Gaussian 09 GINC-KIMIK2028 CBGUSER 000239293 EM64L-G09RevD.01 5-Feb-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 192.08199999999994 0 1 AuxInfo=1/0/N:14,11,13,12,10,9,8,7,6,5,4,3,1,2/rA:28OOOOOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s5s8;s4s9;s2s3;s1s4;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5536.inp" -scrdir="/scratch/" chk=000239293.chk nprocshared=4 mem=7GB #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 000239293 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 7 13 8 12 9 12 11 13 10 27 14 28 8 9 15 10 16 11 17 14 18 19 20 21 22 23 24 25 26 1.4464 1.4326 1.4423 1.4246 1.4438 1.4241 1.4377 1.4181 1.436 0.9921 1.429 0.9866 1.5481 1.5457 1.1178 1.5506 1.1134 1.5378 1.1168 1.537 1.1161 1.1035 1.1135 1.1056 1.1003 1.1003 1.1052 1.108 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 11 10 14 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 5 5 5 8 8 14 4 4 4 9 9 19 2 2 2 3 3 21 1 1 1 4 4 23 6 6 6 10 10 25 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 12 12 13 27 28 8 9 15 9 15 15 7 10 16 10 16 16 7 11 17 11 17 17 8 14 18 14 18 18 9 19 20 19 20 20 3 21 22 21 22 22 4 23 24 23 24 24 10 25 26 25 26 26 114.2216 114.5913 114.2922 114.2128 109.268 109.2153 105.4853 113.1297 106.1804 112.7339 109.4531 109.5707 113.2133 102.1399 107.9005 112.3246 108.9392 112.1653 113.2444 103.2589 106.8524 113.4277 109.2975 110.463 108.7583 104.5882 109.8669 111.9388 109.8364 111.6904 113.7832 108.7116 101.4448 111.5208 110.258 110.6955 109.756 104.3103 111.0447 104.3755 111.2101 115.7021 109.5566 110.5524 104.1006 111.7692 104.5799 115.8116 109.76 103.7974 109.1646 111.3566 111.7085 110.745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 7 12 12 12 8 8 8 12 12 12 9 9 9 13 13 13 11 11 11 27 27 27 28 28 28 1 1 1 9 9 9 15 15 15 1 1 1 8 8 8 15 15 15 2 2 2 7 7 7 16 16 16 3 3 3 7 7 7 17 17 17 5 5 5 8 8 8 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 13 13 13 8 8 8 12 12 12 9 9 9 12 12 12 11 11 11 13 13 13 10 10 10 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 9 15 4 23 24 7 10 16 3 21 22 7 11 17 2 21 22 9 19 20 1 23 24 8 14 18 10 25 26 2 10 16 2 10 16 2 10 16 3 11 17 3 11 17 3 11 17 5 14 18 5 14 18 5 14 18 4 19 20 4 19 20 4 19 20 6 25 26 6 25 26 6 25 26 -171.7527 -48.0833 72.1294 61.6861 -61.9222 173.0735 48.9466 169.9456 -71.6936 -60.9692 -172.3071 62.403 -49.5858 -172.6635 70.8063 61.195 172.4901 -62.0801 48.8132 -76.113 167.1906 -61.8422 61.0477 -172.9142 79.0969 -161.1602 -41.1527 -57.0543 -176.1764 65.6931 88.439 -26.6151 -151.5117 -35.4806 -150.5347 84.5687 -157.7002 87.2458 -37.6508 -83.758 33.5101 157.2495 35.83 153.0981 -83.1625 157.9833 -84.7486 38.9908 -168.4741 76.4665 -48.2056 -46.8618 -161.9212 73.4067 76.2412 -38.8182 -163.4903 89.1254 -147.4644 -24.0651 -33.8306 89.5796 -147.021 -156.9313 -33.5211 89.8783 70.2215 -175.4125 -51.0081 -172.1937 -57.8277 66.5767 -48.5578 65.8082 -169.7873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5940 LenP2D= 20257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.62D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00449 0.00566 0.00946 0.01331 0.01371 0.01872 0.02002 0.02217 0.03303 0.03841 0.04297 0.04415 0.04463 0.04546 0.04922 0.05018 0.05288 0.05377 0.05854 0.06124 0.06645 0.07327 0.07678 0.08021 0.08245 0.08676 0.09676 0.09833 0.10981 0.11073 0.11600 0.11731 0.11859 0.12149 0.12193 0.12405 0.13798 0.13883 0.16166 0.16177 0.17150 0.17590 0.18587 0.18924 0.19461 0.20490 0.22305 0.23110 0.26119 0.27427 0.28059 0.29330 0.31718 0.31887 0.32000 0.32210 0.32262 0.32797 0.32993 0.33086 0.33124 0.33253 0.33479 0.33650 0.33915 0.35851 0.37356 0.38289 0.38486 0.39387 0.39836 0.40323 0.40690 0.41302 0.42130 0.49521 0.50527 RFO step: Lambda=-2.61311589D-07. 1 2 3 0.00123077 0.00000165 0.00000000 0.00000119 0.00000016 0.00000016 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 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 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 2.79953 2.77422 2.79113 2.74523 2.78120 2.75052 2.78434 2.72633 2.78946 1.88118 2.75872 1.87878 2.91890 2.93965 2.10370 2.92316 2.10978 2.90119 2.11031 2.89800 2.09170 2.10265 2.07890 2.07429 2.11153 2.11211 2.07453 2.08231 2.10367 1.93135 1.93557 1.92536 1.92303 1.85322 1.84974 1.89336 1.95228 1.88815 1.94105 1.89657 1.89100 1.95410 1.84049 1.89789 1.97440 1.85758 1.93964 1.95910 1.87817 1.89892 1.94563 1.87652 1.90469 1.94930 1.83206 1.92035 1.96840 1.87185 1.92244 1.95746 1.91294 1.84576 1.90636 1.92186 1.91874 1.95939 1.86156 1.91280 1.86067 1.90994 1.95939 1.96241 1.89556 1.85467 1.92078 1.86849 1.96198 1.92902 1.86126 1.93580 1.92641 1.90239 1.90879 -3.05595 -0.90857 1.17285 1.07063 -1.05930 3.10937 0.93700 3.09114 -1.11055 -1.08455 -3.11642 1.04169 -0.94272 -3.08975 1.13190 1.08521 3.11761 -1.04267 0.96992 -1.15059 3.06508 -1.09451 1.02106 -3.12498 1.22735 -2.91736 -0.84937 -0.82299 -2.91730 1.28904 1.34416 -0.73252 -2.86745 -0.80997 -2.88666 1.26160 -2.89000 1.31650 -0.81843 -1.30121 0.80736 2.89423 0.81888 2.92745 -1.26886 2.90223 -1.27238 0.81449 -2.70261 1.52217 -0.59733 -0.56143 -2.61983 1.54386 1.52702 -0.53139 -2.65088 1.31977 -2.83914 -0.73050 -0.83551 1.28877 -2.88577 -2.90561 -0.78133 1.32731 1.00221 3.05694 -1.12956 3.12827 -1.10018 0.99650 -1.06437 0.99037 3.08705 -0.00003 0.00011 -0.00005 0.00000 -0.00004 0.00006 -0.00005 -0.00007 -0.00009 -0.00006 0.00001 -0.00006 0.00001 -0.00004 0.00003 -0.00004 0.00005 0.00005 0.00001 0.00005 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00006 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00005 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00006 -0.00005 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00007 0.00004 0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00006 0.00003 0.00001 0.00001 -0.00005 0.00004 0.00012 -0.00001 0.00004 -0.00001 0.00007 -0.00014 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00005 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00003 -0.00009 -0.00005 0.00015 0.00011 0.00016 -0.00003 -0.00006 -0.00003 0.00001 -0.00007 0.00001 0.00005 -0.00004 0.00005 -0.00001 -0.00006 -0.00006 0.00002 -0.00006 0.00002 0.00005 0.00004 -0.00018 0.00009 0.00007 -0.00008 0.00009 0.00001 -0.00003 -0.00011 0.00007 0.00007 -0.00004 0.00004 -0.00005 0.00012 -0.00007 0.00009 -0.00008 0.00000 -0.00007 -0.00001 0.00015 -0.00008 0.00005 -0.00003 -0.00007 -0.00016 0.00011 0.00007 0.00008 -0.00003 -0.00016 -0.00011 -0.00024 0.00013 0.00029 0.00024 -0.00013 -0.00003 -0.00009 0.00004 -0.00012 -0.00015 -0.00032 -0.00032 -0.00034 0.00016 0.00034 0.00035 0.00005 0.00006 0.00003 -0.00011 -0.00023 -0.00028 0.00205 0.00190 0.00200 -0.00054 -0.00049 -0.00041 0.00006 -0.00005 0.00001 0.00000 -0.00011 -0.00006 0.00009 -0.00002 0.00004 0.00005 0.00004 0.00013 0.00022 0.00022 0.00031 0.00018 0.00017 0.00026 -0.00085 -0.00078 -0.00080 -0.00077 -0.00070 -0.00073 -0.00079 -0.00073 -0.00075 -0.00009 -0.00019 -0.00013 -0.00004 -0.00014 -0.00008 -0.00013 -0.00024 -0.00017 0.00242 0.00222 0.00228 0.00221 0.00201 0.00207 0.00228 0.00208 0.00214 -0.00005 0.00030 -0.00012 0.00000 -0.00012 0.00015 -0.00011 -0.00020 -0.00037 -0.00007 0.00007 -0.00010 -0.00005 -0.00011 0.00008 -0.00010 0.00015 0.00019 0.00003 0.00000 -0.00006 -0.00010 0.00000 -0.00005 0.00008 0.00010 -0.00003 -0.00003 0.00004 -0.00043 -0.00017 -0.00011 0.00001 -0.00016 -0.00007 0.00018 -0.00001 -0.00005 -0.00012 0.00002 -0.00003 -0.00019 0.00026 0.00011 -0.00006 -0.00003 -0.00009 0.00010 -0.00011 -0.00010 0.00019 0.00002 -0.00011 -0.00021 0.00018 0.00030 -0.00019 0.00012 -0.00019 -0.00017 0.00005 0.00025 0.00025 -0.00045 0.00007 -0.00014 0.00018 0.00006 -0.00003 0.00006 -0.00013 0.00000 -0.00011 0.00003 0.00020 0.00007 -0.00019 0.00041 -0.00022 0.00009 -0.00042 0.00007 0.00005 -0.00025 -0.00028 -0.00035 0.00055 0.00037 0.00065 0.00070 0.00069 0.00078 -0.00049 -0.00049 -0.00047 0.00006 -0.00016 0.00009 0.00002 0.00015 0.00000 -0.00017 -0.00042 -0.00067 -0.00047 -0.00048 -0.00055 -0.00119 -0.00142 -0.00139 -0.00124 -0.00083 -0.00081 -0.00046 -0.00062 -0.00045 -0.00050 -0.00066 -0.00049 -0.00040 -0.00056 -0.00039 0.00005 0.00010 0.00009 0.00019 0.00025 0.00024 0.00013 0.00019 0.00017 0.00131 0.00136 0.00162 0.00122 0.00127 0.00153 0.00108 0.00112 0.00139 0.00046 0.00059 0.00056 0.00029 0.00042 0.00039 0.00022 0.00035 0.00032 0.00111 0.00083 0.00068 0.00085 0.00058 0.00042 0.00075 0.00047 0.00032 -0.00009 0.00026 -0.00017 0.00003 -0.00010 0.00016 -0.00016 -0.00016 -0.00024 -0.00007 0.00011 -0.00010 0.00001 -0.00025 0.00009 -0.00011 0.00016 0.00020 0.00002 0.00001 -0.00006 -0.00014 0.00005 -0.00001 0.00006 0.00010 0.00000 -0.00006 0.00006 -0.00045 -0.00013 -0.00021 -0.00003 0.00000 0.00004 0.00035 -0.00003 -0.00010 -0.00015 0.00004 -0.00010 -0.00018 0.00031 0.00007 -0.00001 -0.00004 -0.00016 0.00004 -0.00009 -0.00016 0.00020 0.00007 -0.00007 -0.00039 0.00026 0.00037 -0.00027 0.00021 -0.00017 -0.00021 -0.00006 0.00032 0.00033 -0.00049 0.00011 -0.00019 0.00030 -0.00002 0.00006 -0.00003 -0.00013 -0.00007 -0.00012 0.00017 0.00012 0.00012 -0.00022 0.00035 -0.00038 0.00020 -0.00036 0.00016 0.00001 -0.00041 -0.00038 -0.00059 0.00068 0.00066 0.00089 0.00057 0.00067 0.00069 -0.00045 -0.00060 -0.00062 -0.00026 -0.00048 -0.00026 0.00019 0.00049 0.00035 -0.00012 -0.00036 -0.00064 -0.00059 -0.00071 -0.00083 0.00087 0.00048 0.00061 -0.00178 -0.00132 -0.00122 -0.00040 -0.00067 -0.00044 -0.00050 -0.00077 -0.00054 -0.00031 -0.00058 -0.00035 0.00010 0.00015 0.00023 0.00041 0.00047 0.00054 0.00030 0.00036 0.00043 0.00046 0.00058 0.00082 0.00045 0.00057 0.00081 0.00028 0.00040 0.00064 0.00038 0.00039 0.00043 0.00026 0.00027 0.00031 0.00009 0.00011 0.00014 0.00353 0.00306 0.00295 0.00306 0.00259 0.00249 0.00303 0.00256 0.00245 2.79943 2.77448 2.79096 2.74526 2.78109 2.75068 2.78419 2.72617 2.78922 1.88111 2.75884 1.87867 2.91891 2.93940 2.10379 2.92305 2.10994 2.90139 2.11033 2.89801 2.09164 2.10252 2.07895 2.07428 2.11159 2.11221 2.07453 2.08225 2.10373 1.93090 1.93544 1.92515 1.92299 1.85321 1.84978 1.89371 1.95225 1.88805 1.94090 1.89660 1.89090 1.95392 1.84080 1.89796 1.97440 1.85754 1.93949 1.95914 1.87808 1.89875 1.94583 1.87658 1.90462 1.94891 1.83232 1.92072 1.96813 1.87206 1.92227 1.95726 1.91289 1.84608 1.90669 1.92136 1.91885 1.95920 1.86187 1.91278 1.86073 1.90991 1.95926 1.96234 1.89544 1.85485 1.92090 1.86861 1.96176 1.92937 1.86088 1.93600 1.92605 1.90255 1.90880 -3.05636 -0.90896 1.17226 1.07131 -1.05864 3.11026 0.93757 3.09180 -1.10986 -1.08500 -3.11702 1.04107 -0.94298 -3.09023 1.13164 1.08539 3.11810 -1.04232 0.96980 -1.15095 3.06444 -1.09509 1.02036 -3.12581 1.22822 -2.91688 -0.84876 -0.82477 -2.91862 1.28782 1.34376 -0.73320 -2.86789 -0.81047 -2.88743 1.26106 -2.89031 1.31592 -0.81878 -1.30112 0.80751 2.89446 0.81929 2.92792 -1.26832 2.90254 -1.27202 0.81493 -2.70215 1.52275 -0.59651 -0.56098 -2.61926 1.54467 1.52730 -0.53099 -2.65024 1.32014 -2.83875 -0.73007 -0.83525 1.28905 -2.88547 -2.90552 -0.78122 1.32745 1.00573 3.06000 -1.12661 3.13133 -1.09760 0.99899 -1.06134 0.99292 3.08950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000026 0.006512 0.001231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.305825e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 7 13 8 12 9 12 11 13 10 27 14 28 8 9 15 10 16 11 17 14 18 19 20 21 22 23 24 25 26 1.4814 1.4681 1.477 1.4527 1.4717 1.4555 1.4734 1.4427 1.4761 0.9955 1.4599 0.9942 1.5446 1.5556 1.1132 1.5469 1.1164 1.5352 1.1167 1.5336 1.1069 1.1127 1.1001 1.0977 1.1174 1.1177 1.0978 1.1019 1.1132 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 9 11 10 14 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 5 5 5 8 8 14 4 4 4 9 9 19 2 2 2 3 3 21 1 1 1 4 4 23 6 6 6 10 10 25 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 12 12 13 27 28 8 9 15 9 15 15 7 10 16 10 16 16 7 11 17 11 17 17 8 14 18 14 18 18 9 19 20 19 20 20 3 21 22 21 22 22 4 23 24 23 24 24 10 25 26 25 26 26 110.6583 110.9003 110.315 110.1814 106.1816 105.9824 108.4817 111.8573 108.1833 111.2142 108.6653 108.3464 111.9618 105.4521 108.741 113.125 106.4317 111.1334 112.2479 107.6114 108.7999 111.4763 107.5165 109.1307 111.6867 104.9695 110.028 112.781 107.2492 110.1478 112.1543 109.6036 105.754 109.2264 110.1144 109.9357 112.2649 106.6597 109.5952 106.6085 109.4314 112.2646 112.4375 108.6077 106.265 110.0524 107.0568 112.4133 110.525 106.6424 110.9131 110.3752 108.9991 109.3654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 13 13 13 7 7 7 12 12 12 8 8 8 12 12 12 9 9 9 13 13 13 11 11 11 27 27 27 28 28 28 1 1 1 9 9 9 15 15 15 1 1 1 8 8 8 15 15 15 2 2 2 7 7 7 16 16 16 3 3 3 7 7 7 17 17 17 5 5 5 8 8 8 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 13 13 13 8 8 8 12 12 12 9 9 9 12 12 12 11 11 11 13 13 13 10 10 10 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 8 9 15 4 23 24 7 10 16 3 21 22 7 11 17 2 21 22 9 19 20 1 23 24 8 14 18 10 25 26 2 10 16 2 10 16 2 10 16 3 11 17 3 11 17 3 11 17 5 14 18 5 14 18 5 14 18 4 19 20 4 19 20 4 19 20 6 25 26 6 25 26 6 25 -175.0929 -52.0574 67.1992 61.3426 -60.6936 178.1538 53.6861 177.1091 -63.6299 -62.1403 -178.5578 59.6846 -54.0136 -177.0294 64.8531 62.1777 178.6259 -59.7406 55.5723 -65.9239 175.6162 -62.7106 58.5026 -179.048 70.3221 -167.1523 -48.6654 -47.1538 -167.1491 73.8567 77.015 -41.9704 -164.2926 -46.4079 -165.3934 72.2844 -165.5849 75.4297 -46.8925 -74.5541 46.2582 165.8274 46.9182 167.7305 -72.7003 166.2856 -72.9021 46.6671 -154.8483 87.2138 -34.2244 -32.1674 -150.1053 88.4566 87.4917 -30.4463 -151.8844 75.617 -162.6708 -41.8546 -47.871 73.8412 -165.3425 -166.4792 -44.767 76.0492 57.4222 175.1498 -64.7191 179.2365 -63.0359 57.0952 -60.9838 56.7438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 192.08199999999994 AuxInfo=1/0/N:14,11,13,12,10,9,8,7,6,5,4,3,1,2/rA:28OOOOOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s5s8;s4s9;s2s3;s1s4;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140556 0.000000 3.216670 2.330056 0.000000 2.328767 4.434843 3.105655 0.000000 2.632881 3.599535 4.981369 4.950215 0.000000 4.866505 4.157713 6.317590 7.087777 2.854444 0.000000 1.446365 2.497414 2.496977 2.847219 2.828228 4.993716 0.000000 2.384158 1.442325 2.844533 4.155529 2.428653 3.803547 1.548094 0.000000 2.497476 2.842030 1.443757 2.492938 4.360308 6.284191 1.545662 2.575867 0.000000 2.606173 2.329212 4.114521 4.805632 1.435975 2.426808 2.573813 1.550577 3.889377 0.000000 2.838528 4.134603 2.338282 1.437666 5.235639 7.368670 2.577567 3.900603 1.537768 4.964403 0.000000 3.759947 1.424590 1.424138 4.335197 4.787834 5.569139 2.877374 2.412442 2.409218 3.663120 3.668062 0.000000 1.432566 4.363681 3.740255 1.418060 3.845116 6.213136 2.417514 3.712187 2.867460 4.026713 2.397922 4.675388 0.000000 4.140141 2.995968 5.176809 6.308885 2.352894 1.428992 3.914678 2.558789 5.123176 1.536979 6.355653 4.354713 5.561025 0.000000 2.059727 3.412865 3.414536 3.386906 2.831313 5.335533 1.117791 2.190582 2.189978 3.052834 3.039178 3.770536 2.738660 4.264108 0.000000 3.301823 2.075349 3.388236 4.971345 2.856866 4.087400 2.180608 1.113377 3.023417 2.224085 4.478094 2.755040 4.539805 2.698408 2.380870 0.000000 3.410397 3.368978 2.065570 3.412984 4.881601 6.814999 2.185694 3.017703 1.116806 4.480905 2.193808 2.730129 3.757453 5.537899 2.394755 3.059414 0.000000 2.506456 2.470193 4.103415 4.537919 2.096875 2.637302 2.937906 2.196440 4.088505 1.116061 4.943367 3.787387 3.832476 2.208136 3.646723 3.124179 4.888853 0.000000 3.442113 4.990995 3.260454 2.074218 5.674036 8.043916 3.095579 4.540660 2.197117 5.623401 1.103466 4.516630 2.783603 7.005320 3.172590 4.949786 2.408436 5.734078 0.000000 3.699089 4.489932 2.338327 1.985464 6.140362 8.038468 3.468286 4.585225 2.188696 5.687398 1.113504 3.760505 3.261119 7.024111 4.065758 5.180233 2.744973 5.549613 1.823728 0.000000 4.496629 2.007579 2.008062 4.876984 5.565620 5.951795 3.842310 3.306589 3.305904 4.310783 4.328285 1.105587 5.357174 4.869341 4.810630 3.722847 3.700244 4.220579 5.267662 4.178765 0.000000 4.392610 2.089469 2.091094 5.004307 5.136385 5.951447 3.228997 2.717130 2.712495 4.117246 4.101841 1.100305 5.303810 4.613700 3.868268 2.601525 2.570167 4.492699 4.754668 4.250310 1.867659 0.000000 2.090349 5.018182 4.359703 2.092560 4.032812 6.679790 2.709408 4.130256 3.201619 4.503418 2.702223 5.290694 1.100277 5.988151 2.568924 4.758146 3.834232 4.530051 2.645132 3.703789 6.098122 5.742908 0.000000 2.011245 4.918369 4.487955 2.005331 4.143721 6.292263 3.311169 4.378806 3.839737 4.362102 3.297275 5.368279 1.105181 5.872212 3.699061 5.310294 4.803028 3.929271 3.741045 3.973002 5.912294 6.119407 1.868412 0.000000 4.658690 2.708441 5.031071 6.627340 3.339916 2.006233 4.314162 2.811125 5.269549 2.197818 6.572953 3.985960 6.085921 1.108027 4.834198 2.921096 5.662159 2.607635 7.317289 7.094846 4.305009 4.241494 6.622654 6.415315 0.000000 4.625410 3.584320 5.640173 6.812500 2.552169 2.073501 4.176824 2.885153 5.410060 2.199846 6.717855 4.800185 6.010179 1.104880 4.264189 2.607053 5.628034 3.128158 7.232360 7.464450 5.448044 4.821753 6.258925 6.440115 1.820921 0.000000 2.022897 3.891689 4.877457 4.265776 0.992065 3.608356 2.648698 2.762075 4.147461 1.996598 4.751761 4.960784 3.037500 3.217240 2.666638 3.391445 4.794887 2.255949 5.159915 5.684647 5.730405 5.422298 3.224099 3.238776 4.119559 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5.110438 1.476120 2.460256 2.579805 1.546872 3.935832 0.000000 2.887889 4.253689 2.426987 1.473412 5.210901 7.526653 2.554520 3.911395 1.535242 5.089947 0.000000 3.673359 1.452712 1.455512 4.330770 4.855153 5.821136 2.865512 2.413049 2.402493 3.728531 3.735637 0.000000 1.468053 4.364218 3.647872 1.442710 3.942173 6.484179 2.425779 3.773344 2.860285 4.240877 2.391456 4.606437 0.000000 4.331067 3.201930 5.358462 6.582769 2.387504 1.459854 3.879073 2.565482 5.109914 1.533555 6.405922 4.500254 5.744949 0.000000 2.112639 3.435954 3.440363 3.358760 2.701058 5.103856 1.113229 2.173875 2.179292 2.945046 2.891586 3.791023 2.717862 4.069588 0.000000 3.383310 2.118399 3.327388 4.954276 3.010843 4.060116 2.146604 1.116449 2.859574 2.210109 4.299900 2.688134 4.556707 2.648165 2.372603 0.000000 3.439972 3.329998 2.114811 3.436741 4.768208 6.620942 2.170869 2.881170 1.116729 4.352479 2.174347 2.686207 3.789971 5.286233 2.394423 2.733275 0.000000 2.813166 2.408760 4.322186 5.096043 2.126797 2.731200 3.035349 2.152542 4.274345 1.106882 5.322452 3.812764 4.249335 2.178610 3.646318 3.054715 4.894772 0.000000 3.357779 4.982464 3.375414 2.123460 5.341673 7.812378 2.908524 4.353975 2.172570 5.466180 1.112677 4.550317 2.696433 6.720481 2.807470 4.573826 2.405226 5.860948 0.000000 3.836896 4.765685 2.537796 2.064306 6.230590 8.420923 3.495968 4.689430 2.174590 5.968333 1.100108 3.949038 3.311479 7.242445 3.917000 5.023353 2.617452 6.134029 1.811910 0.000000 4.442698 2.056587 2.058329 4.941271 5.697395 6.381484 3.860546 3.342860 3.333701 4.462123 4.483639 1.097669 5.335887 5.140826 4.844520 3.672782 3.668438 4.333166 5.403400 4.509054 0.000000 4.327682 2.108948 2.109298 4.952788 5.154039 6.014517 3.200046 2.662459 2.648910 4.075858 4.068500 1.117374 5.230627 4.593529 3.881189 2.450177 2.444204 4.414148 4.692277 4.256986 1.839241 0.000000 2.109863 4.982630 4.301008 2.106278 3.943893 6.663997 2.667601 4.105794 3.191063 4.538980 2.635610 5.227487 1.117683 5.949998 2.478739 4.697667 3.875402 4.771813 2.455501 3.642611 6.080738 5.666945 0.000000 2.064727 4.977911 4.417727 2.053212 4.354575 6.791699 3.351700 4.517254 3.856111 4.719318 3.329133 5.338783 1.097794 6.240473 3.692069 5.413832 4.844041 4.512916 3.679354 4.105562 5.940080 6.086204 1.841203 0.000000 4.852391 2.975153 5.314534 6.977111 3.364395 2.065623 4.340453 2.845376 5.347579 2.177771 6.745051 4.223549 6.306342 1.101910 4.721743 2.882722 5.501764 2.500499 7.184813 7.463444 4.677554 4.302972 6.643704 6.803356 0.000000 4.710598 3.679411 5.593399 6.834602 2.654303 2.128522 3.981049 2.781299 5.148135 2.168546 6.461483 4.768544 6.028098 1.113215 3.917888 2.434154 5.103898 3.091567 6.622516 7.311193 5.533526 4.616100 6.056401 6.657293 1.807472 0.000000 2.073649 3.814609 4.824588 4.370266 0.995480 3.598459 2.565249 2.731480 4.089636 1.997230 4.701592 4.877299 3.104490 3.239108 2.547338 3.456489 4.682180 2.286986 4.859695 5.738520 5.697303 5.324911 3.162299 3.406238 4.107999 3.594685 0.000000 4.840136 4.787427 6.764603 7.244266 2.255743 0.994207 4.846708 3.968728 6.320845 2.503597 7.355714 6.159702 6.098750 1.979616 4.821543 4.250328 6.633236 2.840606 7.546756 8.321370 6.814923 6.387661 6.171159 6.355757 2.862667 2.446054 3.047776 0.000000 1.2267770 0.4528577 0.3585964 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5923 LenP2D= 20137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.92D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -763.399496458797 -763.418404556270 -0.018908097473 -763.588805718702 -0.170401162432 -763.593204330477 -0.004398611775 -763.596105202609 -0.002900872132 -763.596222326980 -0.000117124371 -763.596235479108 -0.000013152128 -763.596166649396 0.000068829712 -763.596167094527 -0.000000445131 -763.596167224994 -0.000000130467 -763.596167376867 -0.000000151873 -763.596167380224 -0.000000003357 -763.596167380458 -0.000000000234 -763.596167380492 -0.000000000034 -763.596167380480 0.000000000012 -763.596167380 15 7.609328864763e+02 -3.876254656249e+03 1.309503548626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29953432e+00 -2.40870410e-01 -1.69374893e+00 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012071713 -0.008032243 0.014025755 -0.012004225 0.009128635 0.014795960 0.016013579 0.008039255 0.013523037 0.011808258 -0.008634681 0.018441572 -0.011104873 -0.026831902 -0.010692021 -0.018575899 -0.009567620 0.015553767 -0.006035241 -0.003294682 -0.013948626 -0.005279730 0.001213660 -0.001612318 0.007707778 0.003679887 -0.006744419 0.001881071 0.008396916 -0.008766155 0.012453774 0.004395078 -0.004045367 -0.000726485 0.003424742 0.018386066 -0.000484058 0.000064365 0.019067070 0.006532903 0.011768256 0.007812004 0.000548114 0.005883527 -0.000454580 -0.001088314 -0.004240879 -0.002199832 -0.000912278 -0.005301335 -0.001601185 -0.001989110 0.008256755 -0.006208299 0.001657060 0.000611623 -0.006363348 -0.004944838 0.001433048 -0.012233804 -0.000586436 0.004980036 -0.009346902 -0.000406064 0.006204918 -0.008207442 0.001349980 -0.006719854 -0.007816138 0.001987296 -0.005937499 -0.008469718 0.004489153 -0.002121098 -0.005324835 0.006750171 0.002216938 -0.006298245 0.001269500 0.004358715 0.000855933 0.001760628 -0.003374559 -0.002127929 0.026831902 0.008646354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -763.616518784236 -763.616547736408 -0.000028952171 -763.616465608712 0.000082127695 -763.616464193914 0.000001414798 -763.616466514656 -0.000002320743 -763.616466517915 -0.000000003258 -763.616466554212 -0.000000036297 -763.616466555018 -0.000000000806 -763.616466555031 -0.000000000013 -763.616466555026 0.000000000005 -763.616466555 10 7.602679965869e+02 -3.847575827527e+03 1.295425633403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -18.798651 -18.790402 -18.787877 -18.787566 -18.767543 -18.745630 -10.009712 -10.003708 -9.985146 -9.985048 -9.977828 -9.970714 -9.958002 -9.939710 -1.004926 -0.986911 -0.947437 -0.933594 -0.930010 -0.909783 -0.760125 -0.705135 -0.661917 -0.644089 -0.623164 -0.584884 -0.545447 -0.523793 -0.492980 -0.484017 -0.470072 -0.463775 -0.462466 -0.454534 -0.429798 -0.428410 -0.421660 -0.396777 -0.384465 -0.382924 -0.373611 -0.359928 -0.351522 -0.322124 -0.310263 -0.305136 -0.298316 -0.289106 -0.268700 -0.249393 -0.244752 -0.239098 -0.234330 -0.225583 -0.208597 0.018616 0.021831 0.036543 0.043694 0.063161 0.070837 0.076510 0.087641 0.088951 0.096348 0.112394 0.115442 0.122863 0.128147 0.137390 0.141852 0.142386 0.154482 0.163719 0.165928 0.173177 0.178344 0.183556 0.195519 0.198035 0.210604 0.224732 0.237377 0.252640 0.260882 0.277402 0.292654 0.297769 0.303814 0.312665 0.321424 0.325824 0.332451 0.336268 0.347675 0.375661 0.378257 0.392163 0.404749 0.417791 0.424200 0.440039 0.449615 0.464534 0.484770 0.504708 0.528809 0.538817 0.614971 0.645982 0.666198 0.724951 0.745042 0.769710 0.781419 0.797737 0.813404 0.833172 0.850712 0.865759 0.882577 0.891092 0.897659 0.909243 0.913294 0.925002 0.948652 0.958044 0.973920 0.980772 0.996774 1.021044 1.034042 1.055565 1.063376 1.078274 1.084837 1.097324 1.127522 1.137746 1.141087 1.157473 1.186802 1.233864 1.284176 1.367506 1.422733 1.515807 1.676833 1.683416 1.727238 1.769301 1.782465 1.840024 22.389900 22.453834 22.493174 22.518366 22.555922 22.605046 22.624313 22.641143 41.495826 41.499068 41.512739 41.522914 41.538963 41.561533 29.117053 29.117148 29.116657 29.116627 29.118248 29.118845 15.959912 15.959665 15.958911 15.957271 15.957607 15.957627 15.958364 15.958362 2.256422 2.405661 2.458799 2.621042 2.708180 2.636226 1.664720 1.750778 1.684959 1.820946 1.754766 1.712883 1.610472 1.515160 1.484846 1.536449 1.336148 1.513722 1.424778 1.378122 1.530941 1.690159 1.462080 1.369207 1.525472 1.615659 1.617790 1.470444 1.596501 2.152138 2.109362 2.186713 2.103293 2.226260 2.143299 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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 O O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.281165 -0.230068 -0.221475 -0.199434 -0.480789 -0.439711 -0.086599 -0.090153 -0.041980 -0.157830 -0.379713 -0.224236 -0.210654 -0.326593 0.235783 0.214452 0.203428 0.260753 0.191000 0.262803 0.244058 0.182985 0.185551 0.243364 0.230862 0.181972 0.376444 0.356945 0.00000 1.27102682e+00 -7.20659491e-02 -1.66411978e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2306 -0.1832 -4.2298 5.3255 -106.1738 -73.3701 -82.2696 -2.1254 -4.3966 -3.3103 -18.9026 13.9010 5.0016 -2.1254 -4.3966 -3.3103 92.7098 2.4158 3.7693 2.7640 3.2896 -30.3078 7.6728 2.4290 9.9798 4.5247 -3204.1323 -835.4670 -237.3578 49.5659 22.6396 -2.8101 -1.0854 18.6688 -1.0841 -571.7844 -483.8169 -182.6461 -0.8110 6.9635 -6.7273 0 -763.6164666 5.676E-9 4.927E-5 -14.0536376,10.3350875,3.7185501,-1.5802191,-3.2687891,-2.4610916 C01[X(C8H14O6)] 1.2710268 -0.0720659 -1.6641198 @ -0.000096182 0.000076152 0.000018280 0.000047124 -0.000079809 -0.000038322 0.000062839 -0.000078619 -0.000008923 -0.000108252 0.000002082 -0.000024080 0.000119286 0.000090103 0.000004924 -0.000027722 0.000011934 0.000046027 0.000037382 0.000007343 0.000063690 -0.000048984 0.000036743 0.000060868 -0.000109015 -0.000005381 0.000060208 0.000012570 -0.000107808 0.000057786 0.000098568 -0.000119385 -0.000031980 -0.000056693 0.000059229 0.000007997 0.000161387 0.000020680 0.000011756 0.000012859 -0.000021973 -0.000059937 0.000006057 -0.000029944 -0.000015186 -0.000012565 0.000014260 -0.000047780 0.000011937 0.000011197 -0.000004549 -0.000014126 0.000031352 -0.000022867 0.000002706 -0.000008668 0.000043167 -0.000017388 0.000029374 -0.000015110 0.000020295 0.000017475 -0.000035390 0.000006619 0.000000555 -0.000025100 -0.000023432 -0.000024888 -0.000012743 -0.000004022 -0.000026543 -0.000010656 -0.000001565 -0.000013180 -0.000001026 -0.000009353 0.000014428 -0.000020692 -0.000059182 0.000020980 -0.000009409 -0.000011149 0.000072310 0.000009048 192.08199999999994 AuxInfo=1/0/N:14,11,13,12,10,9,8,7,6,5,4,3,1,2/rA:28OOOOOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s5s8;s4s9;s2s3;s1s4;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000239293 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.08199999999994 0 1 AuxInfo=1/0/N:14,11,13,12,10,9,8,7,6,5,4,3,1,2/rA:28OOOOOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s5s8;s4s9;s2s3;s1s4;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6105.inp" -scrdir="/scratch/" chk=000239293-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 000239293 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000147 0.000049 0.012857 0.002924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.001471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.2658180714 168 392 168 55 55 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 28 28 28 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 0 192.08199999999994 AuxInfo=1/0/N:14,11,13,12,10,9,8,7,6,5,4,3,1,2/rA:28OOOOOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s5s8;s4s9;s2s3;s1s4;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.094049 0.000000 3.138022 2.414779 0.000000 2.419370 4.541672 3.051404 0.000000 2.774662 3.690892 5.061909 5.101867 0.000000 5.117270 4.435509 6.617313 7.502395 2.773449 0.000000 1.481446 2.504755 2.513869 2.895723 2.808028 4.986309 0.000000 2.455866 1.477003 2.896147 4.267621 2.501859 3.846470 1.544613 0.000000 2.516046 2.883578 1.471746 2.496789 4.356755 6.350717 1.555594 2.558247 0.000000 2.810569 2.406618 4.262420 5.110437 1.476119 2.460255 2.579806 1.546873 3.935832 0.000000 2.887889 4.253689 2.426987 1.473411 5.210901 7.526653 2.554521 3.911395 1.535243 5.089948 0.000000 3.673358 1.452711 1.455511 4.330768 4.855152 5.821136 2.865511 2.413049 2.402493 3.728531 3.735637 0.000000 1.468053 4.364218 3.647872 1.442710 3.942173 6.484178 2.425779 3.773344 2.860284 4.240877 2.391456 4.606436 0.000000 4.331067 3.201930 5.358462 6.582769 2.387504 1.459854 3.879073 2.565483 5.109914 1.533555 6.405923 4.500254 5.744949 0.000000 2.112638 3.435953 3.440362 3.358759 2.701058 5.103855 1.113229 2.173874 2.179291 2.945046 2.891587 3.791022 2.717862 4.069588 0.000000 3.383309 2.118399 3.327387 4.954276 3.010842 4.060116 2.146603 1.116449 2.859574 2.210109 4.299900 2.688133 4.556707 2.648165 2.372602 0.000000 3.439972 3.329998 2.114810 3.436740 4.768208 6.620942 2.170869 2.881170 1.116728 4.352479 2.174347 2.686206 3.789971 5.286233 2.394423 2.733275 0.000000 2.813165 2.408760 4.322185 5.096042 2.126796 2.731200 3.035348 2.152541 4.274344 1.106881 5.322452 3.812764 4.249334 2.178610 3.646316 3.054714 4.894771 0.000000 3.357778 4.982463 3.375414 2.123460 5.341673 7.812377 2.908524 4.353974 2.172570 5.466180 1.112676 4.550316 2.696432 6.720481 2.807470 4.573826 2.405226 5.860947 0.000000 3.836896 4.765684 2.537796 2.064306 6.230590 8.420922 3.495968 4.689430 2.174590 5.968333 1.100109 3.949037 3.311479 7.242445 3.917000 5.023353 2.617452 6.134029 1.811910 0.000000 4.442698 2.056587 2.058330 4.941271 5.697395 6.381483 3.860546 3.342859 3.333702 4.462124 4.483640 1.097670 5.335887 5.140826 4.844520 3.672782 3.668438 4.333166 5.403400 4.509054 0.000000 4.327682 2.108947 2.109298 4.952787 5.154039 6.014516 3.200045 2.662459 2.648910 4.075858 4.068500 1.117373 5.230627 4.593528 3.881188 2.450177 2.444204 4.414147 4.692277 4.256986 1.839242 0.000000 2.109863 4.982630 4.301008 2.106278 3.943893 6.663997 2.667602 4.105794 3.191063 4.538980 2.635610 5.227487 1.117683 5.949998 2.478740 4.697667 3.875402 4.771812 2.455501 3.642612 6.080739 5.666945 0.000000 2.064728 4.977911 4.417727 2.053212 4.354576 6.791699 3.351700 4.517254 3.856111 4.719319 3.329133 5.338783 1.097795 6.240474 3.692070 5.413832 4.844041 4.512916 3.679354 4.105562 5.940080 6.086204 1.841203 0.000000 4.852390 2.975153 5.314534 6.977110 3.364395 2.065623 4.340452 2.845376 5.347578 2.177771 6.745051 4.223549 6.306341 1.101909 4.721742 2.882722 5.501764 2.500499 7.184813 7.463444 4.677553 4.302972 6.643704 6.803356 0.000000 4.710598 3.679411 5.593399 6.834601 2.654303 2.128522 3.981049 2.781300 5.148134 2.168546 6.461484 4.768544 6.028098 1.113215 3.917888 2.434154 5.103898 3.091567 6.622515 7.311194 5.533526 4.616100 6.056401 6.657293 1.807472 0.000000 2.073649 3.814609 4.824587 4.370265 0.995480 3.598459 2.565249 2.731480 4.089635 1.997230 4.701592 4.877299 3.104489 3.239108 2.547337 3.456489 4.682179 2.286986 4.859694 5.738520 5.697303 5.324910 3.162299 3.406238 4.107999 3.594685 0.000000 4.840135 4.787427 6.764603 7.244265 2.255742 0.994207 4.846707 3.968728 6.320844 2.503596 7.355714 6.159702 6.098749 1.979617 4.821543 4.250328 6.633236 2.840606 7.546755 8.321370 6.814923 6.387660 6.171159 6.355757 2.862667 2.446055 3.047776 0.000000 C8H14O6 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 0 192.08199999999994 AuxInfo=1/0/N:14,11,13,12,10,9,8,7,6,5,4,3,1,2/rA:28OOOOOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s5s8;s4s9;s2s3;s1s4;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2267773 0.4528577 0.3585964 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= 6328 NPrTT= 32214 LenC2= 5923 LenP2D= 20137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.92D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -763.435404426789 -763.447161825839 -0.011757399050 -763.607172244690 -0.160010418850 -763.613131283391 -0.005959038701 -763.616376546063 -0.003245262672 -763.616540620021 -0.000164073958 -763.616554862217 -0.000014242196 -763.616556381489 -0.000001519272 -763.616476300348 0.000080081141 -763.616476725237 -0.000000424888 -763.616476688522 0.000000036714 -763.616476833002 -0.000000144479 -763.616476837387 -0.000000004385 -763.616476837468 -0.000000000081 -763.616476837517 -0.000000000049 -763.616476837486 0.000000000031 -763.616476837 16 7.602679567916e+02 -3.847575975225e+03 1.295425723525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191923. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.14D-15 1.15D-09 XBig12= 9.75D+01 1.99D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.14D-15 1.15D-09 XBig12= 2.60D+01 6.72D-01. 84 vectors produced by pass 2 Test12= 7.14D-15 1.15D-09 XBig12= 1.54D-01 4.49D-02. 84 vectors produced by pass 3 Test12= 7.14D-15 1.15D-09 XBig12= 4.89D-05 7.48D-04. 52 vectors produced by pass 4 Test12= 7.14D-15 1.15D-09 XBig12= 2.65D-09 5.76D-06. 3 vectors produced by pass 5 Test12= 7.14D-15 1.15D-09 XBig12= 2.29D-13 7.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.973 0.349 106.251 -1.929 0.828 83.179 169.028 -2.938 165.137 -1.331 -1.274 150.651 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1360.700S Mon Feb 5 04:02:36 2018 -18.79865 -18.79040 -18.78788 -18.78757 -18.76754 -18.74563 -10.00971 -10.00371 -9.98515 -9.98505 -9.97783 -9.97071 -9.95800 -9.93971 -1.00493 -0.98691 -0.94744 -0.93359 -0.93001 -0.90978 -0.76012 -0.70513 -0.66192 -0.64409 -0.62316 -0.58488 -0.54545 -0.52379 -0.49298 -0.48402 -0.47007 -0.46377 -0.46247 -0.45453 -0.42980 -0.42841 -0.42166 -0.39678 -0.38447 -0.38292 -0.37361 -0.35993 -0.35152 -0.32212 -0.31026 -0.30514 -0.29831 -0.28911 -0.26870 -0.24939 -0.24475 -0.23910 -0.23433 -0.22558 -0.20860 0.01862 0.02183 0.03654 0.04369 0.06316 0.07084 0.07651 0.08764 0.08895 0.09635 0.11239 0.11544 0.12286 0.12815 0.13739 0.14185 0.14239 0.15448 0.16372 0.16593 0.17318 0.17834 0.18356 0.19552 0.19804 0.21060 0.22473 0.23738 0.25264 0.26087 0.27740 0.29266 0.29777 0.30382 0.31266 0.32142 0.32583 0.33245 0.33627 0.34767 0.37566 0.37826 0.39216 0.40475 0.41779 0.42418 0.44003 0.44961 0.46454 0.48477 0.50470 0.52881 0.53880 0.61497 0.64598 0.66620 0.72495 0.74505 0.76971 0.78142 0.79774 0.81340 0.83317 0.85071 0.86576 0.88258 0.89109 0.89766 0.90924 0.91329 0.92500 0.94865 0.95804 0.97392 0.98077 0.99677 1.02104 1.03404 1.05556 1.06337 1.07827 1.08483 1.09732 1.12752 1.13775 1.14108 1.15747 1.18680 1.23386 1.28418 1.36751 1.42274 1.51580 1.67684 1.68342 1.72724 1.76930 1.78246 1.84000 22.38990 22.45383 22.49317 22.51837 22.55592 22.60505 22.62431 22.64114 41.49583 41.49907 41.51274 41.52291 41.53896 41.56153 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 O O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.281146 -0.230061 -0.221448 -0.199422 -0.480796 -0.439714 -0.086719 -0.090089 -0.041932 -0.157796 -0.379771 -0.224243 -0.210640 -0.326606 0.235787 0.214431 0.203429 0.260746 0.191017 0.262806 0.244057 0.182983 0.185549 0.243354 0.230862 0.181973 0.376442 0.356947 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 O O O O O O C C C C C C C C -0.281146 -0.230061 -0.221448 -0.199422 -0.104353 -0.082767 0.149069 0.124342 0.161497 0.102950 0.074052 0.202796 0.218263 0.086228 0.00000 -1.29076957e+00 -7.77751647e-02 1.64861155e+00 1.17973217e+02 3.48548495e-01 1.06251440e+02 -1.92902008e+00 8.28144991e-01 8.31792317e+01 -0.0006 -0.0004 0.0005 3.3574 11.3637 15.6485 47.3518 91.8621 98.8078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.2595 91.8539 98.7946 129.2773 145.5127 171.8361 230.0547 245.1168 278.9766 306.9298 335.0354 338.3305 378.1644 390.0007 479.3664 500.9207 511.5298 541.5066 560.3552 602.3722 637.4950 720.1214 757.9455 787.9616 811.7203 854.3263 858.9741 903.6333 920.3449 932.7776 942.9258 983.9692 990.7357 1029.4434 1035.1622 1042.9379 1055.3933 1074.7278 1100.3490 1117.8113 1126.2450 1153.0277 1172.7786 1209.0062 1220.5770 1252.2233 1258.6474 1272.5293 1284.7647 1298.5963 1310.0486 1323.2389 1327.7219 1341.6988 1345.6482 1358.6282 1376.6355 1385.1941 1391.5077 1396.8309 1441.1154 1450.0916 1452.1038 1462.9785 2889.4697 2891.5608 2906.6833 2914.2647 2939.6267 2946.9328 2958.3941 3026.4057 3089.8816 3110.5913 3136.2461 3136.9259 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