Gaussian 09 GINC-KIMIK2072 CBGUSER 000296949 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:18,9,10,13,14,15,16,8,11,4,5,17,6,7,12,1,2,3/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.3,15.3,17.1/rA:34OO1OCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s6;s1s2s7;s11;s11;s13;s14;s3s15s16;s3;s4;s5;s6;s7;s8;s8;s9;s10;s13;s14;s1;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31482.inp" -scrdir="/scratch/" chk=000296949.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000296949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 12 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 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 18 18 18 12 29 12 17 18 6 8 9 19 7 8 10 20 7 11 21 12 22 23 24 10 25 26 13 14 15 27 16 28 17 30 17 31 32 33 34 1.3829 0.9931 1.2075 1.3785 1.4475 1.5716 1.5652 1.5317 1.0928 1.5702 1.5621 1.5311 1.0927 1.5769 1.5041 1.119 1.5015 1.1164 1.0959 1.0982 1.3458 1.0711 1.0702 1.407 1.4034 1.3904 1.0901 1.3972 1.0946 1.4093 1.0873 1.3998 1.0844 1.0936 1.0937 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 12 17 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 11 5 5 5 6 6 12 4 4 4 5 5 23 4 4 10 5 5 9 6 6 13 1 1 2 11 11 15 11 11 16 13 13 17 14 14 17 3 3 15 3 3 3 32 32 33 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 29 18 8 9 19 9 19 19 8 10 20 10 20 20 7 11 21 11 21 21 6 12 22 12 22 22 5 23 24 23 24 24 10 25 25 9 26 26 13 14 14 2 7 7 15 27 27 16 28 28 17 30 30 17 31 31 15 16 16 32 33 34 33 34 34 112.8973 117.8079 100.11 107.7673 114.3047 99.924 116.5093 116.1609 101.1716 104.6984 114.8897 100.169 116.9323 116.6984 101.8958 116.7468 107.5747 113.2608 109.8361 107.288 103.5449 111.7917 110.0808 110.6683 110.8189 109.8084 93.1902 113.6307 114.7663 113.626 113.7917 107.5619 107.8324 122.4278 129.7343 107.3731 122.4506 130.1692 121.5862 119.3286 119.024 119.0306 109.3135 131.6518 120.9424 120.1943 118.8631 121.2493 119.9607 118.79 118.7719 121.7074 119.5207 118.4562 119.8597 121.684 112.7271 125.7233 121.5493 110.3495 110.3643 101.7753 111.9614 110.9748 110.9755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 29 29 18 18 17 17 17 8 8 8 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 8 8 19 19 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 8 8 20 20 4 4 4 11 11 11 21 21 21 4 4 7 7 21 21 5 5 6 6 22 22 4 4 25 25 6 6 14 14 6 6 13 13 11 11 27 27 11 11 28 28 13 13 30 30 14 14 31 31 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 17 17 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 7 15 16 32 33 34 7 11 21 7 11 21 7 11 21 5 23 24 5 23 24 5 23 24 10 25 10 25 10 25 6 12 22 6 12 22 6 12 22 4 23 24 4 23 24 4 23 24 9 26 9 26 9 26 5 12 22 5 12 22 5 12 22 13 14 13 14 13 14 1 2 1 2 1 2 5 26 5 26 15 27 15 27 16 28 16 28 17 30 17 30 17 31 17 31 3 16 3 16 3 15 3 15 -0.2674 -179.6101 -179.9857 -0.1645 62.2889 -61.9843 -179.8513 -40.5317 -164.4565 74.9663 63.4117 -60.5131 178.9097 -165.8418 70.2334 -50.3438 59.7486 177.2979 -58.3298 -50.4862 67.063 -168.5647 -176.4621 -58.9129 65.4594 -70.4476 108.7795 33.6275 -147.1453 159.84 -20.9328 32.9529 -86.2112 151.463 -70.8072 170.0288 47.703 159.8648 40.7008 -81.6251 -56.5673 -174.1205 62.3213 50.7812 -66.772 169.6698 177.875 60.3218 -63.2364 70.3945 -108.7248 -34.1157 146.7651 -161.3654 19.5154 4.6086 124.5424 -113.3895 130.8486 -109.2175 12.8506 -109.2219 10.712 132.7801 -19.2105 163.6628 -137.1079 45.7654 101.5185 -75.6081 -143.0256 37.7437 102.1144 -77.1164 -20.544 160.2253 0.2317 179.259 -178.92 0.1073 -177.9825 1.8448 -0.8473 178.98 178.1353 -1.8917 0.9345 -179.0926 0.2202 -179.8274 -179.6093 0.343 -0.3868 179.6867 179.6399 -0.2865 -179.8252 0.3452 0.2214 -179.6082 179.9305 -0.263 -0.1445 179.662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8944 LenP2D= 29695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.53D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00299 0.00660 0.01050 0.01065 0.01504 0.01577 0.01617 0.01930 0.01970 0.02013 0.02025 0.02060 0.02072 0.02095 0.02110 0.02116 0.02139 0.02243 0.02523 0.03302 0.03874 0.04076 0.04291 0.04492 0.04669 0.04819 0.05151 0.05254 0.05426 0.05617 0.06137 0.06692 0.07513 0.09079 0.09666 0.09921 0.10593 0.11413 0.12107 0.13185 0.14782 0.15719 0.15775 0.15942 0.16000 0.16002 0.16010 0.16020 0.16044 0.16494 0.17253 0.21566 0.22071 0.22288 0.22981 0.23306 0.23479 0.24079 0.24475 0.24922 0.25613 0.26309 0.26822 0.27438 0.28700 0.29844 0.31700 0.32153 0.32525 0.32899 0.33928 0.33931 0.34147 0.34394 0.34408 0.34495 0.34503 0.34848 0.34976 0.35306 0.35800 0.37166 0.38123 0.39406 0.41161 0.41800 0.44632 0.44897 0.45919 0.47585 0.48613 0.48725 0.49797 0.50806 0.91604 RFO step: Lambda=-2.30984540D-08. 1 2 0.00084061 0.00000028 0.00000032 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.66006 1.88292 2.36910 2.65604 2.76628 3.00158 2.94634 2.89850 2.07929 3.03380 2.94260 2.89371 2.07907 2.98424 2.88443 2.09645 2.85390 2.07973 2.08325 2.08557 2.57914 2.06504 2.06536 2.68687 2.67669 2.65805 2.06964 2.67172 2.07258 2.67668 2.06820 2.67541 2.06773 2.09341 2.09339 2.07866 1.89884 2.04909 1.73801 1.87899 1.98349 1.75914 2.03555 2.03335 1.75852 1.82375 1.98521 1.76207 2.05973 2.03577 1.78738 2.03554 1.85797 2.00500 1.87379 1.89265 1.79008 1.93372 1.90913 1.97063 1.96152 1.89667 1.63518 1.96601 1.98090 1.95941 1.97980 1.92768 1.87264 2.18568 2.21996 1.87081 2.17642 2.22998 2.12114 2.11120 2.04910 2.11426 1.94500 2.22357 2.12183 2.09219 2.06916 2.12894 2.08933 2.06491 2.09402 2.11926 2.06990 2.08364 2.08363 2.11591 2.01505 2.17930 2.08883 1.94459 1.94407 1.83552 1.91098 1.91353 1.91376 -0.01380 3.10130 -3.14045 0.00094 1.07087 -1.06862 -3.14047 -0.71171 -2.91627 1.25272 1.11487 -1.08969 3.07930 -2.88915 1.18948 -0.92471 1.05659 3.08109 -0.99512 -0.86681 1.15770 -2.91851 -3.08579 -1.06128 1.14569 -1.23539 1.80614 0.57621 -2.66544 2.79664 -0.44501 0.57661 -1.53081 2.66186 -1.24581 2.92996 0.83944 2.79825 0.69084 -1.39967 -1.00194 -3.03200 1.05068 0.86963 -1.16043 2.92225 3.10963 1.07957 -1.12093 1.23946 -1.79244 -0.58029 2.67099 -2.83571 0.41557 0.08126 2.16305 -1.96705 2.30546 -1.89593 0.25715 -1.87140 0.21039 2.36348 -0.44639 2.76027 -2.53788 0.66878 1.64937 -1.42715 -1.81103 1.30202 2.47552 -0.69462 0.28693 -2.88321 0.00174 3.02923 -3.03724 -0.00975 -3.08331 0.05406 -0.00456 3.13281 3.08392 -0.05359 0.00480 -3.13271 0.00155 -3.13958 -3.13587 0.00618 -0.00200 3.13984 3.13556 -0.00578 -3.14038 0.00141 0.00076 -3.14063 3.14062 -0.00119 -0.00123 3.14015 -0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 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 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 0.00004 0.00006 -0.00002 -0.00001 0.00008 0.00009 0.00041 0.00046 0.00046 0.00053 0.00058 0.00058 0.00053 0.00058 0.00058 0.00079 0.00088 0.00072 0.00081 0.00082 0.00091 -0.00060 -0.00050 -0.00058 -0.00047 -0.00055 -0.00045 0.00004 0.00003 -0.00013 -0.00013 0.00000 0.00001 -0.00008 -0.00007 -0.00004 -0.00009 0.00004 -0.00001 0.00007 0.00004 0.00006 0.00003 0.00001 -0.00002 0.00006 0.00002 -0.00007 -0.00002 -0.00004 0.00001 0.00003 -0.00002 0.00007 0.00001 2.65999 1.88292 2.36912 2.65600 2.76623 3.00151 2.94636 2.89851 2.07929 3.03376 2.94264 2.89367 2.07909 2.98433 2.88435 2.09645 2.85383 2.07974 2.08326 2.08557 2.57915 2.06505 2.06535 2.68685 2.67675 2.65807 2.06964 2.67170 2.07258 2.67667 2.06819 2.67540 2.06775 2.09342 2.09340 2.07866 1.89883 2.04897 1.73787 1.87912 1.98343 1.75915 2.03558 2.03338 1.75858 1.82368 1.98529 1.76212 2.05963 2.03575 1.78740 2.03566 1.85789 2.00494 1.87370 1.89273 1.79002 1.93380 1.90912 1.97062 1.96149 1.89669 1.63516 1.96604 1.98088 1.95941 1.97982 1.92768 1.87267 2.18580 2.21982 1.87077 2.17652 2.22991 2.12123 2.11112 2.04909 2.11433 1.94507 2.22344 2.12183 2.09215 2.06919 2.12896 2.08933 2.06489 2.09401 2.11927 2.06991 2.08360 2.08370 2.11588 2.01508 2.17923 2.08888 1.94460 1.94408 1.83551 1.91098 1.91354 1.91376 -0.01387 3.10132 -3.14022 0.00111 1.07064 -1.06885 -3.14069 -0.71209 -2.91666 1.25222 1.11449 -1.09008 3.07879 -2.88943 1.18919 -0.92512 1.05675 3.08125 -0.99495 -0.86675 1.15775 -2.91845 -3.08578 -1.06128 1.14570 -1.23532 1.80635 0.57617 -2.66534 2.79666 -0.44485 0.57631 -1.53110 2.66149 -1.24617 2.92961 0.83902 2.79792 0.69051 -1.40008 -1.00190 -3.03198 1.05069 0.86962 -1.16046 2.92221 3.10958 1.07950 -1.12101 1.23950 -1.79239 -0.58031 2.67098 -2.83563 0.41567 0.08167 2.16351 -1.96659 2.30599 -1.89535 0.25774 -1.87088 0.21097 2.36406 -0.44561 2.76114 -2.53716 0.66959 1.65019 -1.42624 -1.81164 1.30151 2.47494 -0.69509 0.28638 -2.88366 0.00178 3.02927 -3.03737 -0.00988 -3.08330 0.05408 -0.00464 3.13274 3.08388 -0.05367 0.00484 -3.13272 0.00163 -3.13954 -3.13581 0.00621 -0.00199 3.13982 3.13562 -0.00576 -3.14045 0.00139 0.00072 -3.14062 3.14065 -0.00121 -0.00116 3.14016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.003523 0.000841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.060252e-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 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 18 18 18 12 29 12 17 18 6 8 9 19 7 8 10 20 7 11 21 12 22 23 24 10 25 26 13 14 15 27 16 28 17 30 17 31 32 33 34 1.4076 0.9964 1.2537 1.4055 1.4639 1.5884 1.5591 1.5338 1.1003 1.6054 1.5572 1.5313 1.1002 1.5792 1.5264 1.1094 1.5102 1.1005 1.1024 1.1036 1.3648 1.0928 1.0929 1.4218 1.4164 1.4066 1.0952 1.4138 1.0968 1.4164 1.0944 1.4158 1.0942 1.1078 1.1078 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 12 17 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 11 5 5 5 6 6 12 4 4 4 5 5 23 4 4 10 5 5 9 6 6 13 1 1 2 11 11 15 11 11 16 13 13 17 14 14 17 3 3 15 3 3 3 32 32 33 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 29 18 8 9 19 9 19 19 8 10 20 10 20 20 7 11 21 11 21 21 6 12 22 12 22 22 5 23 24 23 24 24 10 25 25 9 26 26 13 14 14 2 7 7 15 27 27 16 28 28 17 30 30 17 31 31 15 16 16 32 33 34 33 34 34 108.7952 117.4043 99.5807 107.6579 113.6457 100.7915 116.6285 116.5025 100.756 104.493 113.7443 100.9593 118.0141 116.6409 102.4095 116.6281 106.4539 114.878 107.3602 108.4411 102.5638 110.7941 109.3848 112.9086 112.3868 108.671 93.6889 112.6443 113.4974 112.2658 113.4344 110.4477 107.2943 125.2305 127.1942 107.1893 124.6996 127.7682 121.5323 120.9631 117.4048 121.1384 111.4402 127.4012 121.5719 119.8735 118.5542 121.9791 119.7098 118.3108 119.9787 121.4245 118.5968 119.3838 119.3835 121.2327 115.4539 124.8649 119.6812 111.4169 111.3872 105.1677 109.491 109.6369 109.6505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 29 29 18 18 17 17 17 8 8 8 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 8 8 19 19 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 8 8 20 20 4 4 4 11 11 11 21 21 21 4 4 7 7 21 21 5 5 6 6 22 22 4 4 25 25 6 6 14 14 6 6 13 13 11 11 27 27 11 11 28 28 13 13 30 30 14 14 31 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 17 17 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 7 15 16 32 33 34 7 11 21 7 11 21 7 11 21 5 23 24 5 23 24 5 23 24 10 25 10 25 10 25 6 12 22 6 12 22 6 12 22 4 23 24 4 23 24 4 23 24 9 26 9 26 9 26 5 12 22 5 12 22 5 12 22 13 14 13 14 13 14 1 2 1 2 1 2 5 26 5 26 15 27 15 27 16 28 16 28 17 30 17 30 17 31 17 31 3 16 3 16 3 15 3 -0.7906 177.6915 -179.9345 0.0537 61.3561 -61.2274 -179.9359 -40.7781 -167.0901 71.7755 63.8773 -62.4347 176.4309 -165.5359 68.1521 -52.9823 60.538 176.5334 -57.0163 -49.6643 66.3312 -167.2185 -176.8025 -60.807 65.6433 -70.7828 103.4843 33.0145 -152.7184 160.2358 -25.4972 33.0371 -87.7088 152.5135 -71.3798 167.8743 48.0966 160.3281 39.5822 -80.1954 -57.4068 -173.7208 60.1998 49.826 -66.488 167.4326 178.1688 61.8548 -64.2246 71.0161 -102.6993 -33.2483 153.0364 -162.4742 23.8105 4.6556 123.9335 -112.7037 132.0931 -108.629 14.7339 -107.2235 12.0544 135.4172 -25.5765 158.1517 -145.41 38.3182 94.502 -81.7698 -103.7645 74.6001 141.8367 -39.7987 16.4397 -165.1957 0.0997 173.5623 -174.0211 -0.5585 -176.6605 3.0975 -0.2613 179.4967 176.6957 -3.0703 0.2748 -179.4911 0.089 -179.8847 -179.6721 0.3542 -0.1148 179.8996 179.6543 -0.3313 -179.9307 0.0805 0.0438 -179.945 179.9442 -0.0681 -0.0705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 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0.94965 0.87889 1.22669 0.99446 1.24461 0.46114 0.20180 0.48348 1.13244 0.85922 0.97370 0.82598 1.06804 1.29502 1.05217 0.26687 0.42934 0.29873 1.13228 0.85939 0.94341 0.89100 1.03244 1.14124 1.27746 0.22400 0.31709 0.44240 1.17435 0.81407 0.72424 0.61967 0.85409 0.86113 0.89966 0.09239 0.06832 0.17471 1.17436 0.81405 0.72597 0.63444 0.88665 0.85467 0.87013 0.18202 0.06032 0.07696 1.17435 0.81391 0.72193 0.64573 0.87593 0.85815 0.87943 0.03452 0.13538 0.14430 1.17431 0.81396 0.72551 0.62293 0.88369 0.85245 0.89722 0.08016 0.03864 0.14381 1.17435 0.81406 0.72732 0.66155 0.86187 0.91729 0.86467 0.11374 0.28120 0.13435 1.17444 0.81405 0.75625 0.50479 0.85471 0.85998 0.87982 0.14939 0.19440 0.00858 1.17443 0.81404 0.75409 0.51798 0.83409 0.82272 0.94086 0.13265 0.10707 0.15515 1.17432 0.81386 0.75120 0.40848 0.90145 0.90961 0.80292 -0.12616 -0.24937 0.14982 1.17462 0.81376 0.81364 0.22429 0.80408 0.88394 0.77060 0.12017 0.11472 0.14710 1.17435 0.81396 0.75065 0.54747 0.92556 0.92086 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-867.8366 -317.6609 -69.5898 -49.4531 11.6903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,9,10,13,14,15,16,8,11,4,5,17,6,7,12,1,2,3/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.3,15.3,17.1/rA:34OO1OCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s6;s1s2s7;s11;s11;s13;s14;s3s15s16;s3;s4;s5;s6;s7;s8;s8;s9;s10;s13;s14;s1;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319105 0.000000 7.819833 8.094942 0.000000 4.816951 3.928815 6.650113 0.000000 3.411371 3.244287 7.799987 2.273336 0.000000 3.714373 3.035313 5.785677 1.588367 2.484791 0.000000 2.411709 2.480410 6.650408 2.468772 1.605417 1.579193 0.000000 4.388055 3.316875 8.029509 1.559136 1.557159 2.403783 2.436227 0.000000 5.224482 4.949860 6.638856 1.533821 2.332991 2.520619 2.873368 2.383074 0.000000 4.512309 4.642856 7.353626 2.336661 1.531286 2.924635 2.480457 2.382479 1.364821 0.000000 4.422198 4.193946 4.260972 2.650656 3.726879 1.526373 2.617584 3.837409 3.106035 3.712259 0.000000 1.407642 1.253672 7.464898 3.611498 2.565073 2.575138 1.510219 3.174328 4.304953 3.828670 3.602066 0.000000 5.834157 5.449614 3.688386 3.044995 4.670541 2.573206 3.871686 4.522999 3.329884 4.316412 1.421829 4.958367 0.000000 4.119578 4.433695 3.764849 3.936495 4.466667 2.561403 3.052950 4.900595 4.241478 4.547673 1.416443 3.707564 2.425250 0.000000 6.754901 6.593675 2.386009 4.440032 5.947358 3.870748 5.033510 5.916841 4.541288 5.480988 2.468655 6.053047 1.406582 2.810849 0.000000 5.336841 5.782380 2.500975 5.106686 5.795277 3.871816 4.437430 6.221147 5.259929 5.674040 2.475149 5.077686 2.820353 1.413815 2.448813 0.000000 6.549985 6.739409 1.405516 5.309045 6.429109 4.383911 5.267078 6.649927 5.382792 6.073663 2.858814 6.107344 2.444552 2.442846 1.416441 1.415766 0.000000 8.068146 8.618949 1.463854 7.711142 8.582931 6.658511 7.302054 8.979350 7.691350 8.228904 5.163125 7.944590 4.895250 4.304609 3.724835 2.891885 2.452002 0.000000 5.748180 4.573087 6.694094 1.100314 3.326791 2.266173 3.466630 2.275834 2.251558 3.315188 3.036249 4.467697 3.008543 4.427494 4.361104 5.454444 5.425941 7.874104 0.000000 3.281100 3.382830 8.728811 3.333529 1.100197 3.469111 2.282586 2.290088 3.317750 2.250803 4.709468 2.737851 5.734110 5.278911 6.980584 6.616140 7.366229 9.416942 4.345920 0.000000 3.814288 2.525025 6.192021 2.179880 3.108729 1.109392 2.184052 2.673407 3.461058 3.864426 2.152179 2.532935 3.105733 3.001392 4.341283 4.275233 4.818723 7.026609 2.520029 3.956937 0.000000 2.415327 3.312428 6.233692 3.183484 2.227428 2.242520 1.100548 3.368885 3.139223 2.600156 2.683195 2.134510 3.937123 2.738618 4.891714 3.989877 4.917173 6.759534 4.193125 2.749880 3.019518 0.000000 5.322635 4.265087 8.854127 2.229289 2.222820 3.423828 3.449718 1.102411 2.689022 2.685488 4.771066 4.181324 5.269267 5.905653 6.656287 7.183146 7.505123 9.873062 2.675938 2.693982 3.704534 4.289508 0.000000 4.209966 2.621727 8.370301 2.240768 2.238229 2.622021 2.682481 1.103635 3.390613 3.389447 4.134618 2.890689 4.930551 5.096843 6.316705 6.456856 6.977591 9.264206 2.717062 2.725377 2.425441 3.757372 1.812017 0.000000 6.151102 5.957852 6.321931 2.341059 3.401635 3.273983 3.815757 3.406627 1.092774 2.204563 3.430331 5.288101 3.230025 4.558964 4.237500 5.335927 5.198932 7.463151 2.688830 4.347628 4.224430 3.905955 3.573738 4.395957 0.000000 4.906086 5.441328 7.722566 3.406862 2.333417 3.875879 3.219734 3.404892 2.210080 1.092941 4.458605 4.500151 5.028896 5.101623 6.041957 6.109932 6.525959 8.514532 4.348977 2.676403 4.860514 3.017765 3.570576 4.391524 2.694835 0.000000 6.381837 5.723510 4.542203 2.675304 4.663528 2.788469 4.199089 4.225490 3.010710 4.223167 2.184563 5.350218 1.095207 3.425227 2.156533 3.915378 3.427768 5.847369 2.321771 5.762514 3.270951 4.449592 4.796841 4.696228 2.793479 5.010071 0.000000 3.186934 3.843077 4.654825 4.278296 4.290420 2.768972 2.734240 4.921681 4.628878 4.637337 2.179231 3.034250 3.426481 1.096761 3.907451 2.161604 3.427255 4.947314 4.928333 4.921497 3.091431 2.338481 5.978342 5.003479 5.132781 5.139933 4.344003 0.000000 0.996401 2.380532 8.521234 5.567086 4.186718 4.459144 3.273706 5.010147 6.109871 5.408811 5.205098 1.969278 6.621416 4.852236 7.529186 6.023669 7.277752 8.694658 6.436115 3.937725 4.353362 3.398425 5.917610 4.645316 7.067970 5.824247 7.164945 3.869621 0.000000 7.818622 7.559804 2.562950 5.077937 6.768232 4.757961 5.995797 6.614988 5.105927 6.173365 3.465472 7.066051 2.186666 3.905157 1.094443 3.431746 2.165203 4.023319 4.820118 7.829454 5.202018 5.888112 7.244751 7.056536 4.611667 6.708409 2.500858 5.001649 8.598781 0.000000 5.508508 6.237159 2.795063 6.062247 6.497447 4.731848 5.060524 7.060896 6.186343 6.447959 3.455178 5.503452 3.914343 2.171224 3.449498 1.094197 2.192750 2.592874 6.477834 7.212022 5.075568 4.493869 8.056448 7.244454 6.300154 6.791186 5.009447 2.470865 6.110043 4.345358 0.000000 7.814375 8.290745 2.134092 7.841432 8.672083 6.642766 7.274009 9.028952 8.011676 8.511808 5.216359 7.718296 5.126289 4.232004 4.094606 2.879946 2.777307 1.107787 8.002784 9.474261 6.853907 6.802329 9.986138 9.184275 7.915210 8.879647 6.119086 4.740184 8.336976 4.521019 2.388313 0.000000 7.714707 8.549483 2.133716 7.731806 8.339320 6.659785 7.082960 8.919886 7.555111 7.935519 5.212891 7.747462 5.124883 4.228938 4.094161 2.877137 2.775936 1.107776 8.037231 9.098348 7.144402 6.398790 9.811284 9.267183 7.348728 8.096051 6.119810 4.738982 8.372698 4.521717 2.385274 1.809221 0.000000 9.166762 9.692504 2.048273 8.630786 9.595639 7.657289 8.356527 9.953771 8.568066 9.165281 6.143639 9.032449 5.719551 5.371077 4.434101 3.964722 3.329668 1.099977 8.724279 10.450424 8.023716 7.814753 10.814176 10.261726 8.245998 9.423692 6.590446 6.044106 9.792592 4.492155 3.686771 1.804479 1.804621 0.000000 0.7637596 0.2419544 0.2042769 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= 208 208 208 208 209 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 9870 NPrTT= 50512 LenC2= 8907 LenP2D= 29438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.61D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -805.454746052262 -805.491302751487 -0.036556699225 -805.689976261133 -0.198673509646 -804.896051835399 0.793924425734 -805.685417720206 -0.789365884807 -805.774705211046 -0.089287490840 -805.775429044799 -0.000723833753 -805.775553495112 -0.000124450314 -805.775599337054 -0.000045841941 -805.775602281741 -0.000002944688 -805.775723651186 -0.000121369445 -805.775723906629 -0.000000255443 -805.775723874524 0.000000032105 -805.775724038306 -0.000000163782 -805.775724049259 -0.000000010952 -805.775724049714 -0.000000000456 -805.775724049775 -0.000000000061 -805.775724049794 -0.000000000019 -805.775724050 18 8.026679360790e+02 -4.486549903236e+03 1.574885901495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.23915866e-01 -4.91996567e-01 4.38652460e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 6 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 1 1 1 0.020809656 -0.018406954 0.017515133 -0.056082419 -0.000013538 -0.044282524 0.011377547 0.004511767 0.000494128 -0.009584804 -0.000431773 0.001632690 -0.000716128 0.007552825 -0.006203560 -0.003421559 -0.000193674 -0.008611575 -0.002770739 0.000336367 0.008391668 0.002210417 -0.002381313 -0.001499359 0.002081521 0.001627312 -0.015463783 -0.013136691 -0.009395166 -0.001420173 -0.003947889 -0.000443361 -0.001218612 0.040235991 0.002627604 0.033789276 -0.003137539 0.006760127 -0.003106495 -0.005312194 -0.006758751 0.001120898 -0.001623270 -0.001086233 -0.000376153 0.003168812 -0.003156652 0.001278031 0.002902395 0.011746549 -0.003450085 0.008384908 0.010713932 -0.002126998 0.001999216 0.002039725 -0.004127363 -0.003262910 -0.002229082 0.002639950 -0.002802974 0.002673051 0.004939888 -0.004804714 -0.001223841 -0.009587924 -0.000520426 0.005497950 0.003222801 0.001644710 -0.005089109 -0.002097724 0.010032424 0.010906257 0.006218936 0.001949333 0.004679909 0.015949304 -0.001546509 0.002273683 -0.001148979 -0.001033743 0.000213466 0.000441996 -0.003396599 0.001667743 -0.002991378 0.003840765 0.002222546 -0.000036638 0.003028913 -0.005512483 0.002337303 0.000731182 -0.009144170 -0.002564302 -0.001089704 -0.005751209 0.007427034 0.003793021 -0.006833504 0.002914589 0.056082419 0.010698200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -805.788344180048 -805.788519899140 -0.000175719092 -805.788520852292 -0.000000953152 -805.788585329860 -0.000064477568 -805.788584575175 0.000000754685 -805.788585802271 -0.000001227096 -805.788585858572 -0.000000056301 -805.788585907111 -0.000000048539 -805.788585910450 -0.000000003340 -805.788585910799 -0.000000000348 -805.788585910793 0.000000000005 -805.788585910829 -0.000000000035 -805.788585911 12 8.018295920667e+02 -4.445365187949e+03 1.554728148077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812419 -18.789722 -18.767671 -10.036318 -9.960603 -9.949761 -9.923325 -9.920519 -9.915465 -9.910970 -9.908158 -9.904772 -9.903558 -9.902705 -9.900590 -9.900102 -9.900066 -9.894118 -1.016559 -0.964871 -0.935937 -0.813530 -0.773219 -0.709206 -0.688712 -0.677292 -0.656399 -0.640053 -0.620366 -0.587086 -0.552018 -0.536053 -0.508625 -0.507411 -0.480075 -0.470496 -0.464488 -0.448206 -0.432111 -0.421327 -0.412165 -0.410714 -0.406391 -0.392355 -0.376906 -0.374124 -0.368441 -0.360683 -0.346668 -0.340670 -0.331134 -0.320987 -0.316303 -0.308222 -0.305299 -0.300064 -0.292040 -0.282924 -0.277300 -0.275931 -0.264049 -0.234378 -0.225148 -0.211960 -0.186678 -0.058056 -0.039446 -0.024202 -0.019632 0.035669 0.045491 0.083245 0.088838 0.090817 0.100465 0.107930 0.111427 0.115320 0.118822 0.129359 0.132577 0.139108 0.147301 0.153441 0.156912 0.168929 0.169650 0.170896 0.182143 0.184852 0.187794 0.194804 0.200000 0.206217 0.213932 0.219023 0.231887 0.235687 0.243507 0.247139 0.258255 0.276420 0.287565 0.289522 0.291504 0.294172 0.302326 0.307441 0.318843 0.327473 0.333264 0.337278 0.345741 0.350896 0.357456 0.366208 0.370884 0.391439 0.394706 0.398365 0.405053 0.409781 0.418712 0.420537 0.429482 0.430234 0.437433 0.446691 0.457838 0.461232 0.464306 0.476973 0.484463 0.497243 0.505647 0.509118 0.528572 0.531056 0.548541 0.561720 0.590016 0.600238 0.617843 0.627830 0.634059 0.645700 0.655554 0.669873 0.682327 0.701023 0.715284 0.745761 0.753256 0.764692 0.786669 0.793723 0.808530 0.829225 0.849693 0.852251 0.864294 0.871539 0.917702 0.927371 0.946872 0.973164 0.987196 1.000970 1.029362 1.037788 1.044049 1.048123 1.070894 1.082414 1.089792 1.114204 1.118948 1.131534 1.174216 1.189339 1.209866 1.216345 1.244962 1.262000 1.307025 1.318114 1.339800 1.392798 1.438826 1.495778 1.565284 1.611721 1.742272 1.791379 22.316975 22.399712 22.486249 22.513078 22.553161 22.581962 22.590389 22.611305 22.636270 22.663469 22.668740 22.704559 22.727445 22.732547 22.795242 41.457283 41.548687 41.561125 29.116103 29.116549 29.116968 15.956773 15.957000 15.958370 15.956261 15.958332 15.957576 15.958136 15.954661 15.954409 15.954228 15.954518 15.954522 15.954266 15.956995 15.956261 2.506712 2.538897 2.854443 1.310683 1.523477 1.560265 1.598821 1.586678 1.569916 1.535794 1.651677 1.724770 1.433358 1.664675 1.563577 1.370320 1.289505 1.086257 1.384717 1.418777 1.383959 1.353061 1.995131 1.229931 1.441417 1.388579 1.325511 1.454048 1.258255 1.362559 1.473558 1.867212 1.142567 1.346106 1.420348 1.347792 1.501813 1.425876 1.510488 1.435470 2.343636 2.010016 1.540577 2.366287 1.138538 1.302474 1.684348 2.214117 1.365315 1.537850 1.579447 1.550097 1.880426 1.288111 1.404495 1.221441 1.508624 1.485437 1.291832 1.277400 1.220818 1.277688 1.261298 1.349129 1.616991 1.819653 1.357621 1.200011 1.545231 1.554240 1.499171 1.299989 1.674795 1.503252 1.725531 1.294165 1.212295 1.366497 1.160206 1.649816 1.395095 1.387926 1.486968 1.682794 1.516489 1.487705 1.625437 1.738900 1.560125 1.710283 1.543874 1.772031 1.524081 1.612870 1.529704 1.663577 1.744485 1.537429 1.773345 1.601243 1.827052 1.940849 1.954904 2.431443 1.967715 1.844185 2.110658 1.789513 1.917796 1.869017 2.199876 2.329592 2.464757 2.201241 1.998832 2.146986 2.167609 1.633442 1.939167 1.899682 2.407489 2.219511 1.884232 2.494503 2.371444 2.791485 2.259877 2.108753 2.658167 2.430443 2.159616 2.490263 2.351749 2.326748 2.587782 2.581931 2.580995 2.505740 2.450970 2.492779 2.750869 2.742498 2.830578 2.808907 2.806777 2.823942 2.949580 2.840391 2.904152 2.975261 2.882191 2.943345 3.028267 2.603686 2.906749 3.027310 2.946442 2.931564 2.912530 3.101430 2.847531 2.869328 2.638061 2.754916 2.677129 2.689530 2.763979 2.838546 2.825060 2.855662 3.037040 2.993342 3.142150 4.823729 5.219963 5.356106 57.409170 57.402287 57.398167 57.390958 57.411066 57.410288 57.412320 57.417556 57.408062 57.388737 57.374241 57.386467 57.398046 57.392960 57.381419 105.853583 105.840567 105.841528 8.018295920667D+02 PT4423.400S 2018-04-22T02:03:18.000+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 32 33 34 O O O C 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 H H H -0.432455 -0.201513 -0.260702 -0.282610 -0.279570 -0.283619 -0.232690 -0.550419 -0.196402 -0.253066 0.463877 0.133077 -0.398511 -0.397133 -0.400258 -0.408708 0.329562 -0.540073 0.262622 0.264641 0.258829 0.303073 0.255555 0.251064 0.254407 0.253866 0.246091 0.284287 0.371299 0.254702 0.244231 0.221427 0.222092 0.243026 0.00000 -9.94976 -9.92333 -9.92052 -9.91547 -9.91097 -9.90816 -9.90477 -9.90356 -9.90270 -9.90059 -9.90010 -9.90007 -9.89412 -1.01656 -0.96487 -0.93594 -0.81353 -0.77322 -0.70921 -0.68871 -0.67729 -0.65640 -0.64005 -0.62037 -0.58709 -0.55202 -0.53605 -0.50863 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1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13239 0.85934 0.95624 0.88962 1.23271 1.02213 1.18330 0.48147 0.24279 0.41721 1.13254 0.85915 0.97674 0.84931 1.04450 1.26520 1.06643 0.35909 0.43750 0.24876 1.13233 0.85936 0.94528 0.90136 1.02038 1.13771 1.27078 0.23536 0.32397 0.44046 1.17437 0.81408 0.72478 0.62214 0.85370 0.85951 0.89294 0.08076 0.08042 0.15391 1.17441 0.81403 0.72842 0.63430 0.87747 0.84297 0.87086 0.19041 0.05877 0.05838 1.17435 0.81396 0.71890 0.65605 0.86120 0.85394 0.89389 0.02143 0.12156 0.16808 1.17433 0.81397 0.72541 0.63053 0.86919 0.84457 0.90963 0.08849 0.04337 0.14365 1.17435 0.81408 0.72651 0.66407 0.86269 0.91048 0.87130 0.11527 0.28061 0.13565 1.17448 0.81408 0.75610 0.51967 0.84686 0.84655 0.87832 0.14867 0.18958 0.01051 1.17447 0.81407 0.75319 0.53102 0.83415 0.81219 0.93041 0.13609 0.10663 0.14625 1.17437 0.81388 0.75073 0.44077 0.89611 0.89486 0.79762 -0.12348 -0.22834 0.12448 1.17471 0.81381 0.81245 0.25811 0.74710 0.85758 0.80994 0.17446 0.12182 0.08517 1.17438 0.81400 0.74982 0.56259 0.91603 0.90984 0.78969 0.03946 0.19636 0.24783 1.17437 0.81396 0.74793 0.58274 0.91676 0.90758 0.79038 0.08228 0.15354 0.22533 1.17434 0.81407 0.74781 0.55378 0.92697 0.89902 0.80223 0.09868 0.13606 0.22497 1.17431 0.81408 0.74415 0.54052 0.91400 0.90239 0.82106 0.05063 0.14821 0.27045 1.17447 0.81402 0.77561 0.32505 0.75754 0.94091 0.82963 -0.02613 -0.06254 0.14999 1.17435 0.81432 0.74816 0.68606 0.91401 0.79816 0.92288 0.19967 0.11148 0.16852 0.51908 0.22889 0.51772 0.22609 0.51076 0.20735 0.51368 0.19085 0.51404 0.22993 0.51288 0.23455 0.51355 0.24478 0.51320 0.24460 0.51917 0.24144 0.51741 0.24486 0.47388 0.15242 0.51206 0.23988 0.51590 0.24558 0.51177 0.26810 0.51182 0.26827 0.51315 0.24258 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O C 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 H H H -0.417193 -0.239205 -0.266992 -0.256616 -0.250007 -0.283367 -0.243148 -0.555018 -0.184820 -0.238465 0.459000 0.144845 -0.400001 -0.394865 -0.377929 -0.379803 0.321448 -0.537623 0.252029 0.256188 0.281889 0.295472 0.256029 0.252566 0.241669 0.242208 0.239393 0.237735 0.373693 0.248057 0.238524 0.220134 0.219904 0.244272 0.00000 2.70711674e-01 -4.25046410e-01 6.74851763e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6881 -1.0804 1.7153 2.1408 -98.8081 -95.7501 -109.0368 -6.7636 -0.4138 -6.5079 2.3902 5.4483 -7.8385 -6.7636 -0.4138 -6.5079 54.9389 -36.6283 0.5071 3.8226 -53.9567 40.5577 9.5599 14.7276 1.2538 0.3339 -4650.3632 -1244.4408 -485.7588 -136.0586 -12.1550 212.9060 -3.2580 -99.1703 38.1727 -978.4587 -946.1532 -341.5298 -80.7900 -49.6843 -23.4789 0 -805.7885859 2.856E-9 1.411E-5 1.7770872,4.0506417,-5.8277289,-5.0286026,-0.3076524,-4.8384412 C01 [X(C15H16O3)] 0.2707117 -0.4250464 0.6748518 @ 0.000009768 0.000023931 -0.000014464 0.000001074 0.000010220 -0.000026257 -0.000005203 0.000002232 0.000007802 0.000014835 -0.000013301 -0.000001355 0.000022759 0.000006423 -0.000015165 0.000004688 0.000024030 -0.000009155 0.000020460 -0.000002705 -0.000021641 -0.000013260 -0.000014579 -0.000010662 0.000000373 -0.000004204 -0.000020465 -0.000012227 -0.000002598 0.000010071 -0.000038423 0.000023940 -0.000006868 -0.000002194 -0.000044747 0.000084920 0.000017693 -0.000008011 0.000002742 0.000019270 -0.000006524 -0.000000369 -0.000006706 -0.000000320 -0.000003403 -0.000008606 -0.000009479 0.000006362 0.000016511 0.000002397 0.000000935 -0.000016469 0.000009016 -0.000007061 0.000005720 -0.000005937 -0.000006070 -0.000011448 0.000007857 0.000001523 -0.000013691 -0.000005790 0.000003663 -0.000006543 0.000001200 0.000005400 -0.000002348 -0.000001267 -0.000005924 0.000003940 -0.000006293 -0.000006417 -0.000003285 0.000007779 0.000003811 0.000003264 0.000005655 -0.000001879 -0.000006273 -0.000003381 -0.000008255 0.000001324 -0.000004070 0.000008235 -0.000000765 -0.000001174 0.000007485 0.000002100 0.000000084 -0.000003015 0.000009316 -0.000001116 0.000008523 -0.000002850 -0.000001862 0.000005395 -0.000001708 0.000005156 0.000008967 -0.000001100 0.000007438 0.000002589 228.1586999999999 AuxInfo=1/0/N:18,9,10,13,14,15,16,8,11,4,5,17,6,7,12,1,2,3/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.3,15.3,17.1/rA:34OO1OCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s6;s1s2s7;s11;s11;s13;s14;s3s15s16;s3;s4;s5;s6;s7;s8;s8;s9;s10;s13;s14;s1;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000296949 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,9,10,13,14,15,16,8,11,4,5,17,6,7,12,1,2,3/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.3,15.3,17.1/rA:34OO1OCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s6;s1s2s7;s11;s11;s13;s14;s3s15s16;s3;s4;s5;s6;s7;s8;s8;s9;s10;s13;s14;s1;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10699.inp" -scrdir="/scratch/" chk=000296949-Freq.chk nprocshared=4 mem=7GB #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 000296949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 12 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 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000373 0.000078 0.090933 0.029587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.775970e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1283.0188690683 212 496 212 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,9,10,13,14,15,16,8,11,4,5,17,6,7,12,1,2,3/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.3,15.3,17.1/rA:34OO1OCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s6;s1s2s7;s11;s11;s13;s14;s3s15s16;s3;s4;s5;s6;s7;s8;s8;s9;s10;s13;s14;s1;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319105 0.000000 7.819833 8.094942 0.000000 4.816950 3.928815 6.650114 0.000000 3.411370 3.244287 7.799986 2.273335 0.000000 3.714372 3.035313 5.785677 1.588366 2.484790 0.000000 2.411709 2.480411 6.650407 2.468771 1.605416 1.579193 0.000000 4.388054 3.316875 8.029510 1.559137 1.557158 2.403783 2.436227 0.000000 5.224481 4.949860 6.638855 1.533821 2.332991 2.520618 2.873367 2.383074 0.000000 4.512308 4.642856 7.353626 2.336662 1.531287 2.924635 2.480456 2.382479 1.364821 0.000000 4.422197 4.193946 4.260973 2.650656 3.726878 1.526373 2.617584 3.837409 3.106033 3.712258 0.000000 1.407641 1.253672 7.464898 3.611498 2.565072 2.575138 1.510220 3.174328 4.304953 3.828670 3.602067 0.000000 5.834156 5.449614 3.688386 3.044995 4.670540 2.573206 3.871686 4.523000 3.329883 4.316412 1.421829 4.958367 0.000000 4.119578 4.433695 3.764849 3.936495 4.466666 2.561403 3.052949 4.900595 4.241477 4.547673 1.416444 3.707563 2.425250 0.000000 6.754900 6.593675 2.386009 4.440032 5.947357 3.870748 5.033510 5.916841 4.541287 5.480988 2.468655 6.053047 1.406582 2.810849 0.000000 5.336841 5.782381 2.500974 5.106686 5.795277 3.871817 4.437430 6.221148 5.259929 5.674040 2.475150 5.077686 2.820353 1.413816 2.448813 0.000000 6.549985 6.739410 1.405516 5.309045 6.429109 4.383912 5.267078 6.649928 5.382792 6.073664 2.858815 6.107345 2.444553 2.442847 1.416441 1.415766 0.000000 8.068146 8.618949 1.463854 7.711143 8.582931 6.658512 7.302055 8.979351 7.691349 8.228905 5.163126 7.944591 4.895250 4.304610 3.724835 2.891885 2.452002 0.000000 5.748180 4.573088 6.694094 1.100314 3.326791 2.266173 3.466630 2.275835 2.251558 3.315188 3.036248 4.467698 3.008543 4.427494 4.361103 5.454444 5.425941 7.874104 0.000000 3.281100 3.382830 8.728811 3.333529 1.100198 3.469111 2.282586 2.290087 3.317750 2.250803 4.709467 2.737851 5.734110 5.278911 6.980584 6.616140 7.366230 9.416942 4.345920 0.000000 3.814288 2.525026 6.192021 2.179880 3.108729 1.109392 2.184053 2.673408 3.461058 3.864427 2.152179 2.532936 3.105732 3.001392 4.341283 4.275234 4.818723 7.026610 2.520029 3.956938 0.000000 2.415326 3.312428 6.233692 3.183484 2.227428 2.242521 1.100548 3.368885 3.139223 2.600157 2.683195 2.134510 3.937122 2.738617 4.891713 3.989877 4.917173 6.759534 4.193126 2.749881 3.019519 0.000000 5.322635 4.265088 8.854127 2.229289 2.222820 3.423827 3.449718 1.102411 2.689022 2.685488 4.771066 4.181324 5.269267 5.905654 6.656287 7.183146 7.505124 9.873062 2.675939 2.693982 3.704535 4.289509 0.000000 4.209966 2.621728 8.370301 2.240768 2.238230 2.622021 2.682482 1.103635 3.390613 3.389447 4.134618 2.890690 4.930551 5.096843 6.316705 6.456857 6.977591 9.264206 2.717063 2.725378 2.425442 3.757373 1.812018 0.000000 6.151102 5.957853 6.321931 2.341060 3.401636 3.273984 3.815757 3.406628 1.092774 2.204563 3.430331 5.288102 3.230025 4.558965 4.237500 5.335928 5.198932 7.463152 2.688830 4.347628 4.224430 3.905956 3.573738 4.395958 0.000000 4.906085 5.441328 7.722566 3.406862 2.333417 3.875879 3.219733 3.404892 2.210080 1.092940 4.458605 4.500151 5.028896 5.101622 6.041957 6.109932 6.525959 8.514532 4.348977 2.676402 4.860514 3.017765 3.570576 4.391524 2.694836 0.000000 6.381836 5.723511 4.542204 2.675304 4.663528 2.788469 4.199089 4.225490 3.010709 4.223167 2.184563 5.350219 1.095207 3.425228 2.156533 3.915378 3.427768 5.847369 2.321770 5.762513 3.270951 4.449592 4.796841 4.696228 2.793478 5.010071 0.000000 3.186933 3.843077 4.654825 4.278296 4.290419 2.768972 2.734240 4.921681 4.628878 4.637337 2.179232 3.034249 3.426481 1.096761 3.907451 2.161604 3.427256 4.947314 4.928333 4.921498 3.091431 2.338481 5.978343 5.003479 5.132782 5.139933 4.344004 0.000000 0.996402 2.380532 8.521234 5.567087 4.186718 4.459145 3.273706 5.010147 6.109871 5.408812 5.205098 1.969277 6.621416 4.852236 7.529186 6.023670 7.277753 8.694659 6.436116 3.937726 4.353363 3.398425 5.917611 4.645317 7.067971 5.824247 7.164945 3.869621 0.000000 7.818621 7.559804 2.562950 5.077937 6.768231 4.757961 5.995797 6.614988 5.105926 6.173365 3.465472 7.066051 2.186666 3.905157 1.094443 3.431746 2.165203 4.023319 4.820117 7.829454 5.202018 5.888111 7.244750 7.056536 4.611667 6.708408 2.500858 5.001649 8.598781 0.000000 5.508507 6.237159 2.795063 6.062248 6.497446 4.731849 5.060524 7.060896 6.186342 6.447959 3.455179 5.503451 3.914343 2.171224 3.449499 1.094198 2.192751 2.592875 6.477834 7.212021 5.075568 4.493868 8.056448 7.244455 6.300155 6.791186 5.009448 2.470865 6.110043 4.345358 0.000000 7.814375 8.290745 2.134092 7.841432 8.672082 6.642767 7.274009 9.028953 8.011675 8.511808 5.216360 7.718296 5.126289 4.232004 4.094606 2.879946 2.777307 1.107787 8.002784 9.474261 6.853908 6.802328 9.986138 9.184276 7.915211 8.879647 6.119086 4.740184 8.336976 4.521019 2.388313 0.000000 7.714706 8.549483 2.133717 7.731806 8.339319 6.659785 7.082960 8.919886 7.555111 7.935519 5.212892 7.747461 5.124884 4.228938 4.094161 2.877137 2.775936 1.107778 8.037232 9.098348 7.144402 6.398789 9.811284 9.267184 7.348728 8.096051 6.119811 4.738982 8.372697 4.521718 2.385274 1.809221 0.000000 9.166762 9.692504 2.048273 8.630786 9.595639 7.657289 8.356527 9.953772 8.568065 9.165281 6.143640 9.032449 5.719552 5.371078 4.434101 3.964722 3.329668 1.099977 8.724279 10.450424 8.023716 7.814753 10.814176 10.261727 8.245999 9.423693 6.590446 6.044106 9.792592 4.492155 3.686772 1.804479 1.804621 0.000000 C15H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,9,10,13,14,15,16,8,11,4,5,17,6,7,12,1,2,3/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.3,15.3,17.1/rA:34OO1OCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s6;s1s2s7;s11;s11;s13;s14;s3s15s16;s3;s4;s5;s6;s7;s8;s8;s9;s10;s13;s14;s1;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7637597 0.2419544 0.2042769 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= 9870 NPrTT= 50512 LenC2= 8907 LenP2D= 29438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.61D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 209 209 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -805.477042335586 -805.474862131406 0.002180204180 -805.669878386553 -0.195016255147 -804.934663887098 0.735214499455 -805.715014815550 -0.780350928452 -805.786347159584 -0.071332344034 -805.788319083451 -0.001971923868 -805.788430713036 -0.000111629585 -805.788452925568 -0.000022212532 -805.788456654223 -0.000003728655 -805.788606349279 -0.000149695056 -805.788606386844 -0.000000037564 -805.788606537281 -0.000000150438 -805.788606689158 -0.000000151877 -805.788606712938 -0.000000023779 -805.788606713853 -0.000000000915 -805.788606713884 -0.000000000031 -805.788606713855 0.000000000029 -805.788606714 18 8.018294592930e+02 -4.445365163943e+03 1.554728228868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736105. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 3.23D+02 8.19D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 1.08D+02 3.11D+00. 102 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 5.47D-01 5.84D-02. 102 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 2.97D-04 2.25D-03. 73 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 3.60D-08 1.84D-05. 6 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 2.24D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 1.05D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.668 1.407 163.725 -5.153 9.457 117.685 341.111 21.676 312.118 -12.887 40.302 231.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2507S 2018-04-22T02:13:49.000+02:00 -18.81242 -18.78972 -18.76767 -10.03632 -9.96060 -9.94976 -9.92332 -9.92052 -9.91547 -9.91097 -9.90816 -9.90477 -9.90356 -9.90270 -9.90059 -9.90010 -9.90007 -9.89412 -1.01656 -0.96487 -0.93594 -0.81354 -0.77322 -0.70920 -0.68871 -0.67729 -0.65640 -0.64005 -0.62037 -0.58708 -0.55202 -0.53605 -0.50862 -0.50741 -0.48007 -0.47050 -0.46449 -0.44820 -0.43211 -0.42133 -0.41216 -0.41072 -0.40639 -0.39235 -0.37691 -0.37413 -0.36844 -0.36068 -0.34667 -0.34067 -0.33113 -0.32099 -0.31630 -0.30822 -0.30530 -0.30006 -0.29204 -0.28292 -0.27730 -0.27593 -0.26405 -0.23438 -0.22514 -0.21195 -0.18668 -0.05806 -0.03944 -0.02420 -0.01963 0.03567 0.04550 0.08324 0.08883 0.09082 0.10046 0.10792 0.11143 0.11532 0.11883 0.12936 0.13258 0.13911 0.14730 0.15343 0.15691 0.16893 0.16965 0.17089 0.18214 0.18484 0.18779 0.19481 0.20000 0.20621 0.21392 0.21902 0.23189 0.23569 0.24350 0.24713 0.25827 0.27641 0.28758 0.28953 0.29151 0.29418 0.30233 0.30744 0.31885 0.32749 0.33327 0.33729 0.34574 0.35089 0.35746 0.36621 0.37089 0.39144 0.39470 0.39836 0.40505 0.40978 0.41873 0.42054 0.42949 0.43023 0.43743 0.44670 0.45783 0.46122 0.46431 0.47698 0.48447 0.49725 0.50564 0.50912 0.52858 0.53102 0.54854 0.56172 0.59003 0.60024 0.61783 0.62783 0.63405 0.64571 0.65555 0.66986 0.68232 0.70102 0.71528 0.74574 0.75326 0.76469 0.78667 0.79371 0.80853 0.82922 0.84970 0.85224 0.86428 0.87153 0.91770 0.92738 0.94688 0.97317 0.98719 1.00095 1.02937 1.03777 1.04403 1.04812 1.07088 1.08241 1.08979 1.11420 1.11896 1.13153 1.17421 1.18936 1.20987 1.21633 1.24496 1.26199 1.30702 1.31811 1.33979 1.39279 1.43882 1.49579 1.56527 1.61172 1.74228 1.79140 22.31698 22.39971 22.48625 22.51307 22.55316 22.58196 22.59039 22.61130 22.63627 22.66346 22.66874 22.70456 22.72745 22.73255 22.79524 41.45729 41.54869 41.56113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O C 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 H H H -0.417201 -0.239198 -0.267003 -0.256759 -0.250235 -0.283532 -0.242986 -0.554883 -0.184623 -0.238439 0.459020 0.144783 -0.399977 -0.394903 -0.377909 -0.379757 0.321514 -0.537624 0.252054 0.256241 0.281879 0.295494 0.256029 0.252539 0.241618 0.242210 0.239401 0.237736 0.373699 0.248042 0.238472 0.220123 0.219901 0.244273 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 C C C C C C C C C C C C C C C -0.043502 -0.239198 -0.267003 -0.004706 0.006006 -0.001654 0.052508 -0.046315 0.056995 0.003771 0.459020 0.144783 -0.160576 -0.157167 -0.129867 -0.141285 0.321514 0.146673 0.00000 -3.06330362e-01 4.66852921e-01 6.30546140e-01 2.10668480e+02 1.40668140e+00 1.63724823e+02 -5.15299366e+00 9.45687521e+00 1.17684724e+02 -4.5500 -3.5068 0.0006 0.0006 0.0008 4.2842 23.0142 35.4122 50.6710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9407 35.3857 50.6349 73.3259 106.1802 131.2556 154.5621 164.3771 222.2881 230.1660 267.9655 314.4043 323.7279 325.0755 401.7926 413.9742 456.8905 465.5615 498.2362 525.4172 559.3463 590.4541 604.6823 632.5317 650.1692 702.2090 718.6669 723.2197 758.1014 774.6153 795.7855 810.2347 822.0763 848.4113 868.0374 891.8357 913.0688 920.1525 931.3660 937.8653 950.2849 961.9245 970.3967 987.7351 992.8750 998.6197 1005.1899 1031.8926 1062.8486 1093.1004 1107.3312 1112.2583 1117.7276 1147.5095 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