Gaussian 09 GINC-KIMIK2063 CBGUSER 000114917 EM64L-G09RevD.01 22-Aug-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 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,16,14,11,17,15,12,9,6,5,8,4,13,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s6;s2s4;s5;s8;s3s8s10;s9s11;s9;s6;s1s12;s15;s16s18;s12;s15;s11;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22732.inp" -scrdir="/scratch/" chk=000114917.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114917 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 7 17 10 13 5 6 10 7 11 9 16 8 12 13 14 15 13 14 22 17 20 23 18 21 19 24 25 19 26 27 28 29 30 31 32 33 1.3562 1.3643 1.2209 1.2229 1.4223 1.4342 1.5211 1.4462 1.3926 1.4232 1.4209 1.3694 1.4094 1.4332 1.4005 1.4054 1.5237 1.3896 1.087 1.38 1.4734 1.0872 1.3901 1.4997 1.3987 1.0839 1.0806 1.3843 1.0864 1.0863 1.0948 1.095 1.0948 1.0952 1.0961 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 5 5 6 4 4 7 4 4 9 1 1 5 7 7 12 6 6 14 2 2 4 5 5 14 8 8 17 3 3 8 9 9 11 9 9 18 6 6 19 1 1 12 15 15 19 16 16 18 12 12 12 28 28 29 15 15 15 31 31 32 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 6 10 10 7 11 11 9 16 16 5 8 8 12 13 13 14 15 15 4 13 13 14 22 22 17 20 20 8 10 10 11 23 23 18 21 21 19 24 24 12 25 25 19 26 26 18 27 27 28 29 30 29 30 30 31 32 33 32 33 33 105.8083 120.0696 117.4928 122.4376 118.2435 120.3898 121.3667 117.7894 126.2167 115.9939 121.447 111.1438 127.4092 106.5031 118.939 134.5579 120.5939 120.841 118.5651 124.5133 115.3446 120.142 119.9179 121.3084 118.7736 105.6167 127.7746 126.6087 123.91 118.3168 117.7731 121.2394 122.3508 116.4099 121.2065 122.4519 116.3416 122.5011 121.8931 115.6057 110.9281 115.2872 133.7847 119.4039 121.5206 119.0754 120.0535 119.8436 120.1029 110.5961 111.5352 110.5965 107.8441 108.3104 107.8339 110.6786 112.051 110.6786 106.6889 109.8959 106.6948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 17 17 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 16 16 4 4 9 9 1 1 5 5 7 7 13 13 7 7 12 12 6 6 15 15 6 6 14 14 2 2 4 4 5 5 22 22 8 8 20 20 8 8 8 17 17 17 9 9 21 21 9 9 9 18 18 18 6 6 24 24 15 15 26 26 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 7 7 17 17 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 16 16 16 16 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 20 20 18 18 18 18 21 21 21 21 21 21 19 19 19 19 19 19 19 19 5 8 12 25 7 11 7 11 9 16 9 16 2 13 2 13 1 8 1 8 14 22 14 22 14 15 14 15 19 24 19 24 12 13 12 13 17 20 17 20 3 10 3 10 11 23 11 23 18 21 18 21 3 8 3 8 9 23 9 23 1 25 1 25 28 29 30 28 29 30 19 26 19 26 31 32 33 31 32 33 18 27 18 27 16 27 16 27 179.955 -0.0105 -0.0024 -179.9973 179.9089 -0.0695 -0.1499 179.8716 0.0841 -179.8879 -179.8541 0.174 -179.6337 0.2695 0.3059 -179.7909 -179.9733 -0.0139 0.005 179.9644 0.0147 -179.9944 -179.9631 0.0278 -0.0467 179.9773 179.9281 -0.0479 -179.985 0.0458 0.0426 -179.9265 0.0189 -179.9786 -179.944 0.0585 -0.0193 179.9818 179.9776 -0.0214 -179.847 0.0661 0.1565 -179.9305 -0.0069 -179.9917 179.9696 -0.0151 0.0195 -179.9455 -179.957 0.078 -0.3983 179.6837 179.69 -0.2281 0.0238 -179.9905 -179.9673 0.0183 0.0136 -179.9928 -179.9874 0.0062 59.97 179.9842 -60.0141 -120.0287 -0.0145 119.9872 0.0177 -179.9936 179.9848 -0.0264 61.0047 179.9558 -61.0857 -118.962 -0.0109 118.9476 -0.0076 -179.9975 179.9633 -0.0266 -0.0236 179.9663 179.9874 -0.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 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= 11325 NPrTT= 59130 LenC2= 9922 LenP2D= 32659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.00D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00471 0.00769 0.00773 0.01118 0.01142 0.01373 0.01562 0.01573 0.01662 0.01736 0.01793 0.01873 0.01910 0.01942 0.01971 0.01979 0.02060 0.02107 0.02147 0.02151 0.02193 0.02207 0.02208 0.02226 0.02260 0.02311 0.07056 0.07240 0.07325 0.07448 0.13054 0.15219 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16103 0.16138 0.21744 0.22247 0.22492 0.24039 0.24231 0.24358 0.24573 0.24987 0.25000 0.25000 0.25000 0.25000 0.25099 0.27047 0.28679 0.29538 0.32485 0.32855 0.34137 0.34192 0.34220 0.34248 0.34263 0.34274 0.35058 0.35164 0.35182 0.35241 0.35502 0.35589 0.35657 0.35977 0.38041 0.39717 0.40179 0.40433 0.41332 0.42264 0.43308 0.44496 0.45057 0.45401 0.45543 0.46539 0.47463 0.47904 0.50702 0.52982 0.59262 0.87246 0.93331 RFO step: Lambda=-4.47076656D-06. 1 2 3 0.00149017 0.00000562 0.00000000 0.00000378 0.00000271 0.00000271 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.63871 2.68780 2.39067 2.38833 2.69916 2.75335 2.84014 2.73283 2.69490 2.76011 2.71407 2.63205 2.75256 2.75244 2.70647 2.73441 2.99665 2.62855 2.06674 2.61724 2.83974 2.06745 2.64439 2.87108 2.63889 2.05917 2.05253 2.69458 2.07140 2.07073 2.08721 2.08444 2.08720 2.09105 2.08339 2.09105 1.85033 2.07370 2.06940 2.14009 2.06837 2.11807 2.09675 2.07845 2.14886 2.05588 2.14260 1.91395 2.22664 1.88556 2.07886 2.31876 2.07858 2.10737 2.09723 2.16877 2.01646 2.09795 2.09482 2.07458 2.11379 1.83640 2.21862 2.22817 2.17386 2.08418 2.02514 2.12275 2.07977 2.08066 2.07262 2.11524 2.09533 2.10326 2.07661 2.10331 1.93854 2.01188 2.33277 2.10976 2.08600 2.08743 2.11748 2.08290 2.08280 1.93300 1.94609 1.93295 1.89753 1.85388 1.89757 1.95374 1.92694 1.95373 1.87688 1.87199 1.87687 3.14150 0.00032 -0.00013 3.14136 -3.14153 -0.00027 -0.00027 3.14100 0.00007 -3.14124 -3.14118 0.00069 -3.13878 0.00268 0.00248 -3.13925 3.14098 -0.00111 -0.00029 3.14081 0.00022 -3.14133 3.14149 -0.00006 0.00015 -3.14142 3.14148 -0.00009 3.14126 -0.00054 -0.00006 3.14133 -0.00038 3.14095 -3.14153 -0.00020 0.00029 -3.14144 -3.14099 0.00046 3.14104 0.00257 -0.00089 -3.13936 -0.00020 3.14134 3.14137 -0.00027 0.00015 -3.14150 -3.14143 0.00011 -0.00101 3.13763 3.14071 -0.00384 0.00002 -3.14153 3.14157 0.00002 -0.00009 -3.14156 -3.14155 0.00017 1.02586 3.14138 -1.02628 -2.11590 -0.00038 2.11514 -0.00005 3.14157 -3.14159 0.00003 1.05106 3.14137 -1.05151 -2.09059 -0.00028 2.09002 0.00016 -3.14142 -3.14123 0.00038 -0.00010 3.14148 3.14146 -0.00014 -0.00023 0.00046 -0.00024 -0.00082 0.00011 0.00005 0.00001 0.00003 -0.00017 -0.00046 0.00006 -0.00011 -0.00023 0.00000 -0.00009 -0.00017 -0.00015 0.00005 0.00000 -0.00006 0.00001 -0.00003 -0.00002 -0.00007 0.00001 -0.00002 -0.00007 -0.00002 -0.00003 -0.00005 -0.00003 -0.00006 -0.00003 -0.00002 -0.00003 -0.00002 -0.00039 -0.00008 -0.00007 0.00015 0.00002 0.00000 -0.00002 0.00002 -0.00007 0.00005 -0.00030 0.00035 -0.00005 -0.00006 0.00006 0.00000 0.00013 0.00005 -0.00018 0.00011 -0.00016 0.00005 -0.00002 0.00004 -0.00002 -0.00001 -0.00025 0.00026 0.00009 -0.00009 0.00000 -0.00006 0.00011 -0.00005 0.00003 0.00007 -0.00010 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0.00120 0.00010 0.00000 -0.00103 -0.00113 -0.00056 -0.00539 0.00057 -0.00426 0.00138 0.00191 0.00078 0.00130 -0.00026 -0.00027 0.00037 0.00035 -0.00018 -0.00008 -0.00009 0.00001 0.00018 0.00012 0.00008 0.00003 0.00131 0.00138 0.00084 0.00091 -0.00106 -0.00050 -0.00114 -0.00058 0.00613 -0.00556 0.00622 -0.00547 0.00004 0.00023 -0.00005 0.00013 -0.00008 -0.00011 0.00001 -0.00001 -0.00759 0.00346 -0.00317 0.00788 0.00017 -0.00001 0.00019 0.00000 0.00045 0.00043 -0.00012 -0.00014 -0.00046 -0.00031 -0.00016 0.00023 0.00038 0.00053 0.00007 0.00000 0.00010 0.00002 0.00047 0.00012 -0.00021 0.00044 0.00010 -0.00024 -0.00010 -0.00014 -0.00004 -0.00009 0.00002 0.00006 0.00009 0.00014 2.63839 2.68948 2.39041 2.38697 2.69953 2.75338 2.83959 2.73314 2.69451 2.75815 2.71431 2.63119 2.75207 2.75204 2.70616 2.73391 2.99610 2.62852 2.06664 2.61667 2.83973 2.06725 2.64421 2.87084 2.63882 2.05914 2.05231 2.69444 2.07120 2.07045 2.08699 2.08404 2.08700 2.09088 2.08314 2.09088 1.84899 2.07333 2.06900 2.14086 2.06841 2.11808 2.09670 2.07853 2.14833 2.05632 2.14150 1.91513 2.22655 1.88533 2.07894 2.31891 2.07931 2.10737 2.09651 2.16941 2.01552 2.09825 2.09482 2.07459 2.11378 1.83656 2.21703 2.22959 2.17418 2.08375 2.02522 2.12231 2.08051 2.08037 2.07264 2.11579 2.09475 2.10314 2.07651 2.10354 1.93876 2.00924 2.33518 2.10995 2.08643 2.08680 2.11695 2.08378 2.08246 1.93277 1.94673 1.93279 1.89743 1.85383 1.89743 1.95371 1.92768 1.95369 1.87623 1.87256 1.87624 3.14092 -0.00069 0.00019 -3.14149 3.14115 -0.00015 0.00032 -3.14098 0.00017 -3.14124 3.14098 -0.00043 -3.13933 -0.00270 0.00305 3.13968 -3.14082 0.00080 0.00049 -3.14108 -0.00003 3.14159 -3.14133 0.00029 -0.00002 -3.14150 3.14140 -0.00008 3.14143 -0.00042 0.00002 3.14135 0.00093 -3.14086 -3.14069 0.00071 -0.00078 3.14124 3.14105 -0.00012 -3.13601 -0.00299 0.00533 3.13836 -0.00016 3.14157 3.14132 -0.00014 0.00006 3.14157 -3.14141 0.00010 -0.00860 3.14109 3.13753 0.00404 0.00019 -3.14154 -3.14143 0.00002 0.00036 -3.14113 3.14152 0.00004 1.02540 3.14107 -1.02644 -2.11567 -0.00001 2.11567 0.00002 3.14157 -3.14149 0.00005 1.05152 3.14149 -1.05173 -2.09015 -0.00018 2.08978 0.00006 -3.14157 -3.14127 0.00029 -0.00008 3.14154 3.14156 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000820 0.000113 0.009809 0.001492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.869012e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 7 17 10 13 5 6 10 7 11 9 16 8 12 13 14 15 13 14 22 17 20 23 18 21 19 24 25 19 26 27 28 29 30 31 32 33 1.3963 1.4223 1.2651 1.2639 1.4283 1.457 1.5029 1.4462 1.4261 1.4606 1.4362 1.3928 1.4566 1.4565 1.4322 1.447 1.5858 1.391 1.0937 1.385 1.5027 1.094 1.3993 1.5193 1.3964 1.0897 1.0862 1.4259 1.0961 1.0958 1.1045 1.103 1.1045 1.1065 1.1025 1.1065 -DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 5 5 6 4 4 7 4 4 9 1 1 5 7 7 12 6 6 14 2 2 4 5 5 14 8 8 17 3 3 8 9 9 11 9 9 18 6 6 19 1 1 12 15 15 19 16 16 18 12 12 12 28 28 29 15 15 15 31 31 32 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 6 10 10 7 11 11 9 16 16 5 8 8 12 13 13 14 15 15 4 13 13 14 22 22 17 20 20 8 10 10 11 23 23 18 21 21 19 24 24 12 25 25 19 26 26 18 27 27 28 29 30 29 30 30 31 32 33 32 33 33 106.016 118.814 118.5679 122.6181 118.5089 121.3564 120.1347 119.0863 123.1205 117.7932 122.7619 109.6612 127.5768 108.0347 119.11 132.8554 119.0941 120.7432 120.1626 124.2614 115.5348 120.2038 120.0243 118.8647 121.111 105.2181 127.1175 127.6645 124.553 119.4146 116.0322 121.6249 119.1623 119.2128 118.7523 121.1942 120.0534 120.5079 118.9811 120.511 111.07 115.2723 133.6577 120.8804 119.5189 119.6008 121.3229 119.3413 119.3358 110.7528 111.5026 110.75 108.7206 106.2193 108.7225 111.9412 110.4058 111.9402 107.5371 107.257 107.537 -DE/DX = -0.0004|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 17 17 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 16 16 4 4 9 9 1 1 5 5 7 7 13 13 7 7 12 12 6 6 15 15 6 6 14 14 2 2 4 4 5 5 22 22 8 8 20 20 8 8 8 17 17 17 9 9 21 21 9 9 9 18 18 18 6 6 24 24 15 15 26 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 7 7 17 17 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 16 16 16 16 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 20 20 18 18 18 18 21 21 21 21 21 21 19 19 19 19 19 19 19 5 8 12 25 7 11 7 11 9 16 9 16 2 13 2 13 1 8 1 8 14 22 14 22 14 15 14 15 19 24 19 24 12 13 12 13 17 20 17 20 3 10 3 10 11 23 11 23 18 21 18 21 3 8 3 8 9 23 9 23 1 25 1 25 28 29 30 28 29 30 19 26 19 26 31 32 33 31 32 33 18 27 18 27 16 27 16 179.9944 0.0183 -0.0077 -180.0135 180.0034 -0.0152 -0.0153 -180.0339 0.0043 -179.9798 180.0237 0.0396 -179.8387 0.1537 0.1419 180.1343 -180.0351 -0.0635 -0.0168 -180.0451 0.0128 180.0153 -180.0061 -0.0036 0.0088 -179.9901 179.9937 -0.0051 179.9807 -0.0309 -0.0036 179.9848 -0.022 -180.0369 -179.9966 -0.0116 0.0165 180.0085 180.0343 0.0264 -180.0316 0.1472 -0.0511 180.1278 -0.0117 179.9857 179.9872 -0.0154 0.0084 180.0052 -179.9904 0.0064 -0.0578 179.7731 179.9492 -0.2199 0.001 -179.9963 -180.0015 0.0012 -0.0053 -179.9981 180.0027 0.01 58.7775 179.9877 -58.8016 -121.2322 -0.022 121.1886 -0.0031 179.9987 -180.0 0.0019 60.2211 179.9873 -60.2473 -119.7822 -0.016 119.7494 0.009 -179.9902 -179.9791 0.0216 -0.0056 179.9936 179.9925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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|-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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,16,14,11,17,15,12,9,6,5,8,4,13,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s6;s2s4;s5;s8;s3s8s10;s9s11;s9;s6;s1s12;s15;s16s18;s12;s15;s11;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.376759 0.000000 4.594299 2.626576 0.000000 3.714690 2.430790 3.734273 0.000000 2.444828 3.657347 4.165143 1.422331 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0.20648 0.52056 0.21897 0.51304 0.18583 0.51414 0.20633 0.52119 0.23165 0.51980 0.24068 0.50926 0.23890 0.51409 0.26350 0.50927 0.23883 0.51271 0.25461 0.51536 0.23614 0.51270 0.25468 -1.5887 5.5869 0.0104 5.8084 -93.8046 -126.0805 -121.9996 9.2857 -0.0125 -0.0455 20.1569 -12.1189 -8.0380 9.2857 -0.0125 -0.0455 0.0734 50.3861 -0.0623 -37.0986 37.1706 0.0414 13.4500 -8.0982 0.1373 0.1168 -5786.1424 -1914.4619 -139.9836 214.0618 -0.1556 163.1422 -0.3924 0.0296 0.1384 -1343.0958 -1183.3423 -337.1692 0.0116 -0.2513 -16.4531 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,16,14,11,17,15,12,9,6,5,8,4,13,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s6;s2s4;s5;s8;s3s8s10;s9s11;s9;s6;s1s12;s15;s16s18;s12;s15;s11;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.489081 0.000000 4.689768 2.752096 0.000000 3.770474 2.449502 3.812605 0.000000 2.495326 3.699917 4.248606 1.428333 0.000000 4.977907 3.006017 5.057538 1.457008 2.483757 0.000000 1.396343 4.099846 3.636690 2.470483 1.446154 3.800823 0.000000 2.280012 3.698449 2.409757 2.981109 2.547151 4.437107 1.392823 0.000000 5.189669 4.459279 6.319028 2.515001 2.855557 1.460588 4.301706 5.270063 0.000000 4.230128 1.265087 2.465877 1.502937 2.520328 2.596622 2.837706 2.581367 3.914947 0.000000 2.918324 4.929348 5.671927 2.488714 1.426079 2.873241 2.489133 3.812019 2.464791 3.845407 0.000000 2.314644 5.058765 3.164160 4.396565 3.719684 5.842792 2.306035 1.456591 6.553755 4.011605 4.758491 0.000000 3.647771 2.417559 1.263852 2.677950 2.985984 4.033840 2.456683 1.456529 5.189950 1.585759 4.408366 2.670038 0.000000 4.309062 5.216307 6.536389 2.865364 2.439998 2.493761 3.760156 4.983119 1.432204 4.366861 1.390970 6.063378 5.303105 0.000000 6.601410 5.428104 7.579210 3.846367 4.302348 2.527419 5.748446 6.696736 1.446986 5.123045 3.778312 7.997660 6.513978 2.495503 0.000000 6.283506 2.834270 5.409666 2.544093 3.822279 1.436225 5.013803 5.388626 2.480390 3.052553 4.308034 6.841099 4.636252 3.788236 2.870088 0.000000 1.422324 5.927728 4.433945 4.701391 3.644850 6.052161 2.251380 2.258080 6.463545 4.745673 4.305345 1.384984 3.698726 5.689834 7.898852 7.243095 0.000000 7.576515 5.285809 7.758216 4.323169 5.138227 2.866890 6.554834 7.299805 2.449478 5.313476 4.914059 8.689651 6.842880 3.760426 1.399349 2.460398 8.782739 0.000000 7.436898 4.155488 6.793041 3.811010 4.941915 2.459493 6.243924 6.736474 2.827585 4.448695 5.122038 8.180420 6.031537 4.259752 2.457561 1.396441 8.493195 1.425910 0.000000 3.775698 5.734730 3.270155 5.608494 5.130598 7.064635 3.764805 2.649828 7.913561 4.907494 6.242202 1.502727 3.356611 7.521599 9.344721 7.907713 2.592260 9.931458 9.286916 0.000000 7.262362 6.896562 8.901967 5.099098 5.238238 3.925748 6.645317 7.756007 2.584450 6.481675 4.344113 8.947812 7.771436 2.954157 1.519311 4.389251 8.642611 2.529024 3.848343 10.368206 0.000000 2.556660 5.857112 6.225977 3.466547 2.176155 3.966704 2.696019 4.088638 3.460633 4.696323 1.093672 4.729561 4.977596 2.168637 4.662845 5.401697 3.973642 5.888543 6.190392 6.230954 4.971790 0.000000 4.948713 6.297400 7.601892 3.959379 3.428707 3.484068 4.635827 5.932929 2.185222 5.460579 2.148758 6.904649 6.358082 1.094045 2.708553 4.662538 6.366889 4.099622 4.891989 8.390767 2.551766 2.490092 0.000000 6.511262 2.062190 4.794118 2.773193 4.187655 2.183272 5.155131 5.242094 3.469682 2.696660 4.959026 6.690654 4.238135 4.670225 3.959704 1.089667 7.292915 3.448660 2.163913 7.590578 5.478788 6.035843 5.619908 0.000000 2.126452 7.013824 5.426375 5.719736 4.569498 7.026524 3.249813 3.337355 7.315005 5.829403 5.018162 2.274839 4.766183 6.406797 8.727662 8.263509 1.086152 9.689740 9.481331 3.079610 9.351333 4.483724 6.960587 8.355282 0.000000 8.622579 6.275991 8.812247 5.419259 6.208568 3.962810 7.634198 8.395771 3.447444 6.382050 5.890317 9.783153 7.924213 4.651828 2.161297 3.443712 9.852752 1.096135 2.186051 11.027441 2.724359 6.814443 4.807255 4.341575 10.742763 0.000000 8.407902 4.544380 7.280557 4.696914 5.923285 3.449115 7.163265 7.524837 3.923317 5.090562 6.194815 8.980527 6.668147 5.355504 3.440494 2.156480 9.397946 2.182879 1.095781 9.994007 4.711301 7.270359 5.969165 2.486668 10.412692 2.504203 0.000000 4.372723 5.610014 3.055908 5.769540 5.456705 7.199049 4.187096 2.976923 8.141021 4.918182 6.640761 2.157394 3.372521 7.861059 9.545455 7.930940 3.309480 10.043246 9.315635 1.104503 10.634308 6.720533 8.770768 7.528422 3.839057 11.132122 9.960703 0.000000 4.130098 6.816969 4.371083 6.522564 5.881128 7.977182 4.453095 3.542338 8.719353 5.941496 6.852321 2.165644 4.419530 8.189985 10.163277 8.899181 2.754205 10.835405 10.264283 1.103036 11.097642 6.678861 8.981151 8.635473 2.830809 11.930604 11.009581 1.794061 0.000000 4.372548 5.612485 3.056186 5.770101 5.456823 7.199552 4.187194 2.977022 8.141207 4.919447 6.640613 2.157357 3.372509 7.860992 9.545605 7.931621 3.309223 10.043555 9.316168 1.104501 10.634258 6.720160 8.770576 7.529408 3.838715 11.132394 9.961311 1.766730 1.794080 0.000000 7.124869 7.261815 9.106099 5.325471 5.285861 4.297599 6.631584 7.805464 2.918555 6.747556 4.266201 8.921149 7.942151 2.952405 2.188397 4.916254 8.519106 3.269745 4.506106 10.365436 1.106534 4.757482 2.363499 5.987739 9.164889 3.495997 5.395006 10.595023 11.040608 10.742412 0.000000 8.347507 7.561971 9.741779 5.982433 6.258151 4.693428 7.683172 8.744997 3.492427 7.288451 5.430032 9.977202 8.658935 4.039118 2.166059 4.873699 9.718440 2.610584 4.035160 11.375984 1.102481 6.074271 3.643950 5.939488 10.443845 2.336933 4.699072 11.611764 12.135161 11.611775 1.781873 0.000000 7.125122 7.262834 9.105600 5.325609 5.285954 4.297747 6.631693 7.805335 2.918713 6.747830 4.266372 8.921137 7.941669 2.952654 2.188386 4.916275 8.519276 3.269547 4.505954 10.365336 1.106536 4.757690 2.363935 5.987851 9.165173 3.495694 5.394752 10.742365 11.040642 10.594664 1.781940 1.781873 0.000000 0.6968906 0.2007522 0.1561609 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= 226 227 227 227 227 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 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= 11325 NPrTT= 59130 LenC2= 9874 LenP2D= 32356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.17D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -917.224475171511 -917.250452071264 -0.025976899753 -916.913875201244 0.336576870020 -917.364316143934 -0.450440942690 -917.489190208671 -0.124874064737 -917.487958932041 0.001231276630 -917.547321050773 -0.059362118732 -917.580279022432 -0.032957971659 -917.581388594951 -0.001109572519 -917.581620909294 -0.000232314343 -917.581642690961 -0.000021781667 -917.581643714567 -0.000001023606 -917.581703042916 -0.000059328349 -917.581703096962 -0.000000054046 -917.581703282310 -0.000000185348 -917.581703429893 -0.000000147582 -917.581703470502 -0.000000040610 -917.581703471568 -0.000000001066 -917.581703471677 -0.000000000108 -917.581703471678 -0.000000000002 -917.581703472 20 9.147225835168e+02 -5.227160004670e+03 1.850854400697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.25047843e-01 2.19805542e+00 4.10869615e-03 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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.020597683 0.026313365 -0.000011519 -0.027374310 -0.058100759 -0.000264563 0.038996011 -0.050929015 0.000111684 0.018288892 -0.014238231 0.000010901 0.010912411 -0.019351537 0.000025639 0.002859262 -0.009774082 -0.000007194 -0.043314142 -0.003644287 -0.000094677 -0.011233624 -0.002671859 -0.000087218 -0.006397784 0.007315535 0.000017796 -0.010996949 0.056914419 0.000101412 -0.014333305 0.020617489 0.000016117 0.024067055 0.010355132 0.000018392 -0.008882519 0.031401595 0.000162255 0.019062162 0.020149412 -0.000045893 -0.036661217 0.000157531 -0.000039423 -0.001556617 -0.022056351 0.000070693 0.035393069 0.004675333 0.000047672 -0.009710326 0.011289779 -0.000027579 0.019737561 -0.017069047 0.000042960 0.011080536 -0.002020158 -0.000002451 -0.001595198 0.005590728 0.000033107 0.005347235 0.002542333 -0.000007070 -0.006621528 0.000652990 -0.000004429 0.009348864 -0.000867936 -0.000071482 0.004616054 0.001198622 0.000003803 -0.005986427 0.003642738 -0.000006412 -0.001113557 -0.006197954 0.000016320 0.001332713 -0.006279095 -0.002912980 0.004369048 0.003721690 -0.000008547 0.001311619 -0.006290512 0.002938146 0.001348279 0.008173242 -0.003282021 -0.003027625 -0.003400686 0.000013831 0.001332037 0.008179578 0.003242731 0.058100759 0.015531382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.606299309325 -917.606326078575 -0.000026769250 -917.606311461719 0.000014616856 -917.606331532908 -0.000020071188 -917.606332280647 -0.000000747739 -917.606332440736 -0.000000160089 -917.606332450341 -0.000000009605 -917.606332452491 -0.000000002150 -917.606332452975 -0.000000000484 -917.606332453013 -0.000000000038 -917.606332453036 -0.000000000023 -917.606332453 11 9.131842757821e+02 -5.177419172389e+03 1.826956602916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.25211 0.50492 0.24212 0.51028 0.26988 0.50492 0.24211 0.50788 0.25791 0.51180 0.24511 0.50788 0.25790 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 C C C C C C C C H H H H H H H H H H H H -0.227520 -0.166351 -0.138935 0.119159 0.428159 0.245827 0.074618 -0.017232 0.223478 -0.121252 -0.483162 0.324294 -0.181652 -0.417167 0.331957 -0.390047 -0.324666 -0.457361 -0.238867 -0.778240 -0.834819 0.273802 0.256048 0.313197 0.279133 0.237753 0.232571 0.252963 0.219838 0.252962 0.234207 0.243086 0.234220 0.00000 -6.70720130e-01 2.26532439e+00 -7.05027746e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7048 5.7579 -0.0002 6.0050 -91.6577 -126.7777 -123.2990 8.8462 -0.0150 -0.0060 22.2538 -12.8662 -9.3876 8.8462 -0.0150 -0.0060 7.0554 53.8186 -0.2343 -40.0894 42.2233 -0.1131 13.4565 -8.1957 -0.1011 0.0674 -5859.3570 -1987.2820 -142.5829 218.3912 -0.6953 169.3687 0.4715 -0.4152 0.5198 -1372.5196 -1226.4541 -350.5255 0.1655 -0.4175 -13.8503 0 -917.6063325 9.141E-9 2.269E-4 16.5451567,-9.5657291,-6.9794276,6.5769279,-0.0111551,-0.0044765 C01 [X(C18H12O3)] -0.6707201 2.2653244 -0.0000705 @ -0.000839676 0.000399943 -0.000032506 0.000191684 0.000193719 -0.000009186 -0.000539627 0.000622491 0.000120550 -0.000044888 -0.000230483 -0.000038428 -0.000103070 0.000297096 -0.000002316 -0.000368824 0.000549207 0.000010890 0.000710166 -0.000017453 0.000046397 -0.000019666 -0.000037098 0.000084858 0.000323326 -0.000475406 0.000003749 0.000008642 -0.000114877 0.000145769 0.000191512 -0.000138425 0.000003420 -0.000129856 0.000227154 0.000033062 0.000450214 -0.000697285 -0.000356321 -0.000328589 -0.000003648 -0.000005409 0.000242064 0.000146372 -0.000001402 0.000068087 -0.000022944 -0.000000693 0.000585004 -0.000580292 -0.000008373 -0.000038236 0.000101862 -0.000005976 -0.000046501 -0.000141927 0.000003388 -0.000065302 -0.000136693 -0.000000260 0.000036343 -0.000076274 0.000002855 -0.000029436 0.000011128 0.000001334 0.000078587 0.000010591 0.000003048 -0.000027432 0.000008537 0.000000994 -0.000255189 0.000119992 -0.000000767 0.000033617 -0.000050317 0.000002069 -0.000010227 0.000063847 -0.000003965 0.000004252 0.000034738 0.000016343 -0.000020800 -0.000057041 0.000002506 0.000010096 0.000032456 -0.000015258 -0.000041385 -0.000044095 -0.000016270 0.000015294 0.000048396 0.000000291 -0.000040186 -0.000043272 0.000015608 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,16,14,11,17,15,12,9,6,5,8,4,13,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s6;s2s4;s5;s8;s3s8s10;s9s11;s9;s6;s1s12;s15;s16s18;s12;s15;s11;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000114917 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,16,14,11,17,15,12,9,6,5,8,4,13,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s6;s2s4;s5;s8;s3s8s10;s9s11;s9;s6;s1s12;s15;s16s18;s12;s15;s11;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23225.inp" -scrdir="/scratch/" chk=000114917-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114917 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000823 0.000226 0.007895 0.001768 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.959767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1519.6719941712 234 552 234 72 72 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,16,14,11,17,15,12,9,6,5,8,4,13,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s6;s2s4;s5;s8;s3s8s10;s9s11;s9;s6;s1s12;s15;s16s18;s12;s15;s11;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.489081 0.000000 4.689768 2.752096 0.000000 3.770475 2.449502 3.812605 0.000000 2.495326 3.699917 4.248606 1.428333 0.000000 4.977907 3.006016 5.057538 1.457008 2.483757 0.000000 1.396344 4.099845 3.636690 2.470483 1.446154 3.800823 0.000000 2.280012 3.698449 2.409758 2.981109 2.547151 4.437107 1.392822 0.000000 5.189668 4.459279 6.319028 2.515001 2.855557 1.460588 4.301705 5.270062 0.000000 4.230128 1.265087 2.465877 1.502937 2.520328 2.596622 2.837705 2.581367 3.914947 0.000000 2.918324 4.929348 5.671927 2.488714 1.426079 2.873241 2.489133 3.812018 2.464791 3.845407 0.000000 2.314644 5.058765 3.164161 4.396565 3.719684 5.842792 2.306035 1.456591 6.553754 4.011604 4.758490 0.000000 3.647772 2.417559 1.263853 2.677951 2.985984 4.033840 2.456683 1.456529 5.189950 1.585759 4.408366 2.670038 0.000000 4.309062 5.216306 6.536388 2.865363 2.439997 2.493760 3.760156 4.983118 1.432203 4.366860 1.390969 6.063377 5.303104 0.000000 6.601410 5.428104 7.579210 3.846367 4.302348 2.527419 5.748445 6.696736 1.446987 5.123045 3.778312 7.997659 6.513978 2.495503 0.000000 6.283506 2.834270 5.409667 2.544092 3.822278 1.436225 5.013802 5.388626 2.480389 3.052553 4.308034 6.841098 4.636252 3.788235 2.870088 0.000000 1.422325 5.927727 4.433945 4.701391 3.644850 6.052161 2.251380 2.258079 6.463544 4.745673 4.305345 1.384983 3.698726 5.689834 7.898852 7.243095 0.000000 7.576514 5.285809 7.758216 4.323169 5.138226 2.866890 6.554833 7.299805 2.449478 5.313476 4.914059 8.689650 6.842880 3.760426 1.399349 2.460398 8.782739 0.000000 7.436898 4.155488 6.793042 3.811009 4.941915 2.459493 6.243924 6.736474 2.827585 4.448695 5.122038 8.180420 6.031537 4.259752 2.457562 1.396441 8.493195 1.425909 0.000000 3.775698 5.734730 3.270155 5.608495 5.130598 7.064635 3.764805 2.649828 7.913561 4.907495 6.242202 1.502727 3.356611 7.521598 9.344721 7.907713 2.592259 9.931458 9.286916 0.000000 7.262362 6.896562 8.901968 5.099098 5.238237 3.925748 6.645317 7.756007 2.584450 6.481674 4.344113 8.947811 7.771436 2.954157 1.519310 4.389251 8.642611 2.529024 3.848342 10.368206 0.000000 2.556659 5.857111 6.225977 3.466547 2.176155 3.966703 2.696019 4.088637 3.460633 4.696323 1.093672 4.729560 4.977596 2.168637 4.662845 5.401696 3.973642 5.888543 6.190392 6.230954 4.971790 0.000000 4.948712 6.297399 7.601892 3.959378 3.428706 3.484067 4.635827 5.932929 2.185221 5.460578 2.148757 6.904648 6.358081 1.094046 2.708553 4.662537 6.366888 4.099622 4.891989 8.390766 2.551766 2.490091 0.000000 6.511262 2.062190 4.794118 2.773193 4.187654 2.183272 5.155130 5.242094 3.469682 2.696660 4.959026 6.690654 4.238135 4.670225 3.959705 1.089667 7.292915 3.448659 2.163914 7.590578 5.478787 6.035843 5.619907 0.000000 2.126452 7.013823 5.426375 5.719736 4.569498 7.026524 3.249813 3.337355 7.315004 5.829403 5.018162 2.274838 4.766182 6.406797 8.727662 8.263508 1.086152 9.689740 9.481331 3.079609 9.351333 4.483724 6.960586 8.355282 0.000000 8.622579 6.275990 8.812247 5.419258 6.208568 3.962810 7.634198 8.395771 3.447445 6.382049 5.890317 9.783153 7.924213 4.651829 2.161297 3.443712 9.852752 1.096136 2.186051 11.027441 2.724359 6.814443 4.807255 4.341575 10.742763 0.000000 8.407903 4.544380 7.280558 4.696914 5.923286 3.449115 7.163265 7.524838 3.923318 5.090562 6.194815 8.980527 6.668147 5.355504 3.440494 2.156481 9.397946 2.182879 1.095782 9.994008 4.711301 7.270359 5.969165 2.486668 10.412693 2.504203 0.000000 4.372723 5.610015 3.055909 5.769541 5.456706 7.199050 4.187097 2.976923 8.141021 4.918182 6.640761 2.157395 3.372521 7.861059 9.545455 7.930941 3.309480 10.043246 9.315636 1.104503 10.634308 6.720533 8.770767 7.528422 3.839056 11.132123 9.960704 0.000000 4.130098 6.816969 4.371083 6.522564 5.881128 7.977181 4.453095 3.542338 8.719352 5.941495 6.852321 2.165644 4.419530 8.189985 10.163277 8.899180 2.754205 10.835405 10.264283 1.103035 11.097641 6.678860 8.981150 8.635472 2.830808 11.930604 11.009581 1.794060 0.000000 4.372549 5.612485 3.056185 5.770101 5.456823 7.199552 4.187194 2.977022 8.141207 4.919447 6.640613 2.157358 3.372509 7.860991 9.545605 7.931620 3.309223 10.043554 9.316168 1.104502 10.634258 6.720160 8.770575 7.529408 3.838715 11.132394 9.961311 1.766730 1.794081 0.000000 7.124869 7.261815 9.106100 5.325471 5.285861 4.297599 6.631584 7.805464 2.918555 6.747555 4.266200 8.921149 7.942151 2.952405 2.188396 4.916254 8.519105 3.269745 4.506106 10.365436 1.106534 4.757482 2.363499 5.987738 9.164889 3.495997 5.395007 10.595023 11.040608 10.742412 0.000000 8.347507 7.561970 9.741779 5.982432 6.258150 4.693427 7.683171 8.744996 3.492427 7.288450 5.430032 9.977201 8.658935 4.039119 2.166059 4.873699 9.718440 2.610583 4.035159 11.375984 1.102482 6.074271 3.643950 5.939487 10.443845 2.336933 4.699071 11.611764 12.135161 11.611774 1.781873 0.000000 7.125122 7.262834 9.105600 5.325609 5.285954 4.297746 6.631693 7.805335 2.918714 6.747829 4.266373 8.921137 7.941669 2.952654 2.188385 4.916275 8.519276 3.269546 4.505954 10.365336 1.106536 4.757690 2.363936 5.987851 9.165173 3.495694 5.394752 10.742365 11.040642 10.594663 1.781940 1.781873 0.000000 C18H12O3 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,16,14,11,17,15,12,9,6,5,8,4,13,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s6;s2s4;s5;s8;s3s8s10;s9s11;s9;s6;s1s12;s15;s16s18;s12;s15;s11;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6968907 0.2007522 0.1561609 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= 11325 NPrTT= 59130 LenC2= 9874 LenP2D= 32356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.17D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -917.263118119410 -917.268423375160 -0.005305255750 -916.951820484851 0.316602890310 -917.319078719639 -0.367258234788 -917.548024717711 -0.228945998072 -917.582141241813 -0.034116524103 -917.600760134103 -0.018618892290 -917.605340996047 -0.004580861943 -917.606128651071 -0.000787655024 -917.606204563492 -0.000075912421 -917.606209175473 -0.000004611981 -917.606211313197 -0.000002137724 -917.606344340067 -0.000133026870 -917.606344526277 -0.000000186209 -917.606344499350 0.000000026927 -917.606344650602 -0.000000151252 -917.606344675493 -0.000000024891 -917.606344676587 -0.000000001094 -917.606344676667 -0.000000000080 -917.606344676697 -0.000000000030 -917.606344676685 0.000000000012 -917.606344677 21 9.131842326555e+02 -5.177419079787e+03 1.826956508283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500034. 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= 27495 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= 1.17D-14 1.00D-09 XBig12= 1.50D+03 2.66D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 3.33D+02 2.19D+00. 99 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.71D+00 1.19D-01. 99 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.21D-03 3.38D-03. 83 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.92D-07 2.97D-05. 23 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.64D-11 2.73D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 5.15D-15 9.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.321 8.715 232.772 0.005 0.007 85.540 744.128 8.069 637.943 -0.018 -0.037 135.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2674S 2017-08-22T06:29:04.000+02:00 -18.85524 -18.76912 -18.76740 -10.00091 -10.00010 -9.99015 -9.97162 -9.95448 -9.94334 -9.94275 -9.93967 -9.93480 -9.93245 -9.93213 -9.93159 -9.92954 -9.91697 -9.91570 -9.90661 -9.90506 -9.90473 -1.04318 -0.97254 -0.94692 -0.81996 -0.78709 -0.77003 -0.73727 -0.72609 -0.69431 -0.68243 -0.65606 -0.63530 -0.62823 -0.59118 -0.58088 -0.55656 -0.53253 -0.52437 -0.49716 -0.48197 -0.46472 -0.45317 -0.44046 -0.43109 -0.42397 -0.41596 -0.39954 -0.39309 -0.38947 -0.38508 -0.38216 -0.37745 -0.37490 -0.36864 -0.36566 -0.35633 -0.35456 -0.35397 -0.34659 -0.32692 -0.32543 -0.31472 -0.31329 -0.30654 -0.27514 -0.25800 -0.25201 -0.23151 -0.22063 -0.20482 -0.19956 -0.14894 -0.08304 -0.07320 -0.03652 -0.02764 -0.00170 0.02813 0.04578 0.07573 0.08250 0.09110 0.09629 0.10241 0.10462 0.12255 0.12639 0.13023 0.13571 0.13673 0.14083 0.14637 0.15203 0.16016 0.16036 0.16899 0.17229 0.17924 0.18820 0.20219 0.20777 0.22011 0.22384 0.22686 0.22724 0.23339 0.24163 0.25232 0.25632 0.26292 0.26616 0.27205 0.28098 0.28527 0.28707 0.29345 0.30395 0.30883 0.30886 0.31831 0.31973 0.33086 0.33448 0.34180 0.34458 0.35014 0.35242 0.35809 0.36948 0.36966 0.37129 0.38057 0.38405 0.38497 0.40271 0.40563 0.40704 0.40912 0.42457 0.42886 0.43321 0.44734 0.46483 0.46615 0.47181 0.48302 0.49802 0.51047 0.51481 0.52137 0.52384 0.52428 0.53175 0.55675 0.56573 0.58099 0.59397 0.61516 0.61894 0.63034 0.63956 0.64635 0.67449 0.68522 0.70679 0.71317 0.72704 0.75330 0.76998 0.78944 0.80263 0.81175 0.83748 0.84840 0.86248 0.88239 0.88951 0.89930 0.90753 0.91695 0.93650 0.96857 0.97240 0.99077 1.00193 1.02145 1.04999 1.06067 1.06115 1.06534 1.07251 1.08610 1.09424 1.10907 1.12561 1.14058 1.17261 1.18159 1.18407 1.19414 1.21967 1.24719 1.26737 1.28649 1.29131 1.35736 1.36399 1.44086 1.46335 1.70154 1.70776 1.79153 22.24018 22.44719 22.48340 22.50248 22.55874 22.57394 22.58206 22.60149 22.61506 22.62335 22.65572 22.66346 22.70047 22.70992 22.74898 22.76099 22.77578 22.80033 41.49568 41.54268 41.55809 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 C C C C C C C C H H H H H H H H H H H H -0.227521 -0.166347 -0.138921 0.119144 0.428183 0.245921 0.074637 -0.017232 0.223411 -0.121294 -0.483215 0.324331 -0.181689 -0.417231 0.332060 -0.390030 -0.324689 -0.457373 -0.238867 -0.778237 -0.834811 0.273812 0.256062 0.313174 0.279142 0.237757 0.232570 0.252958 0.219839 0.252956 0.234201 0.243083 0.234215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C C C C C C C C C -0.227521 -0.166347 -0.138921 0.119144 0.428183 0.245921 0.074637 -0.017232 0.223411 -0.121294 -0.209402 0.324331 -0.181689 -0.161169 0.332060 -0.076857 -0.045547 -0.219616 -0.006297 -0.052483 -0.123312 0.00000 7.18339945e-01 -2.25065508e+00 1.31631079e-03 3.75321335e+02 8.71453949e+00 2.32772473e+02 4.91733727e-03 6.76197695e-03 8.55403537e+01 -0.0008 0.0003 0.0007 0.7625 9.2618 11.6518 35.5532 52.4824 68.3321 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 35.5375 52.4715 68.3227 100.9498 119.8745 139.3358 168.2284 180.3693 196.3075 215.6042 241.9478 265.5866 271.0631 290.9039 352.9151 364.3550 387.5610 390.6693 412.6371 453.1509 474.8852 490.4293 494.4264 530.6154 556.3298 571.7556 577.8152 602.1701 649.9600 683.4034 688.9773 695.6318 740.7548 753.9210 781.6983 812.7292 815.0863 853.9926 857.6315 884.4327 900.2815 934.8237 941.4787 974.3747 993.4137 999.8994 1014.9686 1015.5713 1032.5521 1044.3983 1048.3667 1089.6074 1134.2940 1148.7027 1185.7958 1192.2178 1199.2823 1249.3923 1251.7905 1262.5275 1331.5861 1340.2898 1376.8873 1396.7711 1405.1159 1406.6068 1415.5254 1435.9859 1455.5936 1458.3669 1471.5344 1476.5958 1484.5243 1508.8223 1544.2496 1552.3585 1563.2770 1584.0203 1604.9056 1607.7751 1621.3313 2975.2440 2992.7014 3050.4725 3075.2588 3090.0302 3097.8144 3126.7375 3149.4513 3151.2671 3172.4420 3201.9903 3261.1295 7.4089 5.8312 4.9013 1.4935 2.0249 4.1160 4.4636 1.7234 1.7931 4.1140 3.0638 6.3599 4.3065 5.0472 5.6698 7.1529 6.8236 6.6897 4.6501 5.1403 5.7404 4.5249 6.5584 3.9876 5.1264 4.0704 6.2798 3.5871 6.8275 4.3649 6.5474 5.4557 8.4962 1.3784 2.1729 5.4047 1.8768 6.2223 1.7215 5.5335 5.9073 1.3875 4.1385 3.4656 1.3686 2.0322 1.9987 1.3283 4.3592 1.4914 1.5548 2.0189 3.2807 3.4483 1.5494 1.4806 2.4634 1.9779 1.9190 1.8788 4.5369 4.0237 3.1513 3.3322 1.5125 1.6053 2.0168 3.2612 2.2194 1.0427 1.4629 1.0453 1.1478 4.3650 10.0622 5.6140 6.6714 9.1941 6.7386 7.4475 7.9760 1.0383 1.0366 1.0976 1.0972 1.0977 1.1007 1.0881 1.0953 1.0870 1.0973 1.0943 1.1004 0.0055 0.0095 0.0135 0.0090 0.0171 0.0471 0.0744 0.0330 0.0407 0.1127 0.1057 0.2643 0.1864 0.2517 0.4161 0.5595 0.6039 0.6016 0.4665 0.6219 0.7627 0.6412 0.9446 0.6615 0.9348 0.7840 1.2353 0.7664 1.6993 1.2011 1.8312 1.5555 2.7468 0.4616 0.7823 2.1034 0.7347 2.6737 0.7460 2.5502 2.8209 0.7144 2.1613 1.9386 0.7958 1.1971 1.2131 0.8072 2.7383 0.9585 1.0068 1.4122 2.4870 2.6809 1.2836 1.2400 2.0875 1.8190 1.7717 1.7645 4.7397 4.2586 3.5200 3.8303 1.7595 1.8713 2.3809 3.9621 2.7706 1.3066 1.8664 1.3428 1.4903 5.8548 14.1377 7.9710 9.6059 13.5919 10.2263 11.3425 12.3532 5.4150 5.4699 6.0177 6.1136 6.1753 6.2235 6.2676 6.4009 6.3600 6.5070 6.6104 6.8948 1.1075 1.4848 0.0203 1.6173 0.3215 1.7062 0.4286 0.4387 1.0259 2.9151 4.3500 1.8705 0.0295 0.2184 1.3210 0.9233 1.3704 0.6549 10.2728 1.5115 2.6192 5.7967 3.7542 0.5788 0.6629 0.2743 1.2429 8.5874 2.8367 0.8550 10.2981 0.4212 3.1285 34.4261 8.6470 2.1761 40.4402 5.5893 40.4695 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