Gaussian 09 GINC-KIMIK2070 CBGUSER 000018886 EM64L-G09RevD.01 25-Apr-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 246.15739999999988 0 1 AuxInfo=1/0/N:19,17,8,9,11,12,16,15,7,10,18,13,14,5,4,6,2,3,1/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34OO1O1NNNCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s7;s1s8;s1s9;s10;s5s13;s5s10;s13;s14;s6s16;s17s18;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s15;s5;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25833.inp" -scrdir="/scratch/" chk=000018886.chk nprocshared=4 mem=3GB #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 000018886 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 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 (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 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 11 12 6 6 7 8 9 14 15 31 18 10 20 21 11 22 23 12 24 25 13 15 26 27 28 29 14 16 17 30 18 32 19 33 19 34 1.4279 1.4281 1.2545 1.2543 1.4614 1.4694 1.4696 1.3767 1.3691 1.0107 1.4208 1.5035 1.097 1.0978 1.526 1.0983 1.0941 1.5261 1.0959 1.0978 1.4073 1.3605 1.097 1.0948 1.0947 1.0969 1.3966 1.409 1.3994 1.0812 1.3995 1.0862 1.3979 1.0848 1.3935 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 14 14 15 2 2 3 4 4 4 10 10 20 4 4 4 11 11 22 4 4 4 12 12 24 7 7 13 1 1 1 8 8 26 1 1 1 9 9 28 10 10 14 5 5 13 5 5 10 13 13 18 14 14 19 6 6 16 17 17 18 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 8 9 9 15 31 31 3 18 18 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 15 15 8 26 27 26 27 27 9 28 29 28 29 29 14 16 16 13 17 17 10 30 30 18 32 32 19 33 33 16 19 19 18 34 34 110.8196 110.7988 110.7917 110.0368 110.172 124.869 124.959 122.0969 118.9479 118.9552 110.5234 110.874 109.8776 110.7004 107.6291 107.1223 109.8234 110.1232 112.898 109.1432 106.9675 107.7696 109.8417 110.3072 110.3025 108.9208 109.3616 108.069 125.6425 124.8588 109.4987 110.3746 109.5443 107.606 111.6723 109.9146 107.6056 110.3874 107.6875 109.4958 109.907 111.6492 107.5938 106.1923 135.0428 118.7649 107.1169 130.2171 122.666 107.0201 120.398 132.5816 119.2047 118.9728 121.8225 117.5475 121.4455 121.007 119.5068 119.7085 120.7847 121.0323 117.2645 121.7032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 15 15 31 31 14 14 31 31 2 2 3 3 4 4 20 20 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 15 15 7 7 13 13 10 10 16 16 10 10 14 14 5 5 13 13 13 13 32 32 14 14 33 33 6 6 16 16 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 15 15 15 15 18 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 26 27 9 28 29 10 20 21 10 20 21 11 22 23 11 22 23 12 24 25 12 24 25 13 17 13 17 10 30 10 30 16 19 16 19 13 15 13 15 13 15 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 14 16 14 16 5 30 5 30 5 17 5 17 18 32 18 32 19 33 19 33 6 19 6 19 18 34 18 34 17 34 17 34 59.7744 -63.5837 179.7125 -59.7294 -179.7155 63.5753 60.0024 -63.1389 178.6364 -177.568 59.2907 -58.934 179.5231 59.3022 -61.2016 56.655 -63.5659 175.9302 -179.4872 60.4396 -58.8701 -56.615 -176.6881 64.0021 0.0138 -179.9865 179.9573 -0.043 -0.0318 179.7913 -179.9753 -0.1522 -179.9946 -0.0096 -0.0073 179.9776 -135.0248 45.0073 -11.7828 168.2493 104.9814 -74.9865 -58.0346 64.0787 -176.5717 62.7794 -175.1073 -55.7577 179.1176 -58.7692 60.5804 57.9397 176.5802 -64.1047 178.8519 -62.5076 56.8075 -63.2443 55.3962 174.7112 179.999 -0.0009 -0.029 179.9711 -179.9903 0.2169 0.0374 -179.7554 0.0091 -179.9907 -179.9911 0.0092 179.9904 -0.0535 -0.0094 179.9467 179.9906 -0.007 -0.0098 179.9927 179.9955 0.0108 0.0407 -179.944 0.0108 -179.9978 -179.9916 -0.0003 -179.9964 0.0126 -0.0117 179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9114 LenP2D= 29799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.40D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00752 0.00775 0.01016 0.01401 0.01426 0.01602 0.01921 0.02009 0.02036 0.02043 0.02054 0.02075 0.02106 0.02132 0.02144 0.02165 0.02359 0.02573 0.03329 0.04055 0.04455 0.04998 0.05100 0.05202 0.05580 0.05691 0.06283 0.06354 0.06583 0.08525 0.08931 0.09007 0.09295 0.09851 0.10020 0.10866 0.11384 0.11674 0.13197 0.13463 0.14204 0.15361 0.15954 0.15979 0.16003 0.16010 0.16316 0.18011 0.21374 0.21921 0.22411 0.23153 0.23650 0.24337 0.24885 0.24993 0.25006 0.25178 0.26867 0.28397 0.29708 0.32314 0.32503 0.33899 0.33953 0.33967 0.34018 0.34036 0.34147 0.34254 0.34279 0.34345 0.34453 0.34752 0.35067 0.35270 0.35427 0.35902 0.36463 0.37421 0.39374 0.40217 0.41157 0.41652 0.42461 0.44262 0.45541 0.45878 0.46177 0.46518 0.48074 0.50831 0.53140 0.79381 0.81649 RFO step: Lambda=-2.67876190D-07. 1 2 3 0.00261525 0.00000260 0.00000000 0.00000133 0.00000040 0.00000040 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 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 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 D92 2.78362 2.78222 2.44520 2.44578 2.80547 2.81199 2.80914 2.63005 2.65910 1.92376 2.79179 2.85455 2.11688 2.09518 2.90266 2.11471 2.08871 2.90587 2.09174 2.11465 2.74632 2.63083 2.10126 2.08311 2.08335 2.10083 2.73285 2.67008 2.67303 2.05496 2.66283 2.06574 2.65064 2.06891 2.69506 2.06451 1.91285 1.95987 1.96077 1.92185 1.91030 2.18902 2.18382 2.15550 2.06252 2.06517 1.96035 1.95111 1.87258 1.90901 1.91479 1.85237 1.91915 1.93705 1.90224 1.90518 1.91624 1.88362 1.91588 1.90285 1.94839 1.91015 1.90057 1.88552 2.21999 2.20354 1.85925 1.94102 1.91370 1.84077 1.91299 1.94087 1.91330 1.94187 1.84167 1.91470 1.93957 1.91118 1.91379 1.87652 2.32842 2.07823 1.86515 2.28027 2.13776 1.91355 2.12830 2.24126 2.05365 2.14478 2.08475 2.05749 2.12244 2.10326 2.06674 2.06568 2.15077 2.08846 2.12273 2.07199 1.00874 -1.10978 3.11467 -1.01153 -3.11691 1.10596 1.25673 -0.89690 -2.92092 -2.84873 1.28082 -0.74320 -3.07943 1.09398 -0.97813 1.00475 -1.10503 3.10605 3.07966 0.98743 -1.09433 -1.00503 -3.09725 1.10417 0.00158 3.13966 -3.12946 0.00861 -0.00275 -3.13265 3.12834 -0.00157 3.13996 -0.00135 -0.00135 3.14053 -2.60613 0.57063 -0.42911 2.74765 1.59605 -1.51037 -1.01255 1.10639 -3.05846 1.11628 -3.04796 -0.92962 -3.10537 -0.98643 1.13191 1.01683 3.06357 -1.10271 3.10460 -1.13185 0.98506 -1.12099 0.92575 3.04266 -3.11372 0.03313 -0.00170 -3.13805 3.11508 -0.03917 0.00270 3.13164 0.00008 -3.13835 3.13731 -0.00112 3.13492 -0.00786 -0.00094 3.13946 -3.13569 0.00513 0.00192 -3.14045 -3.13904 0.00224 0.00369 -3.13820 -0.00065 3.14091 -3.14147 0.00008 3.13983 -0.00173 -0.00146 3.14017 -0.00008 -0.00008 0.00019 0.00018 0.00001 0.00004 0.00010 -0.00004 0.00006 0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00006 0.00000 0.00001 0.00000 0.00001 0.00002 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00004 -0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00004 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 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2.44547 2.44603 2.80541 2.81211 2.80944 2.62998 2.65928 1.92377 2.79174 2.85438 2.11700 2.09524 2.90279 2.11481 2.08872 2.90594 2.09176 2.11468 2.74648 2.63081 2.10134 2.08312 2.08337 2.10093 2.73299 2.66998 2.67304 2.05498 2.66286 2.06576 2.65065 2.06894 2.69513 2.06452 1.91306 1.96009 1.96041 1.92165 1.91034 2.18911 2.18368 2.15554 2.06253 2.06511 1.96052 1.95117 1.87251 1.90890 1.91484 1.85226 1.91905 1.93713 1.90213 1.90528 1.91628 1.88362 1.91595 1.90284 1.94822 1.91000 1.90075 1.88559 2.21979 2.20372 1.85924 1.94122 1.91384 1.84091 1.91275 1.94063 1.91332 1.94212 1.84180 1.91479 1.93944 1.91091 1.91374 1.87651 2.32825 2.07841 1.86514 2.28047 2.13757 1.91354 2.12827 2.24132 2.05356 2.14492 2.08470 2.05759 2.12253 2.10307 2.06671 2.06566 2.15081 2.08843 2.12291 2.07185 1.00844 -1.11001 3.11428 -1.01096 -3.11641 1.10641 1.25659 -0.89707 -2.92094 -2.84925 1.28027 -0.74359 -3.07978 1.09352 -0.97857 1.00486 -1.10502 3.10607 3.07986 0.98778 -1.09396 -1.00496 -3.09704 1.10441 0.00051 3.13913 -3.12994 0.00867 -0.00182 -3.13305 3.12867 -0.00255 3.13970 -0.00159 -0.00179 3.14010 -2.60917 0.56804 -0.43203 2.74518 1.59296 -1.51302 -1.01265 1.10643 -3.05871 1.11628 -3.04782 -0.92978 -3.10529 -0.98620 1.13184 1.01643 3.06341 -1.10320 3.10413 -1.13207 0.98450 -1.12135 0.92563 3.04220 -3.11363 0.03337 -0.00198 -3.13817 3.11433 -0.03849 0.00233 3.13269 0.00091 -3.13801 3.13800 -0.00091 3.13467 -0.00781 -0.00102 3.13969 -3.13651 0.00467 0.00170 -3.14030 -3.13908 0.00220 0.00337 -3.13854 -0.00056 3.14109 3.14144 -0.00010 3.13986 -0.00179 -0.00142 3.14012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000028 0.009177 0.002615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.906992e-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 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 11 12 6 6 7 8 9 14 15 31 18 10 20 21 11 22 23 12 24 25 13 15 26 27 28 29 14 16 17 30 18 32 19 33 19 34 1.473 1.4723 1.2939 1.2942 1.4846 1.488 1.4865 1.3918 1.4071 1.018 1.4774 1.5106 1.1202 1.1087 1.536 1.1191 1.1053 1.5377 1.1069 1.119 1.4533 1.3922 1.1119 1.1023 1.1025 1.1117 1.4462 1.4129 1.4145 1.0874 1.4091 1.0931 1.4027 1.0948 1.4262 1.0925 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 7 8 14 14 15 2 2 3 4 4 4 10 10 20 4 4 4 11 11 22 4 4 4 12 12 24 7 7 13 1 1 1 8 8 26 1 1 1 9 9 28 10 10 14 5 5 13 5 5 10 13 13 18 14 14 19 6 6 16 17 17 18 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 8 9 9 15 31 31 3 18 18 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 15 15 8 26 27 26 27 27 9 28 29 28 29 29 14 16 16 13 17 17 10 30 30 18 32 32 19 33 33 16 19 19 18 34 34 109.5984 112.2921 112.344 110.1138 109.452 125.4214 125.1236 123.501 118.1734 118.3255 112.3198 111.7902 107.2911 109.3782 109.7093 106.1333 109.9592 110.985 108.9903 109.1588 109.7927 107.9234 109.7716 109.0252 111.6344 109.4434 108.8946 108.0326 127.1958 126.2533 106.5272 111.2123 109.6468 105.4684 109.606 111.2035 109.6241 111.2611 105.52 109.7041 111.1291 109.5025 109.6523 107.5169 133.4086 119.0739 106.8652 130.6499 122.4846 109.6385 121.9427 128.4149 117.6656 122.8871 119.4473 117.8855 121.6067 120.5077 118.4152 118.3548 123.2301 119.6602 121.6233 118.7165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 15 15 31 31 14 14 31 31 2 2 3 3 4 4 20 20 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 15 15 7 7 13 13 10 10 16 16 10 10 14 14 5 5 13 13 13 13 32 32 14 14 33 33 6 6 16 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 15 15 15 15 18 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 26 27 9 28 29 10 20 21 10 20 21 11 22 23 11 22 23 12 24 25 12 24 25 13 17 13 17 10 30 10 30 16 19 16 19 13 15 13 15 13 15 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 14 16 14 16 5 30 5 30 5 17 5 17 18 32 18 32 19 33 19 33 6 19 6 19 18 34 18 34 17 34 17 57.7967 -63.5858 178.4575 -57.9563 -178.5861 63.3666 72.0055 -51.3886 -167.3564 -163.2204 73.3855 -42.5822 -176.4383 62.6806 -56.0425 57.5677 -63.3134 177.9635 176.4513 56.5758 -62.7006 -57.584 -177.4595 63.2641 0.0907 179.8893 -179.305 0.4936 -0.1574 -179.4878 179.2405 -0.0898 179.9062 -0.0773 -0.0775 179.939 -149.32 32.6948 -24.586 157.4288 91.4471 -86.538 -58.015 63.3913 -175.2367 63.9582 -174.6355 -53.2635 -177.9247 -56.5183 64.8537 58.2601 175.5297 -63.1806 177.8803 -64.8501 56.4397 -64.2281 53.0416 174.3313 -178.4029 1.898 -0.0976 -179.7968 178.4808 -2.2444 0.1549 179.4297 0.0046 -179.8142 179.7545 -0.0643 179.6178 -0.4502 -0.0539 179.8781 -179.6616 0.2939 0.1098 -179.9346 -179.854 0.1286 0.2116 -179.8058 -0.037 179.9609 180.0069 0.0048 179.8989 -0.099 -0.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15739999999988 AuxInfo=1/0/N:19,17,8,9,11,12,16,15,7,10,18,13,14,5,4,6,2,3,1/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34OO1O1NNNCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s7;s1s8;s1s9;s10;s5s13;s5s10;s13;s14;s6s16;s17s18;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s15;s5;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.961038 0.000000 8.548044 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2.736804 3.573918 2.177124 3.301107 4.437533 5.448311 4.294355 4.881277 6.612909 6.123519 6.897071 2.525014 3.690085 0.000000 3.433853 7.793769 6.775920 2.122817 3.882896 6.715456 2.680971 1.105296 3.394280 2.717657 2.175044 3.858538 3.632095 4.245145 2.946569 4.492293 5.453753 5.610350 6.037846 2.951794 3.727250 1.798680 0.000000 3.433409 9.490687 7.907235 2.123157 5.875191 8.235943 2.685911 3.396201 1.106904 3.980836 3.860945 2.173248 5.271992 6.282111 4.505270 5.932599 7.636142 7.324514 8.084773 3.230896 2.297136 3.751153 4.225954 0.000000 2.768487 9.160978 7.384219 2.165311 6.363704 7.878031 2.779585 2.745664 1.119024 4.238447 3.306934 2.175146 5.349842 6.540900 5.055508 5.744848 7.820953 7.143669 8.075239 2.730153 2.902078 2.568229 3.756968 1.801200 0.000000 2.123116 10.211055 9.133202 2.753782 5.367704 9.112171 4.110993 2.177608 3.287879 4.482128 1.111938 2.684605 5.737267 6.182896 4.231534 6.767543 7.491429 7.949588 8.285425 4.689400 4.789603 3.098605 2.488128 4.083617 3.999209 0.000000 2.061818 10.137674 8.940292 3.441499 6.257486 9.045878 4.646959 2.190731 3.851506 5.145466 1.102335 3.333168 6.173498 6.780434 5.237960 6.929742 7.969145 8.068127 8.547942 4.816112 5.502150 2.484569 2.561417 4.892548 4.091095 1.809658 0.000000 2.061958 11.456270 9.799879 3.438968 7.617737 10.192633 4.646605 3.849915 2.191394 5.888413 3.333940 1.102462 7.230263 8.172627 6.221139 7.911038 9.552406 9.306691 10.056669 4.984541 4.675189 4.087370 4.891034 2.557567 2.479461 3.670704 4.112355 0.000000 2.123027 11.015430 9.645903 2.747480 6.336329 9.810650 4.106146 3.281068 2.177597 4.998995 2.683316 1.111714 6.434502 7.122211 4.966185 7.383516 8.531334 8.723366 9.246522 4.789895 4.221985 3.991132 4.078709 2.482842 3.096075 2.479509 3.670111 1.809893 0.000000 5.084784 8.072476 7.471225 2.889311 2.186705 7.105221 2.983945 3.461207 4.136002 2.236515 4.130306 4.700752 3.346332 3.313336 1.087438 4.724109 4.660120 5.707376 5.706694 3.986255 3.385223 4.433493 3.041608 4.257173 5.010432 3.622560 4.930756 5.737109 4.275834 0.000000 7.392817 6.996888 7.151745 5.107747 1.018012 6.371368 4.680579 5.368680 6.493330 3.263591 6.212557 7.193003 3.265899 2.148416 2.159792 4.540663 2.913458 4.899303 4.271737 5.399592 5.123751 6.144255 4.546205 6.617155 7.202636 5.754677 6.752204 8.248830 6.827339 2.569750 0.000000 7.036027 3.958269 2.409688 4.554142 4.485981 2.672221 3.203589 4.853301 5.413844 3.008374 6.389023 6.819822 2.206518 3.478605 4.275317 1.093145 3.984820 2.166821 3.470278 2.565709 3.555842 4.593125 4.622548 5.605878 5.220305 6.854468 6.869037 7.544962 7.265915 5.234993 5.465478 0.000000 9.403680 4.829476 5.794558 6.909277 2.897567 4.665513 6.004772 7.039474 8.304773 4.531869 8.198971 9.293704 3.503932 2.196063 4.224461 3.987576 1.094821 3.444053 2.173765 6.288044 6.449580 7.458201 6.141943 8.450644 8.728340 8.023970 8.586455 10.317443 9.167858 5.083934 2.873629 5.079564 0.000000 10.290292 2.404209 3.961699 7.738076 4.705918 2.674674 6.550547 7.827451 8.998331 5.361704 9.207846 10.209411 3.938452 3.421811 5.691144 3.461533 2.183564 2.173643 1.092491 6.419980 6.955341 7.900289 7.052401 9.163423 9.126659 9.319583 9.530653 11.138987 10.335197 6.734682 5.085861 4.337032 2.531311 0.000000 0.7925481 0.1618144 0.1437341 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8987 LenP2D= 29258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.01D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -892.678799561307 -892.729728705507 -0.050929144199 -890.901590961630 1.828137743877 -892.825589932600 -1.923998970969 -892.981819222529 -0.156229289930 -892.695037316265 0.286781906264 -893.020744972037 -0.325707655772 -893.054861263854 -0.034116291817 -893.057077836555 -0.002216572702 -893.058234256786 -0.001156420230 -893.058275723024 -0.000041466238 -893.058278320247 -0.000002597223 -893.058286597117 -0.000008276870 -893.058285075424 0.000001521693 -893.058287541333 -0.000002465909 -893.058287527229 0.000000014104 -893.058287561615 -0.000000034386 -893.058287606656 -0.000000045041 -893.058287608836 -0.000000002180 -893.058287608963 -0.000000000127 -893.058287608977 -0.000000000014 -893.058287608987 -0.000000000010 -893.058287609 22 8.904163272105e+02 -4.892662427601e+03 1.705306679477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42199920e+00 2.74707020e+00 -2.88681740e-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 8 8 8 7 7 7 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 0.018472451 -0.021436963 0.017326384 -0.049262536 0.011092855 0.017240271 0.024544009 -0.044741208 -0.017326050 0.002376075 0.009838424 -0.003113492 -0.018473061 0.028973685 0.011882313 0.002567437 0.002257619 -0.000263390 -0.006352541 0.014675949 -0.002944332 0.009285164 0.006558867 0.008179975 0.007703746 0.008669634 -0.002151597 0.035091823 -0.041619795 -0.021287543 -0.010731840 0.002772065 0.007972869 0.002337916 -0.004581891 -0.014093937 -0.016369456 -0.021823439 -0.000532101 -0.017304555 0.027251671 0.011055414 0.013062617 0.015487616 -0.002784332 0.013449966 -0.006617212 -0.005296394 -0.003567266 -0.001648019 0.000692254 0.026999256 0.010251577 -0.005720115 -0.015576837 0.029462552 0.011284963 -0.007520611 -0.012583356 0.001133776 0.005357886 -0.002372523 -0.006712521 -0.004393554 -0.012008052 0.004890672 -0.006835698 0.004923849 -0.003646884 -0.001401468 0.002241419 -0.006998310 -0.002045984 -0.013731862 0.001153278 0.000073011 0.011064215 -0.003369564 0.000967307 -0.003712224 0.005278552 0.003764923 -0.005410739 0.000758391 0.000599614 0.010406554 -0.004533914 0.005582502 -0.002762589 -0.001464486 -0.001446493 0.006386836 0.001924002 -0.003197372 -0.006778318 -0.000633177 -0.003689455 0.005247116 0.002227967 -0.004066976 -0.005734312 -0.000128943 0.049262536 0.013588255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -893.082578907593 -893.082645368098 -0.000066460505 -893.082583053341 0.000062314757 -893.082580377394 0.000002675946 -893.082583215515 -0.000002838121 -893.082583747083 -0.000000531568 -893.082583788548 -0.000000041465 -893.082583800394 -0.000000011845 -893.082583801971 -0.000000001578 -893.082583801961 0.000000000010 -893.082583801946 0.000000000015 -893.082583802 11 8.889502698439e+02 -4.822259506837e+03 1.671103516344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787636 -18.787171 -18.762842 -14.199113 -14.070866 -14.005773 -9.968451 -9.965742 -9.952665 -9.944642 -9.944269 -9.941670 -9.934979 -9.934450 -9.932882 -9.930273 -9.929816 -9.926407 -9.923288 -1.096079 -0.940089 -0.936507 -0.924651 -0.851287 -0.805167 -0.748293 -0.729558 -0.704533 -0.690302 -0.661991 -0.643065 -0.601123 -0.592889 -0.579124 -0.548360 -0.524260 -0.510532 -0.508876 -0.475583 -0.461932 -0.456547 -0.455782 -0.436215 -0.431449 -0.425886 -0.420210 -0.415727 -0.409532 -0.403391 -0.396513 -0.382503 -0.376354 -0.368334 -0.358631 -0.352160 -0.347511 -0.325677 -0.323139 -0.321104 -0.311408 -0.271998 -0.261437 -0.255832 -0.246054 -0.232234 -0.226337 -0.208261 -0.206136 -0.181679 -0.125030 -0.069362 -0.024679 -0.002200 0.029663 0.049217 0.063044 0.072714 0.084757 0.094582 0.096474 0.102662 0.104834 0.106327 0.117364 0.121478 0.128958 0.139915 0.141241 0.143548 0.149647 0.155010 0.161322 0.165110 0.168873 0.177307 0.185870 0.186248 0.189432 0.196610 0.201453 0.207552 0.216120 0.224989 0.229527 0.236996 0.253333 0.255679 0.267044 0.285280 0.290663 0.296273 0.302120 0.305092 0.311003 0.316139 0.322582 0.330530 0.336330 0.340530 0.345635 0.350754 0.351965 0.360062 0.369439 0.372166 0.377158 0.386164 0.391510 0.395787 0.400384 0.402719 0.428906 0.445559 0.449289 0.459162 0.467139 0.470458 0.486710 0.494050 0.504585 0.512393 0.533720 0.559206 0.566603 0.573517 0.582218 0.588959 0.597557 0.615855 0.632826 0.652641 0.670648 0.686212 0.693126 0.705235 0.731256 0.742313 0.747974 0.784510 0.805106 0.808506 0.833298 0.848355 0.862239 0.881708 0.890257 0.897277 0.901669 0.912495 0.921747 0.938365 0.953614 0.961350 0.979523 0.998250 1.007184 1.019792 1.056627 1.072281 1.094526 1.103186 1.108990 1.122274 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0.01169 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13243 0.85934 0.95038 0.90175 1.18751 1.24064 0.97175 0.39303 0.41826 0.18938 1.13275 0.85884 0.98997 0.92928 0.89979 1.34410 1.04416 0.20558 0.44491 0.37003 1.13275 0.85884 0.98985 0.92811 1.29294 0.95591 1.04017 0.41688 0.23775 0.36701 1.15943 0.83086 0.83215 0.76141 0.90483 1.19025 0.90643 0.08567 0.39103 0.04290 1.15913 0.83115 0.82662 0.72975 0.98012 1.00468 1.13628 0.12636 0.17386 0.43755 1.15967 0.83046 0.89336 0.65461 0.96803 0.98032 0.95866 0.10830 0.13544 0.29754 1.17430 0.81413 0.72730 0.68617 0.81093 0.91153 0.92650 0.04880 0.18983 0.17739 1.17432 0.81419 0.73273 0.61838 0.90956 0.93610 0.79421 0.09505 0.20424 0.06537 1.17432 0.81420 0.73372 0.61096 0.84254 0.89298 0.90122 0.03557 0.17757 0.15946 1.17430 0.81392 0.74607 0.38666 0.89131 0.89659 0.82669 -0.20055 -0.13345 0.22468 1.17441 0.81415 0.74465 0.61297 0.80159 0.88449 0.90052 0.06806 0.15785 0.16357 1.17441 0.81414 0.74375 0.61676 0.91492 0.95508 0.71668 0.13410 0.19169 0.05900 1.17429 0.81378 0.74559 0.51864 0.91244 0.90155 0.81500 -0.07511 -0.13767 0.20574 1.17434 0.81393 0.76184 0.31690 0.89654 0.86692 0.82583 -0.08956 -0.00147 0.17912 1.17436 0.81409 0.75178 0.55021 0.87326 0.89981 0.81846 0.16630 0.12405 0.23384 1.17434 0.81393 0.74906 0.60270 0.90395 0.95848 0.76049 0.19258 0.20122 0.21303 1.17432 0.81415 0.74544 0.54052 0.89851 0.93663 0.79956 0.00201 0.15092 0.24389 1.17436 0.81396 0.76299 0.37209 0.87471 0.83773 0.86688 -0.14993 -0.14357 0.20008 1.17437 0.81407 0.75168 0.57535 0.95828 0.88819 0.76976 0.14483 0.08582 0.22008 0.51114 0.28456 0.51193 0.26263 0.50929 0.28999 0.51282 0.26211 0.51363 0.27384 0.50959 0.29640 0.51218 0.30006 0.51550 0.26659 0.51558 0.26776 0.51220 0.29719 0.51034 0.19849 0.49188 0.19339 0.50630 0.20319 0.51323 0.24730 0.50668 0.20844 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 O O O N N N 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 -0.244466 -0.219411 -0.220207 -0.104958 -0.405497 0.013617 -0.466857 -0.344145 -0.342518 0.373767 -0.322245 -0.320528 0.125739 0.255624 -0.406175 -0.569774 -0.305952 0.390688 -0.382442 0.204293 0.225440 0.200711 0.225075 0.212527 0.194006 0.187752 0.217906 0.216663 0.190612 0.291163 0.314727 0.290514 0.239468 0.284880 0.00000 1.51725486e+00 2.54362826e+00 -1.66234556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8565 6.4653 -0.4225 7.5399 -146.6405 -103.2164 -109.1266 -14.6166 -8.6857 4.9408 -26.9793 16.4448 10.5346 -14.6166 -8.6857 4.9408 37.6164 88.6194 6.3899 11.3874 108.6141 -40.5000 4.7506 -7.7775 11.4130 11.7470 -8875.4763 -1192.2483 -442.7011 -187.7072 -360.1602 -75.3433 -22.4567 -36.4288 -48.8460 -1614.3621 -1287.8382 -317.8718 73.7782 -65.4384 28.4749 0 -893.0825838 7.384E-9 5.383E-5 -20.0584747,12.2262842,7.8321905,-10.8670692,-6.4575978,3.6733522 C01 [X(C13H15N3O3)] 1.5172549 2.5436283 -0.1662346 @ -0.000058389 0.000106784 -0.000037104 -0.000182966 0.000048688 0.000033027 0.000089822 -0.000147083 -0.000060927 -0.000086064 0.000081850 0.000036596 -0.000106992 0.000014723 -0.000079335 0.000096325 0.000100003 0.000004262 -0.000040269 0.000073764 -0.000009470 0.000005595 -0.000008085 0.000059013 0.000070403 -0.000060628 -0.000053483 0.000122588 -0.000035795 -0.000032055 0.000118062 -0.000071497 -0.000036043 0.000024886 -0.000054606 0.000108664 -0.000136850 -0.000047743 -0.000018687 0.000045286 0.000091639 0.000075362 0.000041688 -0.000056063 0.000093339 0.000076847 -0.000012509 -0.000036029 0.000038090 -0.000064986 0.000001132 0.000033565 0.000005480 -0.000013757 -0.000039974 0.000078281 0.000010056 -0.000011053 -0.000021957 0.000002574 0.000013493 -0.000017134 -0.000015306 -0.000012183 -0.000016093 0.000005812 -0.000012029 0.000009219 -0.000007579 0.000011465 0.000013434 0.000000961 -0.000018059 0.000000692 0.000003534 -0.000019929 0.000016992 -0.000002883 -0.000018890 -0.000010649 0.000004647 0.000003186 -0.000005104 0.000001649 -0.000008815 0.000021458 -0.000004979 -0.000004113 0.000012019 -0.000012247 0.000013290 0.000006549 -0.000006065 -0.000017609 -0.000016094 0.000005075 -0.000019993 0.000000554 -0.000003800 -0.000010414 -0.000036100 -0.000015952 246.15739999999988 AuxInfo=1/0/N:19,17,8,9,11,12,16,15,7,10,18,13,14,5,4,6,2,3,1/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34OO1O1NNNCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s7;s1s8;s1s9;s10;s5s13;s5s10;s13;s14;s6s16;s17s18;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s15;s5;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000018886 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15739999999988 0 1 AuxInfo=1/0/N:19,17,8,9,11,12,16,15,7,10,18,13,14,5,4,6,2,3,1/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34OO1O1NNNCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s7;s1s8;s1s9;s10;s5s13;s5s10;s13;s14;s6s16;s17s18;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s15;s5;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19293.inp" -scrdir="/scratch/" chk=000018886-Freq.chk nprocshared=4 mem=3GB #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 000018886 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 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 (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| 0.000251 0.000070 0.077392 0.029381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.485717e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1369.1231533340 220 516 220 69 69 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 34 34 34 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 0 246.15739999999988 AuxInfo=1/0/N:19,17,8,9,11,12,16,15,7,10,18,13,14,5,4,6,2,3,1/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34OO1O1NNNCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s7;s1s8;s1s9;s10;s5s13;s5s10;s13;s14;s6s16;s17s18;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s15;s5;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.737939 0.000000 9.260699 2.279925 0.000000 2.906521 8.282900 6.936063 0.000000 6.804842 6.369752 6.291841 4.338046 0.000000 9.532468 1.293942 1.294249 7.074491 5.615347 0.000000 4.308740 6.968522 5.608835 1.484594 3.751856 5.745018 0.000000 2.483242 8.362473 7.084259 1.488039 4.656564 7.201496 2.468654 0.000000 2.484780 9.315643 7.726540 1.486532 5.735384 8.056832 2.468152 2.438320 0.000000 5.279198 6.201798 5.307647 2.487803 2.287997 5.102627 1.510562 3.088415 3.795301 0.000000 1.473028 9.851848 8.605008 2.476698 5.676150 8.712975 3.816191 1.536019 2.870474 4.424925 0.000000 1.472286 10.663394 9.135473 2.474037 6.577684 9.424080 3.815288 2.867235 1.537723 4.937046 2.406724 0.000000 6.540014 4.793663 4.175604 3.831567 2.279525 3.764195 2.654832 4.186856 5.091894 1.453292 5.608953 6.304362 0.000000 7.363382 4.978235 5.004839 4.752813 1.391761 4.247179 3.810148 5.014168 6.123218 2.338503 6.268186 7.174354 1.446159 0.000000 5.518800 6.985169 6.438430 2.991283 1.407133 6.027689 2.589816 3.506895 4.358529 1.392175 4.512949 5.192414 2.280639 2.285033 0.000000 7.275838 3.643538 2.763796 4.667865 3.608671 2.479798 3.342343 4.939290 5.746099 2.632619 6.451596 7.080747 1.412945 2.464480 3.678172 0.000000 8.690504 4.170467 4.825428 6.119829 2.550044 3.782654 5.105103 6.283657 7.479204 3.693042 7.552035 8.559528 2.507882 1.414505 3.674035 2.892754 0.000000 8.590682 2.379486 2.381620 6.020194 4.139601 1.477352 4.727044 6.190658 7.146138 3.834992 7.675213 8.455367 2.414724 2.769999 4.621590 1.409111 2.445658 0.000000 9.235948 2.767971 3.660465 6.652273 3.759507 2.493557 5.470064 6.785781 7.917241 4.269541 8.175948 9.125044 2.847300 2.413337 4.646439 2.494414 1.402658 1.426167 0.000000 4.571874 6.478556 4.880102 2.166461 4.416227 5.209100 1.120204 2.695520 2.869400 2.158602 4.151473 4.265270 2.802524 4.159841 3.447883 3.016258 5.293157 4.413526 5.386274 0.000000 4.813466 7.299907 5.878828 2.100417 4.230252 6.076414 1.108723 3.393874 2.555105 2.154230 4.572947 3.997701 3.181996 4.301898 3.088722 3.771005 5.560498 5.125504 5.894367 1.781672 0.000000 2.768376 8.126204 6.662330 2.158525 5.349135 6.942035 2.770055 1.119054 2.736804 3.573918 2.177124 3.301107 4.437533 5.448310 4.294355 4.881276 6.612908 6.123519 6.897071 2.525014 3.690085 0.000000 3.433852 7.793769 6.775920 2.122816 3.882896 6.715457 2.680970 1.105296 3.394280 2.717657 2.175043 3.858538 3.632095 4.245145 2.946569 4.492292 5.453753 5.610351 6.037846 2.951794 3.727250 1.798680 0.000000 3.433410 9.490686 7.907235 2.123157 5.875191 8.235943 2.685911 3.396201 1.106904 3.980837 3.860946 2.173248 5.271992 6.282110 4.505270 5.932599 7.636141 7.324514 8.084772 3.230896 2.297135 3.751153 4.225954 0.000000 2.768487 9.160978 7.384220 2.165312 6.363705 7.878032 2.779586 2.745665 1.119024 4.238448 3.306934 2.175145 5.349843 6.540901 5.055508 5.744849 7.820953 7.143670 8.075239 2.730153 2.902078 2.568229 3.756968 1.801200 0.000000 2.123116 10.211055 9.133203 2.753782 5.367704 9.112172 4.110993 2.177608 3.287881 4.482128 1.111939 2.684605 5.737268 6.182896 4.231534 6.767543 7.491428 7.949589 8.285425 4.689401 4.789603 3.098606 2.488129 4.083618 3.999210 0.000000 2.061818 10.137674 8.940292 3.441499 6.257486 9.045879 4.646959 2.190731 3.851507 5.145467 1.102335 3.333168 6.173498 6.780435 5.237960 6.929742 7.969145 8.068127 8.547942 4.816112 5.502149 2.484569 2.561417 4.892548 4.091095 1.809658 0.000000 2.061958 11.456270 9.799879 3.438968 7.617737 10.192633 4.646606 3.849915 2.191395 5.888413 3.333940 1.102462 7.230263 8.172627 6.221139 7.911038 9.552405 9.306691 10.056669 4.984542 4.675189 4.087370 4.891033 2.557567 2.479461 3.670705 4.112355 0.000000 2.123027 11.015430 9.645903 2.747480 6.336329 9.810651 4.106146 3.281068 2.177598 4.998995 2.683316 1.111714 6.434502 7.122211 4.966185 7.383516 8.531333 8.723366 9.246521 4.789895 4.221985 3.991132 4.078708 2.482842 3.096074 2.479510 3.670111 1.809893 0.000000 5.084784 8.072475 7.471225 2.889311 2.186704 7.105222 2.983945 3.461208 4.136003 2.236515 4.130306 4.700752 3.346332 3.313336 1.087437 4.724108 4.660120 5.707376 5.706693 3.986255 3.385223 4.433493 3.041608 4.257173 5.010433 3.622561 4.930756 5.737109 4.275835 0.000000 7.392817 6.996888 7.151745 5.107748 1.018012 6.371368 4.680579 5.368680 6.493330 3.263591 6.212557 7.193003 3.265900 2.148417 2.159792 4.540663 2.913458 4.899304 4.271736 5.399593 5.123752 6.144255 4.546206 6.617155 7.202637 5.754678 6.752205 8.248831 6.827339 2.569750 0.000000 7.036027 3.958269 2.409688 4.554142 4.485982 2.672221 3.203589 4.853301 5.413844 3.008373 6.389023 6.819822 2.206518 3.478604 4.275318 1.093145 3.984819 2.166820 3.470278 2.565709 3.555843 4.593125 4.622548 5.605878 5.220306 6.854469 6.869037 7.544962 7.265915 5.234992 5.465478 0.000000 9.403680 4.829475 5.794558 6.909276 2.897566 4.665513 6.004771 7.039474 8.304773 4.531868 8.198971 9.293704 3.503932 2.196063 4.224460 3.987575 1.094822 3.444053 2.173765 6.288043 6.449580 7.458201 6.141943 8.450644 8.728340 8.023970 8.586455 10.317443 9.167858 5.083933 2.873629 5.079563 0.000000 10.290292 2.404208 3.961699 7.738076 4.705919 2.674674 6.550548 7.827451 8.998331 5.361704 9.207846 10.209412 3.938452 3.421812 5.691144 3.461533 2.183564 2.173643 1.092492 6.419980 6.955342 7.900289 7.052401 9.163423 9.126660 9.319584 9.530653 11.138987 10.335197 6.734683 5.085861 4.337032 2.531311 0.000000 C13H15N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:19,17,8,9,11,12,16,15,7,10,18,13,14,5,4,6,2,3,1/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34OO1O1NNNCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s7;s1s8;s1s9;s10;s5s13;s5s10;s13;s14;s6s16;s17s18;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s15;s5;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7925480 0.1618144 0.1437341 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= 10440 NPrTT= 53745 LenC2= 8987 LenP2D= 29258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.01D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -892.707591627870 -892.755206880368 -0.047615252498 -890.421339267301 2.333867613067 -892.762792134520 -2.341452867219 -891.667977190144 1.094814944376 -893.035734649320 -1.367757459176 -893.017266371363 0.018468277957 -892.974393823268 0.042872548095 -893.079769487601 -0.105375664333 -893.082080406643 -0.002310919042 -893.082635770471 -0.000555363828 -893.082671756967 -0.000035986496 -893.082673790931 -0.000002033964 -893.082562045799 0.000111745132 -893.082560186188 0.000001859611 -893.082562992787 -0.000002806599 -893.082563007695 -0.000000014908 -893.082563014904 -0.000000007209 -893.082563061308 -0.000000046404 -893.082563064819 -0.000000003512 -893.082563064996 -0.000000000177 -893.082563065020 -0.000000000023 -893.082563065022 -0.000000000003 -893.082563065 23 8.889503565903e+02 -4.822259748130e+03 1.671103675140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907165. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 6.55D+02 1.27D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 5.83D+02 8.18D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.28D+00 8.59D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.03D-03 3.44D-03. 78 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.86D-07 4.79D-05. 13 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.59D-11 4.19D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.47D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 501 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.014 18.712 181.866 -19.975 6.334 105.821 479.527 45.398 423.069 -59.802 17.900 175.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2347.900S 2017-04-25T01:59:01.000+02:00 -18.78763 -18.78717 -18.76285 -14.19911 -14.07087 -14.00578 -9.96844 -9.96574 -9.95266 -9.94464 -9.94427 -9.94167 -9.93497 -9.93445 -9.93287 -9.93027 -9.92981 -9.92641 -9.92329 -1.09608 -0.94009 -0.93651 -0.92465 -0.85129 -0.80516 -0.74829 -0.72956 -0.70453 -0.69030 -0.66199 -0.64306 -0.60112 -0.59289 -0.57912 -0.54836 -0.52426 -0.51053 -0.50888 -0.47558 -0.46193 -0.45654 -0.45578 -0.43621 -0.43145 -0.42589 -0.42021 -0.41573 -0.40953 -0.40339 -0.39651 -0.38250 -0.37635 -0.36833 -0.35863 -0.35216 -0.34751 -0.32568 -0.32314 -0.32111 -0.31141 -0.27199 -0.26144 -0.25583 -0.24605 -0.23223 -0.22633 -0.20826 -0.20613 -0.18168 -0.12503 -0.06936 -0.02467 -0.00220 0.02966 0.04922 0.06305 0.07271 0.08477 0.09458 0.09647 0.10266 0.10484 0.10633 0.11736 0.12148 0.12896 0.13992 0.14124 0.14355 0.14965 0.15501 0.16132 0.16512 0.16888 0.17731 0.18587 0.18626 0.18944 0.19661 0.20146 0.20755 0.21613 0.22500 0.22953 0.23700 0.25336 0.25574 0.26707 0.28528 0.29065 0.29631 0.30212 0.30510 0.31103 0.31612 0.32260 0.33052 0.33633 0.34054 0.34563 0.35075 0.35197 0.36008 0.36944 0.37216 0.37716 0.38616 0.39151 0.39580 0.40039 0.40272 0.42890 0.44557 0.44930 0.45916 0.46712 0.47045 0.48672 0.49404 0.50458 0.51239 0.53374 0.55923 0.56661 0.57351 0.58222 0.58896 0.59754 0.61587 0.63280 0.65264 0.67065 0.68621 0.69314 0.70524 0.73126 0.74232 0.74798 0.78451 0.80511 0.80851 0.83329 0.84836 0.86224 0.88171 0.89027 0.89728 0.90167 0.91250 0.92176 0.93838 0.95363 0.96136 0.97953 0.99825 1.00720 1.01982 1.05663 1.07230 1.09454 1.10319 1.10899 1.12230 1.13774 1.15029 1.17840 1.18219 1.19134 1.21833 1.23657 1.27434 1.32715 1.36029 1.37714 1.41320 1.47565 1.48225 1.53728 1.56212 1.70413 1.76686 22.28711 22.47216 22.50100 22.54587 22.55240 22.57522 22.58628 22.61811 22.63999 22.64893 22.68568 22.73470 22.78619 31.35713 31.47718 31.52564 41.46082 41.51953 41.57150 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 O O O N N N 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 -0.244482 -0.219416 -0.220217 -0.105041 -0.405500 0.013605 -0.466751 -0.344256 -0.342375 0.373751 -0.322166 -0.320539 0.125918 0.255627 -0.406259 -0.569870 -0.305995 0.390721 -0.382482 0.204311 0.225399 0.200746 0.225100 0.212497 0.193993 0.187727 0.217890 0.216668 0.190600 0.291191 0.314730 0.290513 0.239476 0.284887 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 O O O N N N C C C C C C C C C C C C C -0.244482 -0.219416 -0.220217 -0.105041 -0.090770 0.013605 -0.037041 0.081589 0.064115 0.373751 0.083451 0.086729 0.125918 0.255627 -0.115068 -0.279357 -0.066519 0.390721 -0.097595 0.00000 1.49507789e+00 2.52147120e+00 -4.54765633e-01 2.53014234e+02 1.87123909e+01 1.81865596e+02 -1.99750113e+01 6.33362198e+00 1.05820729e+02 -8.4832 -4.2866 -0.0011 -0.0003 0.0002 9.1830 15.0583 43.9082 50.4379 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2610 43.8830 50.3594 67.3258 109.6668 115.5397 163.2349 185.9909 224.5952 243.6687 278.3672 301.8281 313.2430 337.0285 341.3456 395.0598 415.1546 424.4295 465.9126 478.0451 532.8834 552.7194 569.9170 582.5242 601.3209 620.2418 652.2003 704.0238 731.9949 752.8035 763.3331 775.9940 806.4840 813.5270 823.2058 837.1234 841.6478 894.3381 906.8352 930.1342 968.9217 981.7799 995.7269 1028.2255 1034.0807 1053.5517 1077.2362 1084.7939 1093.1704 1106.9718 1128.3232 1133.7824 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