Gaussian 09 GINC-KIMIK2063 CBGUSER 000065119 EM64L-G09RevD.01 30-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 212.11799999999988 0 1 AuxInfo=1/0/N:16,9,8,12,11,14,10,7,15,13,6,5,2,4,3,1/CRV:4.3,6.3,9.3,10.3,14.1,15.1/rA:30OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s5;s7;s8;s1s9;s2s10;s5;s3s5s6;s12;s4s6s14;s14;s7;s8;s8;s9;s9;s10;s11;s11;s12;s6;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-586.inp" -scrdir="/scratch/" chk=000065119.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065119 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 16 16 16 7 10 11 27 13 15 7 12 13 13 15 26 8 17 9 18 19 10 20 21 11 22 23 24 14 25 15 16 28 29 30 1.4346 1.4382 1.419 0.9724 1.2327 1.2282 1.4331 1.3798 1.4012 1.3994 1.3866 1.0162 1.5164 1.0967 1.5085 1.0968 1.0941 1.5205 1.097 1.0936 1.5228 1.0956 1.0927 1.0948 1.3389 1.0804 1.487 1.4949 1.0949 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 7 7 12 13 13 15 1 1 1 5 5 8 7 7 7 9 9 18 8 8 8 10 10 20 1 1 1 9 9 11 2 2 2 10 10 23 5 5 14 3 3 5 12 12 15 4 4 6 14 14 14 28 28 29 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 27 12 13 13 15 26 26 5 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 9 11 22 11 22 22 10 23 24 23 24 24 14 25 25 5 6 6 15 16 16 6 14 14 28 29 30 29 30 30 108.8963 107.6709 117.746 120.4963 121.7578 126.9754 116.4239 116.6007 109.4327 106.9553 107.2595 112.8774 110.0083 110.1085 101.9209 111.7263 112.6686 109.7289 113.3758 107.4305 102.6829 109.1344 113.6018 109.482 113.9342 107.8603 106.4627 108.4193 107.7157 113.0549 111.2106 109.7513 108.9169 107.8954 108.3435 112.5803 111.0292 107.9446 123.7435 118.0481 118.2071 124.5425 121.1109 114.3465 118.3513 123.5968 118.0518 123.568 121.6065 114.8255 110.4377 111.9756 110.4402 107.6592 108.5356 107.6646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 27 27 27 12 12 12 13 13 13 7 7 13 13 7 7 12 12 15 15 26 26 13 13 26 26 1 1 1 5 5 5 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 1 1 1 9 9 9 22 22 22 5 5 25 25 12 12 16 16 12 12 12 15 15 15 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 7 7 7 10 10 10 11 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 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 14 14 14 14 15 15 15 15 16 16 16 16 16 16 5 8 17 9 11 22 10 23 24 1 8 17 1 8 17 14 25 14 25 3 6 3 6 3 5 3 5 4 14 4 14 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 11 22 1 11 22 1 11 22 2 23 24 2 23 24 2 23 24 15 16 15 16 4 6 4 6 28 29 30 28 29 30 -135.4485 -12.8643 105.2409 -10.2764 111.649 -129.6459 60.4966 -177.0104 -60.385 32.6621 -86.3182 150.2621 -147.3447 93.675 -29.7446 -179.9886 0.4446 0.0183 -179.5486 0.0063 179.9956 179.9993 -0.0115 179.9724 -0.0172 0.0003 -179.9893 -179.9507 0.0361 0.0214 -179.9918 30.5749 -86.5234 152.4202 150.9832 33.8849 -87.1715 -85.6526 157.249 36.1927 -35.46 80.639 -158.9727 83.0711 -160.83 -40.4416 -156.8168 -40.7179 79.6704 29.1211 -89.8156 146.1886 -86.7278 154.3354 30.3397 152.4118 33.4751 -90.5207 61.7341 -57.89 -179.0454 179.5324 59.9083 -61.2471 -55.6756 -175.2998 63.5449 0.0025 -179.9988 179.5687 -0.4326 179.9597 -0.0274 -0.0391 179.9738 119.9704 0.0054 -119.9682 -60.0308 -179.9959 60.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7137 LenP2D= 24006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.37D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00264 0.00577 0.00866 0.01059 0.01130 0.01483 0.01540 0.01613 0.01773 0.01799 0.02297 0.02858 0.03160 0.03462 0.04187 0.04281 0.04423 0.05007 0.05079 0.05546 0.05630 0.05895 0.06249 0.06879 0.07002 0.07177 0.07232 0.07403 0.07945 0.08057 0.08981 0.10088 0.11981 0.14137 0.15559 0.15712 0.16003 0.16006 0.16109 0.16278 0.16507 0.18351 0.20953 0.21494 0.22379 0.22937 0.23857 0.24414 0.24966 0.25097 0.25308 0.27537 0.28895 0.30399 0.31048 0.32560 0.32856 0.33447 0.34018 0.34090 0.34157 0.34228 0.34260 0.34301 0.34348 0.34396 0.34448 0.34604 0.34861 0.36055 0.36841 0.39309 0.42982 0.43321 0.43995 0.44708 0.45116 0.48486 0.50597 0.53021 0.56794 0.88171 0.91369 RFO step: Lambda=-2.38466391D-08. 1 2 0.00035775 0.00000008 0.00000005 0.00000003 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 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 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 2.76290 2.81789 2.77175 1.87191 2.39340 2.39311 2.83504 2.64247 2.66679 2.64511 2.70244 1.93703 2.93743 2.08320 2.93249 2.08633 2.07908 2.92049 2.08525 2.08651 2.91999 2.08962 2.08483 2.10007 2.60356 2.07035 2.77640 2.85194 2.08837 2.08456 2.08921 1.91140 1.91539 2.13495 2.01330 2.13493 2.23200 2.01938 2.03174 1.91141 1.86834 1.89939 1.97853 1.85265 1.95264 1.81080 1.91567 1.93631 1.94281 1.97528 1.88267 1.79275 1.93142 1.96144 1.91924 1.96805 1.89012 1.82156 1.95208 1.82294 1.96738 1.97662 1.91657 1.97732 1.82201 1.93679 1.94332 1.89289 1.88955 2.14315 2.01372 2.12601 2.14154 2.15568 1.98593 2.07874 2.14209 2.06227 2.09221 2.19950 1.99148 1.93179 1.93898 1.93475 1.90065 1.85506 1.90029 -2.08483 0.06680 2.18017 -0.42838 1.70371 -2.50762 0.84382 2.96098 -1.29040 0.36387 -1.72122 2.41161 -2.77527 1.42283 -0.72753 3.13776 -0.02961 -0.00646 3.10936 -0.01718 3.13241 3.12686 -0.00673 -3.11583 0.01770 0.01247 -3.13719 3.12972 -0.01422 0.00150 3.14074 0.31863 -1.75915 2.44506 2.42820 0.35042 -1.72856 -1.76067 2.44473 0.36576 -0.56328 1.48460 -2.68312 1.49578 -2.73952 -0.62405 -2.66351 -0.61563 1.49984 0.60938 -1.51263 2.58120 -1.44714 2.71404 0.52468 2.72470 0.60269 -1.58667 0.77163 -1.27581 2.93009 2.81786 0.77042 -1.30686 -1.24378 2.99196 0.91468 0.01011 3.13739 -3.10408 0.02321 3.13852 -0.00056 0.01058 -3.12850 2.17702 0.06320 -2.05219 -0.97875 -3.09257 1.07522 0.00005 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00012 -0.00003 0.00003 0.00000 0.00003 -0.00011 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00005 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00003 -0.00001 -0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00004 0.00001 -0.00005 0.00002 -0.00008 0.00007 0.00000 -0.00005 -0.00001 0.00007 0.00006 -0.00009 -0.00003 0.00000 -0.00007 0.00006 -0.00001 0.00005 -0.00002 -0.00007 0.00004 -0.00002 0.00002 0.00003 0.00001 0.00011 0.00001 -0.00010 0.00004 -0.00005 0.00006 -0.00003 0.00005 0.00010 -0.00021 0.00003 0.00005 -0.00012 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00027 -0.00021 -0.00035 0.00011 0.00005 0.00005 0.00028 0.00042 0.00047 0.00042 0.00043 0.00044 0.00043 0.00044 0.00046 -0.00017 -0.00020 -0.00018 -0.00021 0.00007 0.00012 0.00008 0.00013 0.00004 -0.00001 0.00003 -0.00002 -0.00009 -0.00005 -0.00008 -0.00004 0.00023 0.00018 0.00016 0.00024 0.00020 0.00018 0.00031 0.00027 0.00025 -0.00015 -0.00021 -0.00019 -0.00015 -0.00020 -0.00019 -0.00004 -0.00010 -0.00008 0.00004 -0.00004 0.00008 0.00014 0.00006 0.00018 0.00009 0.00002 0.00014 0.00029 0.00021 0.00025 0.00030 0.00023 0.00026 0.00024 0.00017 0.00020 0.00011 0.00011 0.00014 0.00013 0.00005 0.00000 0.00005 0.00000 -0.00007 -0.00009 -0.00012 -0.00008 -0.00010 -0.00013 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00005 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 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-0.00005 0.00003 -0.00026 -0.00018 -0.00030 0.00010 0.00008 0.00009 0.00058 0.00072 0.00074 0.00030 0.00031 0.00025 0.00025 0.00027 0.00021 -0.00034 -0.00026 -0.00029 -0.00021 0.00017 0.00019 0.00013 0.00014 0.00008 0.00006 0.00004 0.00002 -0.00014 -0.00013 -0.00009 -0.00009 0.00019 0.00017 0.00012 0.00018 0.00016 0.00011 0.00031 0.00030 0.00025 -0.00011 -0.00018 -0.00014 -0.00011 -0.00018 -0.00014 0.00000 -0.00007 -0.00003 0.00003 -0.00013 0.00006 0.00014 -0.00002 0.00017 0.00006 -0.00010 0.00010 0.00022 0.00012 0.00019 0.00031 0.00022 0.00028 0.00016 0.00006 0.00013 0.00021 0.00025 0.00013 0.00017 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 -0.00006 -0.00010 0.00001 -0.00002 -0.00006 2.76307 2.81775 2.77172 1.87195 2.39341 2.39316 2.83490 2.64246 2.66685 2.64508 2.70246 1.93703 2.93747 2.08319 2.93250 2.08630 2.07908 2.92056 2.08524 2.08650 2.91993 2.08963 2.08482 2.10011 2.60354 2.07030 2.77634 2.85194 2.08838 2.08453 2.08922 1.91140 1.91541 2.13498 2.01332 2.13488 2.23199 2.01935 2.03177 1.91138 1.86829 1.89933 1.97865 1.85272 1.95259 1.81079 1.91566 1.93624 1.94283 1.97527 1.88276 1.79272 1.93135 1.96147 1.91923 1.96808 1.89017 1.82161 1.95224 1.82295 1.96726 1.97661 1.91651 1.97739 1.82202 1.93684 1.94340 1.89270 1.88956 2.14319 2.01356 2.12614 2.14152 2.15570 1.98594 2.07873 2.14208 2.06229 2.09217 2.19951 1.99149 1.93178 1.93900 1.93474 1.90067 1.85501 1.90032 -2.08510 0.06662 2.17988 -0.42828 1.70379 -2.50753 0.84440 2.96170 -1.28965 0.36417 -1.72090 2.41187 -2.77502 1.42309 -0.72732 3.13742 -0.02987 -0.00675 3.10915 -0.01701 3.13260 3.12699 -0.00659 -3.11575 0.01776 0.01251 -3.13716 3.12958 -0.01435 0.00140 3.14066 0.31882 -1.75898 2.44518 2.42838 0.35058 -1.72845 -1.76036 2.44503 0.36600 -0.56339 1.48442 -2.68326 1.49567 -2.73970 -0.62420 -2.66351 -0.61570 1.49981 0.60941 -1.51276 2.58126 -1.44700 2.71402 0.52486 2.72476 0.60259 -1.58657 0.77185 -1.27569 2.93028 2.81817 0.77063 -1.30658 -1.24363 2.99202 0.91480 0.01032 3.13764 -3.10395 0.02337 3.13852 -0.00057 0.01054 -3.12854 2.17700 0.06314 -2.05229 -0.97874 -3.09260 1.07516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.002018 0.000358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.619305e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 16 16 16 7 10 11 27 13 15 7 12 13 13 15 26 8 17 9 18 19 10 20 21 11 22 23 24 14 25 15 16 28 29 30 1.4621 1.4912 1.4667 0.9906 1.2665 1.2664 1.5002 1.3983 1.4112 1.3997 1.4301 1.025 1.5544 1.1024 1.5518 1.104 1.1002 1.5455 1.1035 1.1041 1.5452 1.1058 1.1032 1.1113 1.3777 1.0956 1.4692 1.5092 1.1051 1.1031 1.1056 -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 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 7 11 7 7 12 13 13 15 1 1 1 5 5 8 7 7 7 9 9 18 8 8 8 10 10 20 1 1 1 9 9 11 2 2 2 10 10 23 5 5 14 3 3 5 12 12 15 4 4 6 14 14 14 28 28 29 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 27 12 13 13 15 26 26 5 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 9 11 22 11 22 22 10 23 24 23 24 24 14 25 25 5 6 6 15 16 16 6 14 14 28 29 30 29 30 30 109.5151 109.7437 122.3236 115.3537 122.3225 127.8841 115.7019 116.41 109.516 107.0481 108.8267 113.3617 106.1488 111.878 103.7514 109.7598 110.9425 111.3149 113.1754 107.8692 102.7171 110.6625 112.3822 109.9645 112.761 108.2957 104.3676 111.846 104.4466 112.7226 113.2518 109.8116 113.2923 104.3938 110.9698 111.3439 108.4545 108.2634 122.7937 115.3777 121.8116 122.7012 123.5115 113.7856 119.1028 122.7329 118.1595 119.8747 126.0219 114.1033 110.6832 111.0956 110.8532 108.899 106.2869 108.8786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 27 27 27 12 12 12 13 13 13 7 7 13 13 7 7 12 12 15 15 26 26 13 13 26 26 1 1 1 5 5 5 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 1 1 1 9 9 9 22 22 22 5 5 25 25 12 12 16 16 12 12 12 15 15 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 7 7 7 10 10 10 11 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 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 14 14 14 14 15 15 15 15 16 16 16 16 16 5 8 17 9 11 22 10 23 24 1 8 17 1 8 17 14 25 14 25 3 6 3 6 3 5 3 5 4 14 4 14 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 11 22 1 11 22 1 11 22 2 23 24 2 23 24 2 23 24 15 16 15 16 4 6 4 6 28 29 30 28 29 -119.4521 3.8276 124.9147 -24.5445 97.6153 -143.676 48.3473 169.6519 -73.9343 20.8482 -98.6185 138.1753 -159.0114 81.522 -41.6842 179.7802 -1.6967 -0.3701 178.1531 -0.9843 179.4737 179.1561 -0.3858 -178.5238 1.0139 0.7147 -179.7475 179.3197 -0.8148 0.0857 179.9512 18.2562 -100.792 140.0914 139.1256 20.0774 -99.0392 -100.8789 140.0728 20.9563 -32.2738 85.0613 -153.7313 85.7019 -156.963 -35.7556 -152.6081 -35.273 85.9344 34.9149 -86.6671 147.8918 -82.9148 155.5032 30.0621 156.1137 34.5317 -90.9094 44.2112 -73.0985 167.882 161.4514 44.1417 -74.8778 -71.2636 171.4267 52.4072 0.5793 179.7594 -177.8504 1.3296 179.8238 -0.032 0.6062 -179.2496 124.7343 3.6211 -117.5818 -56.0783 -177.1915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:16,9,8,12,11,14,10,7,15,13,6,5,2,4,3,1/CRV:4.3,6.3,9.3,10.3,14.1,15.1/rA:30OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s5;s7;s8;s1s9;s2s10;s5;s3s5s6;s12;s4s6s14;s14;s7;s8;s8;s9;s9;s10;s11;s11;s12;s6;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.805257 0.000000 4.116693 6.716192 0.000000 6.068873 7.285700 4.598802 0.000000 2.340914 4.535184 2.332761 4.044281 0.000000 4.632463 6.603592 2.293569 2.305325 2.353350 0.000000 1.434617 4.044004 2.835943 5.476174 1.433087 3.690234 0.000000 2.371998 4.328270 3.559971 6.221750 2.458213 4.502814 1.516386 0.000000 2.370682 3.763381 4.838206 7.483546 3.608214 5.851783 2.349500 1.508540 0.000000 1.438247 2.394485 5.165022 7.190840 3.456878 5.807212 2.337334 2.365375 1.520548 0.000000 2.402434 1.418956 6.084386 7.179451 4.021765 6.228991 3.325707 3.179531 2.538645 1.522842 0.000000 2.656365 3.960936 3.574674 3.549796 1.379753 2.706209 2.408015 3.213385 4.156245 3.660908 3.701667 0.000000 3.593130 5.926658 1.232724 3.610846 1.401198 1.399363 2.460728 3.331498 4.650899 4.731019 5.403509 2.429442 0.000000 3.958535 4.925304 4.094572 2.373579 2.397656 2.421866 3.668805 4.419607 5.456644 4.969176 4.830994 1.338916 2.862044 0.000000 4.884005 6.305005 3.594201 1.228175 2.816106 1.386647 4.248128 5.032871 6.284183 6.014758 6.111214 2.427927 2.493036 1.487009 0.000000 4.886071 5.045426 5.588984 2.846851 3.784713 3.785557 4.901071 5.538237 6.393166 5.722972 5.210036 2.498540 4.356686 1.494942 2.556728 0.000000 2.048056 4.837993 2.510689 5.969989 2.081355 3.947349 1.096712 2.155390 2.805523 2.941418 4.189076 3.277837 2.589710 4.433429 4.761723 5.753816 0.000000 2.868960 4.253925 3.991862 5.840285 2.587650 4.428274 2.175736 1.096833 2.143790 2.791563 3.063258 2.947171 3.513667 4.008346 4.724833 4.972262 3.053142 0.000000 3.303153 5.412625 3.312888 6.546422 2.976044 4.638200 2.185219 1.094065 2.186854 3.336229 4.235409 3.960427 3.422584 5.047851 5.391624 6.275365 2.400268 1.766053 0.000000 2.841061 4.514687 4.939874 8.143897 4.139364 6.316245 2.744729 2.136364 1.097021 2.151316 3.436505 4.910994 5.002276 6.227024 6.922869 7.268233 2.766834 3.028513 2.409378 0.000000 3.312215 4.042194 5.709611 8.122846 4.448504 6.618675 3.329720 2.189215 1.093592 2.203909 2.680016 4.836923 5.492901 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1.105777 2.183706 4.546402 5.633589 5.879098 6.948199 6.547463 3.784740 3.956674 4.197221 2.418195 2.811714 0.000000 2.898741 2.042794 5.387275 6.365184 3.464876 5.371973 3.232389 2.905161 2.730572 2.201293 1.103245 3.157671 4.679464 4.168708 5.273519 4.672605 4.315922 2.467689 3.956605 3.799333 2.718976 3.105120 0.000000 3.448420 2.133785 6.784144 8.042484 4.901703 7.019600 4.268185 3.888365 2.928997 2.170202 1.111309 4.638346 6.199521 5.727316 6.935181 6.060947 5.212268 3.802211 4.877904 3.735004 2.690664 2.452831 1.794605 0.000000 2.347902 2.244333 4.463502 4.585117 2.113957 3.817603 2.684689 3.557774 3.999847 3.032941 2.707760 1.095583 3.411568 2.165596 3.468634 2.792018 3.567496 3.401407 4.530672 4.828531 4.600857 3.795368 2.550784 3.788508 0.000000 5.650882 7.022351 2.547012 2.523221 3.275774 1.025033 4.516830 5.182456 6.644858 6.707157 6.938247 3.750253 2.062629 3.359168 2.097573 4.639882 4.542389 4.936858 5.216532 7.194772 7.291631 7.634191 6.308982 7.971996 4.842294 0.000000 2.935491 0.990574 6.750550 7.299749 4.531496 6.575616 4.207732 4.725673 4.136990 2.635194 2.028353 3.886266 5.939293 4.864203 6.247386 4.941770 5.009809 4.828695 5.788640 4.776049 4.520889 2.605820 2.877435 2.499317 2.801885 7.593429 0.000000 5.904829 4.985293 6.149937 2.887559 4.487263 4.159461 5.769930 6.379830 7.176531 6.470236 5.665360 3.281902 4.908209 2.162655 2.824009 1.105118 6.541219 5.733270 7.157921 8.136231 7.508654 7.299324 5.047419 6.514600 3.602277 4.860298 5.698351 0.000000 4.768460 3.491813 6.164974 4.023665 4.052316 4.599010 5.049325 5.817208 6.303851 5.296708 4.472123 2.655265 4.921166 2.166300 3.486805 1.103100 5.864936 5.371601 6.751330 7.214810 6.709176 5.958763 4.154403 5.325695 2.453286 5.505725 4.066204 1.796615 0.000000 5.693110 5.083874 6.151713 2.967353 4.459333 4.179678 5.725715 6.715117 7.464137 6.552896 6.002534 3.244958 4.905429 2.165131 2.865686 1.105563 6.309719 6.332600 7.495366 8.288348 8.008923 7.225536 5.655412 6.953914 3.526603 4.892970 5.539426 1.768855 1.796748 0.000000 0.8186225 0.3878523 0.2808074 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7144 LenP2D= 23962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.49D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -798.469033861991 -798.165626099019 0.303407762972 -798.739674395909 -0.574048296891 -798.843618204073 -0.103943808163 -798.870922174582 -0.027303970509 -798.875957812775 -0.005035638193 -798.876214841096 -0.000257028321 -798.876246978637 -0.000032137541 -798.876255802447 -0.000008823811 -798.876329895753 -0.000074093306 -798.876329494982 0.000000400771 -798.876330161976 -0.000000666994 -798.876330242418 -0.000000080442 -798.876330270873 -0.000000028455 -798.876330272526 -0.000000001653 -798.876330272653 -0.000000000127 -798.876330272686 -0.000000000033 -798.876330272680 0.000000000006 -798.876330273 18 7.965323778857e+02 -4.208138880205e+03 1.442836819282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70522531e+00 -1.57575745e-01 -7.46002268e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006235704 0.006794015 0.021797336 -0.016954112 0.028678956 0.007949071 0.010480933 -0.042844851 0.004618095 -0.056016238 0.011132579 -0.004352900 -0.016965463 0.005252295 0.004886563 0.003812343 -0.006633232 0.000565618 0.003562045 -0.026987449 0.003450752 -0.001878228 -0.004938409 -0.018259859 0.015379949 -0.012680117 -0.000419680 0.016175711 0.006745562 -0.014035468 0.011077307 -0.006684672 -0.005755612 0.013198681 0.009251578 -0.005325294 -0.006457325 0.023491519 -0.000328324 -0.027926938 -0.000762520 -0.001775001 0.045394819 0.021836311 0.000780443 0.001987875 0.000757332 -0.000447352 -0.007705104 -0.007120360 0.001067103 -0.005982299 0.003813675 -0.002040050 -0.002156545 -0.004393997 0.000046985 0.004267519 -0.004377106 0.001395027 0.003634265 0.002295466 -0.004134671 0.005930335 0.002044106 0.005617574 -0.005763951 0.000427481 -0.002161829 0.009418428 -0.005145034 -0.010323446 0.009272965 -0.001728743 0.004258826 -0.003878464 -0.006920778 0.000659709 0.010019038 0.002012048 0.012898158 -0.006073870 0.002460345 -0.003622270 0.006311143 0.001215515 0.000599044 -0.005929116 0.003008484 0.002391454 0.056016238 0.012904755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.901876679525 -798.901882319912 -0.000005640387 -798.901882322982 -0.000000003070 -798.901882342384 -0.000000019402 -798.901882349035 -0.000000006652 -798.901882350429 -0.000000001394 -798.901882350531 -0.000000000101 -798.901882350556 -0.000000000025 -798.901882350590 -0.000000000034 -798.901882351 9 7.952686200818e+02 -4.188490130628e+03 1.433968522566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 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 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 -18.793787 -18.785162 -18.748733 -18.737993 -14.067771 -14.049319 -10.044618 -10.009751 -10.008760 -9.981561 -9.970035 -9.956151 -9.931995 -9.926282 -9.922961 -9.889921 -0.990479 -0.974264 -0.949167 -0.947115 -0.891933 -0.847635 -0.747156 -0.742552 -0.709555 -0.647258 -0.641430 -0.612447 -0.594657 -0.564709 -0.546887 -0.512213 -0.491076 -0.479927 -0.477294 -0.466056 -0.436331 -0.418850 -0.416341 -0.405631 -0.403571 -0.380336 -0.375621 -0.374391 -0.361950 -0.358114 -0.347499 -0.343552 -0.335138 -0.331943 -0.327446 -0.304564 -0.302362 -0.295825 -0.255129 -0.240877 -0.239044 -0.234231 -0.207546 -0.200963 -0.068766 -0.033454 0.007113 0.042508 0.046601 0.062341 0.069876 0.076038 0.082525 0.089671 0.096750 0.105660 0.109081 0.115092 0.121149 0.134000 0.135032 0.142887 0.150009 0.167921 0.172816 0.175429 0.181141 0.188034 0.195166 0.204581 0.205317 0.215953 0.225053 0.234276 0.245198 0.248508 0.265186 0.266238 0.274210 0.277528 0.301279 0.301960 0.309521 0.311529 0.318989 0.335649 0.340604 0.352276 0.364683 0.365215 0.374078 0.378369 0.384572 0.390247 0.404859 0.420982 0.427314 0.435566 0.454621 0.461869 0.472838 0.478794 0.503545 0.517093 0.524448 0.545544 0.555325 0.590976 0.607521 0.625953 0.637514 0.659535 0.667411 0.724143 0.749701 0.766479 0.783321 0.791543 0.805471 0.817625 0.824088 0.840373 0.848351 0.874123 0.875640 0.892967 0.897730 0.918938 0.940348 0.952531 0.959045 0.970842 1.007323 1.010986 1.022487 1.041824 1.075079 1.088344 1.099022 1.107660 1.122529 1.152979 1.163366 1.182291 1.225336 1.234690 1.267442 1.273321 1.329953 1.388065 1.462857 1.523213 1.658340 1.688591 1.713525 1.790783 22.312161 22.393875 22.425984 22.496153 22.552273 22.565836 22.589508 22.627080 22.637508 22.740858 31.458431 31.485453 41.462403 41.538514 41.554744 41.565932 29.117104 29.118883 29.117647 29.117504 22.044360 22.043583 15.958554 15.960441 15.956892 15.959121 15.958984 15.954227 15.956996 15.956629 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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 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 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 O 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 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 1.13241 0.85931 0.94729 0.91951 1.03554 1.20385 1.16586 0.24349 0.37918 0.38409 1.13235 0.85950 0.94628 0.90862 1.21634 1.15850 1.06150 0.45201 0.42319 0.28417 1.13251 0.85919 0.97089 0.86165 1.28909 1.01699 1.07616 0.43901 0.22825 0.40446 1.13253 0.85917 0.97447 0.85598 1.06041 1.28383 1.02912 0.23766 0.43737 0.37949 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0.51057 0.20893 0.51308 0.23895 0.51093 0.26170 0.51778 0.24310 0.51693 0.25230 0.51318 0.26954 0.49975 0.16736 0.48224 0.16137 0.48612 0.16526 0.50617 0.25169 0.50934 0.26377 0.50618 0.25234 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.270513 -0.442466 -0.278216 -0.250023 -0.173788 -0.398903 -0.010745 -0.491356 -0.470845 -0.087887 -0.341818 -0.235326 0.202173 0.226718 0.089425 -0.771235 0.275432 0.237954 0.280499 0.247965 0.227373 0.239119 0.230772 0.217277 0.332890 0.356390 0.348625 0.242139 0.226890 0.241478 0.00000 2.95037355e+00 8.02562973e-02 -2.40167404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4991 0.2040 -0.6104 7.5267 -93.2351 -102.0089 -93.2106 2.5759 -3.1219 3.9930 2.9164 -5.8573 2.9409 2.5759 -3.1219 3.9930 123.5891 11.1993 16.5745 6.3635 -33.6069 18.1483 -3.0404 -1.3848 17.1734 5.2953 -3307.8548 -1630.0155 -259.0149 328.0399 -20.7045 16.8505 9.8321 -0.3722 -15.1267 -749.3195 -551.9613 -276.2511 44.4866 30.4595 49.1223 0 -798.9018824 4.242E-9 1.828E-5 2.1682907,-4.354791,2.1865003,1.9151364,-2.3210899,2.9687064 C01 [X(C10H14N2O4)] 2.9503736 0.0802563 -0.2401674 @ 0.000055550 0.000029988 0.000007801 0.000001001 -0.000007448 -0.000016416 0.000004140 -0.000005858 0.000002504 -0.000030664 0.000008144 -0.000015094 0.000056013 0.000014950 0.000007706 0.000006328 -0.000011818 -0.000004874 -0.000072563 -0.000025839 -0.000030620 0.000004205 -0.000004068 -0.000017736 0.000018763 -0.000007575 -0.000014425 -0.000038606 0.000018873 0.000025772 -0.000015667 -0.000015314 0.000012763 -0.000020574 0.000021468 0.000008521 -0.000039634 0.000009658 -0.000008213 -0.000020252 -0.000018043 -0.000008967 0.000054722 0.000017550 0.000009870 0.000021797 0.000004819 -0.000009789 0.000005295 0.000003161 0.000002479 0.000005136 -0.000002181 0.000012690 -0.000000125 -0.000002989 0.000012575 -0.000009585 0.000000429 0.000007662 -0.000001214 -0.000002174 0.000006991 0.000000753 0.000001982 0.000008042 0.000005158 0.000002099 -0.000000334 0.000012386 -0.000010346 0.000006846 -0.000005594 -0.000024645 0.000000849 0.000000689 0.000000791 -0.000002651 0.000011392 0.000003730 0.000016937 -0.000000968 0.000002715 -0.000006699 -0.000003961 -0.000002682 -0.000005630 -0.000003919 0.000000623 -0.000008562 212.11799999999988 AuxInfo=1/0/N:16,9,8,12,11,14,10,7,15,13,6,5,2,4,3,1/CRV:4.3,6.3,9.3,10.3,14.1,15.1/rA:30OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s5;s7;s8;s1s9;s2s10;s5;s3s5s6;s12;s4s6s14;s14;s7;s8;s8;s9;s9;s10;s11;s11;s12;s6;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000065119 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:16,9,8,12,11,14,10,7,15,13,6,5,2,4,3,1/CRV:4.3,6.3,9.3,10.3,14.1,15.1/rA:30OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s5;s7;s8;s1s9;s2s10;s5;s3s5s6;s12;s4s6s14;s14;s7;s8;s8;s9;s9;s10;s11;s11;s12;s6;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1462.inp" -scrdir="/scratch/" chk=000065119-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000065119 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000198 0.000056 0.091944 0.031312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.405339e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.3511422388 188 440 188 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 30 30 30 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 0 212.11799999999988 AuxInfo=1/0/N:16,9,8,12,11,14,10,7,15,13,6,5,2,4,3,1/CRV:4.3,6.3,9.3,10.3,14.1,15.1/rA:30OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s5;s7;s8;s1s9;s2s10;s5;s3s5s6;s12;s4s6s14;s14;s7;s8;s8;s9;s9;s10;s11;s11;s12;s6;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.870591 0.000000 4.145411 6.306739 0.000000 6.301716 6.671444 4.683417 0.000000 2.419474 4.044277 2.350925 4.115150 0.000000 4.747401 6.003089 2.349663 2.335161 2.354589 0.000000 1.462061 3.892236 2.753253 5.613712 1.500237 3.715653 0.000000 2.426194 4.263188 3.274845 6.384242 2.552717 4.478195 1.554420 0.000000 2.399107 3.859855 4.729027 7.625158 3.694537 5.867013 2.443585 1.551806 0.000000 1.491164 2.516215 5.126364 7.271393 3.462335 5.797338 2.412009 2.419180 1.545459 0.000000 2.515151 1.466748 5.828038 7.023395 3.835665 5.969361 3.317485 3.200284 2.573111 1.545191 0.000000 2.781989 3.309868 3.624105 3.644443 1.398334 2.725223 2.539582 3.484569 4.325954 3.679653 3.547659 0.000000 3.678370 5.435281 1.266536 3.658010 1.411202 1.399733 2.460760 3.244895 4.651332 4.726419 5.169273 2.461108 0.000000 4.144791 4.245441 4.165728 2.439403 2.437295 2.433057 3.816840 4.685261 5.637962 5.020824 4.686366 1.377742 2.899303 0.000000 5.053598 5.631458 3.692633 1.266381 2.851774 1.430072 4.351575 5.166202 6.386740 6.037734 5.888966 2.454748 2.542191 1.469209 0.000000 5.083134 4.339042 5.674863 2.942199 3.832403 3.820418 5.072715 5.888109 6.625272 5.789273 5.129123 2.534645 4.408410 1.509184 2.555195 0.000000 2.095977 4.834589 2.446316 5.983715 2.094260 3.898311 1.102381 2.215518 3.057534 3.179061 4.308426 3.302725 2.558150 4.460462 4.762406 5.793127 0.000000 3.021519 4.166597 3.475966 5.904611 2.579080 4.221107 2.189863 1.104039 2.207378 2.890934 3.126703 3.253321 3.222766 4.280241 4.754792 5.405630 3.037214 0.000000 3.295448 5.359439 3.016949 6.791813 3.140365 4.693652 2.202090 1.100200 2.227632 3.377706 4.271382 4.291716 3.401594 5.393396 5.620704 6.706173 2.387751 1.781789 0.000000 2.836749 4.682356 5.026349 8.393388 4.334558 6.482427 2.901129 2.198683 1.103470 2.184180 3.484705 5.125124 5.167094 6.467400 7.139085 7.518909 3.144278 3.092837 2.453673 0.000000 3.361678 4.144846 5.490865 8.169121 4.473106 6.527486 3.401530 2.220829 1.104133 2.219892 2.698034 4.970359 5.395625 6.201503 6.975248 7.083665 4.091704 2.455535 2.775605 1.789331 0.000000 2.066165 2.871696 5.975388 8.177987 4.371593 6.724730 3.241997 3.365718 2.227211 1.105777 2.183706 4.546402 5.633589 5.879098 6.948199 6.547463 3.784740 3.956674 4.197221 2.418196 2.811714 0.000000 2.898741 2.042793 5.387275 6.365184 3.464876 5.371972 3.232389 2.905161 2.730572 2.201292 1.103244 3.157671 4.679464 4.168708 5.273519 4.672606 4.315922 2.467689 3.956605 3.799333 2.718976 3.105119 0.000000 3.448420 2.133784 6.784144 8.042483 4.901702 7.019600 4.268184 3.888365 2.928997 2.170202 1.111308 4.638345 6.199521 5.727315 6.935181 6.060947 5.212268 3.802211 4.877904 3.735005 2.690664 2.452830 1.794605 0.000000 2.347901 2.244332 4.463501 4.585117 2.113957 3.817603 2.684689 3.557773 3.999847 3.032940 2.707760 1.095584 3.411568 2.165596 3.468634 2.792019 3.567495 3.401407 4.530672 4.828532 4.600857 3.795368 2.550784 3.788508 0.000000 5.650881 7.022350 2.547011 2.523221 3.275773 1.025034 4.516831 5.182456 6.644858 6.707157 6.938246 3.750252 2.062628 3.359168 2.097574 4.639883 4.542388 4.936858 5.216531 7.194772 7.291631 7.634190 6.308982 7.971995 4.842294 0.000000 2.935491 0.990573 6.750549 7.299749 4.531496 6.575616 4.207732 4.725673 4.136989 2.635194 2.028353 3.886266 5.939292 4.864202 6.247385 4.941769 5.009809 4.828695 5.788640 4.776050 4.520889 2.605820 2.877434 2.499317 2.801884 7.593428 0.000000 5.904828 4.985292 6.149937 2.887559 4.487262 4.159461 5.769930 6.379829 7.176531 6.470235 5.665360 3.281902 4.908208 2.162655 2.824009 1.105118 6.541218 5.733270 7.157921 8.136232 7.508654 7.299324 5.047419 6.514599 3.602277 4.860298 5.698349 0.000000 4.768459 3.491813 6.164974 4.023665 4.052316 4.599010 5.049326 5.817208 6.303851 5.296708 4.472123 2.655266 4.921166 2.166300 3.486805 1.103100 5.864937 5.371601 6.751330 7.214811 6.709176 5.958763 4.154403 5.325695 2.453287 5.505726 4.066204 1.796614 0.000000 5.693110 5.083873 6.151713 2.967354 4.459333 4.179679 5.725715 6.715116 7.464136 6.552895 6.002534 3.244958 4.905428 2.165130 2.865686 1.105563 6.309719 6.332599 7.495366 8.288349 8.008922 7.225535 5.655411 6.953913 3.526603 4.892970 5.539425 1.768854 1.796748 0.000000 C10H14N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:16,9,8,12,11,14,10,7,15,13,6,5,2,4,3,1/CRV:4.3,6.3,9.3,10.3,14.1,15.1/rA:30OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s5;s7;s8;s1s9;s2s10;s5;s3s5s6;s12;s4s6s14;s14;s7;s8;s8;s9;s9;s10;s11;s11;s12;s6;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8186225 0.3878524 0.2808075 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= 7750 NPrTT= 39718 LenC2= 7144 LenP2D= 23962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.49D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -798.509941512191 -798.080883753160 0.429057759031 -798.647042869524 -0.566159116364 -798.890317793895 -0.243274924371 -798.897922869368 -0.007605075473 -798.901275724530 -0.003352855162 -798.901569512780 -0.000293788250 -798.901666486471 -0.000096973691 -798.901685052195 -0.000018565724 -798.901686064595 -0.000001012400 -798.901824093310 -0.000138028715 -798.901823906421 0.000000186889 -798.901824292275 -0.000000385854 -798.901824410733 -0.000000118458 -798.901824440111 -0.000000029378 -798.901824443341 -0.000000003230 -798.901824443447 -0.000000000106 -798.901824443467 -0.000000000020 -798.901824443465 0.000000000002 -798.901824443 19 7.952689574432e+02 -4.188490546856e+03 1.433968622730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 3.26D+02 1.30D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 1.81D+02 2.24D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 4.22D-01 5.99D-02. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 2.97D-04 1.76D-03. 61 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 5.80D-08 2.30D-05. 8 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 4.64D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 1.11D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.31D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.282 12.992 144.962 4.971 -0.559 84.421 314.321 44.210 266.625 23.702 3.063 143.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1702.800S 2017-05-30T02:13:35.000+02:00 -18.79378 -18.78516 -18.74873 -18.73799 -14.06777 -14.04932 -10.04462 -10.00975 -10.00876 -9.98155 -9.97003 -9.95615 -9.93199 -9.92629 -9.92295 -9.88992 -0.99048 -0.97426 -0.94917 -0.94711 -0.89193 -0.84763 -0.74715 -0.74255 -0.70956 -0.64726 -0.64143 -0.61245 -0.59466 -0.56471 -0.54689 -0.51221 -0.49108 -0.47992 -0.47729 -0.46606 -0.43633 -0.41885 -0.41634 -0.40563 -0.40357 -0.38034 -0.37562 -0.37439 -0.36195 -0.35811 -0.34750 -0.34356 -0.33514 -0.33194 -0.32745 -0.30456 -0.30236 -0.29583 -0.25513 -0.24088 -0.23904 -0.23423 -0.20754 -0.20096 -0.06877 -0.03345 0.00711 0.04252 0.04660 0.06234 0.06988 0.07604 0.08254 0.08967 0.09675 0.10566 0.10908 0.11510 0.12115 0.13400 0.13504 0.14289 0.15001 0.16792 0.17282 0.17543 0.18116 0.18804 0.19516 0.20457 0.20533 0.21595 0.22506 0.23428 0.24521 0.24851 0.26518 0.26624 0.27420 0.27751 0.30125 0.30195 0.30952 0.31153 0.31898 0.33565 0.34060 0.35226 0.36469 0.36521 0.37410 0.37838 0.38457 0.39023 0.40490 0.42098 0.42731 0.43558 0.45462 0.46187 0.47284 0.47878 0.50356 0.51709 0.52445 0.54557 0.55533 0.59098 0.60754 0.62596 0.63752 0.65956 0.66742 0.72413 0.74971 0.76649 0.78335 0.79154 0.80549 0.81763 0.82411 0.84038 0.84836 0.87412 0.87563 0.89296 0.89773 0.91893 0.94035 0.95254 0.95903 0.97085 1.00732 1.01098 1.02250 1.04184 1.07508 1.08834 1.09902 1.10766 1.12253 1.15298 1.16336 1.18229 1.22534 1.23469 1.26745 1.27332 1.32995 1.38805 1.46285 1.52322 1.65833 1.68859 1.71353 1.79077 22.31217 22.39388 22.42599 22.49615 22.55228 22.56584 22.58951 22.62708 22.63751 22.74087 31.45843 31.48545 41.46240 41.53852 41.55475 41.56594 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.270527 -0.442481 -0.278248 -0.250009 -0.173688 -0.398841 -0.011065 -0.491188 -0.471003 -0.087484 -0.341881 -0.235477 0.202170 0.226792 0.089328 -0.771227 0.275509 0.237921 0.280475 0.247959 0.227367 0.239087 0.230773 0.217271 0.332971 0.356400 0.348626 0.242127 0.226874 0.241467 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 O O N N C C C C C C C C C C -0.270527 -0.093855 -0.278248 -0.250009 -0.173688 -0.042441 0.264444 0.027208 0.004323 0.151603 0.106164 0.097494 0.202170 0.226792 0.089328 -0.060759 0.00000 -2.92828085e+00 3.55174338e-01 2.60265161e-01 1.71282480e+02 1.29920831e+01 1.44961671e+02 4.97062226e+00 -5.59393331e-01 8.44211451e+01 -12.9205 -2.6003 -0.0008 -0.0008 -0.0003 9.1582 25.3747 54.4639 74.1372 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2884 54.4283 74.1021 106.5438 128.0270 130.9692 144.3974 177.2869 186.5814 231.7074 258.2417 278.8215 287.8877 299.7189 361.1212 379.1663 386.2688 440.2774 464.9948 483.9328 546.1021 589.2294 627.8077 688.2104 704.9261 711.3857 716.9001 745.8785 776.9121 789.4428 832.7416 846.8629 910.3356 929.7319 935.3238 952.0062 988.2190 1011.1198 1020.8376 1044.0180 1051.7906 1058.6883 1088.0780 1098.2957 1132.5356 1148.2708 1183.1517 1210.6636 1229.9057 1246.5651 1254.7163 1280.7074 1298.3834 1300.4637 1323.2436 1341.5996 1350.3816 1371.6734 1378.4331 1384.3434 1404.5630 1418.1465 1454.4255 1463.1887 1467.4926 1473.1097 1479.8989 1612.8300 1627.3692 1656.8084 2959.4815 2985.0876 3018.0931 3028.2679 3034.8573 3058.4066 3064.1040 3070.8131 3085.2722 3097.9533 3114.1341 3130.3060 3526.0336 3566.5089 3.7904 5.3828 5.8953 3.1444 2.3588 1.4406 3.6919 3.1219 3.9418 2.2643 4.2777 3.3546 2.6382 2.2905 3.1244 8.9851 4.2187 4.0393 6.8097 3.2944 4.1686 3.9032 3.3394 3.4631 2.2981 4.4234 6.3754 7.0948 2.3581 3.1861 3.1522 2.0784 2.3119 2.5301 2.6131 1.3656 2.2969 2.0268 2.2098 3.1907 1.8810 1.7051 1.9307 2.8991 4.2256 1.4376 1.4366 1.4746 4.9328 1.4798 1.5280 1.4941 1.4547 1.3326 1.3413 1.7530 1.2730 1.8092 1.5773 1.2594 1.2620 3.0213 1.0456 1.0852 1.0822 1.0806 1.0906 5.4865 10.4056 5.7701 1.0679 1.0364 1.0691 1.0707 1.0729 1.0877 1.0973 1.0960 1.1037 1.1007 1.1023 1.0967 1.0769 1.0662 0.0013 0.0094 0.0191 0.0210 0.0228 0.0146 0.0454 0.0578 0.0809 0.0716 0.1681 0.1537 0.1288 0.1212 0.2401 0.7611 0.3709 0.4613 0.8675 0.4546 0.7325 0.7984 0.7755 0.9664 0.6728 1.3189 1.9305 2.3256 0.8386 1.1699 1.2879 0.8782 1.1288 1.2885 1.3469 0.7292 1.3216 1.2208 1.3568 2.0491 1.2260 1.1260 1.3468 2.0604 3.1933 1.1168 1.1848 1.2735 4.3963 1.3548 1.4173 1.4439 1.4448 1.3279 1.3837 1.8590 1.3677 2.0055 1.7658 1.4220 1.4668 3.5800 1.3031 1.3689 1.3731 1.3817 1.4072 8.4086 16.2363 9.3321 5.5108 5.4409 5.7375 5.7852 5.8219 5.9943 6.0699 6.0894 6.1899 6.2239 6.2981 6.3316 7.8888 7.9905 0.8233 0.7431 3.0064 3.6557 1.2745 1.7321 3.1260 2.3578 13.8020 17.0526 6.3908 29.6638 46.2492 84.7397 2.8954 11.6535 4.6546 6.1150 15.8218 23.4797 12.7789 2.7090 1.5406 10.0946 4.2559 10.9434 4.3358 7.8786 102.8808 24.5390 0.8249 8.7265 26.6535 24.0975 42.4708 12.3421 26.7148 24.5743 14.6608 67.1876 46.1259 43.9270 25.5988 38.6810 14.5998 10.8921 28.1765 3.7030 7.5384 80.7702 69.4752 19.1128 75.0971 7.1687 1.6732 43.5050 11.6574 22.4694 10.3907 10.0144 22.6912 76.0508 12.1493 8.0898 7.2437 4.5896 18.7002 185.4590 299.4864 567.4155 59.2620 23.0198 13.4060 38.2268 15.3507 7.5222 15.9179 43.1446 16.0208 13.3149 16.4026 62.3771 53.2899 9.7119 8 8 8 8 7 7 6 6 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