.3947 1.3945 1.0941 1.0948 1.0941 1.395 1.0869 1.3949 1.0869 1.3948 1.0852 1.3948 1.0867 1.3948 1.0861 1.3949 1.0861 1.3949 1.0862 1.3949 1.0861 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 10 3 1 7 7 8 4 4 6 5 5 6 1 1 6 2 2 3 7 7 14 3 3 16 9 9 9 24 24 25 11 11 18 11 11 19 12 12 20 12 12 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 9 10 12 12 7 8 8 9 9 6 11 11 6 10 10 6 13 13 3 8 8 14 15 15 16 17 17 24 25 26 25 26 26 18 27 27 19 28 28 20 29 29 21 30 30 22 31 31 22 32 32 23 33 33 23 34 34 19 35 35 21 36 36 109.3395 123.0598 112.707 124.231 122.5736 104.5589 120.259 135.2671 104.4498 118.7893 119.8124 121.3934 112.6002 125.5273 121.8706 109.036 116.1898 134.7739 126.9566 119.7068 113.3315 120.06 119.971 119.9689 119.9704 119.9934 120.0362 110.7625 111.4104 110.7004 107.6496 108.5189 107.6678 120.0141 120.5987 119.3871 120.0168 120.5985 119.3846 119.9817 122.1945 117.7847 119.9802 121.8978 118.1152 120.0021 119.9975 120.0004 120.0037 119.9973 119.999 120.0014 120.0308 119.9657 120.0063 120.0235 119.9698 119.9943 120.0044 120.0013 119.9942 120.0054 120.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 9 5 5 10 12 4 4 12 12 4 4 10 10 3 3 1 1 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 5 5 6 6 1 1 1 6 6 6 7 7 15 15 7 7 14 14 3 3 17 17 3 3 16 16 11 11 27 27 11 11 28 28 12 12 29 29 12 12 30 30 14 14 31 31 15 15 32 32 16 16 33 33 17 17 34 34 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 9 9 4 4 10 10 10 10 12 12 12 12 7 7 8 8 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 8 6 13 7 7 2 8 2 8 16 17 16 17 6 11 6 10 4 11 4 11 5 10 5 10 1 13 1 13 14 15 14 15 2 3 2 3 24 25 26 24 25 26 18 27 18 27 19 28 19 28 20 29 20 29 21 30 21 30 22 31 22 31 22 32 22 32 23 33 23 33 23 34 23 34 19 35 19 35 18 35 18 35 21 36 21 36 20 36 20 36 0.1438 0.656 -179.5421 1.9307 -178.5901 175.4597 -3.705 -3.9592 176.8761 150.5246 -29.4352 -30.0034 150.0368 1.2361 -179.5551 -0.8973 178.6181 -2.2732 178.531 175.6306 -3.5651 179.7677 0.2321 1.291 -178.2446 -179.27 0.9804 -1.1396 179.1108 -89.1857 90.7343 90.002 -90.078 3.8833 -176.8853 -176.6436 2.5879 -120.7907 -0.9929 118.7864 58.9456 178.7434 -61.4773 179.9125 -0.0835 -0.0075 179.9965 -179.9198 0.0807 0.0002 -179.9992 -179.9741 -2.2979 -0.0144 177.6619 179.9699 -0.9991 0.0101 179.0411 0.0092 179.9902 -179.9948 -0.0137 0.0053 -179.984 -179.9952 0.0154 0.0096 179.4846 -177.7677 1.7073 -0.0011 179.8092 -179.0684 0.7419 -0.0036 179.9839 -179.9847 0.0029 -0.0036 -179.9912 179.9857 -0.0018 -0.0006 179.9096 -179.4759 0.4343 -0.0036 -179.9139 -179.814 0.2757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11696 LenP2D= 37576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.47D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00628 0.00690 0.01216 0.01421 0.01687 0.01723 0.01918 0.01946 0.01983 0.02063 0.02129 0.02151 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02161 0.02166 0.02169 0.02174 0.02178 0.02226 0.02278 0.02832 0.03614 0.03994 0.04408 0.07440 0.07516 0.15125 0.15863 0.15895 0.15986 0.15992 0.16000 0.16000 0.16001 0.16005 0.16026 0.16082 0.16163 0.16276 0.17566 0.19307 0.21843 0.22004 0.22022 0.22038 0.23217 0.23709 0.24040 0.24475 0.24988 0.25060 0.25156 0.25402 0.26673 0.32401 0.33015 0.33797 0.34394 0.34500 0.34616 0.35100 0.35177 0.35238 0.35262 0.35266 0.35270 0.35279 0.35288 0.35318 0.35359 0.36242 0.37361 0.39032 0.39351 0.41551 0.42054 0.42225 0.42507 0.42911 0.43248 0.45167 0.45588 0.45883 0.46281 0.46465 0.46506 0.46532 0.46580 0.46879 0.48628 0.53201 0.56213 0.58478 0.64902 0.90293 RFO step: Lambda=-3.50695549D-08. 1 2 0.00101851 0.00000067 0.00000051 0.00000007 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 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 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 D91 2.77275 2.64495 2.38059 2.64869 2.72283 2.75325 2.52625 2.56354 2.74497 2.73220 2.64675 2.81399 2.78912 2.82195 2.68467 2.68485 2.67773 2.67791 2.09051 2.08489 2.07919 2.66470 2.06830 2.66808 2.07069 2.66767 2.06055 2.66448 2.06398 2.67476 2.07008 2.67216 2.07025 2.67032 2.06988 2.67220 2.07024 2.07013 2.06990 1.93149 2.19232 1.96659 2.12016 2.11101 1.79222 2.06023 2.38752 1.83356 2.10185 2.00884 2.17248 1.98488 2.15215 2.14485 1.88223 2.01111 2.38921 2.15374 2.18336 1.94601 2.09153 2.11382 2.07676 2.11230 2.07277 2.09773 1.94626 1.91690 1.93298 1.87502 1.88448 1.90677 2.10234 2.07273 2.10811 2.10231 2.09165 2.08840 2.08333 2.10495 2.09479 2.09039 2.08100 2.11173 2.09894 2.08990 2.09435 2.09804 2.08935 2.09572 2.10909 2.07759 2.09651 2.10292 2.08293 2.09733 2.08785 2.09819 2.09712 2.08290 2.09991 2.10038 -0.00247 0.01833 -3.09135 0.10285 -3.13544 3.00443 -0.15034 -0.03253 3.09589 2.64737 -0.46450 -0.58638 2.58493 0.02657 -3.10866 -0.01439 3.07365 -0.08473 3.04988 2.97945 -0.16913 3.11255 0.02425 0.02581 -3.06248 -3.09633 0.00302 -0.02548 3.07388 -0.66867 2.42266 2.47957 -0.71228 0.12818 -2.99997 -3.07179 0.08323 -1.44449 0.63201 2.73964 1.74155 -2.46514 -0.35750 3.10839 -0.03143 0.01600 -3.12382 -3.10386 -0.00585 -0.01212 3.08589 -3.11768 0.04053 -0.00623 -3.13121 3.11968 -0.00976 0.00755 -3.12189 -0.00679 3.13354 3.13300 -0.00986 -0.00099 3.12765 -3.09908 0.02955 0.00064 -3.14065 3.12571 -0.01557 -0.00327 3.13521 3.12596 -0.01876 -0.00650 -3.14096 3.13636 0.00190 0.01037 -3.13836 -3.11822 0.01624 0.00360 -3.13682 -3.13830 0.00447 -0.00227 3.13814 -3.14072 -0.00031 0.00001 0.00004 -0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00020 0.00020 0.00008 0.00009 0.00003 -0.00003 0.00000 -0.00006 -0.00001 -0.00011 0.00003 -0.00007 -0.00001 0.00002 0.00001 0.00004 -0.00005 -0.00004 -0.00006 -0.00004 -0.00001 -0.00002 0.00005 0.00004 -0.00004 -0.00003 0.00006 0.00007 0.00004 0.00006 0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00005 0.00002 0.00004 -0.00002 0.00011 0.00000 0.00015 0.00013 -0.00006 -0.00001 -0.00003 -0.00009 -0.00005 -0.00005 0.00004 -0.00011 0.00000 -0.00005 0.00002 0.00004 0.00011 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 -0.00006 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00006 -0.00020 0.00000 0.00024 0.00008 0.00009 0.00002 -0.00011 0.00011 -0.00001 -0.00002 0.00003 -0.00009 0.00006 0.00003 -0.00005 -0.00014 0.00018 -0.00001 -0.00007 0.00008 0.00000 -0.00002 0.00001 0.00011 0.00002 -0.00013 0.00004 0.00001 -0.00001 -0.00003 0.00002 -0.00004 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00006 0.00007 -0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00005 -0.00006 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00005 0.00003 0.00003 0.00004 -0.00003 0.00019 0.00006 0.00049 -0.00003 0.00001 -0.00049 -0.00045 0.00109 0.00113 0.00148 0.00152 0.00000 0.00000 -0.00004 -0.00005 -0.00013 -0.00013 0.00011 0.00011 0.00019 0.00020 0.00003 0.00004 -0.00021 -0.00051 0.00000 -0.00030 -0.00012 -0.00018 -0.00012 -0.00018 -0.00006 -0.00010 -0.00008 -0.00012 0.00168 0.00167 0.00162 0.00199 0.00198 0.00194 -0.00009 -0.00011 -0.00002 -0.00005 0.00010 0.00006 0.00003 0.00000 0.00012 0.00012 0.00008 0.00008 -0.00006 -0.00020 -0.00002 -0.00016 0.00001 0.00003 0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00002 -0.00006 -0.00009 -0.00006 -0.00009 -0.00006 -0.00009 0.00008 0.00005 -0.00001 -0.00004 -0.00002 -0.00005 0.00002 0.00005 0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00008 0.00009 0.00011 0.00013 2.77273 2.64507 2.38058 2.64884 2.72297 2.75319 2.52624 2.56351 2.74488 2.73215 2.64670 2.81402 2.78901 2.82195 2.68462 2.68486 2.67778 2.67802 2.09051 2.08487 2.07918 2.66474 2.06829 2.66807 2.07068 2.66771 2.06052 2.66443 2.06395 2.67473 2.07007 2.67219 2.07024 2.67027 2.06987 2.67223 2.07023 2.07012 2.06989 1.93143 2.19211 1.96659 2.12040 2.11109 1.79232 2.06025 2.38740 1.83367 2.10184 2.00882 2.17251 1.98479 2.15220 2.14488 1.88218 2.01097 2.38939 2.15373 2.18328 1.94609 2.09153 2.11380 2.07677 2.11241 2.07279 2.09760 1.94631 1.91691 1.93298 1.87498 1.88451 1.90673 2.10234 2.07278 2.10806 2.10230 2.09165 2.08842 2.08337 2.10497 2.09473 2.09046 2.08095 2.11172 2.09893 2.08988 2.09437 2.09804 2.08939 2.09568 2.10914 2.07753 2.09652 2.10294 2.08294 2.09730 2.08786 2.09820 2.09711 2.08284 2.09994 2.10041 -0.00243 0.01830 -3.09117 0.10290 -3.13494 3.00439 -0.15033 -0.03302 3.09544 2.64846 -0.46337 -0.58490 2.58646 0.02657 -3.10866 -0.01443 3.07360 -0.08486 3.04975 2.97956 -0.16902 3.11274 0.02445 0.02584 -3.06245 -3.09654 0.00251 -0.02548 3.07358 -0.66879 2.42248 2.47946 -0.71247 0.12812 -3.00007 -3.07187 0.08312 -1.44281 0.63368 2.74126 1.74354 -2.46315 -0.35557 3.10830 -0.03154 0.01598 -3.12387 -3.10377 -0.00579 -0.01209 3.08589 -3.11756 0.04065 -0.00615 -3.13113 3.11962 -0.00996 0.00753 -3.12205 -0.00677 3.13357 3.13303 -0.00981 -0.00102 3.12763 -3.09908 0.02957 0.00058 -3.14074 3.12565 -0.01566 -0.00333 3.13511 3.12604 -0.01870 -0.00651 -3.14100 3.13634 0.00185 0.01038 -3.13831 -3.11822 0.01628 0.00358 -3.13685 -3.13829 0.00446 -0.00220 3.13824 -3.14061 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.005406 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.962630e-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 1 1 2 3 3 3 4 5 6 6 6 7 8 9 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 9 10 4 10 12 7 8 7 8 9 11 10 13 14 15 16 17 24 25 26 18 27 19 28 20 29 21 30 22 31 22 32 23 33 23 34 35 36 1.4673 1.3996 1.2598 1.4016 1.4409 1.457 1.3368 1.3566 1.4526 1.4458 1.4006 1.4891 1.4759 1.4933 1.4207 1.4208 1.417 1.4171 1.1063 1.1033 1.1003 1.4101 1.0945 1.4119 1.0958 1.4117 1.0904 1.41 1.0922 1.4154 1.0954 1.414 1.0955 1.4131 1.0953 1.4141 1.0955 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 10 3 1 7 7 8 4 4 6 5 5 6 1 1 6 2 2 3 7 7 14 3 3 16 9 9 9 24 24 25 11 11 18 11 11 19 12 12 20 12 12 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 9 10 12 12 7 8 8 9 9 6 11 11 6 10 10 6 13 13 3 8 8 14 15 15 16 17 17 24 25 26 25 26 26 18 27 27 19 28 28 20 29 29 21 30 30 22 31 31 22 32 32 23 33 33 23 34 34 19 35 35 21 36 36 110.6661 125.6106 112.6774 121.4763 120.9518 102.6869 118.0427 136.7946 105.0553 120.427 115.0981 124.4738 113.7253 123.3089 122.8909 107.8438 115.2279 136.8916 123.4 125.0971 111.4982 119.836 121.113 118.9895 121.026 118.761 120.191 111.5126 109.8303 110.7518 107.4305 107.9729 109.2497 120.4552 118.7587 120.786 120.4536 119.843 119.6566 119.3661 120.6045 120.0225 119.7703 119.2326 120.9934 120.2604 119.7422 119.9973 120.2088 119.7112 120.0758 120.8418 119.037 120.1212 120.4883 119.3433 120.1682 119.6251 120.2173 120.1564 119.3411 120.3159 120.3429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 9 5 5 10 12 4 4 12 12 4 4 10 10 3 3 1 1 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 5 5 6 6 1 1 1 6 6 6 7 7 15 15 7 7 14 14 3 3 17 17 3 3 16 16 11 11 27 27 11 11 28 28 12 12 29 29 12 12 30 30 14 14 31 31 15 15 32 32 16 16 33 33 17 17 34 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 9 9 4 4 10 10 10 10 12 12 12 12 7 7 8 8 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 8 6 13 7 7 2 8 2 8 16 17 16 17 6 11 6 10 4 11 4 11 5 10 5 10 1 13 1 13 14 15 14 15 2 3 2 3 24 25 26 24 25 26 18 27 18 27 19 28 19 28 20 29 20 29 21 30 21 30 22 31 22 31 22 32 22 32 23 33 23 33 23 34 23 34 19 35 19 35 18 35 18 35 21 36 21 36 20 36 20 -0.1416 1.0504 -177.1216 5.8926 -179.6472 172.1409 -8.6136 -1.864 177.3815 151.6831 -26.6141 -33.597 148.1058 1.5226 -178.113 -0.8246 176.1073 -4.8546 174.7451 170.7101 -9.6902 178.3362 1.3897 1.479 -175.4674 -177.4067 0.1732 -1.4598 176.1201 -38.312 138.808 142.0692 -40.8109 7.3444 -171.8857 -176.0009 4.769 -82.7631 36.2112 156.9698 99.7836 -141.2421 -20.4835 178.0978 -1.8007 0.9167 -178.9818 -177.8383 -0.3353 -0.6945 176.8086 -178.6301 2.3221 -0.3571 -179.4049 178.7445 -0.5592 0.4327 -178.871 -0.3888 179.5388 179.5077 -0.5648 -0.0567 179.201 -177.5645 1.6933 0.0366 -179.9458 179.09 -0.8923 -0.1872 179.6341 179.104 -1.0747 -0.3724 -179.9636 179.7003 0.1091 0.594 -179.8145 -178.661 0.9305 0.2063 -179.7263 -179.8115 0.2559 -0.1303 179.8022 -179.9501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.21149999999983 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|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 1.13256 0.85895 0.97948 0.89489 1.01651 1.16022 1.20395 0.21555 0.26969 0.43174 1.13247 0.85918 0.97474 0.84928 1.19911 1.18624 1.01191 0.29669 0.32361 0.35418 1.15927 0.83088 0.82896 0.76925 0.93590 0.95988 1.15192 0.13262 0.11426 0.43514 1.15984 0.83009 0.89549 0.78156 0.89706 1.11693 0.87557 -0.09228 0.23706 0.27104 1.16026 0.82962 0.93981 0.82465 0.72057 1.11465 0.92097 -0.00082 0.20780 0.25862 1.17413 0.81375 0.75158 0.38015 0.92029 0.93892 0.85518 -0.00202 -0.06034 0.25510 1.17420 0.81376 0.75715 0.42332 0.90260 0.92008 0.81435 -0.04322 0.04291 0.24019 1.17419 0.81366 0.76735 0.37094 0.95584 0.88032 0.83125 -0.00235 0.07274 0.23399 1.17438 0.81368 0.77930 0.31899 0.96942 0.76999 0.81273 -0.07630 0.02477 0.16527 1.17434 0.81388 0.78656 0.18096 0.92165 0.85071 0.78832 0.09287 0.11538 0.15063 1.17428 0.81383 0.75558 0.40412 0.86038 0.84117 0.93585 -0.00391 0.05646 -0.21431 1.17433 0.81405 0.76726 0.26965 0.83148 0.90790 0.85893 -0.12727 -0.11463 0.11486 1.17408 0.81430 0.72405 0.71958 0.86754 0.96484 0.94897 0.14424 0.22261 0.21707 1.17436 0.81397 0.75367 0.53980 0.86206 0.83215 0.93831 0.14954 0.16484 0.17552 1.17436 0.81396 0.75363 0.53849 0.86136 0.83161 0.93956 0.14777 0.16001 0.18244 1.17432 0.81404 0.75455 0.52395 0.90735 0.93939 0.79751 0.03217 0.18392 0.21929 1.17433 0.81404 0.75405 0.52833 0.94492 0.89708 0.79969 0.13174 0.10606 0.22557 1.17438 0.81410 0.75587 0.51363 0.85529 0.82595 0.94411 0.11113 0.14110 0.09786 1.17438 0.81410 0.75588 0.51325 0.85580 0.82648 0.94304 0.11439 0.14616 0.08978 1.17437 0.81409 0.75566 0.52046 0.92776 0.90128 0.79775 0.11168 0.02805 0.20932 1.17437 0.81411 0.75561 0.51296 0.90925 0.92029 0.79755 -0.03701 0.16462 0.20899 1.17439 0.81412 0.75648 0.52396 0.86888 0.83423 0.92018 0.18110 0.20151 -0.03513 1.17438 0.81412 0.75675 0.51708 0.93024 0.90334 0.79135 0.12139 0.05395 0.18152 0.50761 0.23012 0.50738 0.22886 0.50794 0.23054 0.51879 0.22528 0.51878 0.22585 0.51410 0.20638 0.51447 0.21358 0.51972 0.24076 0.51969 0.24103 0.51949 0.24458 0.51990 0.24622 0.51971 0.24018 0.52032 0.24500 4.8943 -4.7958 0.5964 6.8782 -108.8508 -147.7618 -125.0115 5.9556 -2.8262 4.9580 18.3573 -20.5538 2.1965 5.9556 -2.8262 4.9580 -2.6956 -94.8977 -0.7725 26.5283 -47.6422 22.0319 21.7077 -1.3547 -2.7377 -13.0298 -6210.7814 -3469.9779 -417.6833 39.1184 -114.7691 26.0543 33.7307 8.3655 -11.8912 -1476.6234 -1198.7223 -572.5808 42.5862 19.8962 -61.1287 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 0 290.21149999999983 AuxInfo=1/0/N:13,22,23,18,19,20,21,14,15,16,17,9,11,12,6,7,8,10,4,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:36OO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s1s6;s2s3s8;s7;s3;s9;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.340578 0.000000 4.556858 2.379380 0.000000 4.600728 3.672073 1.401625 0.000000 1.467275 2.950269 3.694396 4.162114 0.000000 2.263201 3.734360 2.794002 2.421562 2.347121 0.000000 3.708543 4.187132 2.383078 1.336832 3.677250 1.452578 0.000000 2.206235 2.429704 2.411054 2.813907 1.356568 1.445819 2.484969 0.000000 1.399648 4.684929 4.155225 3.788864 2.358278 1.400599 2.652836 2.259219 0.000000 3.645609 1.259753 1.440862 2.528338 2.493536 2.566404 2.930684 1.475941 3.677679 0.000000 4.641654 5.664834 3.706214 2.386062 4.948991 2.603088 1.489097 3.886749 3.332265 4.412798 0.000000 5.971609 2.901601 1.456959 2.379480 4.988127 4.243155 3.637478 3.789502 5.609920 2.528057 4.748169 0.000000 2.443497 6.175633 5.464081 4.841484 3.733198 2.691754 3.549694 3.748319 1.493310 5.141551 3.636044 6.897516 0.000000 5.862819 6.460563 4.251275 2.876965 6.096985 3.793366 2.518077 4.961174 4.567782 5.241596 1.420666 4.975855 4.768779 0.000000 4.772467 6.529597 4.820271 3.598208 5.369515 3.159648 2.534245 4.530335 3.426008 5.304866 1.420760 5.936397 3.297297 2.448124 0.000000 6.582439 2.850844 2.501761 3.654076 5.414329 5.185241 4.822569 4.434255 6.460173 3.023298 6.024856 1.416995 7.820588 6.222271 7.238758 0.000000 6.971141 4.202868 2.473399 2.742462 6.129523 5.004889 4.058931 4.847525 6.405443 3.742215 4.812717 1.417088 7.558938 4.796293 5.962266 2.456746 0.000000 6.935958 7.847597 5.631577 4.242868 7.337253 5.001285 3.815422 6.265536 5.570422 6.622986 2.457123 6.283864 5.451897 1.410098 2.824166 7.547765 5.928779 0.000000 6.046615 7.905775 6.073037 4.761785 6.748111 4.542406 3.827745 5.932712 4.684316 6.674542 2.458739 7.068370 4.230914 2.825045 1.411890 8.405215 6.904576 2.445752 0.000000 7.992564 4.128657 3.784759 4.776380 6.811543 6.537263 6.035899 5.834937 7.840980 4.410446 7.109825 2.441838 9.177353 7.127695 8.349581 1.411672 2.821909 8.365034 9.427041 0.000000 8.313332 5.150361 3.767906 4.127353 7.389020 6.396488 5.450204 6.153112 7.796284 4.928629 6.124649 2.445480 8.956865 5.934088 7.278922 2.829778 1.409983 6.951179 8.127411 2.440209 0.000000 7.018917 8.489821 6.419002 5.026599 7.622299 5.309774 4.332016 6.680390 5.623002 7.245334 2.843473 7.223872 5.228004 2.450180 2.449904 8.546608 6.897605 1.415424 1.414048 9.440706 7.990133 0.000000 8.770240 5.129082 4.287603 4.977103 7.691084 7.063282 6.308443 6.577117 8.435900 5.207066 7.164001 2.831072 9.692564 7.015633 8.378520 2.456610 2.451696 8.114200 9.316110 1.413073 1.414070 9.205572 0.000000 2.926046 6.702230 6.050501 5.401031 4.228959 3.293222 4.097437 4.309310 2.159941 5.702137 4.047807 7.481592 1.106252 5.269881 3.340298 8.473785 8.056670 5.811871 4.148476 9.821289 9.465907 5.340935 10.274272 0.000000 2.575214 6.633871 6.163643 5.667344 3.975066 3.448945 4.434223 4.273631 2.136584 5.700879 4.601093 7.595332 1.103276 5.622981 4.345934 8.389650 8.370851 6.287299 5.182442 9.767525 9.751372 6.097144 10.389840 1.781070 0.000000 3.347904 6.601417 5.506882 4.655001 4.476452 2.927907 3.347210 4.210771 2.145894 5.462569 3.049273 6.870871 1.100259 3.986511 2.721420 7.875868 7.391064 4.523386 3.466280 9.174868 8.765199 4.305848 9.579963 1.784802 1.796718 0.000000 6.140332 6.147837 3.866435 2.626478 6.170748 4.021080 2.708786 4.967055 4.965652 4.999605 2.170813 4.375414 5.372629 1.094499 3.434689 5.520579 4.195602 2.183157 3.919434 6.338447 5.235328 3.446640 6.228064 6.008110 6.141911 4.655573 0.000000 4.179596 6.291897 4.920005 3.904635 4.857292 2.923473 2.754676 4.200638 2.955043 5.134026 2.183730 6.146761 2.845348 3.442797 1.095763 7.405791 6.308207 3.919239 2.173738 8.588584 7.668966 3.439537 8.714371 2.621845 3.938655 2.621554 4.340513 0.000000 6.144077 2.303367 2.741024 4.034582 4.888204 5.083367 5.013936 4.120176 6.226750 2.757014 6.342705 2.184051 7.630937 6.669871 7.521961 1.090397 3.447895 8.046823 8.766484 2.173043 3.920097 9.002600 3.441693 8.327922 8.080691 7.795138 6.006161 7.596302 0.000000 6.836932 4.700877 2.671260 2.404679 6.185280 4.724238 3.590787 4.852668 6.097897 4.008941 4.086087 2.170893 7.119211 4.046553 5.143587 3.440156 1.092211 5.078900 5.987808 3.913952 2.183342 5.967895 3.446487 7.533005 8.015635 6.871303 3.605350 5.548239 4.343454 0.000000 7.887195 8.555095 6.266403 4.922855 8.234124 5.926098 4.689423 7.126802 6.541618 7.363696 3.447063 6.737389 6.428316 2.172782 3.919601 7.936670 6.265617 1.095438 3.439474 8.620816 7.125068 2.180320 8.270264 6.844323 7.198900 5.460345 2.513784 5.014618 8.495166 5.459625 0.000000 6.460349 8.646750 6.957004 5.700756 7.284941 5.229158 4.705938 6.600853 5.165855 7.443440 3.448375 7.995429 4.515049 3.920446 2.174132 9.339181 7.835922 3.440217 1.095526 10.382157 9.063435 2.179997 10.270764 4.178464 5.423135 3.857863 5.014760 2.497206 9.675438 6.897252 4.347350 0.000000 8.601758 4.586883 4.664622 5.744418 7.349458 7.335627 6.957660 6.507846 8.579463 5.079193 8.087836 3.430372 9.945417 8.114095 9.338252 2.166470 3.917216 9.366839 10.444523 1.095332 3.435880 10.463940 2.179444 10.624342 10.459141 9.991456 7.292989 9.548153 2.488969 5.009209 9.601186 11.402525 0.000000 9.126948 6.157522 4.640192 4.765394 8.283272 7.111123 6.035743 7.010051 8.506581 5.866170 6.495985 3.434997 9.580873 6.171382 7.576432 3.925277 2.168436 7.013390 8.274013 3.436216 1.095521 8.029566 2.181004 10.033203 10.432580 9.313885 5.519746 8.033283 5.015593 2.509386 7.089485 9.184007 4.346543 0.000000 8.015565 9.581289 7.490376 6.093170 8.680756 6.384075 5.427443 7.766166 6.620246 8.338719 3.938937 8.241825 6.088565 3.442902 3.442641 9.566862 7.830240 2.182703 2.180811 10.407564 8.849889 1.095466 10.097087 6.124317 6.902029 5.138389 4.353770 4.343546 10.054438 6.872768 2.514427 2.513434 11.436965 8.797391 0.000000 9.857688 6.124568 5.382929 6.039525 8.757855 8.156667 7.374763 7.663769 9.530294 6.278731 8.171902 3.926407 10.779581 7.938374 9.383272 3.448137 3.444462 8.965553 10.264940 2.181539 2.182726 10.083741 1.095343 11.360167 11.476444 10.646200 7.122221 9.747537 4.344648 4.354165 9.036151 11.220390 2.515642 2.517954 10.929998 0.000000 0.3643775 0.1936790 0.1304756 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= 250 250 250 250 250 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11650 LenP2D= 37315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.83D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 249 249 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1006.63670878590 -1006.01058124348 0.626127542418 -1006.62646266389 -0.615881420409 -1006.95025252364 -0.323789859758 -1006.97636088518 -0.026108361535 -1007.02313222368 -0.046771338506 -1007.02675635521 -0.003624131528 -1007.02705745636 -0.000301101143 -1007.02711836696 -0.000060910603 -1007.02713089787 -0.000012530907 -1007.02705136819 0.000079529678 -1007.02705059637 0.000000771821 -1007.02705186478 -0.000001268415 -1007.02705191619 -0.000000051413 -1007.02705198927 -0.000000073076 -1007.02705199491 -0.000000005641 -1007.02705199530 -0.000000000388 -1007.02705199537 -0.000000000072 -1007.02705199538 -0.000000000005 -1007.02705200 19 1.003791866673e+03 -5.898989836765e+03 2.111589265161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 4160749568 MDV= 3619440899 LenX= 3619440899 LenY= 3619374922 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92555093e+00 -1.88681810e+00 2.34642450e-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 8 8 7 7 7 6 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 0.017069416 0.015747230 0.000975117 -0.054360191 0.023642070 -0.003928000 0.010962934 -0.007069802 0.003372429 -0.024063764 -0.029594673 -0.001540398 -0.037987849 0.034003396 -0.001864466 0.015549911 -0.016769670 0.002654144 0.008004828 0.014826973 0.000516946 -0.007754523 -0.003645689 -0.000823226 0.036891409 -0.008692982 0.000092553 0.016265181 -0.005820279 -0.000041203 -0.010991221 0.001899615 0.000136107 0.009720004 0.012099499 -0.002568949 0.010480633 0.000123011 0.000340265 -0.000234993 0.001720452 0.012217267 -0.000039682 0.001450489 -0.012414847 -0.006572158 0.013882359 0.011570414 0.008373480 -0.013536769 -0.010604302 0.004341783 -0.002944611 0.009963719 0.004855136 -0.003458463 -0.009637068 -0.005689936 0.001337640 0.002267761 -0.000455418 -0.005731664 -0.001785805 0.010062694 -0.008441849 0.000155512 -0.013782567 -0.007138662 0.000550791 0.003410900 -0.005685561 -0.003147900 0.000557960 0.005268255 -0.000045626 0.003115818 -0.005340892 0.003994579 -0.004080292 0.002240203 0.004261596 -0.003782565 0.002267491 -0.004474665 0.003693549 0.005304828 -0.001424696 0.006572614 0.002223643 0.000778003 0.002070610 -0.002085100 0.005704694 0.002262141 -0.002229483 -0.005551635 -0.004133064 0.003396205 0.002638097 0.000568482 -0.005557957 -0.002577808 0.005012804 -0.004378344 0.000136779 -0.005914063 -0.003310908 0.000103819 0.054360191 0.011287056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.05305546288 -1007.05306845941 -0.000012996527 -1007.05306822827 0.000000231138 -1007.05306852253 -0.000000294260 -1007.05306854552 -0.000000022989 -1007.05306855470 -0.000000009173 -1007.05306855504 -0.000000000349 -1007.05306855506 -0.000000000017 -1007.05306855507 -0.000000000009 -1007.05306856 9 1.002223221845e+03 -5.848332941076e+03 2.087259735098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 4160749568 MDV= 3619440899 LenX= 3619440899 LenY= 3619374922 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.872643 -18.758219 -14.099094 -14.076891 -14.057802 -10.030771 -10.010541 -9.981208 -9.972080 -9.958113 -9.957120 -9.941160 -9.933918 -9.928668 -9.926555 -9.925925 -9.924333 -9.923184 -9.910946 -9.909876 -9.909828 -9.909561 -9.909384 -1.064296 -0.985495 -0.944594 -0.833943 -0.824141 -0.792811 -0.774214 -0.765682 -0.707011 -0.694747 -0.694091 -0.684963 -0.679901 -0.639760 -0.617375 -0.578962 -0.567292 -0.556743 -0.551030 -0.533056 -0.511618 -0.499103 -0.484266 -0.470303 -0.451164 -0.442922 -0.435249 -0.425558 -0.419224 -0.413688 -0.400358 -0.397061 -0.394104 -0.390406 -0.389626 -0.384140 -0.377171 -0.368787 -0.359970 -0.355056 -0.340924 -0.332111 -0.328554 -0.322614 -0.319607 -0.308970 -0.301129 -0.279534 -0.269102 -0.268731 -0.252294 -0.245713 -0.237390 -0.229700 -0.219381 -0.201126 -0.114830 -0.091934 -0.061651 -0.056154 -0.039631 -0.034026 -0.017294 -0.008343 0.059159 0.065130 0.070188 0.079434 0.085332 0.092836 0.100408 0.102588 0.108114 0.117714 0.122125 0.126019 0.129679 0.132739 0.137831 0.153823 0.154792 0.157759 0.162510 0.166115 0.172796 0.182833 0.186688 0.193562 0.195037 0.210743 0.218236 0.223300 0.226638 0.238049 0.249964 0.252316 0.254552 0.262883 0.264056 0.267103 0.273998 0.277366 0.283801 0.291068 0.296640 0.301644 0.311391 0.314076 0.324852 0.328005 0.334155 0.337521 0.345345 0.349451 0.352087 0.354721 0.357319 0.364813 0.367335 0.371303 0.376791 0.379944 0.383079 0.391120 0.399995 0.401548 0.403927 0.408381 0.413524 0.416672 0.425344 0.434933 0.438795 0.449872 0.458407 0.465680 0.468516 0.472817 0.473814 0.486312 0.499283 0.503158 0.511300 0.514704 0.528155 0.551236 0.555075 0.571644 0.586525 0.596047 0.600479 0.612138 0.613566 0.619714 0.623729 0.641054 0.648664 0.662249 0.668678 0.677243 0.685056 0.696683 0.706790 0.717616 0.744166 0.765769 0.777530 0.816401 0.821208 0.834604 0.857727 0.868029 0.894389 0.903668 0.906771 0.910779 0.915831 0.931724 0.941227 0.958888 0.962460 0.976960 1.000147 1.022654 1.028271 1.035950 1.040545 1.050433 1.070108 1.105287 1.110762 1.116623 1.139648 1.144932 1.154170 1.160798 1.190157 1.192691 1.234018 1.269869 1.279724 1.316481 1.334998 1.411308 1.442449 1.480116 1.496935 1.509163 1.659261 1.710543 22.254811 22.315100 22.420073 22.501446 22.535841 22.540573 22.547161 22.555907 22.586414 22.619321 22.624160 22.631034 22.660760 22.669794 22.680851 22.732127 22.759685 22.768664 31.466983 31.477804 31.531952 41.447219 41.552828 29.115795 29.116812 22.046092 22.047527 22.045492 15.955641 15.954600 15.952672 15.949318 15.950769 15.956511 15.953806 15.954892 15.954295 15.955657 15.956105 15.955589 15.954512 15.955685 15.953773 15.956281 15.955228 15.955547 2.399539 2.200816 2.378165 2.006207 2.003186 1.549633 1.640692 1.839913 1.654633 1.668148 1.633649 1.660924 1.636685 1.776432 1.749345 1.629294 1.509119 1.573829 1.643803 1.663324 1.497957 1.464446 1.230287 1.476925 1.250284 1.385243 1.440004 1.345653 1.449164 1.471002 1.361752 1.403523 1.244366 1.400020 1.353693 1.341946 1.301825 1.988284 2.349519 1.308210 1.338057 1.161339 1.418634 1.456601 1.364677 1.362838 1.580523 2.120258 2.027981 1.765526 1.346820 1.170666 1.318809 1.245869 2.276694 1.722279 2.077741 1.859279 1.614530 1.415852 1.409061 1.668436 2.029334 2.915697 2.099529 1.698713 1.892188 2.092664 1.388818 1.689344 1.805167 1.758577 1.171691 1.261806 1.482811 1.215178 1.367005 1.288273 1.280987 1.612473 1.365066 1.462327 1.508378 1.403917 1.441775 1.700629 1.762341 1.904460 1.182424 1.331782 1.182078 1.455864 1.254088 1.270066 1.735681 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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0.25480 0.51568 0.25629 0.51525 0.24974 0.51557 0.25385 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 O O N N N C 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 -0.198012 -0.207086 -0.331278 -0.037005 0.015170 0.013557 0.006993 -0.070219 0.253481 0.139398 0.338956 0.474139 -0.779650 -0.380357 -0.383957 -0.334837 -0.363460 -0.230224 -0.239834 -0.226488 -0.214818 -0.238435 -0.243550 0.252689 0.262606 0.271477 0.263425 0.242154 0.281602 0.272262 0.233720 0.234158 0.229808 0.228029 0.235009 0.230577 0.00000 1.94519101e+00 -1.79625448e+00 4.83862551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9442 -4.5656 1.2299 6.8412 -108.2770 -142.3001 -132.1803 8.3597 -7.7131 3.4081 19.3088 -14.7143 -4.5945 8.3597 -7.7131 3.4081 18.6917 -113.2744 9.4566 27.0549 -32.4669 13.1460 10.8424 6.2848 34.2480 -14.8392 -6118.7115 -3686.7238 -383.5222 63.6841 -95.7213 -33.2389 215.2364 172.4945 181.2290 -1523.1492 -1238.9973 -639.4105 102.9408 93.5080 -28.0564 0 -1007.0530686 6.87E-9 1.833E-5 14.3556367,-10.9397202,-3.4159165,6.2152224,-5.7344657,2.5338441 C01 [X(C18H13N3O2)] 1.945191 -1.7962545 0.4838626 @ 0.000017401 0.000054579 0.000003813 0.000021724 -0.000001588 -0.000002251 -0.000071445 -0.000036596 -0.000007169 0.000018914 0.000008569 -0.000008229 -0.000006364 -0.000040750 -0.000013765 -0.000028292 0.000037195 0.000004823 0.000027738 0.000006756 -0.000008153 -0.000012775 0.000008494 0.000003045 -0.000001537 -0.000101814 -0.000000470 0.000017380 0.000032213 -0.000006599 0.000002301 0.000005986 0.000004950 0.000046583 0.000037360 0.000003520 0.000006209 0.000025736 -0.000009585 -0.000008619 0.000007707 -0.000001022 0.000002950 -0.000005394 0.000000630 -0.000005648 0.000004520 -0.000009825 -0.000019464 -0.000031372 0.000013233 0.000006264 -0.000006021 0.000004208 -0.000003049 0.000004696 -0.000001922 -0.000006481 -0.000012323 -0.000006342 0.000023048 0.000004451 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AuxInfo=1/0/N:13,22,23,18,19,20,21,14,15,16,17,9,11,12,6,7,8,10,4,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:36OO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s1s6;s2s3s8;s7;s3;s9;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000033028 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:13,22,23,18,19,20,21,14,15,16,17,9,11,12,6,7,8,10,4,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:36OO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s1s6;s2s3s8;s7;s3;s9;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31048.inp" -scrdir="/scratch/" chk=000033028-Freq.chk nprocshared=8 mem=31GB #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 000033028 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 16 16 14 14 14 12 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 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 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 2 2 2 0 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 (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| 0.000121 0.000044 0.010460 0.003457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.452660e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1751.7969244347 256 604 256 79 79 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 36 36 36 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 0 290.21149999999983 AuxInfo=1/0/N:13,22,23,18,19,20,21,14,15,16,17,9,11,12,6,7,8,10,4,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:36OO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s1s6;s2s3s8;s7;s3;s9;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.340578 0.000000 4.556858 2.379380 0.000000 4.600728 3.672073 1.401625 0.000000 1.467275 2.950269 3.694395 4.162113 0.000000 2.263201 3.734361 2.794002 2.421562 2.347121 0.000000 3.708543 4.187131 2.383078 1.336832 3.677250 1.452578 0.000000 2.206236 2.429704 2.411053 2.813907 1.356568 1.445819 2.484969 0.000000 1.399648 4.684929 4.155224 3.788864 2.358278 1.400598 2.652836 2.259219 0.000000 3.645609 1.259754 1.440861 2.528337 2.493535 2.566404 2.930684 1.475940 3.677678 0.000000 4.641654 5.664833 3.706214 2.386062 4.948991 2.603088 1.489096 3.886749 3.332265 4.412798 0.000000 5.971610 2.901602 1.456960 2.379480 4.988128 4.243156 3.637478 3.789502 5.609920 2.528058 4.748169 0.000000 2.443497 6.175633 5.464080 4.841484 3.733198 2.691754 3.549694 3.748319 1.493310 5.141550 3.636043 6.897516 0.000000 5.862820 6.460563 4.251275 2.876966 6.096985 3.793366 2.518077 4.961174 4.567782 5.241596 1.420667 4.975855 4.768778 0.000000 4.772468 6.529597 4.820272 3.598209 5.369515 3.159648 2.534246 4.530336 3.426008 5.304866 1.420761 5.936397 3.297296 2.448125 0.000000 6.582439 2.850844 2.501761 3.654076 5.414328 5.185241 4.822568 4.434254 6.460172 3.023298 6.024856 1.416995 7.820587 6.222271 7.238758 0.000000 6.971142 4.202869 2.473400 2.742463 6.129523 5.004889 4.058931 4.847525 6.405443 3.742215 4.812718 1.417088 7.558938 4.796293 5.962267 2.456747 0.000000 6.935959 7.847597 5.631577 4.242868 7.337253 5.001285 3.815421 6.265536 5.570421 6.622985 2.457123 6.283864 5.451897 1.410098 2.824167 7.547765 5.928779 0.000000 6.046616 7.905775 6.073037 4.761785 6.748112 4.542406 3.827745 5.932712 4.684316 6.674542 2.458739 7.068370 4.230913 2.825045 1.411889 8.405215 6.904577 2.445752 0.000000 7.992564 4.128657 3.784759 4.776380 6.811542 6.537263 6.035899 5.834936 7.840979 4.410446 7.109824 2.441838 9.177353 7.127694 8.349581 1.411672 2.821909 8.365033 9.427041 0.000000 8.313332 5.150360 3.767906 4.127352 7.389019 6.396488 5.450203 6.153111 7.796283 4.928629 6.124649 2.445479 8.956864 5.934088 7.278922 2.829778 1.409981 6.951179 8.127411 2.440209 0.000000 7.018917 8.489820 6.419002 5.026599 7.622299 5.309773 4.332015 6.680389 5.623002 7.245333 2.843473 7.223872 5.228004 2.450179 2.449904 8.546607 6.897605 1.415424 1.414048 9.440706 7.990132 0.000000 8.770240 5.129083 4.287604 4.977104 7.691084 7.063283 6.308443 6.577117 8.435900 5.207067 7.164001 2.831072 9.692564 7.015634 8.378521 2.456611 2.451696 8.114200 9.316110 1.413073 1.414070 9.205572 0.000000 2.926046 6.702230 6.050500 5.401031 4.228959 3.293222 4.097437 4.309310 2.159941 5.702137 4.047807 7.481593 1.106252 5.269882 3.340299 8.473785 8.056671 5.811872 4.148477 9.821289 9.465907 5.340936 10.274272 0.000000 2.575214 6.633871 6.163642 5.667344 3.975066 3.448945 4.434223 4.273631 2.136585 5.700879 4.601093 7.595332 1.103277 5.622981 4.345934 8.389649 8.370851 6.287299 5.182442 9.767525 9.751371 6.097144 10.389841 1.781070 0.000000 3.347905 6.601417 5.506882 4.655002 4.476453 2.927907 3.347211 4.210772 2.145894 5.462569 3.049273 6.870872 1.100260 3.986511 2.721420 7.875868 7.391065 4.523386 3.466280 9.174868 8.765199 4.305848 9.579964 1.784802 1.796718 0.000000 6.140332 6.147836 3.866435 2.626478 6.170747 4.021079 2.708785 4.967054 4.965652 4.999604 2.170813 4.375413 5.372629 1.094499 3.434689 5.520579 4.195602 2.183158 3.919434 6.338447 5.235327 3.446639 6.228064 6.008110 6.141910 4.655572 0.000000 4.179597 6.291897 4.920005 3.904635 4.857292 2.923473 2.754676 4.200638 2.955043 5.134025 2.183730 6.146761 2.845348 3.442797 1.095763 7.405791 6.308208 3.919239 2.173738 8.588584 7.668965 3.439536 8.714371 2.621846 3.938655 2.621555 4.340512 0.000000 6.144077 2.303366 2.741024 4.034582 4.888203 5.083367 5.013936 4.120175 6.226749 2.757014 6.342705 2.184051 7.630936 6.669871 7.521961 1.090397 3.447895 8.046823 8.766483 2.173043 3.920098 9.002599 3.441694 8.327921 8.080690 7.795138 6.006161 7.596302 0.000000 6.836932 4.700877 2.671260 2.404679 6.185280 4.724237 3.590786 4.852668 6.097897 4.008941 4.086086 2.170893 7.119210 4.046552 5.143587 3.440156 1.092211 5.078899 5.987807 3.913951 2.183342 5.967895 3.446487 7.533005 8.015635 6.871303 3.605350 5.548238 4.343454 0.000000 7.887196 8.555096 6.266403 4.922856 8.234124 5.926098 4.689423 7.126802 6.541618 7.363696 3.447064 6.737390 6.428316 2.172782 3.919601 7.936670 6.265618 1.095438 3.439473 8.620816 7.125068 2.180319 8.270265 6.844323 7.198900 5.460345 2.513784 5.014618 8.495166 5.459624 0.000000 6.460349 8.646750 6.957004 5.700756 7.284942 5.229158 4.705938 6.600853 5.165855 7.443440 3.448375 7.995429 4.515049 3.920445 2.174132 9.339181 7.835922 3.440217 1.095526 10.382157 9.063435 2.179997 10.270764 4.178465 5.423135 3.857863 5.014760 2.497206 9.675438 6.897252 4.347349 0.000000 8.601757 4.586882 4.664622 5.744418 7.349457 7.335627 6.957660 6.507846 8.579462 5.079193 8.087836 3.430372 9.945416 8.114095 9.338252 2.166469 3.917216 9.366838 10.444522 1.095332 3.435880 10.463939 2.179444 10.624342 10.459140 9.991457 7.292988 9.548152 2.488969 5.009209 9.601187 11.402524 0.000000 9.126947 6.157522 4.640191 4.765394 8.283271 7.111122 6.035743 7.010051 8.506580 5.866169 6.495985 3.434996 9.580872 6.171382 7.576432 3.925277 2.168435 7.013390 8.274013 3.436216 1.095521 8.029565 2.181004 10.033203 10.432579 9.313885 5.519745 8.033282 5.015594 2.509386 7.089485 9.184006 4.346543 0.000000 8.015565 9.581289 7.490376 6.093170 8.680756 6.384075 5.427443 7.766166 6.620246 8.338718 3.938937 8.241825 6.088564 3.442902 3.442640 9.566862 7.830240 2.182703 2.180810 10.407564 8.849888 1.095466 10.097087 6.124318 6.902029 5.138389 4.353771 4.343545 10.054438 6.872768 2.514426 2.513434 11.436965 8.797391 0.000000 9.857688 6.124568 5.382929 6.039525 8.757854 8.156666 7.374762 7.663769 9.530293 6.278731 8.171902 3.926407 10.779580 7.938374 9.383272 3.448137 3.444461 8.965553 10.264940 2.181539 2.182726 10.083740 1.095343 11.360166 11.476444 10.646200 7.122221 9.747537 4.344649 4.354165 9.036151 11.220390 2.515642 2.517954 10.929998 0.000000 C18H13N3O2 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 0 290.21149999999983 AuxInfo=1/0/N:13,22,23,18,19,20,21,14,15,16,17,9,11,12,6,7,8,10,4,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:36OO1NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s1s6;s2s3s8;s7;s3;s9;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3643775 0.1936790 0.1304756 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= 13530 NPrTT= 70647 LenC2= 11650 LenP2D= 37315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.83D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 250 250 250 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1006.67979766797 -1005.99832867511 0.681468992859 -1006.63035563175 -0.632026956637 -1006.73967711002 -0.109321478272 -1007.02298869516 -0.283311585141 -1007.04319717737 -0.020208482204 -1007.05143330098 -0.008236123610 -1007.05278320456 -0.001349903586 -1007.05302959554 -0.000246390977 -1007.05315586787 -0.000126272327 -1007.05318880093 -0.000032933058 -1007.05319129467 -0.000002493746 -1007.05307349456 0.000117800114 -1007.05307366842 -0.000000173859 -1007.05307394489 -0.000000276469 -1007.05307425884 -0.000000313955 -1007.05307427833 -0.000000019490 -1007.05307428004 -0.000000001709 -1007.05307428027 -0.000000000227 -1007.05307428036 -0.000000000092 -1007.05307428037 -0.000000000008 -1007.05307428 21 1.002223170171e+03 -5.848332784284e+03 2.087259615398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796258. IVT= 219234 IEndB= 219234 NGot= 4160749568 MDV= 3619440479 LenX= 3619440479 LenY= 3619374502 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587860. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 9.69D+02 1.53D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 5.20D+02 5.29D+00. 108 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.98D+00 1.56D-01. 108 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.30D-03 2.40D-03. 92 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 3.00D-07 3.26D-05. 19 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.84D-11 3.53D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 5.09D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.110 -2.810 257.422 -13.733 -1.309 112.472 667.122 -23.911 556.300 -39.500 -10.112 203.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2594.200S Tue May 2 23:55:46 2017 -18.87265 -18.75822 -14.09908 -14.07690 -14.05779 -10.03077 -10.01055 -9.98120 -9.97209 -9.95813 -9.95711 -9.94117 -9.93393 -9.92867 -9.92656 -9.92593 -9.92434 -9.92319 -9.91094 -9.90987 -9.90982 -9.90956 -9.90938 -1.06430 -0.98549 -0.94459 -0.83395 -0.82414 -0.79281 -0.77421 -0.76568 -0.70701 -0.69475 -0.69409 -0.68496 -0.67990 -0.63976 -0.61738 -0.57896 -0.56729 -0.55674 -0.55103 -0.53306 -0.51162 -0.49910 -0.48427 -0.47030 -0.45117 -0.44292 -0.43525 -0.42556 -0.41923 -0.41369 -0.40036 -0.39706 -0.39411 -0.39041 -0.38963 -0.38414 -0.37717 -0.36879 -0.35997 -0.35506 -0.34092 -0.33211 -0.32856 -0.32261 -0.31961 -0.30897 -0.30113 -0.27954 -0.26910 -0.26873 -0.25230 -0.24571 -0.23739 -0.22970 -0.21938 -0.20112 -0.11483 -0.09193 -0.06166 -0.05616 -0.03963 -0.03402 -0.01729 -0.00835 0.05915 0.06512 0.07018 0.07943 0.08532 0.09284 0.10042 0.10259 0.10809 0.11771 0.12211 0.12602 0.12968 0.13274 0.13784 0.15382 0.15479 0.15777 0.16252 0.16611 0.17279 0.18283 0.18668 0.19356 0.19506 0.21073 0.21821 0.22330 0.22663 0.23804 0.24997 0.25233 0.25455 0.26287 0.26406 0.26710 0.27398 0.27735 0.28381 0.29103 0.29666 0.30164 0.31138 0.31407 0.32484 0.32801 0.33417 0.33753 0.34533 0.34947 0.35208 0.35473 0.35730 0.36477 0.36733 0.37131 0.37675 0.37998 0.38305 0.39111 0.40000 0.40157 0.40397 0.40840 0.41349 0.41668 0.42535 0.43493 0.43876 0.44988 0.45839 0.46571 0.46851 0.47283 0.47379 0.48631 0.49927 0.50321 0.51131 0.51470 0.52816 0.55121 0.55508 0.57165 0.58651 0.59606 0.60048 0.61213 0.61354 0.61970 0.62373 0.64103 0.64869 0.66226 0.66870 0.67724 0.68509 0.69671 0.70680 0.71761 0.74415 0.76577 0.77755 0.81642 0.82120 0.83461 0.85772 0.86805 0.89442 0.90367 0.90677 0.91076 0.91584 0.93173 0.94122 0.95889 0.96247 0.97694 1.00017 1.02269 1.02825 1.03598 1.04053 1.05045 1.07010 1.10528 1.11077 1.11660 1.13963 1.14495 1.15416 1.16068 1.19013 1.19266 1.23402 1.26985 1.27973 1.31648 1.33502 1.41130 1.44244 1.48010 1.49693 1.50919 1.65926 1.71057 22.25481 22.31510 22.42007 22.50144 22.53584 22.54058 22.54716 22.55591 22.58641 22.61932 22.62415 22.63104 22.66076 22.66980 22.68085 22.73212 22.75968 22.76867 31.46698 31.47781 31.53196 41.44722 41.55283 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 O O N N N C 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 -0.197993 -0.207170 -0.331189 -0.037137 0.015193 0.013620 0.007054 -0.070410 0.253453 0.139611 0.338905 0.474165 -0.779659 -0.380309 -0.384066 -0.334900 -0.363432 -0.230219 -0.239843 -0.226427 -0.214831 -0.238423 -0.243596 0.252704 0.262617 0.271495 0.263446 0.242197 0.281617 0.272260 0.233719 0.234169 0.229772 0.228021 0.234997 0.230590 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 O O N N N C C C C C C C C C C C C C C C C C C -0.197993 -0.207170 -0.331189 -0.037137 0.015193 0.013620 0.007054 -0.070410 0.253453 0.139611 0.338905 0.474165 0.007157 -0.116862 -0.141869 -0.053284 -0.091172 0.003500 -0.005674 0.003345 0.013190 -0.003427 -0.013007 0.00000 1.85490150e+00 -1.91576653e+00 3.64987088e-01 3.41110342e+02 -2.80988795e+00 2.57422091e+02 -1.37333712e+01 -1.30857601e+00 1.12471637e+02 -8.6887 -3.8900 -1.1843 -0.0006 -0.0005 -0.0001 29.4060 37.0815 53.0818 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 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 29.3782 37.0765 53.0740 65.5084 69.9129 97.8350 118.0611 145.1710 155.7161 223.0089 238.1773 248.5161 257.8300 269.7587 301.0650 311.9076 345.7745 383.8231 403.6292 408.8595 426.0559 481.4244 491.8040 529.4396 567.6719 583.3481 604.2223 613.3510 618.1872 628.0798 663.2766 680.0045 687.3916 696.5881 707.8734 729.0093 766.7957 769.6246 780.9842 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