Gaussian 09 GINC-KIMIK2152 CBGUSER 000110368 EM64L-G09RevD.01 9-Aug-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 202.1445999999999 0 1 AuxInfo=1/0/N:6,7,13,14,16,15,12,11,5,4,9,8,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:35OO1NCCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s3;s8;s1s2s9;s8;s9;s3;s3;s11;s12s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19069.inp" -scrdir="/scratch/" chk=000110368.chk nprocshared=12 mem=21GB #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 000110368 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 16 5 10 10 8 13 14 5 6 7 17 18 19 20 21 22 23 24 25 9 11 10 12 15 26 16 27 28 29 30 31 32 33 16 34 35 1.4215 1.3618 1.2212 1.413 1.4481 1.4481 1.5312 1.5301 1.5272 1.0949 1.0969 1.0962 1.0953 1.0952 1.0942 1.0951 1.0951 1.0954 1.3809 1.395 1.4848 1.382 1.3948 1.0869 1.395 1.086 1.0956 1.0955 1.0948 1.096 1.0957 1.0921 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 5 5 5 6 6 7 1 1 1 4 4 18 4 4 4 20 20 21 4 4 4 23 23 24 3 3 9 8 8 10 1 1 2 8 8 15 9 9 16 3 3 3 28 28 29 3 3 3 31 31 32 11 11 16 12 12 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 10 13 14 14 6 7 17 7 17 17 4 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 9 11 11 10 12 12 2 9 9 15 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 15 35 35 116.0505 120.3364 120.3358 119.3247 111.3685 110.42 109.0846 110.3321 107.4985 108.0245 109.9113 111.3214 107.2217 111.4937 110.3387 106.4134 110.6899 111.2266 111.2601 107.9665 107.5398 108.0053 110.8235 110.7821 111.3039 107.7405 108.0102 108.0431 121.8607 119.1054 119.0338 120.3758 121.9544 117.6699 125.9708 110.7618 123.2674 120.0003 120.9873 119.0114 119.0081 121.3886 119.6034 111.1034 111.0734 110.6453 107.3782 107.8503 108.6595 109.956 112.2911 111.0837 106.7216 107.4342 109.1467 120.0044 120.0058 119.9898 119.999 120.0009 120.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 13 13 14 14 8 8 8 14 14 14 8 8 8 13 13 13 6 6 6 7 7 7 17 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 3 3 11 11 3 3 9 9 8 8 12 12 8 8 10 10 8 8 26 26 9 9 27 27 11 11 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 5 5 5 10 10 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 4 18 19 2 9 9 11 9 11 28 29 30 28 29 30 31 32 33 31 32 33 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 12 10 12 15 26 15 26 1 2 1 2 16 27 16 27 16 34 16 34 15 35 15 35 12 35 12 35 90.0023 -34.0331 -150.0444 0.0062 -179.9457 -119.9907 60.0087 59.3567 -120.6438 161.4859 42.0263 -78.7435 -17.8681 -137.3277 101.9025 136.98 18.3157 -104.2294 -43.666 -162.3303 75.1246 60.8607 -175.2042 -57.18 -176.1971 -52.262 65.7623 -57.6305 66.3046 -175.6712 -179.4835 60.4892 -59.9711 57.524 -62.5034 177.0364 -60.045 179.9276 59.4674 178.4654 58.9257 -61.3113 -57.9901 -177.5298 62.2332 59.254 -60.2857 179.4773 -0.0048 179.9784 179.9957 -0.021 -179.9753 0.3871 0.0242 -179.6134 89.9335 -90.0199 -90.0504 89.9961 0.0163 179.9989 180.0 -0.0174 -0.0233 -179.9282 179.6215 -0.2834 -0.0147 179.9752 -179.9977 -0.0077 0.0185 -179.9715 179.9234 -0.0665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8410 LenP2D= 27630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.21D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00238 0.00310 0.00317 0.00377 0.00534 0.00776 0.01047 0.01577 0.02036 0.02138 0.02158 0.02165 0.02178 0.02227 0.02240 0.02421 0.03044 0.03761 0.04088 0.04679 0.04998 0.05379 0.05478 0.05561 0.05634 0.05683 0.05877 0.07197 0.07290 0.07540 0.07674 0.08327 0.12019 0.13778 0.15162 0.15851 0.15885 0.15952 0.15976 0.15992 0.16006 0.16018 0.16033 0.16076 0.16098 0.16137 0.16147 0.16206 0.16325 0.16539 0.16687 0.17128 0.21732 0.21941 0.23036 0.23540 0.24474 0.24910 0.25280 0.26415 0.27203 0.29588 0.29853 0.30669 0.32546 0.33537 0.33983 0.34054 0.34101 0.34159 0.34177 0.34206 0.34216 0.34242 0.34252 0.34297 0.34315 0.34356 0.34499 0.34754 0.35241 0.35257 0.35288 0.35317 0.36657 0.37864 0.39291 0.39570 0.41926 0.43030 0.45115 0.46147 0.46884 0.49837 0.51122 0.56621 0.66322 0.88520 RFO step: Lambda=-5.77953468D-08. 1 2 0.00088560 0.00000053 0.00000048 0.00000008 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 2.81634 2.65402 2.38259 2.64429 2.77607 2.77799 2.90176 2.92038 2.92493 2.09718 2.09127 2.09165 2.08926 2.09247 2.08519 2.08798 2.09054 2.09182 2.72899 2.71111 2.81618 2.69262 2.65302 2.06656 2.65327 2.06946 2.08591 2.08493 2.10272 2.09487 2.08269 2.09000 2.67836 2.07183 2.06772 2.01574 2.10282 2.14420 2.00822 1.94462 1.90504 1.87887 1.94583 1.89321 1.89436 1.87729 1.89629 1.89689 1.95654 1.95087 1.88460 1.93445 1.93013 1.93459 1.88161 1.89448 1.88692 1.92906 1.95177 1.93421 1.88365 1.87840 1.88420 2.15472 2.08079 2.04680 2.20863 2.08345 1.98542 2.11875 1.97845 2.18109 2.12378 2.08496 2.07280 2.12979 2.04452 2.10784 1.89909 1.93266 1.97322 1.87838 1.88297 1.89459 1.90714 1.92645 1.95850 1.88106 1.90328 1.88564 2.10640 2.07990 2.09639 2.06878 2.10408 2.11000 -3.06998 1.09167 -0.95491 0.00413 3.04459 -2.86159 0.32626 0.54438 -2.55096 2.77657 0.71544 -1.41497 -0.60978 -2.67092 1.48186 2.23381 0.16817 -1.93609 -0.65656 -2.72220 1.45673 1.08159 -3.11811 -0.99930 -3.04513 -0.96164 1.15717 -0.99215 1.09134 -3.07303 -3.08820 1.10921 -0.98331 1.06189 -1.02390 -3.11642 -1.02304 -3.10883 1.08184 3.12655 1.02753 -1.07572 -1.00088 -3.09991 1.08003 1.08336 -1.01566 -3.11891 0.29901 -2.96439 -2.88800 0.13178 3.01698 -0.06212 -0.08120 3.12289 0.48655 -2.76040 -2.53909 0.49714 -0.09223 3.09787 2.94251 -0.15058 -0.01433 -3.12206 3.06519 -0.04254 -0.00486 -3.11946 3.08650 -0.02810 0.05869 -3.10999 -3.11708 -0.00257 0.00007 -0.00002 -0.00005 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 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 0.00012 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00010 0.00001 0.00009 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00006 -0.00001 0.00006 -0.00011 -0.00003 0.00012 0.00005 0.00001 -0.00003 0.00005 -0.00014 -0.00015 0.00013 -0.00001 0.00011 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00004 -0.00003 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00008 -0.00004 0.00009 -0.00015 0.00007 -0.00004 0.00002 0.00002 -0.00006 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00003 0.00004 0.00000 -0.00002 -0.00010 0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00009 0.00000 0.00003 -0.00017 -0.00015 -0.00018 -0.00022 -0.00015 -0.00019 0.00044 0.00042 0.00048 0.00041 0.00039 0.00045 -0.00025 -0.00015 -0.00019 -0.00020 -0.00011 -0.00015 0.00023 0.00016 0.00038 0.00019 0.00012 0.00035 0.00021 0.00014 0.00036 -0.00051 -0.00054 -0.00049 -0.00043 -0.00046 -0.00041 -0.00043 -0.00046 -0.00041 0.00103 0.00104 0.00103 0.00090 0.00091 0.00090 0.00092 0.00093 0.00092 0.00000 0.00004 0.00003 0.00007 0.00003 -0.00004 -0.00001 -0.00008 0.00029 0.00032 0.00024 0.00027 -0.00008 -0.00010 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0.00011 -0.00001 0.00004 -0.00005 0.00003 0.00005 -0.00006 -0.00005 -0.00008 0.00004 0.00008 0.00000 0.00001 -0.00006 0.00008 -0.00003 0.00003 0.00011 -0.00013 0.00016 -0.00008 -0.00010 -0.00006 0.00009 -0.00002 -0.00008 0.00006 0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00010 0.00003 -0.00005 -0.00007 0.00000 -0.00001 0.00006 -0.00004 -0.00002 -0.00001 0.00004 -0.00003 0.00076 0.00069 0.00065 -0.00012 -0.00032 -0.00090 -0.00063 -0.00012 0.00014 0.00146 0.00145 0.00146 0.00073 0.00071 0.00073 -0.00107 -0.00107 -0.00104 -0.00032 -0.00031 -0.00029 0.00010 0.00005 0.00023 0.00015 0.00010 0.00028 0.00014 0.00009 0.00027 -0.00020 -0.00026 -0.00018 -0.00018 -0.00024 -0.00016 -0.00017 -0.00023 -0.00016 0.00117 0.00116 0.00117 0.00114 0.00113 0.00114 0.00113 0.00112 0.00112 0.00030 0.00040 0.00005 0.00015 -0.00025 -0.00036 0.00000 -0.00012 -0.00026 -0.00045 -0.00036 -0.00056 -0.00020 -0.00014 -0.00010 -0.00004 -0.00009 -0.00010 0.00003 0.00002 0.00010 0.00005 0.00004 -0.00001 0.00004 0.00009 0.00005 0.00010 2.81652 2.65398 2.38254 2.64432 2.77607 2.77796 2.90173 2.92042 2.92498 2.09715 2.09124 2.09163 2.08924 2.09248 2.08519 2.08798 2.09050 2.09181 2.72895 2.71108 2.81630 2.69255 2.65308 2.06654 2.65333 2.06945 2.08588 2.08494 2.10272 2.09490 2.08267 2.09000 2.67830 2.07183 2.06772 2.01587 2.10272 2.14412 2.00823 1.94457 1.90500 1.87894 1.94592 1.89317 1.89434 1.87727 1.89621 1.89682 1.95665 1.95082 1.88471 1.93444 1.93018 1.93453 1.88164 1.89453 1.88686 1.92901 1.95169 1.93425 1.88373 1.87840 1.88421 2.15465 2.08087 2.04677 2.20867 2.08356 1.98529 2.11891 1.97836 2.18100 2.12371 2.08505 2.07278 2.12971 2.04459 2.10786 1.89906 1.93268 1.97321 1.87840 1.88299 1.89457 1.90724 1.92648 1.95845 1.88099 1.90328 1.88563 2.10646 2.07985 2.09637 2.06876 2.10412 2.10998 -3.06921 1.09237 -0.95427 0.00401 3.04427 -2.86248 0.32563 0.54426 -2.55082 2.77803 0.71688 -1.41351 -0.60905 -2.67020 1.48259 2.23274 0.16710 -1.93713 -0.65688 -2.72251 1.45644 1.08169 -3.11805 -0.99906 -3.04498 -0.96153 1.15746 -0.99201 1.09143 -3.07276 -3.08840 1.10895 -0.98349 1.06171 -1.02414 -3.11658 -1.02322 -3.10906 1.08168 3.12772 1.02869 -1.07455 -0.99974 -3.09877 1.08117 1.08449 -1.01455 -3.11778 0.29931 -2.96399 -2.88795 0.13193 3.01673 -0.06248 -0.08120 3.12277 0.48630 -2.76085 -2.53946 0.49658 -0.09242 3.09773 2.94241 -0.15063 -0.01441 -3.12216 3.06522 -0.04252 -0.00476 -3.11941 3.08654 -0.02811 0.05873 -3.10990 -3.11703 -0.00247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.003950 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.006048e-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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 16 5 10 10 8 13 14 5 6 7 17 18 19 20 21 22 23 24 25 9 11 10 12 15 26 16 27 28 29 30 31 32 33 16 34 35 1.4903 1.4044 1.2608 1.3993 1.469 1.4701 1.5355 1.5454 1.5478 1.1098 1.1067 1.1069 1.1056 1.1073 1.1034 1.1049 1.1063 1.1069 1.4441 1.4347 1.4903 1.4249 1.4039 1.0936 1.4041 1.0951 1.1038 1.1033 1.1127 1.1086 1.1021 1.106 1.4173 1.0964 1.0942 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 5 5 5 6 6 7 1 1 1 4 4 18 4 4 4 20 20 21 4 4 4 23 23 24 3 3 9 8 8 10 1 1 2 8 8 15 9 9 16 3 3 3 28 28 29 3 3 3 31 31 32 11 11 16 12 12 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 10 13 14 14 6 7 17 7 17 17 4 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 9 11 11 10 12 12 2 9 9 15 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 15 35 35 115.4931 120.4826 122.8536 115.0623 111.4188 109.1507 107.6515 111.4881 108.473 108.5391 107.561 108.6496 108.6839 112.1015 111.7765 107.9797 110.8359 110.5885 110.8438 107.8082 108.5459 108.1125 110.527 111.8283 110.822 107.9254 107.6241 107.9567 123.4561 119.2206 117.2731 126.5454 119.3731 113.7563 121.3955 113.3566 124.9675 121.6835 119.4593 118.7626 122.028 117.1424 120.7704 108.8097 110.7332 113.0573 107.6234 107.8864 108.552 109.2712 110.3772 112.2139 107.777 109.05 108.0394 120.6877 119.1693 120.1145 118.5323 120.555 120.8943 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 13 13 14 14 8 8 8 14 14 14 8 8 8 13 13 13 6 6 6 7 7 7 17 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 3 3 11 11 3 3 9 9 8 8 12 12 8 8 10 10 8 8 26 26 9 9 27 27 11 11 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 5 5 5 10 10 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 4 18 19 2 9 9 11 9 11 28 29 30 28 29 30 31 32 33 31 32 33 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 12 10 12 15 26 15 26 1 2 1 2 16 27 16 27 16 34 16 34 15 35 15 35 12 35 12 -175.8966 62.5482 -54.7126 0.2367 174.4423 -163.9568 18.6934 31.1904 -146.1594 159.0857 40.9915 -81.072 -34.938 -153.0322 84.9043 127.988 9.6354 -110.9297 -37.618 -155.9705 83.4644 61.9705 -178.6543 -57.2554 -174.4729 -55.0977 66.3012 -56.846 62.5292 -176.0719 -176.9405 63.5529 -56.3396 60.8416 -58.665 -178.5575 -58.6161 -178.1226 61.9849 179.1381 58.873 -61.6341 -57.3464 -177.6115 61.8814 62.0721 -58.1931 -178.7002 17.132 -169.8471 -165.4703 7.5507 172.8601 -3.5592 -4.6524 178.9283 27.8773 -158.1592 -145.4793 28.4841 -5.2843 177.4947 168.5933 -8.6278 -0.8208 -178.881 175.6227 -2.4375 -0.2782 -178.7317 176.8437 -1.6098 3.3626 -178.1893 -178.5955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:6,7,13,14,16,15,12,11,5,4,9,8,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:35OO1NCCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s3;s8;s1s2s9;s8;s9;s3;s3;s11;s12s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302028 0.000000 3.406758 3.438467 0.000000 2.418252 3.353430 4.316854 0.000000 1.421539 2.718739 4.431394 1.531203 0.000000 2.929445 4.436900 4.288203 1.530120 2.528480 0.000000 3.761043 4.379791 5.753299 1.527205 2.511715 2.509487 0.000000 3.184907 3.256073 1.412970 4.829367 4.476790 4.921495 6.311694 0.000000 2.343620 2.384366 2.441967 4.405250 3.662925 4.787680 5.816131 1.380891 0.000000 1.361775 1.221192 2.878687 3.166468 2.361246 3.905438 4.462600 2.486979 1.484796 0.000000 4.409915 4.519646 2.420721 6.173608 5.770051 6.120078 7.673763 1.394960 2.392181 3.760593 0.000000 3.151297 3.218792 3.714657 5.463943 4.435677 5.873071 6.802519 2.415957 1.382013 2.453648 2.789721 0.000000 4.046848 4.652343 1.448101 4.597459 4.972193 4.077799 6.009998 2.482010 3.557917 3.951268 3.081144 4.745284 0.000000 3.810501 3.076644 1.448101 4.174189 4.502384 4.500867 5.405133 2.482002 3.114327 3.055613 3.545299 4.422007 2.499607 0.000000 4.898086 5.021844 3.700287 6.983730 6.303516 7.014664 8.463273 2.415997 2.762543 4.247069 1.394789 2.415988 4.397429 4.740281 0.000000 4.385715 4.492926 4.202598 6.681714 5.738229 6.908455 8.082297 2.789744 2.392866 3.738675 2.415868 1.395002 5.084302 5.095383 1.394753 0.000000 2.647418 2.891919 3.695078 1.094875 2.153980 2.132481 2.136792 4.385708 4.124304 2.927789 5.759742 5.323082 4.123255 3.270651 6.685315 6.501957 0.000000 2.087553 2.418693 4.962275 2.185994 1.096903 3.489096 2.717148 4.921781 3.946109 2.513488 6.226156 4.587001 5.721006 4.802683 6.666516 5.965080 2.551976 0.000000 2.035932 3.702470 5.258260 2.170920 1.096157 2.756581 2.806286 5.202398 4.343019 3.210539 6.399397 4.914271 5.638653 5.497531 6.814401 6.167457 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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|35 H 1S|2S 1.13232 0.85931 0.95048 0.87248 1.03358 1.24485 1.18001 0.16414 0.45018 0.31135 1.13247 0.85918 0.97292 0.85527 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AuxInfo=1/0/N:6,7,13,14,16,15,12,11,5,4,9,8,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:35OO1NCCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s3;s8;s1s2s9;s8;s9;s3;s3;s11;s12s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325305 0.000000 2.949451 4.304847 0.000000 2.441313 4.221777 4.732737 0.000000 1.490345 2.716069 4.306217 1.535547 0.000000 2.944103 4.859711 4.971612 1.545396 2.545453 0.000000 3.808876 5.134969 6.197211 1.547805 2.512568 2.556628 0.000000 2.968900 3.752432 1.399297 5.173949 4.453368 5.256101 6.659337 0.000000 2.419276 2.442173 2.504313 4.846784 3.781190 5.044442 6.216309 1.444118 0.000000 1.404449 1.260813 3.123005 3.741211 2.448544 4.216296 4.954410 2.620944 1.490260 0.000000 4.303482 4.899822 2.444649 6.451811 5.791966 6.315756 7.967704 1.434659 2.458144 3.866373 0.000000 3.606116 2.857653 3.775254 5.982805 4.804568 6.055411 7.277320 2.476755 1.424874 2.441717 2.805516 0.000000 4.152642 5.742926 1.469032 5.510781 5.421922 5.537761 6.970750 2.490305 3.825383 4.528932 2.874142 4.963967 0.000000 2.839624 4.077816 1.470051 4.347392 3.875223 5.029495 5.625711 2.520109 3.064097 3.111626 3.748986 4.418417 2.479656 0.000000 5.035237 5.101883 3.737086 7.300486 6.469401 7.097777 8.775520 2.478912 2.836952 4.303266 1.403920 2.425127 4.277100 4.919093 0.000000 4.775261 4.261625 4.273173 7.123028 6.071617 7.014997 8.493436 2.880840 2.474590 3.759314 2.451702 1.404052 5.167199 5.201025 1.417327 0.000000 2.623771 4.628341 4.247759 1.109781 2.150113 2.169497 2.172469 4.969690 4.910803 3.973693 6.260243 6.196484 4.870464 3.722299 7.274979 7.271667 0.000000 2.121468 2.712680 4.608835 2.204838 1.106651 3.521663 2.742925 4.850253 4.138440 2.734433 6.254646 5.161511 5.797686 3.845786 6.944442 6.493593 2.531055 0.000000 2.122057 2.603193 5.071487 2.200932 1.106851 2.798089 2.829856 4.953744 4.044929 2.677744 6.192958 4.790480 6.232179 4.802310 6.662346 6.077006 3.091025 1.790530 0.000000 3.919882 5.934457 5.583612 2.196822 3.508288 1.105588 2.823102 6.030161 5.995002 5.246832 7.026263 7.051913 5.911094 5.638199 7.894528 7.938926 2.507638 4.373907 3.830420 0.000000 3.402112 4.906128 5.736658 2.194956 2.832973 1.107287 2.802632 5.796043 5.365582 4.465788 6.798089 6.173293 6.406884 5.851246 7.396676 7.149298 3.096958 3.840977 2.635205 1.788074 0.000000 2.575954 4.631767 4.174506 2.195299 2.777882 1.103434 3.518818 4.377077 4.317723 3.774500 5.326507 5.326001 4.676575 4.507061 6.122004 6.155624 2.528684 3.812385 3.097246 1.793302 1.789787 0.000000 4.624275 6.167341 6.741932 2.194514 3.482120 2.790966 1.104914 7.324724 7.037878 5.873791 8.584455 8.149723 7.322090 6.215084 9.469862 9.301239 2.528510 3.768050 3.838574 2.604784 3.122080 3.814304 0.000000 4.111016 5.170656 6.401889 2.211984 2.772087 3.528474 1.106266 6.934276 6.456648 5.125958 8.312910 7.542826 7.246956 5.593179 9.142731 8.821352 2.523502 2.539905 3.204426 3.830003 3.833763 4.379536 1.788036 0.000000 4.168505 5.149425 6.833023 2.199791 2.779696 2.832458 1.106942 7.100526 6.477522 5.154624 8.369743 7.373419 7.696827 6.362120 9.032358 8.610374 3.101196 3.092564 2.644304 3.211106 2.626204 3.834217 1.785155 1.790032 0.000000 5.021099 5.880007 2.670020 6.976367 6.501004 6.781476 8.512016 2.190288 3.455050 4.782165 1.093578 3.898206 2.506408 4.037253 2.155091 3.431563 6.651327 6.969247 7.001181 7.359625 7.365638 5.757348 9.027288 8.870225 9.003628 0.000000 3.853635 2.469322 4.648264 6.109050 4.786237 6.260660 7.249710 3.451885 2.157141 2.560561 3.900091 1.095112 5.928080 5.073830 3.428136 2.178049 6.472738 5.068636 4.565687 7.319960 6.222622 5.676169 8.198097 7.473020 7.207174 4.993055 0.000000 4.314302 6.153078 2.102882 5.200363 5.370941 5.302811 6.563128 3.365247 4.549603 4.962903 3.944782 5.810588 1.103814 2.564130 5.345029 6.159219 4.399148 5.703440 6.288001 5.513386 6.283555 4.574879 6.786974 6.809082 7.396258 3.598064 6.700719 0.000000 4.416332 6.079672 2.126708 5.711607 5.710909 5.434076 7.215804 2.691197 4.020569 4.826680 2.728844 5.012252 1.103297 3.383674 4.044548 5.046716 5.192841 6.265178 6.405012 5.756793 6.232507 4.458759 7.513522 7.643979 7.862567 2.238738 6.010046 1.781317 0.000000 5.071148 6.410838 2.162542 6.543209 6.368006 6.641095 7.977723 2.992595 4.387651 5.255115 3.039528 5.384675 1.112713 2.994627 4.378025 5.404298 5.863928 6.640568 7.183554 7.013606 7.504535 5.783282 8.343354 8.176349 8.723607 2.418478 6.393808 1.791924 1.799052 0.000000 3.931800 5.067578 2.113207 5.215140 4.868494 5.940097 6.401395 3.274941 4.007054 4.173001 4.269363 5.280627 2.588939 1.108559 5.492915 5.924012 4.444571 4.724079 5.840577 6.433289 6.829552 5.439678 6.904145 6.272546 7.223841 4.334654 5.979994 2.509922 3.659352 2.752358 0.000000 2.768336 3.344852 2.122257 4.562546 3.737844 5.389954 5.743837 2.623331 2.702014 2.610373 3.906094 3.933396 3.388300 1.102110 4.846515 4.862537 4.125210 3.519112 4.550851 6.141764 6.070601 4.941295 6.486480 5.602790 6.366634 4.414464 4.436885 3.636412 4.227736 3.786528 1.785941 0.000000 2.474143 4.120810 2.147930 3.412042 3.197750 4.219464 4.629687 3.209083 3.560603 3.199445 4.516838 4.974890 2.968414 1.105982 5.685965 5.889716 2.675891 3.186413 4.235352 4.753833 5.109958 3.867387 5.158134 4.603766 5.444799 4.815399 5.517795 2.708808 3.742111 3.699972 1.803455 1.786833 0.000000 6.093345 6.175088 4.602693 8.304670 7.531880 8.006840 9.796772 3.462626 3.933089 5.396316 2.161807 3.423358 4.889146 5.847487 1.096367 2.184061 8.258729 8.031871 7.710473 8.749964 8.296111 6.990288 10.453676 10.196114 10.051940 2.464828 4.344276 5.981172 4.537901 4.832899 6.317320 5.836819 6.645380 0.000000 5.700554 4.902320 5.365832 8.017085 6.908132 7.868050 9.334450 3.974846 3.464019 4.608172 3.445550 2.174997 6.232839 6.261824 2.190578 1.094190 8.245686 7.320465 6.785637 8.813774 7.892285 7.035679 10.171680 9.669550 9.359822 4.334901 2.520697 7.239627 6.066389 6.420863 6.972496 5.854816 6.948104 2.529244 0.000000 0.8076187 0.3193542 0.2676539 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= 193 193 193 193 194 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8309 LenP2D= 27041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.70D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.650672103667 -710.680502321135 -0.029830217468 -710.876185517505 -0.195683196370 -710.133205162183 0.742980355323 -710.938682450875 -0.805477288692 -711.008496688196 -0.069814237321 -711.010801395436 -0.002304707240 -711.010867988705 -0.000066593269 -711.010892022388 -0.000024033683 -711.011023959858 -0.000131937471 -711.011023553674 0.000000406184 -711.011024419930 -0.000000866256 -711.011024472411 -0.000000052481 -711.011024536017 -0.000000063606 -711.011024539173 -0.000000003156 -711.011024539330 -0.000000000157 -711.011024539343 -0.000000000013 -711.011024539354 -0.000000000011 -711.011024539 18 7.086007318604e+02 -3.958197756861e+03 1.388021731096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198154547. IVT= 139796 IEndB= 139796 NGot= 2818572288 MDV= 2624357942 LenX= 2624357942 LenY= 2624318297 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.29743939e-01 -4.59162634e-01 5.61884740e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 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 1 1 1 1 0.015717282 0.002713493 0.019397001 -0.023810497 0.012168083 -0.043541565 -0.003066887 0.009233793 -0.003119881 -0.006021192 -0.002273776 0.003456273 -0.034839589 0.004334154 -0.001325779 0.003567305 -0.002729765 0.001632008 -0.000913397 0.002780407 -0.003772649 -0.000171497 -0.033046871 -0.000574463 -0.022295095 0.017015426 -0.003704094 0.031584350 -0.013130611 0.019915255 0.015314360 -0.004599224 0.007320040 0.011935708 0.014188483 0.001141725 0.005358678 -0.001344591 0.000049071 -0.002699364 -0.005093625 -0.002560042 0.009349950 -0.004146617 0.004505469 0.009289536 0.013490116 0.002602486 0.004961138 -0.000873164 -0.008024546 0.001356926 0.000909652 -0.008018209 0.000079058 0.000081663 0.007669694 -0.004026272 -0.005463018 -0.000998413 -0.003235943 0.003322220 0.006070304 0.006322816 -0.000703054 0.002264515 -0.003430484 -0.005056732 -0.000588594 -0.002105192 0.004212081 -0.006037128 -0.003716036 0.003284831 0.005699247 -0.000974980 -0.006275000 -0.001073215 -0.003737932 0.005165746 -0.000323626 -0.005036357 -0.001867468 -0.003117509 -0.000208887 0.002335536 0.006952176 0.005976739 -0.011157947 0.005108172 0.000610967 -0.008878895 -0.003405475 0.001208590 0.004639023 -0.000202992 -0.012728542 0.002947824 -0.006025760 0.006481811 -0.001163713 0.001353553 0.003902929 0.004981541 0.001276949 0.043541565 0.010024682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.041060987889 -711.041082411257 -0.000021423367 -711.041081941238 0.000000470019 -711.041082473790 -0.000000532552 -711.041082483029 -0.000000009239 -711.041082485512 -0.000000002483 -711.041082485693 -0.000000000181 -711.041082485686 0.000000000007 -711.041082485702 -0.000000000017 -711.041082486 9 7.074270567603e+02 -3.890008493555e+03 1.354740688609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198154547. IVT= 139796 IEndB= 139796 NGot= 2818572288 MDV= 2624357942 LenX= 2624357942 LenY= 2624318297 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790872 -18.741762 -14.023999 -10.014701 -9.953944 -9.943932 -9.931135 -9.924537 -9.913749 -9.908548 -9.906628 -9.902106 -9.899972 -9.894106 -9.887784 -9.878135 -0.991046 -0.911624 -0.868498 -0.768449 -0.732282 -0.691744 -0.679212 -0.656248 -0.631992 -0.614182 -0.602180 -0.559120 -0.528441 -0.511348 -0.499485 -0.476569 -0.445371 -0.430230 -0.429316 -0.419382 -0.409362 -0.396096 -0.388793 -0.385156 -0.378063 -0.374740 -0.361177 -0.357017 -0.350989 -0.342520 -0.336233 -0.332645 -0.322565 -0.315710 -0.306685 -0.300579 -0.294631 -0.288074 -0.279437 -0.249630 -0.240991 -0.226248 -0.211046 -0.166352 -0.065982 -0.025019 0.004008 0.060633 0.072321 0.074519 0.083805 0.100046 0.104173 0.110828 0.114823 0.120447 0.125860 0.137692 0.140618 0.141825 0.148618 0.149591 0.155272 0.157232 0.163767 0.172852 0.175478 0.179484 0.187113 0.197881 0.202208 0.205686 0.215550 0.221232 0.225471 0.228313 0.241954 0.246131 0.259953 0.266516 0.267950 0.277004 0.286234 0.290521 0.297965 0.299804 0.307133 0.317963 0.322320 0.337779 0.346806 0.347430 0.353647 0.355474 0.364348 0.368415 0.375697 0.378863 0.385117 0.398210 0.401431 0.417119 0.426503 0.435404 0.438540 0.442822 0.455393 0.458360 0.471736 0.475468 0.488077 0.502777 0.509392 0.525316 0.547757 0.569766 0.581880 0.610870 0.619376 0.632008 0.653846 0.694119 0.702989 0.715574 0.761301 0.791013 0.793215 0.817964 0.848191 0.866220 0.879318 0.897696 0.902211 0.932493 0.935943 0.945816 0.963603 0.976979 0.997842 1.012320 1.035565 1.048369 1.051079 1.058729 1.064222 1.076385 1.098592 1.109821 1.126648 1.131518 1.138196 1.149529 1.172805 1.184994 1.213363 1.239917 1.246981 1.254874 1.289472 1.328483 1.342655 1.353063 1.468739 1.541810 1.691210 1.784644 22.301002 22.483782 22.513672 22.542499 22.569237 22.582568 22.596158 22.616212 22.633676 22.667352 22.677595 22.705638 22.781972 31.553623 41.527825 41.580936 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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|35 H 1S|2S 1.13240 0.85927 0.94806 0.91399 0.97302 1.19799 1.24364 0.16995 0.39396 0.45094 1.13252 0.85918 0.97269 0.86456 1.29962 1.04717 1.03196 0.43691 0.25606 0.35923 1.15908 0.83122 0.80736 0.71384 1.11815 0.93789 1.03566 0.27591 0.06824 0.20407 1.17433 0.81416 0.72637 0.54318 0.85358 0.88883 0.86968 0.02423 0.13527 0.04586 1.17445 0.81412 0.74868 0.61800 0.69434 0.92121 0.95733 0.00364 0.13119 0.18884 1.17426 0.81435 0.72526 0.69003 0.93149 0.91557 0.85704 0.23703 0.21626 0.12960 1.17426 0.81433 0.72427 0.69624 0.86932 0.91536 0.91700 0.14772 0.21824 0.22162 1.17442 0.81391 0.76422 0.35523 0.86953 0.87165 0.81420 -0.06207 -0.08658 0.14197 1.17426 0.81392 0.74274 0.46564 0.87591 0.90163 0.85140 -0.01815 -0.14311 0.23768 1.17461 0.81381 0.79923 0.27607 0.87227 0.81732 0.75903 0.05778 0.10489 0.16447 1.17432 0.81407 0.74742 0.53101 0.86603 0.93692 0.83043 0.09196 0.12919 0.22945 1.17442 0.81398 0.75610 0.56353 0.88923 0.94438 0.76493 0.07379 0.17435 0.19554 1.17426 0.81438 0.73329 0.71265 0.94895 0.80160 0.93640 0.22463 0.10940 0.21669 1.17427 0.81434 0.73368 0.72380 0.91042 0.96026 0.81204 0.18097 0.21548 0.11866 1.17444 0.81409 0.75672 0.53841 0.90064 0.91768 0.77803 0.15872 -0.02551 0.22167 1.17436 0.81419 0.74925 0.52363 0.89802 0.91785 0.80720 0.09519 0.06835 0.21654 0.51531 0.28469 0.51378 0.26360 0.51130 0.26496 0.51136 0.28028 0.50969 0.28915 0.50895 0.24465 0.51049 0.26896 0.51095 0.27506 0.50945 0.28033 0.51780 0.24708 0.51191 0.22080 0.51281 0.24918 0.51186 0.24192 0.50990 0.26816 0.51280 0.26713 0.51289 0.23664 0.51084 0.24454 0.51643 0.26033 0.51559 0.25277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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 H H H H -0.283214 -0.259879 -0.151423 -0.075487 -0.251809 -0.690892 -0.698372 0.343509 0.098078 0.160516 -0.350808 -0.350253 -0.672234 -0.643920 -0.234883 -0.264595 0.199998 0.222615 0.223731 0.208360 0.201161 0.246400 0.220546 0.213984 0.210225 0.235123 0.267297 0.238012 0.246217 0.221946 0.220070 0.250473 0.244622 0.223243 0.231644 0.00000 -2.97408852e-01 -1.58326734e+00 1.48072751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7559 -4.0243 0.3764 4.1119 -86.4834 -93.4835 -98.4254 -1.2732 3.4269 5.2417 6.3140 -0.6861 -5.6280 -1.2732 3.4269 5.2417 31.3073 -19.6511 -19.9121 27.4911 8.9699 13.4327 7.5962 -4.5539 9.4008 -2.2442 -3916.6201 -1314.4752 -577.7724 71.5332 39.8634 67.5237 27.4494 -44.4362 -5.1053 -847.5531 -769.1877 -329.8955 -2.8054 -15.1018 13.7916 0 -711.0410825 3.981E-9 2.338E-5 4.6943402,-0.510088,-4.1842522,-0.946597,2.5478129,3.8970396 C01 [X(C13H19N1O2)] -0.2974089 -1.5832673 0.1480728 @ 0.000088039 -0.000000637 -0.000001887 0.000039677 -0.000030973 0.000040585 -0.000045918 -0.000006611 -0.000043356 0.000014000 -0.000004062 0.000004595 -0.000080101 0.000023892 -0.000028918 -0.000003917 -0.000019591 0.000012452 -0.000024328 0.000011971 -0.000030383 0.000025506 0.000003739 0.000032723 0.000072032 -0.000005073 0.000040597 -0.000070906 0.000021236 -0.000055803 -0.000021260 -0.000026003 -0.000013330 -0.000050217 0.000000593 -0.000031459 0.000003147 -0.000000247 0.000002448 0.000036133 0.000006167 0.000038687 -0.000004160 0.000041147 -0.000006932 0.000016097 -0.000036253 0.000025430 -0.000004023 0.000011385 -0.000000201 0.000010105 -0.000002379 0.000011378 -0.000004271 -0.000006682 0.000010539 -0.000002580 0.000005881 -0.000012288 0.000006607 -0.000000051 0.000004972 -0.000002064 0.000007626 -0.000008907 0.000004450 0.000006703 0.000003210 0.000011661 0.000001196 0.000010828 0.000002773 0.000002472 -0.000005753 -0.000004258 0.000001574 0.000005121 0.000005226 -0.000005726 0.000005172 0.000000947 -0.000000674 -0.000009723 -0.000005259 -0.000001148 -0.000003113 -0.000003318 -0.000000445 0.000000791 -0.000002137 0.000005977 -0.000012493 -0.000006851 0.000011358 0.000005144 -0.000003556 -0.000002570 -0.000004041 -0.000003239 -0.000005434 0.000006901 0.000005961 -0.000008354 0.000007013 202.1445999999999 AuxInfo=1/0/N:6,7,13,14,16,15,12,11,5,4,9,8,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:35OO1NCCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s3;s8;s1s2s9;s8;s9;s3;s3;s11;s12s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000110368 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:6,7,13,14,16,15,12,11,5,4,9,8,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:35OO1NCCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s3;s8;s1s2s9;s8;s9;s3;s3;s11;s12s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22573.inp" -scrdir="/scratch/" chk=000110368-Freq.chk nprocshared=12 mem=21GB #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 000110368 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000178 0.000045 0.048822 0.012321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.242254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.7996851626 198 460 198 60 60 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:6,7,13,14,16,15,12,11,5,4,9,8,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:35OO1NCCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s3;s8;s1s2s9;s8;s9;s3;s3;s11;s12s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325305 0.000000 2.949451 4.304847 0.000000 2.441313 4.221777 4.732737 0.000000 1.490345 2.716069 4.306217 1.535547 0.000000 2.944103 4.859711 4.971612 1.545396 2.545452 0.000000 3.808876 5.134969 6.197211 1.547806 2.512568 2.556628 0.000000 2.968899 3.752431 1.399297 5.173948 4.453368 5.256101 6.659337 0.000000 2.419275 2.442173 2.504313 4.846783 3.781189 5.044442 6.216309 1.444118 0.000000 1.404449 1.260813 3.123005 3.741211 2.448544 4.216296 4.954411 2.620943 1.490260 0.000000 4.303482 4.899823 2.444649 6.451812 5.791966 6.315756 7.967704 1.434660 2.458144 3.866373 0.000000 3.606115 2.857652 3.775254 5.982804 4.804568 6.055410 7.277320 2.476755 1.424874 2.441716 2.805517 0.000000 4.152642 5.742926 1.469032 5.510781 5.421922 5.537762 6.970750 2.490304 3.825383 4.528931 2.874142 4.963967 0.000000 2.839625 4.077816 1.470052 4.347392 3.875223 5.029495 5.625712 2.520108 3.064097 3.111626 3.748986 4.418416 2.479656 0.000000 5.035237 5.101883 3.737086 7.300486 6.469401 7.097777 8.775520 2.478913 2.836952 4.303266 1.403920 2.425127 4.277100 4.919093 0.000000 4.775260 4.261625 4.273172 7.123027 6.071617 7.014996 8.493436 2.880839 2.474590 3.759313 2.451701 1.404052 5.167198 5.201024 1.417327 0.000000 2.623771 4.628341 4.247760 1.109781 2.150113 2.169497 2.172469 4.969690 4.910802 3.973693 6.260244 6.196483 4.870465 3.722300 7.274980 7.271667 0.000000 2.121468 2.712681 4.608835 2.204839 1.106652 3.521663 2.742925 4.850252 4.138440 2.734433 6.254647 5.161511 5.797686 3.845786 6.944442 6.493592 2.531055 0.000000 2.122057 2.603192 5.071487 2.200932 1.106851 2.798089 2.829856 4.953744 4.044928 2.677743 6.192958 4.790479 6.232179 4.802310 6.662346 6.077005 3.091025 1.790530 0.000000 3.919881 5.934457 5.583612 2.196821 3.508288 1.105587 2.823102 6.030160 5.995001 5.246832 7.026263 7.051912 5.911094 5.638199 7.894528 7.938925 2.507638 4.373906 3.830420 0.000000 3.402111 4.906128 5.736658 2.194956 2.832973 1.107287 2.802632 5.796043 5.365582 4.465788 6.798089 6.173293 6.406884 5.851247 7.396677 7.149297 3.096958 3.840978 2.635205 1.788074 0.000000 2.575955 4.631768 4.174507 2.195299 2.777882 1.103434 3.518818 4.377077 4.317724 3.774501 5.326508 5.326001 4.676576 4.507062 6.122005 6.155624 2.528685 3.812386 3.097247 1.793301 1.789787 0.000000 4.624275 6.167341 6.741932 2.194514 3.482120 2.790966 1.104914 7.324723 7.037877 5.873791 8.584455 8.149722 7.322090 6.215084 9.469862 9.301238 2.528509 3.768050 3.838575 2.604783 3.122080 3.814303 0.000000 4.111017 5.170656 6.401890 2.211985 2.772088 3.528475 1.106266 6.934276 6.456648 5.125958 8.312911 7.542826 7.246956 5.593180 9.142732 8.821352 2.523502 2.539906 3.204427 3.830003 3.833764 4.379537 1.788037 0.000000 4.168504 5.149425 6.833023 2.199791 2.779696 2.832457 1.106942 7.100525 6.477521 5.154624 8.369743 7.373418 7.696827 6.362120 9.032358 8.610373 3.101195 3.092564 2.644304 3.211106 2.626203 3.834216 1.785156 1.790032 0.000000 5.021099 5.880007 2.670020 6.976367 6.501004 6.781476 8.512017 2.190288 3.455050 4.782165 1.093579 3.898207 2.506408 4.037253 2.155092 3.431563 6.651327 6.969247 7.001181 7.359625 7.365638 5.757349 9.027288 8.870225 9.003627 0.000000 3.853635 2.469322 4.648264 6.109050 4.786237 6.260660 7.249711 3.451884 2.157141 2.560561 3.900091 1.095112 5.928080 5.073829 3.428136 2.178048 6.472738 5.068636 4.565687 7.319960 6.222623 5.676170 8.198097 7.473020 7.207174 4.993055 0.000000 4.314303 6.153078 2.102882 5.200363 5.370941 5.302811 6.563128 3.365247 4.549603 4.962903 3.944782 5.810588 1.103815 2.564130 5.345029 6.159219 4.399148 5.703440 6.288001 5.513386 6.283555 4.574880 6.786974 6.809082 7.396258 3.598064 6.700719 0.000000 4.416332 6.079672 2.126708 5.711607 5.710910 5.434076 7.215804 2.691198 4.020569 4.826680 2.728844 5.012252 1.103297 3.383675 4.044548 5.046715 5.192842 6.265179 6.405012 5.756793 6.232507 4.458760 7.513522 7.643980 7.862567 2.238738 6.010045 1.781318 0.000000 5.071149 6.410838 2.162541 6.543209 6.368006 6.641095 7.977723 2.992595 4.387651 5.255115 3.039528 5.384675 1.112713 2.994628 4.378025 5.404297 5.863928 6.640568 7.183553 7.013605 7.504535 5.783283 8.343353 8.176349 8.723607 2.418478 6.393808 1.791923 1.799052 0.000000 3.931800 5.067578 2.113208 5.215140 4.868494 5.940098 6.401395 3.274941 4.007053 4.173001 4.269364 5.280626 2.588939 1.108559 5.492915 5.924012 4.444571 4.724079 5.840577 6.433289 6.829552 5.439679 6.904145 6.272547 7.223841 4.334654 5.979994 2.509923 3.659353 2.752358 0.000000 2.768336 3.344853 2.122258 4.562547 3.737845 5.389954 5.743837 2.623330 2.702013 2.610374 3.906094 3.933396 3.388300 1.102110 4.846516 4.862537 4.125210 3.519112 4.550851 6.141764 6.070601 4.941296 6.486481 5.602791 6.366634 4.414464 4.436885 3.636412 4.227736 3.786529 1.785941 0.000000 2.474143 4.120810 2.147931 3.412042 3.197750 4.219464 4.629687 3.209082 3.560602 3.199445 4.516838 4.974889 2.968413 1.105983 5.685965 5.889715 2.675892 3.186413 4.235352 4.753833 5.109959 3.867387 5.158134 4.603767 5.444799 4.815399 5.517794 2.708809 3.742112 3.699972 1.803455 1.786833 0.000000 6.093345 6.175088 4.602693 8.304670 7.531880 8.006840 9.796772 3.462626 3.933090 5.396316 2.161807 3.423358 4.889146 5.847487 1.096367 2.184060 8.258729 8.031871 7.710472 8.749964 8.296111 6.990289 10.453676 10.196115 10.051939 2.464829 4.344275 5.981172 4.537901 4.832899 6.317319 5.836819 6.645380 0.000000 5.700554 4.902320 5.365832 8.017085 6.908132 7.868050 9.334450 3.974846 3.464019 4.608172 3.445550 2.174998 6.232839 6.261824 2.190578 1.094191 8.245686 7.320465 6.785636 8.813774 7.892285 7.035680 10.171680 9.669551 9.359822 4.334902 2.520697 7.239628 6.066390 6.420863 6.972496 5.854816 6.948104 2.529244 0.000000 C13H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:6,7,13,14,16,15,12,11,5,4,9,8,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:35OO1NCCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s3;s8;s1s2s9;s8;s9;s3;s3;s11;s12s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8076188 0.3193542 0.2676539 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= 9045 NPrTT= 45543 LenC2= 8309 LenP2D= 27041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.70D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.693400635237 -710.667588338687 0.025812296550 -710.877698862922 -0.210110524235 -710.299957609548 0.577741253374 -710.997832055237 -0.697874445689 -711.037551388354 -0.039719333117 -711.041073225411 -0.003521837057 -711.041175647808 -0.000102422398 -711.041198756145 -0.000023108336 -711.041203683201 -0.000004927056 -711.041029268876 0.000174414325 -711.041029563309 -0.000000294432 -711.041029495009 0.000000068300 -711.041029663747 -0.000000168738 -711.041029687814 -0.000000024067 -711.041029688501 -0.000000000687 -711.041029688585 -0.000000000084 -711.041029688574 0.000000000011 -711.041029689 18 7.074272909803e+02 -3.890008922818e+03 1.354740916986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154879. IVT= 140128 IEndB= 140128 NGot= 2818572288 MDV= 2624357610 LenX= 2624357610 LenY= 2624317965 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025005. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 4.25D+02 1.39D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.57D+02 2.36D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 6.93D-01 6.58D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.75D-04 8.32D-04. 56 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.37D-08 8.53D-06. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 1.09D-12 9.03D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 4.49D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 481 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.365 7.853 173.227 -24.069 -0.136 110.549 316.665 13.752 361.821 -60.915 12.406 185.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1852.400S Wed Aug 9 23:05:39 2017 -18.79088 -18.74176 -14.02398 -10.01470 -9.95393 -9.94394 -9.93114 -9.92453 -9.91374 -9.90855 -9.90661 -9.90210 -9.89996 -9.89410 -9.88778 -9.87814 -0.99105 -0.91163 -0.86849 -0.76844 -0.73228 -0.69174 -0.67921 -0.65625 -0.63199 -0.61418 -0.60218 -0.55912 -0.52844 -0.51135 -0.49948 -0.47656 -0.44537 -0.43023 -0.42932 -0.41938 -0.40936 -0.39610 -0.38879 -0.38515 -0.37806 -0.37474 -0.36118 -0.35702 -0.35099 -0.34252 -0.33623 -0.33264 -0.32256 -0.31571 -0.30668 -0.30058 -0.29463 -0.28808 -0.27944 -0.24963 -0.24099 -0.22625 -0.21105 -0.16635 -0.06598 -0.02501 0.00401 0.06063 0.07233 0.07454 0.08381 0.10005 0.10418 0.11084 0.11482 0.12045 0.12586 0.13770 0.14063 0.14183 0.14862 0.14959 0.15527 0.15723 0.16376 0.17287 0.17548 0.17949 0.18711 0.19788 0.20221 0.20569 0.21556 0.22124 0.22548 0.22832 0.24197 0.24613 0.25998 0.26653 0.26796 0.27702 0.28624 0.29054 0.29796 0.29981 0.30715 0.31797 0.32234 0.33777 0.34681 0.34744 0.35366 0.35549 0.36437 0.36842 0.37571 0.37887 0.38512 0.39822 0.40148 0.41718 0.42651 0.43542 0.43857 0.44283 0.45541 0.45838 0.47175 0.47548 0.48808 0.50279 0.50940 0.52531 0.54778 0.56979 0.58190 0.61088 0.61940 0.63201 0.65383 0.69413 0.70301 0.71557 0.76129 0.79102 0.79322 0.81797 0.84820 0.86622 0.87932 0.89769 0.90222 0.93249 0.93594 0.94582 0.96361 0.97697 0.99784 1.01232 1.03557 1.04837 1.05108 1.05873 1.06422 1.07642 1.09861 1.10982 1.12665 1.13152 1.13820 1.14954 1.17280 1.18499 1.21336 1.23991 1.24698 1.25488 1.28948 1.32849 1.34268 1.35308 1.46875 1.54185 1.69122 1.78465 22.30101 22.48378 22.51368 22.54250 22.56924 22.58258 22.59616 22.61622 22.63368 22.66736 22.67760 22.70565 22.78198 31.55364 41.52782 41.58093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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 H H H H -0.283284 -0.259904 -0.151528 -0.075289 -0.251923 -0.690958 -0.698429 0.343625 0.097937 0.160634 -0.350698 -0.350146 -0.672236 -0.643849 -0.234906 -0.264617 0.199956 0.222628 0.223747 0.208367 0.201175 0.246409 0.220550 0.213981 0.210224 0.235096 0.267268 0.238017 0.246204 0.221945 0.220049 0.250451 0.244605 0.223250 0.231650 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 O O N C C C C C C C C C C C C C -0.283284 -0.259904 -0.151528 0.124666 0.194452 -0.035008 -0.053673 0.343625 0.097937 0.160634 -0.115602 -0.082879 0.033930 0.071256 -0.011656 -0.032968 0.00000 2.05878666e-01 1.59314137e+00 1.92291531e-01 1.97365459e+02 7.85288082e+00 1.73226602e+02 -2.40689223e+01 -1.36281879e-01 1.10548888e+02 -13.3129 -8.9951 -3.8792 0.0001 0.0004 0.0005 23.6058 37.0642 53.3046 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1072 36.9968 53.2847 65.1208 98.9978 104.2650 132.6675 162.5702 195.5239 198.7964 211.7316 233.4424 235.0336 241.2876 256.7472 298.9063 301.1144 353.6664 373.6702 390.5288 417.5072 437.9824 474.4556 520.1283 547.9418 559.7572 636.1294 684.7352 729.5892 754.9900 763.3449 794.4822 843.1752 850.3624 887.5052 910.9658 921.8403 953.1093 959.6851 962.0749 968.6675 981.5245 1027.5714 1057.9705 1063.5921 1094.1347 1101.5848 1120.9993 1135.1639 1148.9520 1165.0009 1176.1972 1188.5812 1215.0996 1225.7097 1235.2580 1285.6929 1293.8207 1335.6926 1353.3428 1364.0688 1375.3014 1386.9551 1395.7071 1430.2200 1432.6004 1450.2712 1462.2576 1466.2183 1468.5857 1474.6809 1476.5515 1481.3321 1482.9249 1487.3879 1489.8439 1516.9736 1563.1534 1586.3357 1615.4442 2924.4224 2958.1865 2971.3426 2974.9725 2976.4413 2990.8770 3033.3603 3038.3878 3054.5648 3062.7670 3071.0910 3077.6138 3087.1877 3091.5647 3092.4946 3127.9175 3146.4928 3161.8284 3172.3192 2.8372 3.4109 3.5094 5.9357 2.9351 3.2703 2.8262 3.2299 1.3438 1.1590 1.5021 1.1789 2.2277 2.8389 2.0577 3.9642 4.0178 3.1204 3.6625 2.5652 2.0820 3.2955 3.7045 3.5031 3.6829 5.0168 6.1830 4.3795 5.9891 3.3244 1.5371 4.8385 3.1970 1.5074 1.7989 1.5831 1.4601 3.0397 1.4337 1.6697 1.8910 1.3353 6.1832 2.0643 1.6066 1.2587 2.0505 1.3952 1.9932 1.7307 1.7677 1.0888 1.7272 2.1104 1.2875 3.4850 1.7767 1.3745 1.4544 2.0026 2.0283 1.2187 4.3255 1.2494 1.3840 1.4064 1.5140 1.0684 1.0568 1.0459 1.1151 1.1307 1.0498 1.0463 1.1342 1.0600 2.0793 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