Gaussian 09 GINC-KIMIK2125 CBGUSER 000033070 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 246.15739999999988 0 1 AuxInfo=1/0/N:7,8,9,15,16,18,19,10,11,12,14,17,13,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:34O1O1O1NN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s4s8;s4s9;s5;s1s12;s13;s14;s14;s6;s15s17;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19956.inp" -scrdir="/scratch/" chk=000033070.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 000033070 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 1 2 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 13 6 6 5 10 11 12 17 8 9 20 21 10 22 23 11 24 25 26 27 28 29 13 30 14 15 16 18 31 19 32 18 19 33 34 1.222 1.2542 1.2542 1.3504 1.4662 1.4675 1.2866 1.4198 1.5233 1.5232 1.0969 1.0954 1.5281 1.0974 1.0959 1.5283 1.0959 1.0975 1.0976 1.0971 1.0967 1.0976 1.4913 1.1042 1.4788 1.3828 1.3827 1.3949 1.0848 1.3949 1.0861 1.3948 1.3949 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 4 2 2 3 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 4 4 4 8 8 26 4 4 4 9 9 28 5 5 13 1 1 12 13 13 15 14 14 18 14 14 19 6 6 18 15 15 17 16 16 17 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 11 12 3 17 17 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 13 30 30 12 14 14 15 16 16 18 31 31 19 32 32 18 19 19 17 33 33 17 34 34 114.7649 116.0208 112.1969 112.3491 122.5206 118.7455 118.7338 110.1852 109.6163 110.0945 109.6218 110.101 107.1698 111.366 109.4418 109.727 109.5156 109.7372 106.9498 111.4351 109.7095 109.4378 109.7208 109.4877 106.943 112.1062 110.0126 109.5625 109.9059 108.1893 106.9104 112.067 110.0177 109.901 107.9785 109.9018 106.8203 118.081 126.2882 115.6304 116.6398 123.2502 120.1086 119.1165 119.1228 121.7607 119.1196 122.8398 118.0402 119.1203 121.8765 119.0032 119.9919 120.0057 120.0024 119.9989 117.9611 122.04 119.9981 117.9603 122.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 2 2 3 3 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 5 5 30 30 1 1 12 12 13 13 16 16 13 13 15 15 14 14 31 31 14 14 32 32 6 6 19 19 6 6 18 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 17 17 17 17 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 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 12 12 8 26 27 8 26 27 9 28 29 9 28 29 13 30 18 19 18 19 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 1 14 1 14 15 16 15 16 18 31 18 31 19 32 19 32 17 33 17 33 17 34 17 34 15 33 15 33 16 34 16 34 136.5144 -89.9983 -169.0255 68.3557 -48.8996 55.737 -66.8819 175.8628 169.7199 49.5768 -67.7732 -55.64 -175.7831 66.8669 179.8197 0.0662 0.0104 -179.9602 179.9572 -0.0134 53.1059 -68.1255 174.8091 -67.615 171.1536 54.0882 174.7334 53.5021 -63.5634 -53.0721 -174.7885 68.1666 67.6455 -54.071 -171.1158 -174.6957 63.5878 -53.4571 -54.7486 67.9308 -175.6707 66.4397 -170.8809 -54.4825 -176.4458 -53.7665 62.632 54.6014 175.9255 -67.905 176.3113 -62.3646 53.8049 -66.6082 54.7159 170.8854 90.2798 -90.1444 -89.9405 89.6353 179.5391 -0.4586 -0.0074 179.9949 -179.9868 -0.221 0.0109 179.7767 179.9914 -0.0121 -0.0062 179.9902 -0.0083 179.9532 -179.7854 0.1762 -0.001 179.9971 -179.9975 0.0005 -179.9693 0.0708 0.0014 -179.9586 179.9739 -0.024 0.0033 -179.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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= 8730 LenP2D= 28218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.18D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00605 0.00636 0.00709 0.00894 0.01048 0.01429 0.01905 0.01952 0.02151 0.02155 0.02167 0.02173 0.02191 0.02224 0.02254 0.02303 0.02440 0.02534 0.02880 0.03949 0.04062 0.04369 0.04474 0.04944 0.05033 0.05155 0.05606 0.05873 0.06062 0.06913 0.07915 0.08041 0.08244 0.08398 0.09268 0.09350 0.09732 0.10043 0.12023 0.12435 0.15070 0.15971 0.15998 0.16010 0.16153 0.16317 0.16644 0.21592 0.21897 0.22008 0.22976 0.24044 0.24406 0.24844 0.25000 0.25011 0.25197 0.25508 0.28205 0.28918 0.29271 0.29507 0.31373 0.32841 0.33343 0.33647 0.33955 0.33959 0.33982 0.34001 0.34044 0.34124 0.34144 0.34183 0.34412 0.34924 0.35130 0.35152 0.35263 0.35287 0.35505 0.38199 0.42265 0.42433 0.43197 0.46471 0.46827 0.48137 0.48689 0.55259 0.64849 0.77819 0.81674 0.81989 0.91868 RFO step: Lambda=-1.42323739D-07. 1 2 3 0.00209724 0.00000447 0.00000000 0.00000253 0.00000208 0.00000208 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.42245 2.44204 2.44088 2.55786 2.80192 2.80863 2.51778 2.80538 2.91975 2.91829 2.09674 2.08863 2.91201 2.09216 2.08967 2.92148 2.09005 2.09187 2.10279 2.08175 2.08401 2.10218 2.78291 2.08151 2.86401 2.68845 2.69071 2.66099 2.06183 2.65421 2.06805 2.66693 2.67035 2.06577 2.06540 2.00462 2.18243 2.05122 2.13563 2.16265 2.06033 2.06021 1.91601 1.91427 1.92844 1.91661 1.92224 1.86570 1.93085 1.91383 1.93573 1.91017 1.89673 1.87553 1.95466 1.93620 1.90822 1.89043 1.89978 1.87238 1.94921 1.90325 1.86426 1.90923 1.95376 1.88211 1.93974 1.90322 1.90586 1.90727 1.92820 1.87836 2.16325 2.16873 1.95119 2.03440 2.06926 2.17952 2.17733 2.02817 2.07768 2.10337 2.07613 2.10368 2.11396 2.05473 2.11450 2.07638 2.07817 2.12864 2.07577 2.12486 2.08255 2.06696 2.12962 2.08661 -2.91834 -0.10372 -2.57004 1.60104 -0.42854 0.87260 -1.23950 3.01410 2.63393 0.53031 -1.51774 -0.84252 -2.94614 1.28900 -3.09849 0.04944 0.00235 -3.13969 -3.13879 0.00236 0.99711 -1.11139 3.10318 -1.11024 3.06444 0.99582 3.12055 1.01205 -1.05657 -0.98401 -3.09858 1.12309 1.12192 -0.99264 -3.05416 -3.11117 1.05746 -1.00406 -0.92654 1.18207 -3.01606 1.18413 -2.99044 -0.90539 -3.05567 -0.94705 1.13800 0.88311 2.98434 -1.23538 3.02389 -1.15806 0.90540 -1.22888 0.87235 2.93581 -3.13739 -0.00048 -0.00144 3.13547 3.13090 -0.00748 -0.00593 3.13887 -3.13694 0.00419 0.00136 -3.14070 3.13781 -0.00267 -0.00077 -3.14125 -0.00078 3.14047 3.14128 -0.00065 -0.00039 -3.14152 3.14005 -0.00108 3.14071 -0.00055 -0.00042 3.14151 -3.14013 0.00101 0.00100 -3.14104 -0.00004 -0.00005 -0.00005 -0.00012 -0.00003 -0.00002 0.00008 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -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 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00006 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00003 0.00003 -0.00017 0.00014 0.00010 -0.00003 0.00000 0.00002 -0.00004 -0.00003 -0.00004 -0.00007 -0.00003 0.00000 -0.00006 -0.00001 -0.00001 -0.00007 0.00002 0.00006 -0.00004 -0.00001 0.00002 0.00009 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00014 -0.00008 0.00030 -0.00010 -0.00001 0.00002 -0.00001 -0.00013 -0.00009 0.00004 0.00003 0.00009 0.00007 -0.00001 -0.00005 0.00007 0.00005 -0.00006 0.00000 0.00006 0.00006 -0.00006 -0.00005 0.00000 -0.00002 0.00010 -0.00008 -0.00009 0.00004 0.00003 -0.00002 0.00011 -0.00020 -0.00001 0.00008 0.00003 -0.00003 -0.00008 -0.00024 0.00032 0.00005 -0.00005 -0.00001 0.00007 -0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00003 -0.00006 0.00129 0.00016 0.00009 0.00020 -0.00099 -0.00106 -0.00095 -0.00026 -0.00030 -0.00015 0.00109 0.00104 0.00119 -0.00038 -0.00038 -0.00009 -0.00009 -0.00008 -0.00007 0.00042 0.00040 0.00039 0.00052 0.00050 0.00049 0.00047 0.00045 0.00043 -0.00035 -0.00037 -0.00035 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-0.00021 -0.00024 -0.00013 -0.00016 0.00061 0.00047 0.00051 0.00066 0.00052 0.00057 0.00059 0.00045 0.00049 -0.00053 -0.00058 -0.00044 -0.00065 -0.00070 -0.00057 -0.00051 -0.00056 -0.00042 0.00047 0.00047 0.00052 0.00050 0.00050 0.00054 0.00048 0.00048 0.00052 -0.00066 -0.00080 -0.00089 -0.00053 -0.00067 -0.00076 -0.00064 -0.00079 -0.00087 -0.00283 -0.00297 -0.00147 -0.00161 0.00069 0.00091 0.00083 0.00105 0.00028 0.00021 0.00005 -0.00002 -0.00026 -0.00021 -0.00005 0.00000 0.00000 -0.00005 0.00007 0.00002 0.00000 0.00009 -0.00004 0.00004 -0.00007 -0.00003 -0.00004 0.00000 0.00007 -0.00001 0.00004 -0.00005 2.42241 2.44204 2.44088 2.55726 2.80196 2.80871 2.51790 2.80528 2.91981 2.91822 2.09675 2.08858 2.91191 2.09216 2.08965 2.92137 2.09004 2.09188 2.10270 2.08178 2.08405 2.10210 2.78276 2.08150 2.86412 2.68841 2.69067 2.66099 2.06182 2.65423 2.06806 2.66694 2.67034 2.06577 2.06539 2.00495 2.18257 2.05177 2.13571 2.16263 2.06034 2.06021 1.91580 1.91424 1.92850 1.91669 1.92230 1.86575 1.93083 1.91378 1.93578 1.91032 1.89663 1.87549 1.95474 1.93630 1.90813 1.89038 1.89986 1.87227 1.94946 1.90310 1.86408 1.90926 1.95378 1.88212 1.93999 1.90297 1.90587 1.90728 1.92827 1.87825 2.16313 2.16857 1.95148 2.03469 2.06912 2.17936 2.17741 2.02807 2.07770 2.10335 2.07622 2.10361 2.11396 2.05477 2.11446 2.07639 2.07819 2.12860 2.07580 2.12480 2.08258 2.06697 2.12953 2.08669 -2.92088 -0.10248 -2.56836 1.60263 -0.42680 0.87088 -1.24132 3.01243 2.63192 0.52829 -1.51949 -0.84069 -2.94431 1.29109 -3.09752 0.04888 0.00215 -3.13992 -3.13891 0.00220 0.99772 -1.11092 3.10369 -1.10958 3.06496 0.99639 3.12114 1.01250 -1.05607 -0.98454 -3.09916 1.12264 1.12127 -0.99334 -3.05473 -3.11167 1.05690 -1.00449 -0.92607 1.18254 -3.01554 1.18463 -2.98994 -0.90484 -3.05519 -0.94657 1.13852 0.88245 2.98354 -1.23627 3.02337 -1.15874 0.90464 -1.22952 0.87156 2.93494 -3.14022 -0.00344 -0.00292 3.13386 3.13159 -0.00657 -0.00510 3.13993 -3.13666 0.00440 0.00140 -3.14072 3.13755 -0.00288 -0.00081 -3.14125 -0.00078 3.14043 3.14135 -0.00063 -0.00038 -3.14143 3.14001 -0.00104 3.14064 -0.00058 -0.00046 3.14151 -3.14006 0.00100 0.00104 -3.14109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000017 0.007919 0.002097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.173614e-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 1 2 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 13 6 6 5 10 11 12 17 8 9 20 21 10 22 23 11 24 25 26 27 28 29 13 30 14 15 16 18 31 19 32 18 19 33 34 1.2819 1.2923 1.2917 1.3536 1.4827 1.4863 1.3324 1.4845 1.5451 1.5443 1.1095 1.1053 1.541 1.1071 1.1058 1.546 1.106 1.107 1.1127 1.1016 1.1028 1.1124 1.4727 1.1015 1.5156 1.4227 1.4239 1.4081 1.0911 1.4045 1.0944 1.4113 1.4131 1.0932 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 4 2 2 3 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 4 4 4 8 8 26 4 4 4 9 9 28 5 5 13 1 1 12 13 13 15 14 14 18 14 14 19 6 6 18 15 15 17 16 16 17 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 11 12 3 17 17 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 13 30 30 12 14 14 15 16 16 18 31 31 19 32 32 18 19 19 17 33 33 17 34 34 114.8563 125.0437 117.526 122.3627 123.9108 118.0481 118.0411 109.7796 109.6796 110.4915 109.8138 110.136 106.897 110.6293 109.6544 110.9094 109.4449 108.6744 107.4599 111.9937 110.9363 109.333 108.3137 108.8493 107.2795 111.6817 109.048 106.8143 109.3908 111.9422 107.8371 111.139 109.0465 109.1976 109.2788 110.4775 107.6222 123.9453 124.259 111.7949 116.5625 118.5599 124.8771 124.7517 116.2058 119.0423 120.5144 118.9535 120.5321 121.1208 117.7275 121.1517 118.9679 119.0701 121.962 118.9326 121.7458 119.3216 118.4279 122.0184 119.5537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 2 2 3 3 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 5 5 30 30 1 1 12 12 13 13 16 16 13 13 15 15 14 14 31 31 14 14 32 32 6 6 19 19 6 6 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 17 17 17 17 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 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 12 12 8 26 27 8 26 27 9 28 29 9 28 29 13 30 18 19 18 19 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 1 14 1 14 15 16 15 16 18 31 18 31 19 32 19 32 17 33 17 33 17 34 17 34 15 33 15 33 16 34 16 -167.2083 -5.9429 -147.2526 91.7329 -24.5537 49.9964 -71.0181 172.6953 150.9132 30.3844 -86.96 -48.2726 -168.8014 73.8542 -177.5304 2.8328 0.1348 -179.8909 -179.8393 0.135 57.1303 -63.678 177.7989 -63.6121 175.5796 57.0565 178.7946 57.9863 -60.5368 -56.3799 -177.5354 64.3481 64.2814 -56.8741 -174.9905 -178.2567 60.5878 -57.5286 -53.087 67.7279 -172.8075 67.8458 -171.3393 -51.8747 -175.077 -54.2622 65.2024 50.5985 170.9901 -70.7821 173.2562 -66.3522 51.8756 -70.4096 49.9819 168.2097 -179.7593 -0.0272 -0.0827 179.6494 179.3875 -0.4285 -0.3396 179.8443 -179.7334 0.2401 0.0779 -179.9487 179.7832 -0.153 -0.0439 -179.9802 -0.0447 179.9357 179.9823 -0.0373 -0.0222 -179.996 179.9118 -0.0619 179.9496 -0.0313 -0.0239 179.9952 -179.9164 0.0581 0.0571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:7,8,9,15,16,18,19,10,11,12,14,17,13,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:34O1O1O1NN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s4s8;s4s9;s5;s1s12;s13;s14;s14;s6;s15s17;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.254109 0.000000 6.937334 2.199406 0.000000 4.256865 8.269509 9.026603 0.000000 3.080431 7.442674 7.960251 1.350370 0.000000 6.415757 1.254211 1.254198 8.028041 7.050200 0.000000 7.155641 10.337667 11.469558 2.928432 4.244486 10.357845 0.000000 6.357490 10.626407 11.487803 2.484190 3.703041 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2.165316 3.983366 5.733749 6.965885 7.261663 6.483003 8.670233 8.700795 7.315691 9.321493 2.517230 2.549526 1.784144 0.000000 6.949013 11.556384 12.367168 3.437669 4.621513 11.349705 2.197435 3.499291 1.106006 3.955573 2.165143 4.987359 6.434215 7.543576 7.581419 8.849953 9.991088 8.886784 9.996803 2.517969 2.544283 3.814700 4.360640 0.000000 6.461785 10.487136 11.360713 2.827896 3.913838 10.324936 2.177634 2.795092 1.106968 3.366266 2.172839 4.431446 5.803821 6.739450 6.660617 8.053412 9.017329 7.896001 9.108393 3.095618 2.500767 2.605712 3.812076 1.782120 0.000000 6.302423 8.367129 9.603517 2.124514 2.919635 8.440451 2.840426 2.179767 3.422261 1.112747 2.890752 4.062136 5.241419 5.615460 5.017532 7.004725 7.306026 6.009806 7.757361 2.658928 3.840798 3.090612 2.458157 4.246582 4.094983 0.000000 5.933603 7.097249 8.449849 2.087337 2.425468 7.241296 3.507373 2.203812 3.921817 1.101616 3.434791 3.757441 4.722565 4.780135 3.929096 6.167064 6.169680 4.802653 6.769540 3.845079 4.361592 2.490909 2.562105 4.971012 4.136729 1.789617 0.000000 4.419323 9.679638 10.189986 2.120125 2.683969 9.282268 3.502944 3.923178 2.175327 3.451466 1.102810 2.590136 3.974915 5.217042 5.531245 6.440461 7.850802 6.917870 7.668316 3.869027 4.336139 4.105478 4.980877 2.531024 2.433350 3.887406 4.192229 0.000000 5.323218 9.910420 10.619050 2.129273 3.020157 9.636307 2.910613 3.490862 2.197918 2.915849 1.112427 3.325244 4.733187 5.804533 5.893228 7.097275 8.262233 7.215190 8.233808 2.752698 3.902396 4.137533 4.331102 2.459278 3.094802 2.833230 3.876847 1.787870 0.000000 2.457972 8.408981 8.598454 2.687535 2.154234 7.822365 5.148194 5.126590 4.047151 4.126917 2.652099 1.101489 2.141613 3.562024 4.246691 4.634578 6.345353 5.646766 5.945697 5.427050 6.095128 5.268772 6.115621 4.504524 4.202449 4.490275 4.484605 1.988255 2.975456 0.000000 4.092001 4.849941 5.781808 3.314262 2.224766 4.667852 5.947894 4.876531 5.761519 3.560745 4.693233 2.844713 2.829719 2.171932 1.091074 3.437803 3.424508 2.175847 3.931706 6.287146 6.883650 4.885269 5.392907 6.730698 5.805679 3.998870 2.838033 4.888992 5.117618 3.941538 0.000000 2.353358 5.786180 4.865264 6.292806 4.973820 4.675560 9.196174 8.576513 8.386293 7.269572 7.025327 4.104174 2.631530 2.162175 3.432016 1.094366 3.425867 3.922955 2.181901 9.507808 10.166522 8.523632 9.344554 9.039309 8.339915 7.611052 6.911143 6.544215 7.313750 4.626324 4.322838 0.000000 5.858063 2.427715 3.970398 5.761218 4.760325 2.687929 8.125908 6.831779 8.155564 5.655475 7.192410 5.267605 4.787916 3.459146 2.190358 3.921787 2.167421 1.093159 3.448486 8.449210 8.978168 6.751413 7.066564 9.172683 8.136906 5.984666 4.680060 7.420589 7.582268 6.365599 2.537611 5.015885 0.000000 4.818129 3.978744 2.436830 7.875631 6.528886 2.695883 10.748460 9.834521 10.194978 8.507956 8.905780 6.054737 4.685699 3.464369 3.933336 2.189781 2.171394 3.449673 1.092963 11.071690 11.700978 9.727391 10.414108 10.993688 10.116011 8.831738 7.862324 8.615574 9.222754 6.824078 5.024385 2.550171 4.332902 0.000000 0.7940256 0.1412452 0.1209621 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= 213 213 213 213 213 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 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 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= 8679 LenP2D= 27968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.47D-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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -892.549841704491 -892.614417007786 -0.064575303295 -886.233127552009 6.381289455778 -892.699842945294 -6.466715393286 -891.604105716432 1.095737228863 -892.908434057000 -1.304328340568 -891.725030340281 1.183403716719 -892.863843110995 -1.138812770714 -891.969956359302 0.893886751693 -892.986048560931 -1.016092201628 -892.992142983541 -0.006094422611 -892.994327785117 -0.002184801576 -892.994219902528 0.000107882589 -892.994623689889 -0.000403787361 -892.994673053318 -0.000049363429 -892.994723662285 -0.000050608967 -892.994737754365 -0.000014092080 -892.994805482886 -0.000067728521 -892.994800174502 0.000005308384 -892.994806122948 -0.000005948446 -892.994806143061 -0.000000020113 -892.994806237409 -0.000000094347 -892.994806262201 -0.000000024792 -892.994806267099 -0.000000004898 -892.994806267483 -0.000000000384 -892.994806267527 -0.000000000044 -892.994806267520 0.000000000007 -892.994806268 27 8.903809547239e+02 -4.765196280596e+03 1.641178891057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 4160749568 MDV= 3865082466 LenX= 3865082466 LenY= 3865033625 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. -1.94668775e+00 -5.05214688e-01 5.77615088e-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 0.004587221 0.065075433 -0.004033348 -0.007670967 -0.050976573 0.005224489 0.040935446 0.030093441 -0.008351612 -0.073898598 -0.029404356 0.031505249 0.034491868 0.030602513 -0.026068457 0.003191372 -0.001918895 -0.000469937 -0.003761182 -0.001863811 0.000145650 -0.000754406 0.000165779 0.002230379 -0.000536887 -0.001036916 0.002456000 -0.001018063 0.007766692 -0.008510868 0.005427031 -0.006198013 0.008482020 0.025757303 -0.005560144 0.015158876 -0.004784646 -0.036075531 0.000617275 -0.028520064 0.013563885 0.003407005 0.007520847 -0.022174683 0.001747413 0.023106150 0.006524202 -0.003771541 -0.023990865 0.013446518 0.002236033 -0.009740129 -0.018273784 0.003352961 0.009320864 0.019287686 -0.003090383 -0.000061146 -0.003659172 -0.007073175 -0.005868262 -0.003117072 0.002410668 0.000235057 0.003249891 0.005863582 -0.003559766 0.003937423 -0.005093255 0.003201947 -0.006992239 -0.000122566 0.000540400 0.003230866 0.005697967 -0.000574593 -0.004001419 -0.013291201 0.004223433 0.004676095 0.000149646 0.006413718 0.001406122 0.002855686 0.001154411 -0.007016614 -0.012498446 -0.007419727 -0.002536301 -0.000014963 -0.006597386 0.000649872 -0.000045941 -0.004668278 0.005126756 0.000308537 0.006554315 -0.004427165 -0.000659878 0.006763583 -0.003570485 -0.000753864 0.073898598 0.016330299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.061386320634 -893.061423142880 -0.000036822246 -893.061422762398 0.000000380483 -893.061423151530 -0.000000389132 -893.061423356246 -0.000000204716 -893.061423413561 -0.000000057315 -893.061423429770 -0.000000016209 -893.061423430710 -0.000000000940 -893.061423430706 0.000000000004 -893.061423430750 -0.000000000044 -893.061423431 10 8.889012612071e+02 -4.720803134563e+03 1.620141824633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 4160749568 MDV= 3865082466 LenX= 3865082466 LenY= 3865033625 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. (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 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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 1.13255 0.85914 0.97561 0.87144 1.31568 0.98571 1.05598 0.44409 0.33535 0.26815 1.13276 0.85883 0.99116 0.92987 1.34292 1.00555 0.93743 0.44243 0.33152 0.23791 1.13276 0.85882 0.99149 0.93049 0.96338 1.05155 1.27025 0.23662 0.35548 0.41592 1.15927 0.83104 0.82918 0.72297 0.90528 1.10192 1.02437 0.05743 0.28383 0.17151 1.15985 0.83016 0.89664 0.76142 0.91421 0.87941 1.08757 0.01511 0.22404 0.21848 1.15967 0.83046 0.89548 0.64712 0.98082 0.95533 0.96995 0.13544 0.25338 0.14804 1.17429 0.81429 0.72337 0.62115 0.89744 0.89205 0.86996 0.17453 0.14337 0.09406 1.17428 0.81427 0.72405 0.62184 0.84723 0.92989 0.88851 0.03796 0.20674 0.13445 1.17428 0.81426 0.72359 0.62856 0.86131 0.90216 0.89960 0.08391 0.15813 0.13985 1.17433 0.81422 0.73725 0.62099 0.93248 0.86311 0.83766 0.12199 0.13519 0.12559 1.17430 0.81426 0.73292 0.63961 0.83559 0.95452 0.85229 0.04527 0.21515 0.11049 1.17431 0.81407 0.75537 0.53922 0.90663 0.83747 0.87514 0.09819 0.21870 0.14345 1.17459 0.81377 0.78654 0.39707 0.91367 0.73375 0.83266 0.03775 0.15243 0.07166 1.17442 0.81384 0.75921 0.47666 0.90263 0.79400 0.88490 -0.08156 0.11752 -0.12485 1.17439 0.81394 0.75470 0.58397 0.95926 0.77688 0.87442 0.13147 0.19410 0.02463 1.17440 0.81400 0.75464 0.57486 0.89972 0.78229 0.92419 0.02796 0.20414 0.17139 1.17442 0.81397 0.77121 0.36562 0.84200 0.86099 0.86241 -0.10605 0.12010 -0.08949 1.17437 0.81402 0.75310 0.56509 0.89712 0.79247 0.92729 0.06091 0.20498 0.18553 1.17437 0.81402 0.75302 0.57969 0.96079 0.78424 0.87231 0.16662 0.18844 0.07947 0.51245 0.28692 0.51420 0.25510 0.51176 0.27464 0.51231 0.27589 0.51223 0.27441 0.51196 0.27256 0.51176 0.27232 0.51239 0.24498 0.51478 0.25519 0.50942 0.25889 0.50963 0.26265 0.50830 0.19505 0.50690 0.20241 0.50727 0.21124 0.50685 0.20715 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 -0.243704 -0.210378 -0.206764 -0.086796 0.013099 0.024293 -0.404513 -0.379203 -0.385653 -0.362803 -0.374397 -0.362552 0.086116 0.283237 -0.287744 -0.327578 0.384806 -0.374870 -0.372983 0.200630 0.230699 0.213599 0.211801 0.213356 0.215478 0.215922 0.242627 0.230025 0.231694 0.227717 0.296654 0.290690 0.281493 0.286003 0.00000 -4.03473819e+00 -8.80979306e-01 2.39091103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.2553 -2.2392 0.6077 10.5145 -110.3332 -110.8499 -125.2207 6.9870 12.5110 -3.6662 5.1348 4.6181 -9.7528 6.9870 12.5110 -3.6662 -261.9743 3.1228 10.5804 5.4155 -8.7117 116.1498 -53.8605 -9.4824 -4.6621 -5.7530 -9212.5756 -585.4577 -1780.3985 -487.0308 1113.9806 -552.1182 -210.4600 742.5138 -273.8622 -1496.9988 -1889.7423 -381.1209 -51.2668 215.4358 -157.8434 0 -893.0614234 6.533E-9 3.249E-5 3.8175645,3.433411,-7.2509756,5.1946639,9.3016257,-2.7257134 C01 [X(C13H15N3O3)] -4.0347382 -0.8809793 0.2390911 @ 0.000020232 -0.000018822 -0.000046463 0.000006611 0.000023393 0.000040745 -0.000043052 -0.000019534 -0.000015672 0.000121723 -0.000113173 0.000056012 -0.000141465 -0.000050440 -0.000065339 -0.000009687 0.000022839 -0.000008485 -0.000011289 0.000012218 0.000000230 0.000027497 -0.000007414 0.000001062 0.000032955 -0.000008534 0.000011070 -0.000026677 0.000059966 -0.000029989 -0.000017299 0.000006028 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AuxInfo=1/0/N:7,8,9,15,16,18,19,10,11,12,14,17,13,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:34O1O1O1NN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s4s8;s4s9;s5;s1s12;s13;s14;s14;s6;s15s17;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000033070 EM64L-G09RevD.01 2-May-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:7,8,9,15,16,18,19,10,11,12,14,17,13,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:34O1O1O1NN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s4s8;s4s9;s5;s1s12;s13;s14;s14;s6;s15s17;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21777.inp" -scrdir="/scratch/" chk=000033070-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 000033070 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| 0.000211 0.000058 0.070378 0.029437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.107890e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.6986302697 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:7,8,9,15,16,18,19,10,11,12,14,17,13,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:34O1O1O1NN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s4s8;s4s9;s5;s1s12;s13;s14;s14;s6;s15s17;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.351682 0.000000 6.944878 2.280527 0.000000 4.697439 8.143512 9.029326 0.000000 3.585289 7.057015 7.767753 1.353561 0.000000 6.463108 1.292272 1.291655 7.966611 6.759103 0.000000 7.458496 10.551603 11.723554 2.920509 4.267258 10.579328 0.000000 7.155363 9.239550 10.571265 2.502252 3.658791 9.378231 1.545063 0.000000 6.444280 10.549827 11.448054 2.501257 3.749422 10.395513 1.544292 2.527238 0.000000 5.956806 8.081154 9.305749 1.482714 2.391188 8.136107 2.537610 1.540966 2.954963 0.000000 5.060829 9.543123 10.277919 1.486261 2.520197 9.279139 2.561855 2.977034 1.545978 2.538562 0.000000 2.345277 7.347291 7.661889 2.353283 1.332351 6.818221 5.169625 4.821128 4.315073 3.642193 2.924100 0.000000 1.281905 6.536577 6.499280 3.725645 2.476917 5.810099 6.603194 6.116721 5.770928 4.856078 4.395129 1.472650 0.000000 2.407876 5.034521 5.037518 4.439156 3.086357 4.297805 7.341014 6.562309 6.745580 5.231422 5.444471 2.649178 1.515571 0.000000 3.729068 4.184872 4.810003 4.219510 2.977263 3.783055 6.965780 5.944820 6.656733 4.622210 5.497294 3.168858 2.603656 1.422663 0.000000 2.761372 4.802942 4.183557 5.843333 4.491505 3.777781 8.751065 7.980758 8.095762 6.651855 6.772580 3.885510 2.496045 1.423862 2.453182 0.000000 5.016221 2.382850 2.382249 6.647742 5.388056 1.484543 9.366457 8.264366 9.072000 6.973761 7.901948 5.355708 4.325886 2.813266 2.428449 2.420591 0.000000 4.864828 2.777294 3.652603 5.484949 4.319854 2.494990 8.090852 6.926298 7.921255 5.658633 6.830992 4.575145 3.879795 2.457884 1.408136 2.829050 1.411280 0.000000 4.165459 3.655808 2.779973 6.821778 5.482232 2.497844 9.679844 8.747376 9.170783 7.420455 7.899766 5.101618 3.809456 2.463208 2.840733 1.404548 1.413087 2.469793 0.000000 7.748498 10.869398 12.047028 3.295781 4.610317 10.903369 1.109549 2.184709 2.185759 2.809207 2.844754 5.483559 6.916054 7.668554 7.300927 9.073165 9.694779 8.420936 10.005782 0.000000 8.417897 11.390366 12.626915 3.939437 5.268823 11.467808 1.105255 2.191901 2.186682 3.501761 3.517679 6.156309 7.583683 8.314931 7.909894 9.720378 10.287006 8.995721 10.632137 1.779202 0.000000 7.179761 9.111412 10.434650 2.818121 3.811725 9.253139 2.182573 1.107121 2.794439 2.176275 3.369470 4.928042 6.145259 6.536575 5.911994 7.920504 8.164237 6.850685 8.654610 3.098336 2.514859 0.000000 8.062901 9.426045 10.940072 3.440828 4.496646 9.703177 2.197623 1.105804 3.498821 2.165315 3.983366 5.733749 6.965884 7.261662 6.483003 8.670232 8.700794 7.315691 9.321492 2.517229 2.549527 1.784144 0.000000 6.949014 11.556384 12.367168 3.437669 4.621513 11.349705 2.197436 3.499292 1.106006 3.955573 2.165143 4.987359 6.434215 7.543576 7.581420 8.849954 9.991088 8.886784 9.996803 2.517968 2.544283 3.814701 4.360640 0.000000 6.461786 10.487137 11.360713 2.827897 3.913838 10.324936 2.177635 2.795092 1.106968 3.366266 2.172839 4.431446 5.803821 6.739449 6.660618 8.053413 9.017329 7.896001 9.108393 3.095618 2.500767 2.605713 3.812076 1.782120 0.000000 6.302423 8.367129 9.603517 2.124513 2.919635 8.440451 2.840425 2.179766 3.422260 1.112746 2.890752 4.062136 5.241419 5.615460 5.017533 7.004725 7.306026 6.009807 7.757360 2.658929 3.840798 3.090611 2.458156 4.246582 4.094983 0.000000 5.933603 7.097249 8.449848 2.087337 2.425468 7.241296 3.507373 2.203813 3.921818 1.101617 3.434792 3.757441 4.722564 4.780134 3.929096 6.167064 6.169679 4.802653 6.769539 3.845080 4.361593 2.490909 2.562105 4.971013 4.136729 1.789617 0.000000 4.419324 9.679638 10.189986 2.120125 2.683969 9.282268 3.502943 3.923178 2.175328 3.451465 1.102810 2.590136 3.974915 5.217042 5.531245 6.440462 7.850803 6.917871 7.668315 3.869027 4.336139 4.105478 4.980877 2.531024 2.433350 3.887406 4.192229 0.000000 5.323218 9.910420 10.619049 2.129273 3.020157 9.636307 2.910614 3.490862 2.197919 2.915849 1.112427 3.325244 4.733186 5.804533 5.893228 7.097275 8.262232 7.215191 8.233808 2.752699 3.902397 4.137534 4.331102 2.459279 3.094803 2.833230 3.876847 1.787870 0.000000 2.457972 8.408981 8.598453 2.687536 2.154234 7.822365 5.148194 5.126590 4.047152 4.126917 2.652099 1.101488 2.141612 3.562024 4.246691 4.634578 6.345353 5.646766 5.945696 5.427051 6.095128 5.268772 6.115620 4.504525 4.202449 4.490275 4.484605 1.988256 2.975456 0.000000 4.092001 4.849942 5.781808 3.314262 2.224765 4.667852 5.947894 4.876530 5.761519 3.560745 4.693233 2.844713 2.829718 2.171931 1.091075 3.437803 3.424508 2.175848 3.931705 6.287146 6.883650 4.885269 5.392906 6.730698 5.805679 3.998869 2.838033 4.888992 5.117618 3.941538 0.000000 2.353358 5.786179 4.865263 6.292806 4.973819 4.675559 9.196174 8.576512 8.386293 7.269572 7.025327 4.104174 2.631530 2.162175 3.432015 1.094366 3.425866 3.922955 2.181900 9.507808 10.166522 8.523632 9.344553 9.039309 8.339915 7.611051 6.911143 6.544215 7.313749 4.626324 4.322838 0.000000 5.858064 2.427716 3.970398 5.761218 4.760325 2.687929 8.125908 6.831779 8.155564 5.655475 7.192410 5.267606 4.787916 3.459146 2.190358 3.921787 2.167422 1.093159 3.448487 8.449210 8.978168 6.751412 7.066564 9.172682 8.136906 5.984666 4.680060 7.420589 7.582268 6.365598 2.537611 5.015885 0.000000 4.818129 3.978743 2.436830 7.875631 6.528886 2.695883 10.748460 9.834520 10.194978 8.507956 8.905780 6.054737 4.685700 3.464369 3.933336 2.189781 2.171394 3.449673 1.092963 11.071690 11.700979 9.727391 10.414108 10.993688 10.116011 8.831738 7.862324 8.615575 9.222753 6.824078 5.024385 2.550170 4.332902 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:7,8,9,15,16,18,19,10,11,12,14,17,13,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:34O1O1O1NN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s4s8;s4s9;s5;s1s12;s13;s14;s14;s6;s15s17;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7940256 0.1412452 0.1209621 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= 8679 LenP2D= 27968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.47D-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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -892.565550611524 -892.596374720854 -0.030824109330 -890.535720872950 2.060653847904 -892.814875665562 -2.279154792613 -892.971330626777 -0.156454961215 -892.989238847335 -0.017908220558 -893.029867695964 -0.040628848629 -893.057716332771 -0.027848636807 -893.060849310419 -0.003132977648 -893.061244108326 -0.000394797908 -893.061323531294 -0.000079422967 -893.061326260704 -0.000002729410 -893.061368463052 -0.000042202348 -893.061345290400 0.000023172652 -893.061369055293 -0.000023764894 -893.061370322819 -0.000001267525 -893.061370365431 -0.000000042613 -893.061370379934 -0.000000014503 -893.061370410507 -0.000000030573 -893.061370411597 -0.000000001090 -893.061370411744 -0.000000000147 -893.061370411774 -0.000000000030 -893.061370412 22 8.889014975751e+02 -4.720803145078e+03 1.620141646821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064287. IVT= 167262 IEndB= 167262 NGot= 4160749568 MDV= 3865082102 LenX= 3865082102 LenY= 3865033261 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= 4160749004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907186. 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= 9.12D+02 1.48D+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= 4.49D+02 4.55D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.82D+00 1.04D-01. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.40D-03 4.54D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.20D-07 4.29D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.03D-11 8.77D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 4.44D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 498 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.381 -11.881 199.650 -4.502 3.123 88.749 548.827 -95.409 530.698 -15.303 13.369 143.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1620.600S Tue May 2 23:01:16 2017 -18.79689 -18.79672 -18.75036 -14.20718 -14.08460 -14.06601 -9.99271 -9.97426 -9.96226 -9.95639 -9.94250 -9.93943 -9.93382 -9.93323 -9.92672 -9.92572 -9.92504 -9.92250 -9.92144 -1.10554 -0.96653 -0.95009 -0.94262 -0.81468 -0.81125 -0.74509 -0.73671 -0.72305 -0.70111 -0.66363 -0.64242 -0.60463 -0.58264 -0.57118 -0.54816 -0.52858 -0.51117 -0.50833 -0.48428 -0.46464 -0.45940 -0.44834 -0.44368 -0.43088 -0.42682 -0.41596 -0.41211 -0.40629 -0.40513 -0.39603 -0.37736 -0.37680 -0.36572 -0.34899 -0.34728 -0.33929 -0.32847 -0.32081 -0.31362 -0.31300 -0.31009 -0.26598 -0.25422 -0.25224 -0.24946 -0.24674 -0.23470 -0.21074 -0.20765 -0.13989 -0.10577 -0.05849 -0.04934 0.02009 0.05260 0.06046 0.06272 0.07386 0.07889 0.08205 0.09719 0.09885 0.10497 0.11301 0.11767 0.12493 0.13157 0.14208 0.14723 0.14798 0.15566 0.16091 0.16633 0.16939 0.17521 0.17850 0.18303 0.18760 0.19458 0.19734 0.20297 0.22050 0.22753 0.23705 0.24114 0.25457 0.25724 0.26579 0.27284 0.27452 0.27801 0.28941 0.29854 0.30443 0.30932 0.31676 0.31867 0.31951 0.33056 0.34537 0.34670 0.35278 0.35408 0.37071 0.37292 0.37780 0.39362 0.40026 0.40082 0.40316 0.41312 0.41948 0.42287 0.43443 0.43646 0.44612 0.45810 0.47016 0.48475 0.49689 0.50388 0.51374 0.52280 0.54036 0.54300 0.54816 0.56532 0.58648 0.60269 0.61366 0.62605 0.64760 0.67175 0.67718 0.69667 0.71446 0.72450 0.73340 0.74092 0.75721 0.78355 0.78480 0.81261 0.82925 0.85510 0.86620 0.89045 0.90788 0.90968 0.91717 0.92021 0.92726 0.95436 0.96762 0.98464 1.00513 1.01900 1.03910 1.04688 1.06676 1.07999 1.08506 1.11110 1.11401 1.13272 1.14790 1.16880 1.19694 1.22002 1.22997 1.30711 1.31886 1.36255 1.38023 1.40423 1.42403 1.48120 1.53904 1.56072 1.69308 1.74878 22.25234 22.44759 22.46941 22.53648 22.55687 22.56460 22.56819 22.62999 22.63428 22.63542 22.66794 22.70936 22.76153 31.34514 31.38758 31.54178 41.45138 41.55156 41.55923 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 -0.243701 -0.210362 -0.206762 -0.086477 0.013127 0.024297 -0.404628 -0.379141 -0.385377 -0.362942 -0.374829 -0.362618 0.086201 0.283367 -0.287877 -0.327520 0.384856 -0.374877 -0.373040 0.200648 0.230687 0.213568 0.211792 0.213338 0.215407 0.215912 0.242652 0.230055 0.231764 0.227723 0.296615 0.290650 0.281507 0.285985 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 -0.243701 -0.210362 -0.206762 -0.086477 0.013127 0.024297 0.026707 0.046219 0.043368 0.095622 0.086990 -0.134895 0.086201 0.283367 0.008738 -0.036870 0.384856 -0.093370 -0.087055 0.00000 4.09477605e+00 -5.65688762e-01 -1.58144395e-01 3.10380585e+02 -1.18810697e+01 1.99650213e+02 -4.50226397e+00 3.12264325e+00 8.87485659e+01 -9.4461 -5.7810 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