Gaussian 09 GINC-KIMIK2062 CBGUSER 000149539 EM64L-G09RevD.01 28-Jul-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 230.15469999999988 0 1 AuxInfo=1/0/N:17,15,13,12,16,11,14,10,9,6,8,18,5,7,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1NC3C3C3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s5;s7;s1s6;s4s6;s8;s9s12;s9;s10;s14;s14;s2s3s16;s11;s11;s12;s13;s15;s15;s15;s16;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10448.inp" -scrdir="/scratch/" chk=000149539.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 000149539 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 17 8 10 7 18 18 11 30 31 6 7 8 10 11 9 12 13 14 15 19 20 13 21 22 16 17 23 24 25 18 26 27 28 29 1.3624 1.3587 1.4128 1.3849 1.2259 1.4701 1.0192 1.0193 1.4201 1.4066 1.389 1.3756 1.4757 1.4042 1.3912 1.4058 1.4723 1.4705 1.0948 1.0963 1.4024 1.0836 1.088 1.3404 1.5014 1.0942 1.0944 1.0947 1.4708 1.0858 1.0952 1.0959 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 11 11 30 6 6 7 5 5 10 2 2 5 1 1 5 7 7 13 1 1 6 4 4 4 6 6 19 8 8 13 9 9 12 9 9 16 10 10 10 23 23 24 14 14 18 14 14 14 27 27 28 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 10 18 30 31 31 7 8 8 10 11 11 5 9 9 5 12 12 13 14 14 6 15 15 6 19 20 19 20 20 13 21 21 12 22 22 16 17 17 23 24 25 24 25 25 18 26 26 27 28 29 28 29 29 3 16 16 106.8268 122.1763 109.595 109.6541 106.5453 136.2349 105.763 118.002 106.3551 127.1996 126.4453 118.8376 120.4952 120.6672 110.325 125.7857 123.8894 118.6393 118.4538 122.9069 110.73 115.9881 133.2819 112.9577 108.7507 108.0606 111.0037 110.1334 105.6303 116.6032 121.9153 121.4815 122.1989 120.7912 117.0098 119.2471 119.9741 120.7789 110.3926 110.7315 111.4922 108.2874 108.0362 107.7815 123.0866 120.9454 115.9679 110.8224 111.9253 110.8276 107.0684 108.976 107.0546 122.1243 116.5409 121.3347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 18 18 7 7 30 30 30 31 31 31 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 5 10 10 10 2 2 5 5 1 1 5 5 7 7 14 14 7 7 13 13 1 1 1 6 6 6 8 8 21 21 9 9 17 17 9 9 9 16 16 16 14 14 26 26 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 8 8 10 10 7 7 18 18 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 5 12 6 15 5 9 3 16 6 19 20 6 19 20 10 11 10 11 2 9 2 9 1 12 1 12 1 15 1 15 4 19 20 4 19 20 13 14 13 14 13 21 13 21 12 22 12 22 16 17 16 17 23 24 25 23 24 25 9 22 9 22 18 26 18 26 27 28 29 27 28 29 2 3 2 3 0.0042 179.9946 0.0003 -179.9766 -179.9566 0.0541 179.9994 -0.0901 -58.7435 64.9586 179.1617 57.8795 -178.4183 -64.2153 -179.983 0.0374 0.0068 -179.9728 0.0069 179.9962 -179.9819 0.0073 -0.0069 -179.9975 179.9851 -0.0055 -0.0046 179.9669 179.9752 -0.0533 89.9923 -32.4591 -149.0837 -89.9834 147.5652 30.9407 179.9935 0.0032 0.0044 -179.9859 -179.9971 0.0173 -0.008 -179.9935 -0.0189 -179.9963 179.9709 -0.0065 -0.0176 179.9773 179.9926 -0.0125 108.3992 -131.6902 -11.6924 -71.5711 48.3395 168.3373 0.0204 179.9986 -179.994 -0.0157 -0.0225 -179.9997 179.9826 0.0054 -60.5497 -179.9946 60.5744 119.4451 0.0002 -119.4307 0.0757 179.9869 -179.9461 -0.0348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 46777 LenC2= 8210 LenP2D= 27383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.77D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00357 0.00672 0.00748 0.01360 0.01544 0.01620 0.01675 0.01769 0.01786 0.01939 0.01979 0.02023 0.02062 0.02087 0.02137 0.02185 0.02188 0.02271 0.02651 0.02759 0.04798 0.05066 0.06432 0.07193 0.07202 0.07430 0.07468 0.10604 0.13677 0.15615 0.15870 0.15962 0.15994 0.15999 0.16007 0.16015 0.16053 0.16111 0.16153 0.16226 0.19399 0.22263 0.22506 0.23279 0.23903 0.24367 0.24715 0.24980 0.25057 0.25107 0.25331 0.25723 0.27698 0.32134 0.32381 0.33661 0.34141 0.34211 0.34232 0.34241 0.34278 0.34346 0.34449 0.34511 0.35020 0.35223 0.35288 0.35469 0.35675 0.35963 0.37779 0.38219 0.40401 0.41535 0.42713 0.43164 0.43873 0.44500 0.44800 0.44917 0.45431 0.46954 0.51500 0.52383 0.56473 0.89825 RFO step: Lambda=-3.31128006D-07. 1 2 0.00056493 0.00000019 0.00000024 0.00000019 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 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 2.64703 2.71651 2.63994 2.76943 2.35460 2.78524 1.93668 1.93527 2.76219 2.67395 2.68658 2.62011 2.87826 2.69929 2.65883 2.71012 2.76189 2.81979 2.08828 2.09116 2.65265 2.06452 2.06661 2.61569 2.85930 2.08965 2.08273 2.08891 2.74712 2.06626 2.09035 2.08183 2.09031 1.85052 2.12123 1.97491 1.99872 1.96982 2.36398 1.87192 2.04728 1.85124 2.21882 2.21310 2.05433 2.12612 2.10274 1.91377 2.19440 2.17501 2.07873 2.06025 2.14420 1.93732 2.00290 2.34296 2.02280 1.86750 1.90202 1.90692 1.90038 1.85721 2.03455 2.11807 2.13056 2.12800 2.07700 2.07819 2.08659 2.09775 2.09885 1.94374 1.92679 1.93842 1.88697 1.87429 1.89159 2.16268 2.11333 2.00714 1.94049 1.93816 1.93981 1.88630 1.87006 1.88638 2.03087 2.00937 2.24292 -0.00335 3.13327 0.00304 -3.13758 3.14118 -0.00229 3.12541 -0.01048 -1.32911 0.80246 2.80399 0.96182 3.09339 -1.18827 3.14114 0.00633 -0.00058 -3.13539 -0.01382 3.12962 3.12791 -0.01183 0.00251 -3.13418 -3.13919 0.00731 -0.00151 3.13884 3.13333 -0.00951 1.07551 -1.03502 -3.05673 -2.05794 2.11471 0.09300 -3.13117 0.01066 0.00849 -3.13287 -3.13503 0.00367 0.00087 3.13957 0.00008 3.14142 3.14143 -0.00042 -0.00561 3.13712 3.13622 -0.00423 1.12639 -3.06044 -0.96176 -2.01393 0.08243 2.18111 -0.00463 3.13723 3.13988 -0.00145 -0.00802 -3.14105 3.13242 -0.00061 -1.04344 3.13877 1.03814 2.09931 -0.00167 -2.10230 0.01581 -3.11925 -3.13387 0.01425 -0.00007 -0.00011 -0.00004 0.00021 0.00001 0.00008 0.00004 0.00005 0.00003 -0.00001 0.00002 0.00008 -0.00004 0.00004 -0.00001 0.00000 -0.00002 -0.00012 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00007 -0.00005 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00004 -0.00007 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00008 -0.00008 -0.00001 0.00001 -0.00005 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00006 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00011 -0.00009 0.00009 -0.00008 0.00001 0.00002 0.00003 0.00005 -0.00004 0.00007 0.00004 -0.00003 0.00001 0.00003 -0.00003 0.00002 -0.00007 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00006 0.00000 -0.00002 -0.00009 -0.00012 0.00000 -0.00006 0.00006 -0.00003 0.00001 0.00002 -0.00004 0.00006 -0.00002 0.00002 0.00006 -0.00008 0.00001 -0.00005 0.00004 0.00000 0.00005 -0.00005 0.00006 -0.00008 0.00002 0.00005 0.00002 -0.00008 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00004 0.00003 0.00019 -0.00023 0.00001 0.00003 -0.00002 0.00003 0.00003 0.00003 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00005 0.00006 -0.00007 -0.00016 0.00000 -0.00018 0.00014 0.00006 -0.00005 -0.00011 -0.00006 -0.00002 -0.00015 -0.00034 -0.00030 -0.00043 0.00016 0.00029 -0.00010 0.00002 -0.00035 -0.00027 -0.00007 0.00001 0.00011 0.00020 -0.00010 -0.00001 0.00006 0.00029 -0.00006 0.00016 -0.00008 -0.00005 0.00000 0.00007 0.00010 0.00016 0.00005 0.00002 -0.00004 -0.00006 0.00013 0.00007 0.00002 -0.00003 0.00005 -0.00003 0.00008 -0.00001 -0.00004 -0.00005 -0.00007 -0.00008 -0.00186 -0.00185 -0.00196 -0.00209 -0.00209 -0.00219 -0.00004 0.00004 0.00001 0.00010 -0.00002 0.00003 -0.00001 0.00004 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 0.00010 0.00003 0.00005 -0.00002 -0.00011 -0.00004 -0.00013 0.00073 -0.00001 0.00018 0.00005 0.00006 0.00008 0.00001 -0.00002 0.00012 -0.00012 0.00012 0.00000 0.00002 -0.00012 -0.00029 -0.00002 -0.00004 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-0.00027 0.00052 0.00067 0.00016 -0.00006 -0.00009 -0.00002 -0.00059 -0.00085 -0.00093 -0.00158 -0.00184 -0.00192 0.00054 0.00014 0.00029 -0.00011 -0.00028 -0.00007 -0.00001 0.00020 0.00003 -0.00003 -0.00017 -0.00023 -0.00050 -0.00069 -0.00011 -0.00029 0.00042 0.00072 0.00064 -0.00005 0.00024 0.00016 0.00018 0.00012 -0.00005 -0.00011 0.00001 0.00017 0.00008 0.00024 -0.00011 -0.00024 -0.00004 -0.00018 -0.00009 0.00005 -0.00015 -0.00002 0.00004 0.00016 0.00017 0.00023 0.00035 0.00036 0.00009 0.00023 -0.00007 0.00007 0.00000 0.00006 -0.00013 -0.00008 0.00027 0.00022 0.00020 0.00041 0.00036 0.00034 0.00005 0.00013 0.00000 0.00008 2.64671 2.71635 2.63972 2.77025 2.35451 2.78543 1.93676 1.93536 2.76232 2.67391 2.68663 2.62027 2.87811 2.69941 2.65885 2.71012 2.76179 2.81943 2.08826 2.09115 2.65262 2.06454 2.06663 2.61575 2.85932 2.08984 2.08262 2.08895 2.74696 2.06629 2.09036 2.08182 2.09032 1.85070 2.12115 1.97464 1.99843 1.96952 2.36381 1.87191 2.04747 1.85114 2.21844 2.21358 2.05433 2.12622 2.10263 1.91375 2.19458 2.17484 2.07872 2.06021 2.14426 1.93727 2.00275 2.34316 2.02272 1.86737 1.90206 1.90684 1.90065 1.85718 2.03461 2.11806 2.13051 2.12805 2.07697 2.07817 2.08667 2.09774 2.09877 1.94430 1.92625 1.93829 1.88706 1.87396 1.89195 2.16278 2.11328 2.00710 1.94049 1.93816 1.93978 1.88634 1.87002 1.88641 2.03062 2.00922 2.24333 -0.00368 3.13300 0.00356 -3.13691 3.14134 -0.00235 3.12532 -0.01050 -1.32971 0.80160 2.80306 0.96023 3.09155 -1.19019 -3.14151 0.00647 -0.00030 -3.13550 -0.01411 3.12956 3.12789 -0.01163 0.00254 -3.13421 -3.13936 0.00708 -0.00201 3.13816 3.13322 -0.00980 1.07593 -1.03431 -3.05610 -2.05799 2.11495 0.09317 -3.13099 0.01077 0.00844 -3.13298 -3.13501 0.00384 0.00095 3.13981 -0.00002 3.14117 3.14139 -0.00060 -0.00570 3.13717 3.13607 -0.00425 1.12643 -3.06027 -0.96159 -2.01370 0.08279 2.18148 -0.00453 3.13745 3.13982 -0.00138 -0.00802 -3.14100 3.13229 -0.00069 -1.04317 3.13899 1.03834 2.09971 -0.00132 -2.10196 0.01586 -3.11912 -3.13387 0.01434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000032 0.002216 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.966059e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 17 8 10 7 18 18 11 30 31 6 7 8 10 11 9 12 13 14 15 19 20 13 21 22 16 17 23 24 25 18 26 27 28 29 1.4007 1.4375 1.397 1.4655 1.246 1.4739 1.0248 1.0241 1.4617 1.415 1.4217 1.3865 1.5231 1.4284 1.407 1.4341 1.4615 1.4922 1.1051 1.1066 1.4037 1.0925 1.0936 1.3842 1.5131 1.1058 1.1021 1.1054 1.4537 1.0934 1.1062 1.1017 1.1061 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 8 7 11 11 30 6 6 7 5 5 10 2 2 5 1 1 5 7 7 13 1 1 6 4 4 4 6 6 19 8 8 13 9 9 12 9 9 16 10 10 10 23 23 24 14 14 18 14 14 14 27 27 28 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 10 18 30 31 31 7 8 8 10 11 11 5 9 9 5 12 12 13 14 14 6 15 15 6 19 20 19 20 20 13 21 21 12 22 22 16 17 17 23 24 25 24 25 25 18 26 26 27 28 29 28 29 29 3 16 16 106.0272 121.5374 113.1539 114.518 112.8624 135.4462 107.2533 117.3005 106.068 127.1293 126.8015 117.7042 121.8176 120.4781 109.6508 125.7297 124.6189 119.1027 118.0437 122.8535 111.0003 114.7577 134.242 115.8978 107.0 108.9777 109.2584 108.8836 106.4102 116.5712 121.3565 122.0721 121.9253 119.0031 119.0716 119.5529 120.1921 120.255 111.3681 110.397 111.0632 108.1155 107.389 108.3801 123.9127 121.0848 115.0009 111.1819 111.0484 111.143 108.0768 107.1466 108.0813 116.3603 115.1286 128.5101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 18 18 7 7 30 30 30 31 31 31 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 5 10 10 10 2 2 5 5 1 1 5 5 7 7 14 14 7 7 13 13 1 1 1 6 6 6 8 8 21 21 9 9 17 17 9 9 9 16 16 16 14 14 26 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 8 8 10 10 7 7 18 18 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 5 12 6 15 5 9 3 16 6 19 20 6 19 20 10 11 10 11 2 9 2 9 1 12 1 12 1 15 1 15 4 19 20 4 19 20 13 14 13 14 13 21 13 21 12 22 12 22 16 17 16 17 23 24 25 23 24 25 9 22 9 22 18 26 18 26 27 28 29 27 28 29 2 3 2 -0.192 179.523 0.1739 -179.77 179.9764 -0.1314 179.0728 -0.6003 -76.1526 45.9774 160.6567 55.108 177.238 -68.0827 -180.0262 0.3627 -0.0335 -179.6446 -0.792 179.3142 179.2158 -0.6779 0.1437 -179.5753 -179.8621 0.419 -0.0863 179.8425 179.5265 -0.5447 61.6222 -59.3024 -175.138 -117.9112 121.1642 5.3287 -179.4027 0.6106 0.4865 -179.5002 -179.6239 0.2103 0.05 179.8842 0.0048 179.99 179.9908 -0.024 -0.3217 179.7438 179.6922 -0.2424 64.5373 -175.3501 -55.1047 -115.3896 4.7231 124.9685 -0.265 179.7498 179.9021 -0.083 -0.4598 -179.9692 179.4747 -0.0347 -59.7846 179.8382 59.4812 120.2814 -0.0959 -120.4529 0.9059 -178.7197 -179.5577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:17,15,13,12,16,11,14,10,9,6,8,18,5,7,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1NC3C3C3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s5;s7;s1s6;s4s6;s8;s9s12;s9;s10;s14;s14;s2s3s16;s11;s11;s12;s13;s15;s15;s15;s16;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683806 0.000000 6.969592 2.286118 0.000000 4.449680 3.646384 5.076568 0.000000 2.258337 2.427191 4.713292 3.400925 0.000000 2.249792 3.124041 5.278346 2.455842 1.420148 0.000000 3.565309 1.412753 3.573484 3.971407 1.406580 2.623067 0.000000 1.362400 3.685024 5.942186 4.456952 1.389006 2.240068 2.396326 0.000000 4.128377 2.445648 4.088933 5.308674 2.442377 3.835275 1.404233 2.775013 0.000000 1.358685 4.407892 6.619693 3.357335 2.238177 1.375638 3.637109 2.184916 4.594618 0.000000 3.675726 3.184049 4.918040 1.470120 2.593918 1.475656 3.334279 3.680394 4.716558 2.545931 0.000000 2.451194 4.239104 6.320503 5.691970 2.453540 3.586617 2.826475 1.391228 2.458446 3.535742 4.976741 0.000000 3.673511 3.717488 5.493802 6.015855 2.795548 4.178788 2.416695 2.376887 1.405788 4.527111 5.365194 1.402387 0.000000 5.597369 2.823694 3.574225 6.200481 3.773827 5.088414 2.471775 4.246835 1.472313 5.990053 5.724104 3.819653 2.528408 0.000000 2.399900 5.736997 7.865969 3.890351 3.697257 2.613176 5.084128 3.555725 6.064281 1.470546 3.262529 4.823008 5.930398 7.459138 0.000000 6.300113 2.429279 2.353999 5.969314 4.203461 5.312559 2.796992 5.018562 2.427480 6.426649 5.602731 4.885865 3.725408 1.340370 7.858601 0.000000 6.542709 4.325061 4.825730 7.636065 5.016925 6.399728 3.845462 5.185550 2.574987 7.149240 7.161387 4.390576 2.988561 1.501367 8.614144 2.471897 0.000000 5.961049 1.384889 1.225904 4.784064 3.712447 4.508665 2.448994 4.844734 2.863093 5.779844 4.472536 5.123239 4.267901 2.472279 7.121331 1.470778 3.852093 0.000000 4.337117 2.594193 4.067879 2.096361 2.794280 2.129416 3.108031 4.063979 4.494500 3.374792 1.094847 5.222217 5.360880 5.294596 4.223875 4.986302 6.771289 3.749054 0.000000 4.015813 4.171709 5.800283 2.088633 3.419020 2.119683 4.292379 4.311204 5.647788 2.731326 1.096280 5.663092 6.196064 6.694482 2.978030 6.581844 8.116600 5.431245 1.745648 0.000000 2.766990 5.322695 7.390168 6.556120 3.434624 4.401612 3.910096 2.168815 3.442654 4.053846 5.849203 1.083626 2.174430 4.700799 5.144823 5.854957 5.026484 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85934 0.95287 0.86982 1.07553 1.16283 1.23548 0.20655 0.27172 0.44379 1.13228 0.85935 0.94582 0.88478 1.11856 1.10384 1.23524 0.23760 0.26340 0.45359 1.13249 0.85917 0.97616 0.84671 1.26886 1.10227 1.02059 0.40209 0.22198 0.36559 1.15944 0.83093 0.85366 0.75872 0.95280 1.19213 0.90660 0.12020 0.55494 0.15087 1.17415 0.81373 0.74845 0.40465 0.93304 0.92562 0.83640 -0.03368 -0.04759 0.24252 1.17422 0.81378 0.74569 0.37004 0.88416 0.93698 0.83622 -0.06838 -0.07195 0.24276 1.17435 0.81365 0.76274 0.37017 0.94659 0.76915 0.84168 0.01007 0.04062 0.19300 1.17427 0.81377 0.77056 0.28711 0.76866 0.97959 0.85792 0.01590 -0.04695 0.18738 1.17422 0.81381 0.74634 0.45530 0.91016 0.92303 0.82407 -0.15173 -0.21301 0.22804 1.17435 0.81385 0.77015 0.32057 0.95416 0.76019 0.84599 -0.06926 0.01392 0.21201 1.17420 0.81420 0.72589 0.67811 0.98241 0.86398 0.83938 0.28461 0.11091 0.09760 1.17429 0.81409 0.74506 0.55219 0.92128 0.94404 0.78694 0.06650 0.16137 0.23842 1.17431 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-343.1498 -0.1306 28.7106 13.2579 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 0 230.15469999999988 AuxInfo=1/0/N:17,15,13,12,16,11,14,10,9,6,8,18,5,7,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1NC3C3C3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s5;s7;s1s6;s4s6;s8;s9s12;s9;s10;s14;s14;s2s3s16;s11;s11;s12;s13;s15;s15;s15;s16;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711930 0.000000 7.016062 2.306908 0.000000 4.725514 3.105695 4.338700 0.000000 2.307079 2.406615 4.712877 3.308263 0.000000 2.327527 3.113274 5.252812 2.540314 1.461689 0.000000 3.619247 1.396994 3.589136 3.653549 1.414993 2.662033 0.000000 1.400745 3.691889 5.977725 4.536737 1.421676 2.321718 2.422539 0.000000 4.182707 2.469013 4.158153 5.027966 2.468372 3.900124 1.428403 2.791780 0.000000 1.437513 4.405411 6.610016 3.654192 2.276131 1.386500 3.681011 2.267248 4.663750 0.000000 3.805360 3.186138 4.849342 1.473886 2.672841 1.523111 3.396619 3.804027 4.805713 2.602377 0.000000 2.498698 4.268340 6.391620 5.719089 2.504708 3.683527 2.871743 1.406990 2.481191 3.637309 5.112511 0.000000 3.723322 3.761353 5.589887 5.891987 2.843848 4.269603 2.467750 2.391013 1.434136 4.618677 5.489537 1.403720 0.000000 5.640820 2.853941 3.676998 5.793707 3.784733 5.133865 2.477784 4.252850 1.461532 6.042277 5.786025 3.830037 2.543028 0.000000 2.467710 5.765128 7.875561 4.394698 3.760259 2.652515 5.153643 3.646284 6.153944 1.492168 3.343392 4.932124 6.034440 7.533788 0.000000 6.373768 2.463820 2.433400 5.448897 4.231117 5.359332 2.816372 5.059683 2.459181 6.486562 5.645723 4.940228 3.787085 1.384163 7.943184 0.000000 6.598881 4.367014 4.946160 7.270423 5.046372 6.466131 3.869436 5.203159 2.578703 7.225044 7.242957 4.405803 3.002242 1.513075 8.709647 2.513119 0.000000 6.066943 1.465518 1.245998 4.228594 3.770860 4.578780 2.498212 4.920580 2.916836 5.860633 4.533512 5.206465 4.350342 2.504891 7.230513 1.453711 3.881288 0.000000 4.384277 2.964830 4.385165 2.084686 2.979501 2.156698 3.410467 4.208147 4.801448 3.302728 1.105069 5.415678 5.626849 5.629389 4.088755 5.352060 7.102451 4.176246 0.000000 4.109193 4.289471 5.863302 2.111325 3.538813 2.153002 4.439789 4.449764 5.822843 2.714420 1.106596 5.830251 6.381476 6.863720 2.921031 6.748866 8.303632 5.620837 1.771068 0.000000 2.800917 5.360399 7.474745 6.652620 3.488286 4.498340 3.964040 2.184694 3.480231 4.156278 5.988714 1.092494 2.189194 4.729076 5.250864 5.926186 5.061137 6.279441 6.344708 6.598749 0.000000 4.639094 4.647068 6.235991 6.937474 3.937376 5.360486 3.454107 3.388094 2.184856 5.648103 6.577640 2.158295 1.093605 2.770565 7.026272 4.143539 2.629682 4.993043 6.684761 7.474890 2.515385 0.000000 2.800717 6.375831 8.500764 5.272234 4.317759 3.334316 5.701503 4.042730 6.615169 2.156790 4.052063 5.220900 6.386106 8.009770 1.105793 8.481004 9.124257 7.826203 4.590634 3.592065 5.417182 7.327675 0.000000 3.406061 5.857988 7.788746 3.974756 4.196435 2.845137 5.500191 4.408375 6.661672 2.141871 2.992539 5.769844 6.746847 7.959825 1.102136 8.190900 9.240334 7.305727 3.752555 2.257105 6.205859 7.786343 1.787559 0.000000 2.726678 6.415497 8.552592 4.952041 4.324867 3.374384 5.716460 4.000090 6.610146 2.152697 4.135198 5.162196 6.350389 8.016083 1.105406 8.507819 9.117857 7.867295 5.005502 3.737357 5.332438 7.284100 1.781942 1.790233 0.000000 7.461481 3.437194 2.691733 6.323264 5.323248 6.424489 3.908925 6.135860 3.464239 7.574024 6.615733 5.932732 4.697510 2.162013 9.024627 1.093419 2.736274 2.156943 6.262381 7.714950 6.874987 4.880802 9.561608 9.243728 9.592193 0.000000 6.600188 4.877747 5.625621 7.803851 5.264493 6.695234 4.227094 5.243379 2.891182 7.337669 7.576888 4.314461 2.980777 2.173135 8.794818 3.248087 1.106164 4.535919 7.376692 8.595264 4.839648 2.424988 9.080909 9.397558 9.238195 3.507034 0.000000 7.621644 4.871533 4.938319 7.840303 5.927042 7.298595 4.645674 6.221173 3.498568 8.158956 7.926308 5.491878 4.088755 2.168038 9.650347 2.611528 1.101656 4.065207 7.708727 9.012829 6.162779 3.719570 10.087490 10.116304 10.089399 2.367191 1.787035 0.000000 6.600640 4.876526 5.615521 7.541649 5.267278 6.702445 4.227462 5.241750 2.888508 7.343459 7.585875 4.307887 2.973210 2.172632 8.802803 3.248625 1.106143 4.531793 7.598317 8.624369 4.830874 2.412619 9.268701 9.392309 9.080871 3.508689 1.780060 1.787069 0.000000 5.083381 2.362652 3.351592 1.024846 3.265983 2.934197 3.194703 4.606800 4.503301 4.211780 2.100123 5.622559 5.549007 5.062584 5.170191 4.568143 6.547103 3.299845 2.336757 2.974341 6.632355 6.540541 6.008320 4.871051 5.740228 5.383009 7.150532 7.025760 6.868110 0.000000 4.675351 3.705001 5.008306 1.024100 3.566274 2.803495 4.038257 4.602969 5.316631 3.662122 2.115152 5.768195 6.040821 6.150283 4.287672 5.921535 7.563896 4.820209 2.981459 2.517378 6.625360 7.065890 5.287968 3.898225 4.624431 6.805982 8.147437 8.175687 7.690535 1.707228 0.000000 0.6648710 0.3368860 0.2281501 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 46777 LenC2= 8205 LenP2D= 27241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.03D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.295877351234 -820.118331014442 0.177546336793 -820.499112345883 -0.380781331442 -820.575330683412 -0.076218337528 -820.636146521592 -0.060815838180 -820.651781122240 -0.015634600648 -820.653130590488 -0.001349468248 -820.653420107940 -0.000289517452 -820.653444945425 -0.000024837485 -820.653447832672 -0.000002887247 -820.653417203942 0.000030628730 -820.653417123251 0.000000080691 -820.653417467338 -0.000000344087 -820.653417587095 -0.000000119757 -820.653417637680 -0.000000050585 -820.653417639646 -0.000000001966 -820.653417639727 -0.000000000080 -820.653417639732 -0.000000000005 -820.653417640 18 8.180058294690e+02 -4.489378879750e+03 1.563189445022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.35969738e-01 2.45707952e+00 -2.47931784e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010644949 0.044319352 -0.004338662 0.034563019 0.002467158 -0.000000990 0.002604660 -0.040750974 0.003181609 -0.000356240 -0.006522466 -0.006411280 -0.018228497 -0.014239877 0.000931351 0.007671023 -0.009885869 0.007446107 -0.004479811 -0.012404819 0.000948727 -0.021023312 0.028596337 -0.003313504 -0.015593343 -0.005274665 0.000255362 0.013851678 -0.027076760 0.002150153 0.004171038 -0.013840503 0.009669515 -0.006836266 0.005190175 -0.000588979 0.007840783 0.020797918 -0.001449856 0.012182553 0.031297036 -0.002147392 0.008280582 -0.003723924 0.000461838 -0.000463445 -0.026517545 0.002000866 -0.002262242 -0.000424725 -0.000113980 -0.036585301 0.029533718 -0.003121160 -0.004741431 -0.001552271 0.000486530 0.005928325 -0.002272619 0.002504992 0.002428760 0.005629306 -0.000325335 -0.005111409 0.000885303 -0.000215934 0.005371756 -0.002729133 0.006027128 0.003901191 -0.005466246 -0.002476436 0.000671999 0.004586684 -0.000837609 -0.003590221 -0.004437841 0.000262822 0.001326813 0.006625771 0.003454583 -0.003169251 -0.003710070 0.000224910 0.001581038 0.005963931 -0.004302563 -0.011224656 -0.004139173 -0.004881853 0.010645258 -0.000923208 -0.005480959 0.044319352 0.012373131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.677232996809 -820.677614142798 -0.000381145989 -820.677446544183 0.000167598615 -820.677437400527 0.000009143657 -820.677447435461 -0.000010034934 -820.677447712522 -0.000000277061 -820.677447802032 -0.000000089510 -820.677447812733 -0.000000010701 -820.677447813212 -0.000000000479 -820.677447813283 -0.000000000070 -820.677447813287 -0.000000000004 -820.677447813 11 8.167977041129e+02 -4.461544839149e+03 1.550187438051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833048 -18.826991 -18.758758 -13.961519 -10.033122 -9.994447 -9.978284 -9.973276 -9.959096 -9.940237 -9.932857 -9.930618 -9.928568 -9.928090 -9.927827 -9.921767 -9.917521 -9.914117 -1.021965 -1.016084 -0.948630 -0.807803 -0.795779 -0.771676 -0.744547 -0.709556 -0.696541 -0.672931 -0.652574 -0.610898 -0.598914 -0.575707 -0.551856 -0.532289 -0.495886 -0.482013 -0.470939 -0.451497 -0.435535 -0.427432 -0.422182 -0.412812 -0.400813 -0.393088 -0.387339 -0.383030 -0.375297 -0.373291 -0.372720 -0.369916 -0.361905 -0.354456 -0.344886 -0.338426 -0.333214 -0.315669 -0.306825 -0.303337 -0.270632 -0.259398 -0.233975 -0.217476 -0.203196 -0.168205 -0.100608 -0.064551 -0.037869 0.000268 0.034353 0.047554 0.058730 0.076453 0.079618 0.087779 0.091295 0.111456 0.116944 0.118387 0.127538 0.137610 0.140872 0.142127 0.146566 0.147798 0.150072 0.160107 0.163384 0.173716 0.185927 0.190484 0.194310 0.210077 0.217334 0.222106 0.224510 0.232490 0.239214 0.248053 0.253406 0.259651 0.262786 0.269737 0.276465 0.290059 0.294326 0.305124 0.310603 0.318262 0.331704 0.334762 0.338260 0.342626 0.354796 0.358907 0.362647 0.373171 0.383737 0.391716 0.392143 0.401472 0.403386 0.412172 0.418180 0.432900 0.435639 0.438417 0.463518 0.473741 0.480416 0.482479 0.498820 0.509497 0.521616 0.527549 0.536190 0.565253 0.576670 0.578360 0.593756 0.609172 0.629904 0.636475 0.658839 0.695448 0.711098 0.741331 0.754482 0.760013 0.765914 0.776366 0.800715 0.828129 0.835503 0.848965 0.871061 0.883345 0.912370 0.924690 0.936238 0.957615 0.969114 0.980853 0.986362 1.009040 1.030836 1.040293 1.052317 1.054007 1.076862 1.082665 1.100387 1.120616 1.136826 1.154492 1.169426 1.185423 1.198803 1.237987 1.270073 1.289841 1.327062 1.328232 1.335703 1.403368 1.429382 1.693784 1.747874 1.762894 22.263428 22.455687 22.478782 22.512162 22.557999 22.585470 22.603533 22.612520 22.627225 22.656263 22.701439 22.725557 22.760030 22.798800 31.485493 41.515402 41.529037 41.553047 29.115664 29.114813 29.116797 22.049554 15.956629 15.953770 15.953019 15.955735 15.955424 15.952734 15.950767 15.954681 15.954394 15.958854 15.953135 15.953290 15.955358 15.955438 2.468046 2.509925 2.737008 1.640494 1.716757 1.621347 1.756340 1.598646 1.870389 1.491501 1.587533 1.635040 1.722955 1.753309 1.596350 1.714114 1.517459 1.604017 1.416034 1.291887 1.347195 1.252863 1.342315 1.284937 1.511682 1.140403 1.464851 1.637330 1.282846 1.313332 1.558847 1.847367 1.489095 1.506823 1.632563 1.565281 1.665025 1.807090 1.714709 1.742791 1.390258 1.647464 2.453642 1.478414 1.594281 1.718237 1.800345 1.628481 1.874101 1.742839 1.901835 2.349959 1.881339 1.705868 1.188387 1.426331 1.320299 1.439435 1.667758 1.373884 1.294404 1.458781 1.491246 1.342046 1.608610 1.439556 0.947746 1.442086 1.256116 1.479549 1.675438 1.422760 1.414917 1.507905 1.623690 1.641405 1.297083 1.584563 1.346270 1.333478 1.800424 1.865542 1.548471 1.418248 1.380096 1.666206 1.679126 1.751763 1.738308 1.372384 2.099954 2.180904 1.791486 1.559124 1.515497 1.864231 1.909077 1.503537 2.379117 2.307067 1.763018 1.727600 1.920853 1.882163 1.774607 1.714727 1.720769 1.948736 2.733326 2.104646 1.782072 2.179808 2.220930 2.175932 2.847158 1.730223 2.587737 1.948065 2.738446 2.483261 2.065012 3.223084 2.194066 2.671844 2.815855 2.165818 2.426708 2.200352 2.605801 2.429441 2.574002 2.225172 2.336711 2.745302 2.513223 2.808757 2.954274 2.856273 2.534392 2.640637 2.954945 2.940337 2.960103 2.946283 2.902394 2.851395 2.646165 2.746412 2.754998 2.619819 2.852502 2.640616 2.817485 2.981396 2.840241 2.754260 2.888913 3.089739 3.033660 3.110804 2.863352 3.071791 2.956842 2.791147 2.864191 3.200823 2.949248 5.149440 5.417210 5.470693 57.409513 57.406694 57.410901 57.406188 57.412950 57.405447 57.397493 57.394246 57.386665 57.402570 57.400583 57.396052 57.390214 57.387079 80.073310 105.844392 105.843720 105.840839 8.167977041129D+02 PT3954.600S 2017-07-28T14:39:30.000+02:00 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.210191 -0.234467 -0.195914 -0.480279 0.002710 0.136477 0.077995 0.191788 0.289763 0.204075 -0.571282 -0.404172 -0.405663 0.380837 -0.798821 -0.520084 -0.817849 0.109235 0.263565 0.219735 0.258629 0.252938 0.254442 0.237652 0.257777 0.262959 0.241197 0.243951 0.240642 0.267654 0.244703 0.00000 -9.99445 -9.97828 -9.97328 -9.95910 -9.94024 -9.93286 -9.93062 -9.92857 -9.92809 -9.92783 -9.92177 -9.91752 -9.91412 -1.02197 -1.01608 -0.94863 -0.80780 -0.79578 -0.77168 -0.74455 -0.70956 -0.69654 -0.67293 -0.65257 -0.61090 -0.59891 -0.57571 -0.55186 -0.53229 -0.49589 -0.48201 -0.47094 -0.45150 -0.43553 -0.42743 -0.42218 -0.41281 -0.40081 -0.39309 -0.38734 -0.38303 -0.37530 -0.37329 -0.37272 -0.36992 -0.36191 -0.35446 -0.34489 -0.33843 -0.33321 -0.31567 -0.30682 -0.30334 -0.27063 -0.25940 -0.23398 -0.21748 -0.20320 -0.16821 -0.10061 -0.06455 -0.03787 0.00027 0.03435 0.04755 0.05873 0.07645 0.07962 0.08778 0.09129 0.11146 0.11694 0.11839 0.12754 0.13761 0.14087 0.14213 0.14657 0.14780 0.15007 0.16011 0.16338 0.17372 0.18593 0.19048 0.19431 0.21008 0.21733 0.22211 0.22451 0.23249 0.23921 0.24805 0.25341 0.25965 0.26279 0.26974 0.27647 0.29006 0.29433 0.30512 0.31060 0.31826 0.33170 0.33476 0.33826 0.34263 0.35480 0.35891 0.36265 0.37317 0.38374 0.39172 0.39214 0.40147 0.40339 0.41217 0.41818 0.43290 0.43564 0.43842 0.46352 0.47374 0.48042 0.48248 0.49882 0.50950 0.52162 0.52755 0.53619 0.56525 0.57667 0.57836 0.59376 0.60917 0.62990 0.63647 0.65884 0.69545 0.71110 0.74133 0.75448 0.76001 0.76591 0.77637 0.80071 0.82813 0.83550 0.84896 0.87106 0.88335 0.91237 0.92469 0.93624 0.95761 0.96911 0.98085 0.98636 1.00904 1.03084 1.04029 1.05232 1.05401 1.07686 1.08266 1.10039 1.12062 1.13683 1.15449 1.16943 1.18542 1.19880 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85924 0.95625 0.90419 1.04510 1.13156 1.23898 0.22712 0.30278 0.45719 1.13239 0.85925 0.95015 0.90715 1.10936 1.08420 1.22824 0.28658 0.25488 0.46253 1.13254 0.85912 0.97925 0.85486 1.27956 1.06216 1.03030 0.41868 0.21073 0.37328 1.15929 0.83120 0.83505 0.74114 0.98615 1.18196 0.91245 0.21410 0.54549 0.14555 1.17423 0.81379 0.74455 0.46474 0.91894 0.90515 0.82984 -0.04967 -0.08344 0.24625 1.17434 0.81382 0.74720 0.41691 0.86982 0.92064 0.81265 -0.09037 -0.08154 0.23797 1.17439 0.81365 0.76503 0.38059 0.94573 0.77750 0.81976 0.01648 0.04947 0.19243 1.17438 0.81381 0.76969 0.34120 0.75930 0.96210 0.83386 0.01457 -0.05810 0.19549 1.17425 0.81385 0.74347 0.48012 0.90193 0.91053 0.82732 -0.15430 -0.20237 0.23586 1.17450 0.81385 0.76824 0.39425 0.93512 0.72909 0.83713 -0.07263 0.01804 0.22780 1.17429 0.81422 0.72667 0.67030 0.94507 0.84081 0.85921 0.23691 0.11731 0.13440 1.17431 0.81412 0.74482 0.55881 0.91322 0.93867 0.78929 0.06616 0.15208 0.24205 1.17435 0.81402 0.74737 0.59049 0.92935 0.91755 0.76986 0.09660 0.09396 0.25890 1.17448 0.81384 0.76305 0.39062 0.90889 0.93291 0.70832 -0.19037 -0.07673 0.20411 1.17414 0.81433 0.72309 0.71771 0.86657 0.94573 0.93872 0.15972 0.22064 0.21865 1.17431 0.81405 0.74656 0.56789 0.92987 0.90215 0.81048 0.23472 0.03502 0.26188 1.17417 0.81429 0.72208 0.74416 0.90226 0.90907 0.92848 0.20215 0.20341 0.21181 1.17462 0.81384 0.79963 0.25606 0.77977 0.90392 0.76242 0.15433 0.06209 0.16951 0.51156 0.24950 0.51641 0.27446 0.51109 0.23350 0.51652 0.23442 0.50519 0.24524 0.50737 0.25529 0.50526 0.24664 0.50977 0.23580 0.50578 0.25238 0.51017 0.24805 0.50588 0.25306 0.49462 0.18456 0.50358 0.23974 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.254825 -0.274745 -0.200487 -0.552376 0.035617 0.178559 0.064979 0.193703 0.269346 0.174627 -0.519189 -0.393519 -0.392457 0.370883 -0.779314 -0.476909 -0.811862 0.123801 0.238944 0.209128 0.255410 0.249062 0.249568 0.237339 0.248100 0.254434 0.241842 0.241782 0.241055 0.320828 0.256676 0.00000 1.32186667e-01 2.25623307e+00 -1.09698096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3360 5.7348 -0.2788 5.7514 -85.9243 -119.9570 -104.0974 -12.9270 1.2293 -1.0747 17.4019 -16.6307 -0.7712 -12.9270 1.2293 -1.0747 -2.4627 105.8286 4.2978 -6.0475 30.0006 3.8219 0.8615 -10.3406 7.8341 -1.5936 -3508.2590 -2196.8040 -172.2075 -74.1906 -41.8652 -29.4815 -79.7519 -79.8763 -27.8026 -1105.8520 -697.6811 -355.5665 -22.6554 -7.1271 6.9550 0 -820.6774478 6.919E-9 5.843E-5 12.9378816,-12.3645336,-0.573348,-9.6109378,0.9139683,-0.7990132 C01 [X(C14H13N1O3)] 0.1321867 2.2562331 -0.1096981 @ -0.000031253 -0.000128311 -0.000018863 0.000228133 0.000075932 0.000004462 0.000041173 -0.000026828 0.000002556 0.000020117 -0.000111632 -0.000009159 -0.000063963 0.000019430 -0.000000297 0.000049589 -0.000129093 -0.000023669 0.000019168 -0.000085735 0.000018516 0.000098692 0.000068826 0.000024317 -0.000066502 0.000030780 -0.000006468 0.000112931 0.000111237 -0.000047274 -0.000003591 0.000105137 0.000066547 -0.000027869 -0.000033494 0.000006030 0.000022341 0.000003976 0.000003842 0.000046152 0.000025029 0.000010483 -0.000119534 -0.000029008 -0.000018278 0.000038151 -0.000044181 -0.000003212 -0.000024850 -0.000020549 -0.000001195 -0.000285571 -0.000014721 -0.000006718 0.000000106 0.000011363 -0.000006598 -0.000013505 -0.000013329 -0.000006240 -0.000004536 0.000007092 -0.000007683 -0.000009998 -0.000005476 -0.000008352 0.000070395 0.000050590 0.000032058 -0.000066729 0.000036273 0.000018630 -0.000003649 0.000055607 0.000014745 -0.000002582 -0.000008200 0.000002601 0.000000909 0.000001623 -0.000000981 0.000003647 -0.000010493 0.000002268 0.000000164 -0.000002335 -0.000002337 -0.000035770 0.000018093 -0.000004131 0.000008234 0.000042398 -0.000035601 230.15469999999988 AuxInfo=1/0/N:17,15,13,12,16,11,14,10,9,6,8,18,5,7,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1NC3C3C3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s5;s7;s1s6;s4s6;s8;s9s12;s9;s10;s14;s14;s2s3s16;s11;s11;s12;s13;s15;s15;s15;s16;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000149539 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:17,15,13,12,16,11,14,10,9,6,8,18,5,7,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1NC3C3C3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s5;s7;s1s6;s4s6;s8;s9s12;s9;s10;s14;s14;s2s3s16;s11;s11;s12;s13;s15;s15;s15;s16;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28265.inp" -scrdir="/scratch/" chk=000149539-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 000149539 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000275 0.000059 0.019428 0.004301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.752991e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.8822658409 206 484 206 64 64 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 31 31 31 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 0 230.15469999999988 AuxInfo=1/0/N:17,15,13,12,16,11,14,10,9,6,8,18,5,7,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1NC3C3C3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s5;s7;s1s6;s4s6;s8;s9s12;s9;s10;s14;s14;s2s3s16;s11;s11;s12;s13;s15;s15;s15;s16;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711930 0.000000 7.016062 2.306908 0.000000 4.725514 3.105695 4.338700 0.000000 2.307079 2.406615 4.712876 3.308263 0.000000 2.327527 3.113274 5.252812 2.540314 1.461689 0.000000 3.619248 1.396995 3.589136 3.653550 1.414993 2.662033 0.000000 1.400745 3.691889 5.977725 4.536737 1.421676 2.321718 2.422540 0.000000 4.182707 2.469013 4.158153 5.027966 2.468372 3.900124 1.428403 2.791781 0.000000 1.437513 4.405411 6.610016 3.654192 2.276132 1.386501 3.681011 2.267247 4.663750 0.000000 3.805360 3.186138 4.849342 1.473886 2.672840 1.523111 3.396619 3.804026 4.805713 2.602377 0.000000 2.498698 4.268341 6.391620 5.719089 2.504708 3.683527 2.871743 1.406990 2.481192 3.637310 5.112511 0.000000 3.723322 3.761353 5.589887 5.891987 2.843848 4.269603 2.467750 2.391013 1.434135 4.618677 5.489536 1.403721 0.000000 5.640820 2.853941 3.676998 5.793708 3.784733 5.133865 2.477784 4.252850 1.461532 6.042278 5.786025 3.830037 2.543027 0.000000 2.467709 5.765127 7.875560 4.394698 3.760259 2.652515 5.153643 3.646283 6.153943 1.492167 3.343392 4.932124 6.034439 7.533787 0.000000 6.373767 2.463820 2.433400 5.448897 4.231116 5.359331 2.816371 5.059683 2.459181 6.486562 5.645722 4.940228 3.787084 1.384162 7.943183 0.000000 6.598881 4.367015 4.946160 7.270423 5.046371 6.466131 3.869436 5.203159 2.578702 7.225044 7.242956 4.405803 3.002241 1.513075 8.709646 2.513119 0.000000 6.066943 1.465518 1.245998 4.228594 3.770860 4.578780 2.498212 4.920581 2.916836 5.860633 4.533512 5.206466 4.350342 2.504892 7.230512 1.453712 3.881289 0.000000 4.384276 2.964829 4.385164 2.084687 2.979501 2.156698 3.410467 4.208147 4.801448 3.302729 1.105070 5.415678 5.626849 5.629389 4.088755 5.352059 7.102450 4.176246 0.000000 4.109194 4.289470 5.863301 2.111325 3.538813 2.153002 4.439789 4.449764 5.822843 2.714420 1.106596 5.830251 6.381475 6.863720 2.921031 6.748866 8.303632 5.620837 1.771068 0.000000 2.800917 5.360399 7.474745 6.652620 3.488286 4.498341 3.964040 2.184694 3.480230 4.156279 5.988713 1.092494 2.189193 4.729075 5.250864 5.926185 5.061136 6.279441 6.344708 6.598750 0.000000 4.639094 4.647069 6.235991 6.937474 3.937376 5.360486 3.454107 3.388094 2.184856 5.648103 6.577639 2.158295 1.093605 2.770565 7.026271 4.143538 2.629681 4.993043 6.684761 7.474889 2.515384 0.000000 2.800716 6.375831 8.500763 5.272233 4.317759 3.334316 5.701503 4.042729 6.615169 2.156790 4.052063 5.220900 6.386106 8.009770 1.105793 8.481003 9.124256 7.826203 4.590634 3.592066 5.417182 7.327674 0.000000 3.406062 5.857988 7.788746 3.974756 4.196435 2.845137 5.500191 4.408375 6.661672 2.141870 2.992538 5.769844 6.746847 7.959825 1.102136 8.190900 9.240334 7.305727 3.752555 2.257105 6.205859 7.786343 1.787560 0.000000 2.726678 6.415497 8.552592 4.952041 4.324867 3.374384 5.716460 4.000090 6.610146 2.152696 4.135198 5.162196 6.350390 8.016083 1.105406 8.507818 9.117857 7.867295 5.005502 3.737357 5.332438 7.284100 1.781941 1.790233 0.000000 7.461482 3.437194 2.691734 6.323265 5.323248 6.424489 3.908925 6.135861 3.464239 7.574025 6.615733 5.932733 4.697509 2.162013 9.024627 1.093419 2.736274 2.156943 6.262381 7.714950 6.874987 4.880803 9.561608 9.243729 9.592193 0.000000 6.600187 4.877748 5.625621 7.803852 5.264493 6.695234 4.227094 5.243379 2.891182 7.337669 7.576887 4.314461 2.980776 2.173136 8.794817 3.248087 1.106164 4.535919 7.376692 8.595264 4.839647 2.424988 9.080909 9.397558 9.238195 3.507034 0.000000 7.621644 4.871533 4.938318 7.840303 5.927041 7.298595 4.645674 6.221173 3.498568 8.158957 7.926307 5.491878 4.088755 2.168037 9.650347 2.611527 1.101656 4.065207 7.708726 9.012829 6.162779 3.719570 10.087490 10.116304 10.089399 2.367190 1.787035 0.000000 6.600640 4.876526 5.615522 7.541650 5.267278 6.702445 4.227462 5.241751 2.888508 7.343459 7.585874 4.307887 2.973210 2.172632 8.802803 3.248625 1.106143 4.531793 7.598317 8.624369 4.830873 2.412620 9.268701 9.392309 9.080871 3.508689 1.780060 1.787070 0.000000 5.083381 2.362651 3.351592 1.024846 3.265983 2.934197 3.194702 4.606800 4.503301 4.211780 2.100123 5.622559 5.549006 5.062584 5.170190 4.568142 6.547102 3.299844 2.336757 2.974341 6.632354 6.540541 6.008320 4.871051 5.740228 5.383009 7.150532 7.025760 6.868109 0.000000 4.675351 3.705000 5.008306 1.024100 3.566274 2.803495 4.038257 4.602969 5.316631 3.662122 2.115152 5.768195 6.040821 6.150284 4.287672 5.921535 7.563896 4.820209 2.981460 2.517378 6.625361 7.065890 5.287968 3.898225 4.624431 6.805983 8.147437 8.175687 7.690535 1.707228 0.000000 C14H13NO3 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 0 230.15469999999988 AuxInfo=1/0/N:17,15,13,12,16,11,14,10,9,6,8,18,5,7,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1NC3C3C3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s5;s7;s1s6;s4s6;s8;s9s12;s9;s10;s14;s14;s2s3s16;s11;s11;s12;s13;s15;s15;s15;s16;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6648710 0.3368860 0.2281501 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= 46777 LenC2= 8205 LenP2D= 27241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.03D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.345007277189 -820.353915265705 -0.008907988516 -820.384941993231 -0.031026727526 -820.185333752807 0.199608240424 -820.435430650845 -0.250096898038 -820.656168518358 -0.220737867513 -820.669229754550 -0.013061236193 -820.674353946014 -0.005124191463 -820.677144406438 -0.002790460424 -820.677546400700 -0.000401994263 -820.677610451684 -0.000064050984 -820.677630293237 -0.000019841552 -820.677449777043 0.000180516193 -820.677448272504 0.000001504539 -820.677450374539 -0.000002102036 -820.677450365140 0.000000009399 -820.677450469956 -0.000000104816 -820.677450477143 -0.000000007187 -820.677450477909 -0.000000000766 -820.677450478029 -0.000000000120 -820.677450478039 -0.000000000010 -820.677450478 21 8.167977134319e+02 -4.461544903310e+03 1.550187473559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747209. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.47D-15 1.04D-09 XBig12= 6.72D+02 1.33D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.47D-15 1.04D-09 XBig12= 2.00D+02 2.43D+00. 93 vectors produced by pass 2 Test12= 9.47D-15 1.04D-09 XBig12= 1.05D+00 1.46D-01. 93 vectors produced by pass 3 Test12= 9.47D-15 1.04D-09 XBig12= 6.20D-04 2.15D-03. 70 vectors produced by pass 4 Test12= 9.47D-15 1.04D-09 XBig12= 1.18D-07 3.12D-05. 15 vectors produced by pass 5 Test12= 9.47D-15 1.04D-09 XBig12= 1.32D-11 3.49D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.04D-09 XBig12= 2.08D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 459 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.190 -13.169 202.857 -1.413 -3.783 84.844 478.847 -80.110 476.774 -1.208 -16.273 136.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2041.500S 2017-07-28T14:48:33.000+02:00 -18.83305 -18.82699 -18.75876 -13.96152 -10.03312 -9.99445 -9.97829 -9.97327 -9.95909 -9.94024 -9.93286 -9.93062 -9.92857 -9.92809 -9.92782 -9.92177 -9.91752 -9.91412 -1.02197 -1.01608 -0.94863 -0.80780 -0.79578 -0.77168 -0.74455 -0.70956 -0.69654 -0.67293 -0.65257 -0.61090 -0.59891 -0.57571 -0.55186 -0.53229 -0.49589 -0.48201 -0.47094 -0.45150 -0.43553 -0.42743 -0.42218 -0.41281 -0.40081 -0.39309 -0.38734 -0.38303 -0.37530 -0.37329 -0.37272 -0.36992 -0.36191 -0.35445 -0.34489 -0.33843 -0.33321 -0.31567 -0.30682 -0.30334 -0.27063 -0.25940 -0.23398 -0.21748 -0.20320 -0.16821 -0.10061 -0.06455 -0.03787 0.00027 0.03435 0.04756 0.05873 0.07646 0.07962 0.08778 0.09129 0.11146 0.11695 0.11839 0.12755 0.13761 0.14087 0.14213 0.14656 0.14780 0.15008 0.16011 0.16340 0.17372 0.18592 0.19048 0.19430 0.21007 0.21733 0.22212 0.22453 0.23249 0.23922 0.24808 0.25340 0.25965 0.26282 0.26975 0.27648 0.29007 0.29432 0.30511 0.31060 0.31829 0.33169 0.33476 0.33825 0.34263 0.35480 0.35891 0.36266 0.37318 0.38374 0.39171 0.39215 0.40146 0.40341 0.41217 0.41816 0.43290 0.43568 0.43843 0.46352 0.47375 0.48043 0.48249 0.49881 0.50950 0.52162 0.52755 0.53618 0.56528 0.57667 0.57836 0.59376 0.60917 0.62990 0.63648 0.65884 0.69545 0.71110 0.74133 0.75449 0.76002 0.76591 0.77637 0.80070 0.82815 0.83550 0.84896 0.87106 0.88335 0.91238 0.92471 0.93624 0.95763 0.96911 0.98087 0.98636 1.00904 1.03085 1.04029 1.05232 1.05401 1.07686 1.08267 1.10040 1.12062 1.13682 1.15450 1.16943 1.18545 1.19883 1.23798 1.27006 1.28985 1.32705 1.32824 1.33570 1.40337 1.42939 1.69377 1.74788 1.76289 22.26343 22.45569 22.47878 22.51216 22.55800 22.58547 22.60353 22.61252 22.62723 22.65627 22.70144 22.72556 22.76003 22.79880 31.48549 41.51540 41.52904 41.55305 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.254841 -0.274745 -0.200453 -0.552362 0.035541 0.178640 0.065120 0.193664 0.269300 0.174629 -0.519255 -0.393449 -0.392490 0.370945 -0.779271 -0.476968 -0.811865 0.123744 0.238961 0.209126 0.255401 0.249051 0.249553 0.237321 0.248081 0.254445 0.241838 0.241781 0.241055 0.320832 0.256670 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.254841 -0.274745 -0.200453 0.025140 0.035541 0.178640 0.065120 0.193664 0.269300 0.174629 -0.071168 -0.138048 -0.143439 0.370945 -0.044316 -0.222523 -0.087191 0.123744 0.00000 1.03244779e-01 -2.24909005e+00 2.26769603e-01 2.52189764e+02 -1.31685512e+01 2.02857214e+02 -1.41286528e+00 -3.78269317e+00 8.48443034e+01 -1.0078 -0.0010 -0.0007 -0.0005 5.8612 9.3887 51.8153 69.7799 98.5935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7976 69.7753 98.5913 111.9920 122.8115 139.9122 163.0570 164.4205 198.1694 204.8776 245.9054 274.9558 287.9077 304.5247 321.1696 354.6864 376.9415 418.1075 428.8585 495.7758 517.0326 523.2979 541.4598 554.4019 583.9452 609.0516 624.3692 639.8395 668.9599 692.4267 702.2642 746.7290 764.6413 781.5393 807.0421 807.5223 865.4988 872.8303 906.7253 943.1656 994.8096 1008.9521 1027.3052 1044.1587 1045.9674 1076.1859 1105.2659 1119.5142 1135.5129 1153.3832 1198.0102 1211.0705 1244.7838 1256.4855 1321.0119 1339.8571 1343.4900 1377.7711 1395.4418 1401.5278 1407.7929 1452.6311 1454.3063 1455.8976 1465.9398 1467.7395 1470.2003 1474.0406 1574.3278 1606.0068 1610.2853 1616.1057 1646.1025 1689.9229 2981.9068 2984.8592 2992.8347 3052.0256 3059.2677 3060.9847 3102.2373 3104.2074 3159.9125 3171.5207 3184.6188 3461.4906 3592.5838 5.5503 3.6517 2.2203 4.3180 1.3500 3.4778 2.1327 2.0318 4.4176 2.1271 2.4506 4.0455 3.2755 3.2435 5.1153 1.3137 5.2570 7.3073 4.5314 4.8540 4.0475 4.2915 5.4079 5.0059 3.0824 3.7792 3.0207 3.1570 3.5719 4.6527 5.4320 7.1434 6.6450 7.7451 2.2117 2.4689 1.8478 1.3832 2.4574 1.3166 1.8506 3.1358 2.9260 1.4679 1.5815 4.0081 3.8216 3.2184 1.8355 1.6449 2.2450 3.9772 1.3969 3.8805 2.4016 1.5833 1.2397 2.6449 1.6934 1.9596 1.5151 1.1090 3.9991 1.0623 1.0459 1.3284 1.1076 2.9864 6.4595 8.6164 7.6976 7.9171 1.0876 10.5244 1.0381 1.0379 1.0619 1.1007 1.0970 1.0979 1.0986 1.0974 1.0879 1.0919 1.0971 1.0446 1.0985 0.0088 0.0105 0.0127 0.0319 0.0120 0.0401 0.0334 0.0324 0.1022 0.0526 0.0873 0.1802 0.1600 0.1772 0.3109 0.0974 0.4401 0.7526 0.4910 0.7029 0.6375 0.6924 0.9341 0.9065 0.6193 0.8260 0.6938 0.7615 0.9418 1.3143 1.5784 2.3468 2.2891 2.7873 0.8487 0.9486 0.8155 0.6209 1.1904 0.6900 1.0790 1.8808 1.8194 0.9429 1.0194 2.7350 2.7506 2.3765 1.3944 1.2893 1.8984 3.4369 1.2753 3.6095 2.4692 1.6747 1.3183 2.9581 1.9429 2.2679 1.7692 1.3788 4.9834 1.3266 1.3242 1.6861 1.4105 3.8231 9.4328 13.0939 11.7601 12.1830 1.7364 17.7084 5.4384 5.4481 5.6041 6.0408 6.0489 6.0610 6.2293 6.2307 6.4004 6.4708 6.5557 7.3743 8.3537 1.6632 1.8597 0.7399 0.3195 0.0423 1.3373 1.1494 0.0513 1.0184 1.7088 3.8516 2.5201 0.5841 12.9254 2.2353 29.4726 10.9032 1.5459 14.5665 4.2867 0.8632 4.0158 9.9626 5.6721 60.8721 13.6323 78.0135 87.6687 96.0080 6.2857 17.3121 30.8345 13.6755 1.9815 46.9664 61.9227 21.8134 35.7691 9.4261 0.0689 5.1602 33.0012 87.8291 3.6238 7.1483 7.5318 23.4768 11.5228 9.2410 21.1876 1.8925 14.5581 14.2100 39.4835 1.1632 1.8297 1.8191 107.9568 4.0313 33.0835 47.7888 10.1736 1.4967 10.1928 17.0236 31.6103 13.9343 24.8357 1.5533 104.0091 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