Gaussian 09 GINC-KIMIK2160 CBGUSER 000158948 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10519999999997 0 1 AuxInfo=1/0/N:7,8,9,10,11,13,5,12,4,6,3,1,2/E:(1,2,3)(4,5)/CRV:8.3,11.1/rA:33OOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s6;s2s3s5;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4783.inp" -scrdir="/scratch/" chk=000158948.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158948 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 6 30 12 13 12 5 7 8 9 6 12 14 10 11 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 1.4298 0.9717 1.3662 1.4308 1.2245 1.5826 1.5531 1.5375 1.5469 1.5717 1.5349 1.1006 1.5313 1.5426 1.0959 1.0963 1.0929 1.0939 1.0957 1.097 1.0991 1.0936 1.085 1.095 1.0858 1.0982 1.0966 1.0949 1.0953 1.0941 1.0933 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 5 5 5 7 7 8 4 4 4 6 6 12 1 1 1 5 5 10 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 2 2 3 2 2 2 31 31 32 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 30 13 7 8 9 8 9 9 6 12 14 12 14 14 5 10 11 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 5 5 31 32 33 32 33 33 108.4656 115.4866 110.432 113.4819 110.9836 107.7384 105.257 108.567 120.2776 109.8447 106.2222 108.3289 106.6163 104.3569 111.1831 106.2382 107.302 113.5005 110.9 107.3921 110.5868 111.2669 112.3003 107.48 107.7206 107.2711 112.8694 111.2098 110.9202 108.6941 106.0196 106.8174 109.257 111.945 115.711 105.2721 104.2759 109.592 111.1414 115.5917 109.9243 109.0854 106.8992 103.6236 110.91 111.4596 111.7248 108.4242 105.4945 108.5927 125.6717 109.7976 124.5307 110.2105 108.0844 110.2761 108.7289 110.7497 108.7221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 13 13 12 12 12 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 14 14 14 4 4 6 6 14 14 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 10 10 10 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 12 12 13 13 13 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 10 11 3 5 31 32 33 6 12 14 6 12 14 6 12 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 10 11 1 10 11 1 10 11 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -66.8263 169.2359 54.6026 0.0069 -179.8955 -61.6087 179.6959 60.9711 -89.3799 143.9049 31.599 149.5341 22.8189 -89.487 26.9564 -99.7588 147.9353 -61.4585 179.1677 58.9044 62.9855 -56.3883 -176.6516 178.6926 59.3188 -60.9445 -70.253 52.2143 170.9385 167.1598 -70.3728 48.3514 53.6505 176.1179 -65.1579 170.1091 53.9052 -72.6247 -70.408 173.3881 46.8581 44.7274 -71.4765 161.9936 -67.1171 52.5875 173.5811 60.2926 179.9972 -59.0092 172.0982 -68.1972 52.7964 66.0705 -113.8332 -67.1044 112.9919 179.583 -0.3207 174.0369 49.0133 -67.8199 51.5541 -73.4695 169.6972 -71.3912 163.5852 46.7519 58.1995 179.1115 -59.1927 179.8061 -59.282 62.4139 -55.6595 65.2524 -173.0517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 178 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6789 LenP2D= 23068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.33D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00230 0.00235 0.00270 0.00345 0.00529 0.00773 0.00919 0.01283 0.01552 0.02176 0.03416 0.03619 0.04506 0.04812 0.05089 0.05173 0.05245 0.05297 0.05315 0.05426 0.05530 0.05590 0.05607 0.05618 0.05659 0.05721 0.05847 0.06726 0.06961 0.07839 0.10170 0.10748 0.14068 0.14774 0.15208 0.15563 0.15850 0.15894 0.15969 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16016 0.16056 0.16093 0.16535 0.16619 0.17119 0.19742 0.21389 0.24363 0.24807 0.25282 0.26260 0.27114 0.27478 0.27901 0.28358 0.28547 0.29646 0.31317 0.33654 0.33687 0.33842 0.33941 0.34017 0.34081 0.34110 0.34142 0.34186 0.34246 0.34296 0.34336 0.34342 0.34376 0.34415 0.34453 0.34708 0.35403 0.35523 0.39561 0.41288 0.42612 0.48809 0.52882 0.88095 RFO step: Lambda=-6.48112694D-08. 1 2 0.00072161 0.00000034 0.00000034 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 R30 R31 R32 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 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 2.79083 1.88362 2.67979 2.80689 2.35918 3.01589 2.94247 2.94761 2.93054 3.00567 2.89081 2.09335 2.91084 2.93829 2.09178 2.09049 2.07972 2.08948 2.08935 2.08926 2.09252 2.08700 2.08096 2.08684 2.08027 2.08634 2.08507 2.08970 2.08888 2.08367 2.07690 2.08296 1.87236 2.02099 1.91160 1.89576 1.98873 1.85777 1.91626 1.88894 2.10337 1.92956 1.84352 1.91007 1.84579 1.80448 1.96139 1.82240 1.89815 1.98301 1.89528 1.90092 1.93842 1.90791 1.97133 1.87805 1.88850 1.87636 1.95174 1.95217 1.90917 1.88616 1.87398 1.88792 1.90057 1.94231 1.95976 1.88493 1.89849 1.87590 1.95026 1.93758 1.89406 1.91020 1.89543 1.87419 1.89568 1.94947 1.95404 1.89803 1.88000 1.88469 2.11333 1.95544 2.21440 1.92349 1.83095 1.91727 1.94285 1.90659 1.94175 -0.74133 -2.89832 1.35763 0.00170 -3.13576 -1.05888 3.13125 1.04270 -1.39514 2.63107 0.69020 2.86567 0.60869 -1.33218 0.75877 -1.49820 2.84411 -0.98478 -3.05443 1.14061 1.06161 -1.00805 -3.09619 3.10234 1.03269 -1.05545 -1.19720 0.92113 3.01239 3.02911 -1.13576 0.95550 0.97025 3.08857 -1.10336 3.13284 1.05700 -1.04676 -0.99896 -3.07481 1.10462 1.02214 -1.05370 3.12573 -1.08780 0.97670 3.09477 1.17776 -3.04092 -0.92286 3.11117 -1.10751 1.01055 1.33263 -1.80454 -1.02399 2.12203 -2.98458 0.16144 3.05844 0.92057 -1.13525 0.91548 -1.22239 3.00497 -1.19944 2.94588 0.89006 0.96518 3.05847 -1.10858 3.10458 -1.08532 1.03082 -1.01091 1.08238 -3.08466 -0.00006 0.00000 0.00005 -0.00009 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00010 0.00005 -0.00002 -0.00003 0.00007 -0.00002 0.00002 -0.00007 0.00000 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00008 0.00007 -0.00006 -0.00004 -0.00006 0.00008 0.00000 0.00003 -0.00003 -0.00001 -0.00004 0.00007 -0.00003 -0.00008 -0.00002 0.00004 0.00007 -0.00002 0.00001 -0.00005 -0.00002 0.00008 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-0.00009 0.00002 -0.00002 0.00005 0.00006 0.00000 0.00002 -0.00009 0.00003 0.00004 0.00001 -0.00004 0.00000 0.00004 0.00004 -0.00003 0.00002 0.00003 -0.00007 0.00001 -0.00034 -0.00029 -0.00029 0.00040 -0.00018 0.00017 0.00013 0.00012 -0.00021 -0.00016 -0.00013 -0.00014 -0.00009 -0.00006 -0.00005 0.00000 0.00003 -0.00079 -0.00073 -0.00075 -0.00090 -0.00084 -0.00087 -0.00083 -0.00077 -0.00080 -0.00005 -0.00012 -0.00008 -0.00002 -0.00009 -0.00004 -0.00017 -0.00024 -0.00020 -0.00009 -0.00021 -0.00003 0.00001 -0.00011 0.00007 0.00006 -0.00006 0.00011 0.00008 -0.00007 0.00005 -0.00006 -0.00021 -0.00009 0.00003 -0.00012 0.00000 -0.00123 -0.00185 -0.00119 -0.00182 -0.00129 -0.00191 -0.00002 0.00008 0.00005 0.00008 0.00018 0.00014 -0.00004 0.00006 0.00002 0.00016 0.00021 0.00017 0.00016 0.00021 0.00017 0.00027 0.00031 0.00028 2.79072 1.88363 2.67988 2.80673 2.35921 3.01583 2.94248 2.94761 2.93050 3.00574 2.89072 2.09333 2.91082 2.93836 2.09176 2.09050 2.07969 2.08950 2.08934 2.08927 2.09249 2.08698 2.08098 2.08685 2.08029 2.08632 2.08507 2.08969 2.08887 2.08368 2.07690 2.08298 1.87197 2.02092 1.91163 1.89566 1.98868 1.85774 1.91639 1.88895 2.10342 1.92940 1.84351 1.91013 1.84583 1.80452 1.96136 1.82228 1.89816 1.98304 1.89533 1.90097 1.93836 1.90787 1.97138 1.87806 1.88853 1.87637 1.95169 1.95225 1.90920 1.88609 1.87401 1.88790 1.90049 1.94231 1.95972 1.88506 1.89860 1.87578 1.95024 1.93750 1.89408 1.91018 1.89549 1.87425 1.89569 1.94948 1.95396 1.89806 1.88004 1.88470 2.11329 1.95545 2.21444 1.92353 1.83092 1.91729 1.94288 1.90652 1.94176 -0.74167 -2.89861 1.35734 0.00210 -3.13594 -1.05872 3.13137 1.04281 -1.39535 2.63090 0.69007 2.86553 0.60860 -1.33224 0.75872 -1.49821 2.84414 -0.98556 -3.05516 1.13986 1.06071 -1.00889 -3.09706 3.10151 1.03192 -1.05625 -1.19725 0.92101 3.01231 3.02908 -1.13585 0.95546 0.97007 3.08833 -1.10355 3.13275 1.05679 -1.04679 -0.99895 -3.07491 1.10469 1.02220 -1.05376 3.12584 -1.08772 0.97663 3.09482 1.17770 -3.04113 -0.92294 3.11120 -1.10763 1.01056 1.33140 -1.80639 -1.02518 2.12021 -2.98587 0.15952 3.05842 0.92066 -1.13520 0.91555 -1.22221 3.00512 -1.19948 2.94594 0.89008 0.96534 3.05867 -1.10841 3.10474 -1.08512 1.03099 -1.01064 1.08269 -3.08439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000014 0.004512 0.000722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209440e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 6 30 12 13 12 5 7 8 9 6 12 14 10 11 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 1.4768 0.9968 1.4181 1.4853 1.2484 1.5959 1.5571 1.5598 1.5508 1.5905 1.5297 1.1078 1.5403 1.5549 1.1069 1.1062 1.1005 1.1057 1.1056 1.1056 1.1073 1.1044 1.1012 1.1043 1.1008 1.104 1.1034 1.1058 1.1054 1.1026 1.099 1.1023 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 5 5 5 7 7 8 4 4 4 6 6 12 1 1 1 5 5 10 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 2 2 3 2 2 2 31 31 32 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 30 13 7 8 9 8 9 9 6 12 14 12 14 14 5 10 11 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 5 5 31 32 33 32 33 33 107.2781 115.794 109.5266 108.6188 113.946 106.4426 109.7934 108.2282 120.5145 110.5554 105.6261 109.4391 105.7557 103.3891 112.3795 104.4158 108.7561 113.6179 108.5916 108.9148 111.0636 109.3154 112.9488 107.6046 108.2029 107.5073 111.8264 111.851 109.3872 108.0688 107.3711 108.1698 108.8945 111.2862 112.2862 107.9983 108.7757 107.4809 111.7417 111.0153 108.5215 109.4461 108.6004 107.3832 108.6146 111.6962 111.9585 108.7491 107.7163 107.9849 121.0849 112.0387 126.8759 110.2076 104.9058 109.8516 111.317 109.2397 111.2539 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 30 30 30 13 13 12 12 12 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 14 14 14 4 4 6 6 14 14 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 10 10 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 12 12 13 13 13 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 10 11 3 5 31 32 33 6 12 14 6 12 14 6 12 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 10 11 1 10 11 1 10 11 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -42.4748 -166.0612 77.7865 0.0974 -179.6658 -60.6696 179.4071 59.742 -79.9355 150.7492 39.5456 164.1905 34.8752 -76.3284 43.4745 -85.8408 162.9556 -56.4235 -175.0059 65.3523 60.8257 -57.7567 -177.3985 177.7512 59.1687 -60.4731 -68.5942 52.7767 172.597 173.5549 -65.0741 54.7462 55.5911 176.962 -63.2177 179.4985 60.5614 -59.975 -57.2364 -176.1734 63.2901 58.5645 -60.3726 179.0909 -62.3265 55.9608 177.3171 67.4806 -174.2321 -52.8758 178.257 -63.4558 57.9005 76.354 -103.3924 -58.6701 121.5835 -171.004 9.2496 175.2355 52.745 -65.0451 52.4529 -70.0377 172.1722 -68.7227 168.7868 50.9966 55.3007 175.2372 -63.5167 177.8792 -62.1844 59.0618 -57.9208 62.0157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:7,8,9,10,11,13,5,12,4,6,3,1,2/E:(1,2,3)(4,5)/CRV:8.3,11.1/rA:33OOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s6;s2s3s5;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.639365 0.000000 4.016558 2.305837 0.000000 3.249429 2.956621 3.478421 0.000000 2.477584 2.375449 2.446634 1.582628 0.000000 1.429792 2.931764 3.440225 2.735509 1.571656 0.000000 4.342001 4.463582 4.526274 1.553058 2.575420 3.525276 0.000000 4.343523 3.035615 3.420431 1.537461 2.609135 4.007011 2.496145 0.000000 2.907017 3.279892 4.592888 1.546916 2.578964 3.002091 2.463603 2.504258 0.000000 2.369288 4.337504 4.796530 3.223268 2.595032 1.531266 3.404766 4.728581 3.230954 0.000000 2.394946 3.570950 3.446299 4.047843 2.565036 1.542580 4.744503 5.142355 4.520900 2.477184 0.000000 2.930016 1.366175 1.224501 2.551439 1.534885 2.518567 3.820802 2.774538 3.455482 3.910086 2.970094 0.000000 3.822714 1.430751 2.712168 4.265369 3.707077 4.236040 5.766843 3.974542 4.580610 5.700041 4.564270 2.365515 0.000000 3.383755 3.268889 2.502572 2.165491 1.100634 2.161208 2.555550 3.056512 3.429784 2.866901 2.699730 2.098822 4.456996 0.000000 4.985839 4.817112 4.335734 2.193139 2.828878 3.963987 1.095881 2.761319 3.441253 3.957576 4.918913 3.916440 6.021114 2.396800 0.000000 5.105196 5.130748 5.383535 2.202042 3.541070 4.475523 1.096301 2.717341 2.697051 4.265067 5.782270 4.659372 6.375908 3.619236 1.767647 0.000000 4.195958 4.932223 5.056514 2.212369 2.832776 3.302454 1.092903 3.472494 2.724664 2.728414 4.493867 4.293746 6.317675 2.764391 1.767622 1.762883 0.000000 4.238618 2.476307 3.365109 2.206246 2.976388 4.219603 3.470444 1.093869 2.727971 5.157123 5.303109 2.671939 3.178369 3.647006 3.817115 3.680225 4.352211 0.000000 4.927797 3.381217 3.009064 2.187090 2.812491 4.364007 2.830256 1.095730 3.474250 5.161538 5.252167 2.763976 4.150535 2.910504 2.652857 3.176737 3.841081 1.779186 0.000000 5.157125 4.024283 4.491282 2.184405 3.556275 4.871671 2.644745 1.096993 2.793293 5.369419 6.109858 3.868466 4.900744 3.938049 2.973129 2.401543 3.669440 1.749927 1.760555 0.000000 3.949659 4.022088 5.350431 2.173094 3.523083 4.096084 2.766301 2.609000 1.099065 4.219320 5.610903 4.279082 5.180413 4.282727 3.754931 2.547214 3.178404 2.824163 3.663781 2.454627 0.000000 2.448300 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3.499439 1.105386 2.527423 3.595412 3.067058 5.343487 6.295222 5.281941 5.028931 5.140479 6.171968 6.010617 4.764190 4.869601 3.874569 4.359335 3.682512 1.783705 1.788732 0.000000 0.996770 1.903156 3.774491 3.310293 2.580920 2.012228 4.534327 4.283007 2.998661 3.246184 2.765237 2.612935 3.106930 3.589231 5.140291 5.289903 4.516265 4.049361 4.881414 5.106645 4.066896 2.578699 2.819746 4.136619 3.434441 3.591071 3.122538 3.765635 2.676952 0.000000 4.393907 2.133893 2.711203 5.125953 4.165961 4.510834 6.553960 5.071572 5.416679 6.050793 4.228390 2.751956 1.102632 4.721468 6.730688 7.286071 6.994749 4.336484 5.203683 6.055943 6.309302 4.691718 5.839562 6.537068 6.544131 6.472189 4.872974 4.816890 3.229504 3.535021 0.000000 4.178273 2.062521 3.788700 5.026123 4.506852 4.793708 6.568597 5.007197 4.798720 6.254533 4.997807 3.340492 1.099047 5.364013 7.015385 7.121543 6.986470 4.117398 5.493748 5.800034 5.568205 3.829721 5.219419 6.948124 6.469947 6.685156 5.527085 5.810270 4.204419 3.183228 1.817906 0.000000 4.863020 2.129123 2.695458 4.575065 4.152161 4.984121 6.067244 4.069117 4.800292 6.455613 5.188486 2.739551 1.102254 4.769686 6.299203 6.573236 6.722699 3.106675 4.303099 4.887306 5.459649 4.002194 5.508457 6.903156 6.715831 7.104313 5.997738 5.717926 4.398324 3.957350 1.797705 1.816909 0.000000 0.8724354 0.7419914 0.5505482 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6776 LenP2D= 22942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.29D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.498999330201 -617.645013452114 -0.146014121912 -617.782656500775 -0.137643048661 -616.651981995349 1.130674505426 -617.779820911666 -1.127838916318 -617.910649760440 -0.130828848774 -617.911436358566 -0.000786598125 -617.911800746469 -0.000364387903 -617.911844021864 -0.000043275395 -617.911845787568 -0.000001765703 -617.911815976574 0.000029810994 -617.911816411577 -0.000000435003 -617.911816265422 0.000000146155 -617.911816454049 -0.000000188627 -617.911816461395 -0.000000007346 -617.911816461639 -0.000000000243 -617.911816461663 -0.000000000025 -617.911816461652 0.000000000011 -617.911816462 18 6.156057288809e+02 -3.339230084354e+03 1.157457899507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248776. IVT= 108376 IEndB= 108376 NGot= 2818572288 MDV= 2712823533 LenX= 2712823533 LenY= 2712794192 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97494409e-01 4.23320189e-02 -2.33800490e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015462828 -0.009602426 -0.027612016 0.002416723 -0.002225220 -0.018623014 -0.031395030 0.001401554 0.025915500 0.023620371 -0.007574746 -0.017889113 -0.008480926 0.008152914 0.009257309 0.011208608 -0.003985595 0.008472678 -0.005381352 -0.003057507 0.007726416 -0.003518831 0.001576901 0.004376125 -0.011022354 0.018270769 -0.012294721 0.006808511 -0.009064323 0.003628105 -0.001624104 0.000941205 0.005994009 0.051428286 -0.001647261 0.000799431 -0.025168325 0.002597298 -0.008803619 -0.000296657 -0.000910716 0.004574816 -0.000618357 0.001729516 0.008283194 0.000395547 0.005011359 -0.003853359 0.003541492 -0.005667304 -0.000623351 -0.005146967 -0.003041345 -0.003680127 -0.003935403 0.000910182 0.006733698 0.005588355 0.002910688 -0.001129755 0.001388028 0.009203704 0.000548875 -0.002182935 -0.006421134 -0.001575209 0.004206931 -0.009596797 0.001816785 0.002166360 0.002363252 0.005481494 -0.000330626 0.010194482 -0.004655292 -0.003061852 -0.006366090 0.000570807 0.005121417 -0.001944521 -0.003690189 -0.000176647 -0.000662763 0.006924626 -0.008482698 0.002925916 0.002887110 -0.015559711 0.003250231 -0.004379368 -0.005647133 -0.002698342 0.005296343 0.003227199 0.000143298 -0.005589439 -0.004550748 0.002882821 0.005111252 0.051428286 0.010141081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.934314321254 -617.934324227759 -0.000009906504 -617.934324213941 0.000000013818 -617.934324279248 -0.000000065307 -617.934324286344 -0.000000007096 -617.934324290521 -0.000000004177 -617.934324290707 -0.000000000186 -617.934324290705 0.000000000003 -617.934324291 8 6.148213780951e+02 -3.312535363333e+03 1.144596410164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248776. IVT= 108376 IEndB= 108376 NGot= 2818572288 MDV= 2712823533 LenX= 2712823533 LenY= 2712794192 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.821231 -18.769037 -18.736244 -10.035185 -9.963974 -9.960914 -9.924687 -9.922553 -9.882348 -9.882039 -9.881597 -9.880845 -9.871493 -1.016025 -0.939616 -0.910521 -0.755649 -0.707518 -0.679635 -0.634123 -0.619133 -0.612769 -0.609134 -0.523327 -0.512810 -0.491364 -0.455000 -0.439284 -0.430640 -0.417411 -0.405333 -0.392614 -0.389757 -0.374531 -0.369145 -0.358750 -0.351477 -0.343687 -0.337811 -0.335117 -0.327830 -0.321030 -0.316528 -0.314083 -0.304796 -0.286836 -0.282382 -0.273828 -0.271527 -0.256892 -0.232209 -0.202283 -0.055319 0.020978 0.071408 0.079039 0.090419 0.099491 0.103265 0.109336 0.117403 0.122919 0.129397 0.133778 0.141002 0.144180 0.145606 0.154971 0.156831 0.159839 0.171356 0.174534 0.178402 0.185851 0.190785 0.193456 0.197256 0.206577 0.224044 0.225424 0.238179 0.239141 0.245142 0.249957 0.258284 0.267655 0.273640 0.287110 0.289562 0.297378 0.301275 0.313054 0.327413 0.341423 0.359837 0.366214 0.373253 0.388792 0.396815 0.399767 0.403145 0.416657 0.441098 0.453923 0.474554 0.481343 0.502439 0.514922 0.526985 0.531263 0.539893 0.558893 0.591563 0.611006 0.678550 0.705131 0.761042 0.779676 0.790916 0.803528 0.835029 0.844399 0.862372 0.879351 0.898267 0.911478 0.940596 0.957879 0.981901 1.007171 1.012637 1.033563 1.043828 1.051355 1.058350 1.086942 1.092359 1.105032 1.116449 1.127918 1.151431 1.168739 1.170151 1.187730 1.191847 1.209741 1.222822 1.251379 1.278936 1.316052 1.336066 1.364364 1.384440 1.483436 1.726086 1.755084 1.777290 22.408018 22.501042 22.553607 22.563604 22.634569 22.651588 22.655127 22.672854 22.688734 22.704025 41.513543 41.555125 41.568432 29.116103 29.116317 29.117615 15.955858 15.962661 15.958503 15.961698 15.956176 15.955265 15.956034 15.955913 15.955306 15.956137 2.483044 2.811773 2.482631 1.425109 1.495124 1.582101 1.494798 1.346343 1.353507 1.343598 1.824099 1.566276 1.393476 1.442953 1.265199 1.620315 1.193879 1.241173 1.559319 1.203911 1.208530 1.095502 1.159833 1.337042 1.199324 1.501384 1.186882 1.275982 1.288329 1.451831 1.186610 1.288187 1.365351 1.377086 1.432029 2.158514 2.234649 2.353468 2.257945 2.333564 1.827333 1.411171 1.505482 1.443215 1.177103 1.253368 1.257298 1.299375 1.138181 1.184266 1.408613 1.421103 1.290972 1.341060 1.064452 1.115767 1.027770 1.355137 1.188105 1.394609 1.488908 1.305897 1.372206 1.177012 1.376693 1.380269 1.346056 1.465681 1.607544 1.594205 1.565668 1.370268 1.662160 1.736689 1.497603 1.512951 1.470989 1.681918 1.372915 1.425955 1.378175 1.535153 2.277949 2.174855 2.008737 2.053401 1.681957 2.586612 2.630777 1.915648 2.073129 1.915463 2.109147 1.916477 2.524197 2.323193 2.159670 2.029622 2.131271 2.011960 2.305138 2.111540 2.472553 2.597698 2.485649 2.556374 2.395234 2.931533 2.852918 2.791219 2.973540 2.835061 2.846484 3.020377 2.890870 3.105452 2.818692 2.760547 2.615970 2.736351 2.896377 2.742275 2.691011 2.750936 2.841599 2.733793 2.705149 2.809297 2.693867 2.731553 2.799859 2.769608 2.722931 2.923374 2.873415 2.785268 2.773304 2.955715 2.874941 3.142122 3.299175 5.108935 5.076996 5.362553 57.409318 57.391756 57.410690 57.406588 57.382207 57.395065 57.401206 57.395888 57.388848 57.387011 105.846600 105.845964 105.840461 6.148213780951D+02 PT2465.200S Fri Sep 1 21:27:07 2017 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.428605 -0.256622 -0.197888 0.299280 -0.188155 0.263512 -0.767830 -0.777636 -0.728674 -0.768668 -0.761768 0.147560 -0.532781 0.227838 0.214877 0.218785 0.246115 0.234072 0.228493 0.224527 0.196602 0.259345 0.212499 0.209334 0.244657 0.227947 0.239411 0.220331 0.225223 0.344114 0.239027 0.238249 0.246833 0.00000 -9.96091 -9.92469 -9.92255 -9.88235 -9.88204 -9.88160 -9.88084 -9.87149 -1.01602 -0.93962 -0.91052 -0.75565 -0.70752 -0.67964 -0.63412 -0.61913 -0.61277 -0.60913 -0.52333 -0.51281 -0.49136 -0.45500 -0.43928 -0.43064 -0.41741 -0.40533 -0.39261 -0.38976 -0.37453 -0.36914 -0.35875 -0.35148 -0.34369 -0.33781 -0.33512 -0.32783 -0.32103 -0.31653 -0.31408 -0.30480 -0.28684 -0.28238 -0.27383 -0.27153 -0.25689 -0.23221 -0.20228 -0.05532 0.02098 0.07141 0.07904 0.09042 0.09949 0.10326 0.10934 0.11740 0.12292 0.12940 0.13378 0.14100 0.14418 0.14561 0.15497 0.15683 0.15984 0.17136 0.17453 0.17840 0.18585 0.19078 0.19346 0.19726 0.20658 0.22404 0.22542 0.23818 0.23914 0.24514 0.24996 0.25828 0.26766 0.27364 0.28711 0.28956 0.29738 0.30128 0.31305 0.32741 0.34142 0.35984 0.36621 0.37325 0.38879 0.39681 0.39977 0.40315 0.41666 0.44110 0.45392 0.47455 0.48134 0.50244 0.51492 0.52698 0.53126 0.53989 0.55889 0.59156 0.61101 0.67855 0.70513 0.76104 0.77968 0.79092 0.80353 0.83503 0.84440 0.86237 0.87935 0.89827 0.91148 0.94060 0.95788 0.98190 1.00717 1.01264 1.03356 1.04383 1.05135 1.05835 1.08694 1.09236 1.10503 1.11645 1.12792 1.15143 1.16874 1.17015 1.18773 1.19185 1.20974 1.22282 1.25138 1.27894 1.31605 1.33607 1.36436 1.38444 1.48344 1.72609 1.75508 1.77729 22.40802 22.50104 22.55361 22.56360 22.63457 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85946 0.94102 0.93056 1.12619 1.30558 1.01160 0.33380 0.50709 0.31082 1.13240 0.85930 0.94486 0.90636 1.03862 1.25849 1.11720 0.26369 0.48571 0.31195 1.13253 0.85912 0.97617 0.86040 1.21624 1.01242 1.14904 0.33286 0.36277 0.31442 1.17445 0.81400 0.72684 0.50195 0.84690 0.82419 0.86404 -0.00870 0.03520 -0.04147 1.17436 0.81387 0.72106 0.67359 0.81986 0.86818 0.92604 -0.01975 0.02964 0.17716 1.17456 0.81396 0.74257 0.49395 0.89471 0.85670 0.71801 0.05617 0.03710 -0.03104 1.17427 0.81422 0.72457 0.71115 0.87654 0.92232 0.90257 0.16726 0.23010 0.21241 1.17427 0.81421 0.72367 0.72253 0.90177 0.87913 0.92055 0.18206 0.17757 0.23984 1.17425 0.81425 0.72295 0.71176 0.92498 0.92702 0.85473 0.25039 0.20910 0.13320 1.17423 0.81423 0.72627 0.69993 0.86068 0.93180 0.92333 0.13426 0.24131 0.21875 1.17426 0.81421 0.72567 0.70709 0.90632 0.89379 0.90853 0.20804 0.19162 0.20130 1.17472 0.81366 0.80526 0.31970 0.92337 0.70818 0.77371 0.03933 0.19914 0.06687 1.17437 0.81430 0.75129 0.67201 0.67103 0.98103 0.97391 0.05702 0.20389 0.19840 0.51023 0.26736 0.51151 0.27878 0.51077 0.27589 0.51577 0.24053 0.51338 0.26490 0.51059 0.25869 0.51121 0.27303 0.51110 0.29609 0.51085 0.26789 0.51027 0.23942 0.51074 0.28660 0.51244 0.25789 0.50937 0.26260 0.50896 0.25587 0.50958 0.27992 0.51349 0.25622 0.47411 0.16683 0.50952 0.24517 0.51267 0.25529 0.50952 0.24341 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.458458 -0.318574 -0.215955 0.262579 -0.184000 0.243302 -0.735405 -0.735593 -0.722619 -0.724788 -0.730831 0.176055 -0.497244 0.222417 0.209712 0.213337 0.243699 0.221719 0.230715 0.215761 0.192808 0.221262 0.250310 0.202659 0.229672 0.228028 0.235172 0.210500 0.230281 0.359060 0.245312 0.232042 0.247067 0.00000 -3.08850551e-01 2.71505157e-01 -1.36964154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7850 0.6901 -0.3481 1.1017 -75.3765 -81.8931 -86.4974 2.7955 10.5287 -4.4160 5.8792 -0.6374 -5.2417 2.7955 10.5287 -4.4160 -46.4104 1.5232 5.3842 -6.6321 -5.0551 -20.6145 -6.5993 1.8080 8.8116 -2.6802 -1370.6451 -1238.5688 -542.5262 -13.6218 20.8401 -11.9336 -6.3426 6.7194 5.8261 -441.0324 -340.7916 -316.5448 -4.2423 -7.7460 5.0664 0 -617.9343243 6.973E-9 2.08E-5 4.3710321,-0.4739223,-3.8971098,2.0783679,7.8278151,-3.2832215 C01 [X(C10H20O3)] -0.3088506 0.2715052 -0.1369642 @ 0.000047008 -0.000009684 0.000015156 -0.000097585 0.000015993 -0.000063451 -0.000008015 -0.000011723 0.000014741 -0.000008440 0.000014737 -0.000005626 -0.000011296 -0.000011610 -0.000013123 -0.000014623 0.000015620 -0.000045626 0.000017791 -0.000013099 0.000011568 0.000016931 -0.000018499 0.000013207 -0.000008834 0.000013459 -0.000007731 -0.000004723 -0.000026389 -0.000020951 -0.000005956 -0.000030268 0.000011726 0.000041949 0.000039112 0.000046197 0.000096741 -0.000005196 0.000019554 0.000002115 0.000007862 -0.000007423 -0.000001709 -0.000002542 -0.000008766 -0.000000921 -0.000000584 -0.000004832 -0.000004801 0.000005554 -0.000001018 -0.000006630 -0.000003790 0.000007583 -0.000002693 0.000003231 -0.000000394 0.000003840 0.000004473 0.000006811 -0.000007898 -0.000000668 0.000012952 -0.000003802 -0.000009222 0.000002932 -0.000008934 -0.000009366 -0.000004162 0.000000402 -0.000000029 -0.000004674 -0.000003657 0.000007482 -0.000010870 -0.000003257 0.000003543 -0.000009006 -0.000001014 -0.000001253 -0.000005949 0.000003565 -0.000001641 -0.000008523 0.000005801 0.000004912 -0.000007055 -0.000015818 0.000003917 0.000034546 -0.000006395 0.000004390 0.000012580 -0.000001587 0.000004432 0.000006359 -0.000007556 0.000006840 0.000013267 168.10519999999997 AuxInfo=1/0/N:7,8,9,10,11,13,5,12,4,6,3,1,2/E:(1,2,3)(4,5)/CRV:8.3,11.1/rA:33OOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s6;s2s3s5;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000158948 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:7,8,9,10,11,13,5,12,4,6,3,1,2/E:(1,2,3)(4,5)/CRV:8.3,11.1/rA:33OOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s6;s2s3s5;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29417.inp" -scrdir="/scratch/" chk=000158948-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158948 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000446 0.000098 0.021544 0.007178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.717175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.1832445345 170 392 170 52 52 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 33 33 33 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 0 168.10519999999997 AuxInfo=1/0/N:7,8,9,10,11,13,5,12,4,6,3,1,2/E:(1,2,3)(4,5)/CRV:8.3,11.1/rA:33OOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s6;s2s3s5;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748370 0.000000 4.261455 2.323282 0.000000 3.285060 3.148022 3.461656 0.000000 2.549423 2.445220 2.488120 1.595938 0.000000 1.476845 2.939642 3.564006 2.766691 1.590533 0.000000 4.221964 4.636999 4.581498 1.557088 2.575411 3.446462 0.000000 4.536107 3.402528 3.224547 1.559806 2.563117 4.047120 2.496489 0.000000 3.009590 3.292300 4.472301 1.550772 2.638362 3.204147 2.542594 2.520152 0.000000 2.384623 4.409806 4.887507 3.289096 2.620222 1.540348 3.286522 4.772025 3.651022 0.000000 2.464839 3.384176 3.524925 4.062098 2.554288 1.554879 4.719243 5.087559 4.671147 2.518549 0.000000 3.085898 1.418086 1.248422 2.569350 1.529750 2.547438 3.861911 2.772195 3.375969 3.937608 2.902170 0.000000 4.046695 1.485344 2.722227 4.478142 3.814843 4.318884 5.989292 4.356097 4.588296 5.831483 4.427687 2.459738 0.000000 3.454312 3.325989 2.542163 2.174058 1.107750 2.171118 2.590048 2.881117 3.522388 2.841821 2.708639 2.086157 4.539411 0.000000 4.849906 5.024297 4.431710 2.211045 2.793348 3.800585 1.106922 2.746152 3.515534 3.661507 4.798731 3.982287 6.293638 2.352932 0.000000 5.033519 5.324314 5.363836 2.188104 3.537663 4.448340 1.106242 2.693018 2.766031 4.247129 5.785575 4.674069 6.609549 3.623489 1.785988 0.000000 3.978319 5.041882 5.201083 2.229803 2.892510 3.233184 1.100538 3.491127 2.829382 2.610321 4.545559 4.362073 6.483108 2.939993 1.788172 1.779733 0.000000 4.534560 2.825261 2.955173 2.222171 2.891434 4.293917 3.485155 1.105708 2.747055 5.281908 5.221156 2.544302 3.517422 3.417973 3.798375 3.694072 4.386845 0.000000 5.106025 3.839043 2.915066 2.222427 2.759961 4.341660 2.794570 1.105637 3.503631 5.058211 5.135512 2.863258 4.672375 2.661823 2.584902 3.111046 3.826453 1.789795 0.000000 5.308462 4.354313 4.303582 2.190939 3.526907 4.916066 2.669314 1.105587 2.773096 5.437235 6.079129 3.861607 5.256854 3.812832 3.011238 2.390143 3.695102 1.781815 1.790841 0.000000 4.074812 4.230387 5.282469 2.177886 3.580476 4.256537 2.742246 2.724037 1.107314 4.513737 5.741635 4.293591 5.404317 4.327952 3.756018 2.501708 3.119588 3.033419 3.762364 2.513066 0.000000 2.931053 2.642172 4.247546 2.206368 2.910003 3.441338 3.515584 2.774563 1.104393 4.236004 4.743427 3.146945 3.766968 3.932215 4.380145 3.767904 3.864866 2.541219 3.786464 3.151609 1.789291 0.000000 2.522306 3.727648 5.065766 2.216476 2.919336 2.918091 2.840962 3.505047 1.101197 3.052380 4.449416 3.877959 5.102731 3.800110 3.865229 3.176602 2.685240 3.784238 4.390343 3.785107 1.795473 1.778470 0.000000 3.375073 4.989641 4.969296 3.496476 2.836307 2.202806 3.120095 4.854354 4.217618 1.104306 2.853087 4.222138 6.384752 2.619536 3.183003 4.124420 2.452408 5.521038 4.927393 5.496836 4.979214 4.917570 3.787318 0.000000 2.573941 4.678565 5.412397 3.080288 2.962125 2.191049 2.926645 4.636093 3.104795 1.100834 3.483451 4.355332 6.150460 3.354122 3.575056 3.693458 2.090433 5.195953 5.102336 5.112022 3.810951 3.842699 2.332839 1.800211 0.000000 2.642002 5.013433 5.633414 4.338757 3.554524 2.161486 4.369778 5.822773 4.524170 1.104045 2.656638 4.698170 6.355941 3.784040 4.733515 5.294433 3.610960 6.254012 6.117211 6.505788 5.402742 5.000979 3.778176 1.793369 1.776784 0.000000 2.656646 4.144632 4.573976 4.910704 3.513518 2.174932 5.485950 6.060111 5.302327 2.718280 1.103373 3.908402 5.121909 3.726883 5.645466 6.535158 5.131011 6.180977 6.184345 7.010142 6.375902 5.362895 4.880073 3.187685 3.679163 2.386935 0.000000 3.438252 4.101057 3.603412 4.336557 2.826222 2.216250 4.735733 5.262153 5.231646 2.800067 1.105820 3.271904 5.096444 2.520157 4.566567 5.838680 4.587706 5.538957 5.092423 6.249192 6.237313 5.442951 5.084493 2.689590 3.851439 3.014764 1.795726 0.000000 2.774280 2.838475 2.980174 4.346583 2.803876 2.219216 5.271520 5.113690 4.923880 3.499439 1.105386 2.527422 3.595412 3.067058 5.343488 6.295222 5.281941 5.028931 5.140479 6.171968 6.010617 4.764190 4.869601 3.874570 4.359335 3.682512 1.783705 1.788732 0.000000 0.996770 1.903155 3.774490 3.310292 2.580920 2.012228 4.534327 4.283007 2.998662 3.246184 2.765237 2.612935 3.106930 3.589230 5.140291 5.289903 4.516265 4.049360 4.881415 5.106645 4.066896 2.578699 2.819746 4.136619 3.434441 3.591071 3.122538 3.765635 2.676951 0.000000 4.393907 2.133893 2.711204 5.125953 4.165961 4.510834 6.553960 5.071572 5.416679 6.050793 4.228390 2.751956 1.102632 4.721468 6.730688 7.286071 6.994748 4.336483 5.203683 6.055943 6.309302 4.691718 5.839561 6.537068 6.544131 6.472188 4.872974 4.816890 3.229503 3.535020 0.000000 4.178273 2.062521 3.788700 5.026123 4.506852 4.793707 6.568597 5.007197 4.798720 6.254533 4.997806 3.340491 1.099047 5.364012 7.015384 7.121542 6.986469 4.117398 5.493748 5.800034 5.568205 3.829721 5.219418 6.948124 6.469947 6.685155 5.527085 5.810270 4.204418 3.183227 1.817905 0.000000 4.863021 2.129124 2.695458 4.575065 4.152161 4.984122 6.067245 4.069117 4.800292 6.455614 5.188486 2.739552 1.102254 4.769686 6.299203 6.573236 6.722700 3.106675 4.303099 4.887306 5.459649 4.002195 5.508457 6.903157 6.715832 7.104314 5.997738 5.717927 4.398324 3.957350 1.797705 1.816910 0.000000 C10H20O3 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 0 168.10519999999997 AuxInfo=1/0/N:7,8,9,10,11,13,5,12,4,6,3,1,2/E:(1,2,3)(4,5)/CRV:8.3,11.1/rA:33OOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s6;s2s3s5;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8724354 0.7419914 0.5505482 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= 7021 NPrTT= 34786 LenC2= 6776 LenP2D= 22942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.29D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.539188596243 -617.672893919882 -0.133705323639 -617.760934243475 -0.088040323594 -616.997380179023 0.763554064453 -617.866049625629 -0.868669446606 -617.924102586484 -0.058052960855 -617.933466208456 -0.009363621972 -617.934325509432 -0.000859300975 -617.934366944632 -0.000041435200 -617.934369754188 -0.000002809556 -617.934301600476 0.000068153712 -617.934301774829 -0.000000174353 -617.934301711886 0.000000062942 -617.934301842498 -0.000000130612 -617.934301851777 -0.000000009279 -617.934301852344 -0.000000000567 -617.934301852360 -0.000000000016 -617.934301852366 -0.000000000006 -617.934301852 18 6.148212907317e+02 -3.312534789419e+03 1.144595952300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108249064. IVT= 108664 IEndB= 108664 NGot= 2818572288 MDV= 2712823245 LenX= 2712823245 LenY= 2712793904 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149981. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.14D-15 1.00D-09 XBig12= 1.28D+02 4.43D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.14D-15 1.00D-09 XBig12= 3.21D+01 1.28D+00. 99 vectors produced by pass 2 Test12= 6.14D-15 1.00D-09 XBig12= 4.14D-02 2.56D-02. 99 vectors produced by pass 3 Test12= 6.14D-15 1.00D-09 XBig12= 7.38D-06 2.26D-04. 42 vectors produced by pass 4 Test12= 6.14D-15 1.00D-09 XBig12= 3.12D-10 1.72D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.00D-09 XBig12= 1.92D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 441 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.949 1.132 117.683 -1.506 -0.649 108.749 193.330 4.918 174.192 4.296 7.981 208.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484.100S Fri Sep 1 21:29:27 2017 -18.82124 -18.76906 -18.73626 -10.03520 -9.96397 -9.96093 -9.92469 -9.92256 -9.88235 -9.88205 -9.88160 -9.88084 -9.87150 -1.01603 -0.93963 -0.91053 -0.75565 -0.70751 -0.67964 -0.63412 -0.61913 -0.61277 -0.60914 -0.52333 -0.51281 -0.49137 -0.45500 -0.43929 -0.43064 -0.41741 -0.40534 -0.39261 -0.38976 -0.37454 -0.36915 -0.35875 -0.35148 -0.34369 -0.33781 -0.33511 -0.32783 -0.32103 -0.31653 -0.31409 -0.30480 -0.28684 -0.28239 -0.27383 -0.27153 -0.25690 -0.23222 -0.20229 -0.05533 0.02095 0.07140 0.07902 0.09041 0.09950 0.10326 0.10934 0.11740 0.12291 0.12939 0.13378 0.14100 0.14418 0.14559 0.15493 0.15682 0.15982 0.17135 0.17452 0.17838 0.18585 0.19077 0.19345 0.19724 0.20656 0.22403 0.22541 0.23814 0.23914 0.24515 0.24995 0.25829 0.26761 0.27355 0.28710 0.28954 0.29738 0.30127 0.31305 0.32740 0.34141 0.35982 0.36622 0.37326 0.38878 0.39681 0.39976 0.40315 0.41666 0.44109 0.45391 0.47457 0.48134 0.50246 0.51490 0.52694 0.53130 0.53989 0.55886 0.59150 0.61101 0.67854 0.70510 0.76102 0.77965 0.79087 0.80351 0.83504 0.84439 0.86238 0.87936 0.89826 0.91147 0.94060 0.95787 0.98190 1.00718 1.01263 1.03354 1.04383 1.05134 1.05835 1.08696 1.09235 1.10503 1.11645 1.12792 1.15143 1.16875 1.17015 1.18771 1.19184 1.20974 1.22282 1.25138 1.27893 1.31605 1.33608 1.36436 1.38444 1.48342 1.72607 1.75509 1.77727 22.40801 22.50104 22.55361 22.56360 22.63457 22.65159 22.65512 22.67285 22.68873 22.70402 41.51353 41.55511 41.56842 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.458426 -0.318514 -0.215852 0.262765 -0.183902 0.243281 -0.735452 -0.735526 -0.722847 -0.724600 -0.730918 0.175784 -0.497399 0.222361 0.209743 0.213321 0.243693 0.221726 0.230680 0.215713 0.192851 0.221264 0.250364 0.202582 0.229612 0.227989 0.235192 0.210496 0.230340 0.359109 0.245389 0.232079 0.247104 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.099318 -0.318514 -0.215852 0.262765 0.038459 0.243281 -0.068695 -0.067407 -0.058369 -0.064417 -0.054890 0.175784 0.227173 0.00000 -2.89375263e-01 -3.02373366e-01 1.13255608e-01 1.27948939e+02 1.13168752e+00 1.17683315e+02 -1.50552312e+00 -6.48967884e-01 1.08748671e+02 -16.7749 -0.0012 -0.0010 -0.0009 6.9394 9.1828 67.4060 71.5919 85.6359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.3631 71.5374 85.6063 96.0922 113.5710 164.5712 186.3392 203.5897 214.8817 229.8507 247.5948 256.9361 274.1342 284.5831 292.4531 304.9554 313.6553 331.7078 351.0729 379.7817 402.8344 410.7152 443.2402 468.2642 520.7845 562.2581 668.1322 703.1521 747.4323 785.2628 798.4971 864.7403 909.1897 919.8264 921.4289 930.3470 944.9780 950.7403 966.3181 998.6181 1025.4687 1030.6774 1111.1679 1112.7809 1137.0571 1146.7375 1148.8729 1192.1147 1206.6810 1221.7632 1231.3503 1273.8017 1308.8018 1367.1682 1376.4830 1377.4970 1383.3164 1392.6164 1408.1248 1421.8916 1446.1470 1450.9244 1454.7013 1463.2034 1465.1158 1466.9824 1470.7627 1472.4617 1479.6342 1485.7850 1497.9789 1501.2600 1644.8348 2972.8863 2978.3810 2979.4912 2982.9568 2996.9335 3007.8249 3010.3344 3061.5639 3066.5202 3071.6756 3073.0649 3076.9747 3087.2085 3095.3373 3109.3378 3111.4489 3112.6578 3117.9869 3149.9663 3451.1623 2.8972 2.7901 1.5944 2.4098 2.9232 2.4944 2.0320 1.2771 1.6614 2.7510 1.2526 1.4138 2.4789 1.9474 1.8605 1.3687 2.8461 2.3687 3.9603 2.3854 2.3656 2.6593 3.3232 2.1303 1.1891 2.5958 6.7544 4.9128 5.5255 3.5499 4.6493 2.4158 2.0753 1.7664 1.8684 1.7160 1.3870 1.5849 4.6785 1.4530 1.4223 1.4891 2.8359 1.2821 1.9184 2.0178 1.5164 2.8096 2.5062 2.7951 2.9504 1.3159 1.4895 1.2702 1.2766 1.3028 1.1954 1.2356 1.1981 1.1738 1.0521 1.0505 1.0517 1.0594 1.0515 1.0514 1.0502 1.0642 1.0523 1.0584 1.0536 1.0555 9.2501 1.0350 1.0383 1.0358 1.0391 1.0369 1.0300 1.0816 1.0990 1.0989 1.0980 1.0988 1.0996 1.1003 1.0992 1.0975 1.0981 1.1047 1.0957 1.1054 1.0651 0.0077 0.0084 0.0069 0.0131 0.0222 0.0398 0.0416 0.0312 0.0452 0.0856 0.0452 0.0550 0.1098 0.0929 0.0938 0.0750 0.1650 0.1536 0.2876 0.2027 0.2262 0.2643 0.3847 0.2752 0.1900 0.4835 1.7765 1.4311 1.8187 1.2897 1.7465 1.0644 1.0108 0.8805 0.9347 0.8751 0.7297 0.8441 2.5739 0.8537 0.8812 0.9320 2.0630 0.9354 1.4613 1.5633 1.1793 2.3525 2.1501 2.4582 2.6357 1.2580 1.5033 1.3988 1.4251 1.4565 1.3478 1.4119 1.3996 1.3983 1.2963 1.3029 1.3113 1.3363 1.3298 1.3331 1.3384 1.3594 1.3573 1.3766 1.3930 1.4016 14.7448 5.3897 5.4265 5.4175 5.4475 5.4873 5.4902 5.7752 6.0691 6.0882 6.1039 6.1136 6.1339 6.1788 6.2048 6.2514 6.2635 6.3061 6.2763 6.4621 7.4745 1.3949 2.4629 0.9934 0.2197 0.2102 0.2625 1.0620 0.9183 0.6262 2.9222 0.5251 1.0241 2.9132 2.0623 3.3312 0.0701 5.1240 0.9372 3.4523 2.8744 0.3442 0.6814 10.8672 19.9929 120.3645 21.5017 3.0055 4.5133 18.0517 8.0999 1.1243 9.1157 20.8185 1.6191 3.2228 7.5293 0.6591 0.5600 44.8400 23.0685 15.5253 10.0242 45.5453 3.2080 19.8920 65.8672 21.5004 55.0302 64.3219 35.6372 40.6404 16.8816 2.7989 29.8266 6.1426 53.7058 34.5902 36.3721 14.5092 27.3811 3.7125 12.6513 0.7236 2.7779 8.8302 5.5373 9.4162 4.1201 9.2052 0.2826 17.6392 22.0090 157.9998 23.1000 32.4403 22.0393 35.2904 17.7737 34.4351 6.6814 16.2943 3.1054 42.0744 63.9268 48.1738 7.2556 53.2119 6.4922 30.3056 30.0860 23.9261 12.3139 74.5252 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.01 0.00 -0.01 0.09 0.02 -0.01 -0.12 0.06 0.01 -0.02 -0.02 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.07 0.08 0.11 0.11 -0.02 -0.18 -0.13 -0.10 -0.01 -0.02 0.02 -0.07 -0.06 -0.03 0.02 -0.01 -0.03 0.03 -0.02 0.16 0.03 -0.03 -0.02 0.00 0.19 0.23 0.10 0.04 0.03 0.04 0.05 0.04 0.30 0.07 -0.11 -0.26 0.19 0.06 -0.19 0.13 -0.01 -0.20 -0.13 -0.11 -0.01 -0.17 -0.16 -0.10 -0.18 -0.11 0.08 -0.02 -0.08 -0.06 0.00 0.10 -0.01 -0.03 0.04 -0.17 -0.07 -0.03 0.02 -0.08 -0.01 0.01 -0.05 -0.06 0.04 0.04 0.02 0.02 0.03 0.07 -0.11 -0.03 0.35 0.00 -0.05 0.11 0.21 -0.01 0.05 -0.06 0.05 -0.11 0.05 -0.05 0.17 0.00 -0.03 0.00 0.02 0.00 0.00 -0.01 0.01 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