Gaussian 09 GINC-KIMIK2034 CBGUSER 000281813 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.59629999999987 0 1 AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,1,7,6,5,4,3,2/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:31ClOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;;s8s9;s2s8;s9s11;s3s9;s4s6;s4s5;s5s14;s1s7s16;s6s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6052.inp" -scrdir="/scratch/" chk=000281813.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281813 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 18 17 11 28 13 30 8 14 15 15 16 14 18 17 18 10 11 19 10 12 13 20 21 22 12 23 24 25 26 27 16 29 17 31 1.7025 1.4336 0.9761 1.4334 0.9762 1.477 1.3978 1.4324 1.3388 1.4009 1.373 1.3522 1.3472 1.3849 1.5432 1.5636 1.124 1.5466 1.5405 1.5403 1.1133 1.1038 1.1071 1.5318 1.1075 1.1076 1.1074 1.1029 1.1106 1.4531 1.084 1.4138 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 8 8 14 15 14 17 4 4 4 10 10 11 10 10 10 12 12 13 8 8 8 9 9 21 2 2 2 8 8 12 9 9 9 11 11 24 3 3 3 9 9 26 4 4 6 4 4 5 5 5 14 1 1 7 6 6 7 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 30 14 15 15 16 18 18 10 11 19 11 19 19 12 13 20 13 20 20 9 21 22 21 22 22 8 12 23 12 23 23 11 24 25 24 25 25 9 26 27 26 27 27 6 16 16 5 29 29 14 17 17 7 16 16 7 31 31 111.1251 110.7925 127.783 126.255 105.9618 105.8532 114.2041 118.7698 112.601 111.791 107.6794 106.5078 110.2746 107.9092 106.858 110.7093 109.9476 110.7968 109.5877 108.9224 107.3413 110.3713 111.6306 110.7484 111.2614 105.5357 107.4959 106.9057 110.5285 105.4618 113.0108 113.045 106.3083 111.3478 111.6869 111.965 109.7642 105.852 110.6633 109.3469 102.7875 112.0556 112.142 109.435 130.6623 105.7484 123.5886 112.6522 121.6283 125.7194 109.7842 133.9177 116.298 118.7662 120.7264 120.5075 126.6319 117.7162 115.652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 28 28 28 30 30 30 14 14 14 15 15 15 8 8 15 15 8 8 14 14 16 16 15 15 18 18 14 14 18 18 17 17 4 4 4 11 11 11 19 19 19 4 4 4 10 10 10 19 19 19 12 12 12 13 13 13 20 20 20 10 10 10 13 13 13 20 20 20 10 10 10 12 12 12 20 20 20 2 2 2 8 8 8 23 23 23 4 4 6 6 5 5 14 14 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 11 11 11 13 13 13 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 8 12 23 9 26 27 10 11 19 10 11 19 6 16 6 16 5 29 5 29 4 29 14 17 4 16 7 31 1 16 6 31 9 21 22 9 21 22 9 21 22 2 12 23 2 12 23 2 12 23 8 21 22 8 21 22 8 21 22 11 24 25 11 24 25 11 24 25 3 26 27 3 26 27 3 26 27 9 24 25 9 24 25 9 24 25 5 17 5 17 1 7 1 7 100.3179 -146.8546 -23.4406 -63.3326 60.5685 176.7562 58.1463 -61.7145 179.9248 -121.6354 118.5038 0.1431 0.3352 -179.9602 -179.8478 -0.1433 179.9647 -0.1408 0.1441 -179.9613 -0.0767 -179.9661 -0.0186 179.8895 179.66 0.0013 0.0915 -179.8812 -179.9888 -0.0155 -0.0876 179.8857 -131.4301 107.7831 -9.256 -8.5584 -129.3452 113.6157 108.2746 -12.5122 -129.5513 -100.1924 146.0077 22.0391 136.4294 22.6295 -101.339 18.0313 -95.7686 140.2628 -8.6896 111.8586 -131.0932 112.0532 -127.3986 -10.3504 -127.5474 -6.9992 110.049 22.9783 145.172 -96.7256 -97.7086 24.4851 142.5874 142.0698 -95.7365 22.3659 -178.1911 59.4772 -64.0585 -59.817 177.8514 54.3156 60.8004 -61.5313 174.933 -142.3007 95.8978 -21.353 -28.0905 -149.892 92.8572 95.8565 -25.945 -143.1958 0.1055 -179.8206 179.8364 -0.0897 0.1639 -179.8089 -179.9326 0.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8586 LenP2D= 28369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.54D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00240 0.00285 0.00355 0.00660 0.01121 0.01208 0.01667 0.01689 0.01749 0.01976 0.02088 0.02120 0.02152 0.02225 0.02299 0.03940 0.04106 0.04240 0.04408 0.04679 0.04714 0.04817 0.04965 0.05158 0.05414 0.05615 0.05678 0.05816 0.05898 0.06269 0.07026 0.07065 0.07184 0.09193 0.11550 0.11869 0.13669 0.14023 0.14915 0.15375 0.16002 0.16250 0.16904 0.18378 0.20394 0.21821 0.22332 0.23696 0.24513 0.24686 0.25013 0.25086 0.25208 0.25987 0.26962 0.27361 0.28227 0.28589 0.29046 0.29799 0.31341 0.32275 0.32601 0.32798 0.32907 0.32966 0.33143 0.33240 0.33304 0.33441 0.34563 0.35443 0.35761 0.38485 0.39450 0.41916 0.42569 0.43381 0.46694 0.47096 0.49176 0.52060 0.52382 0.52769 0.54762 0.55760 RFO step: Lambda=-2.33185580D-07. 1 2 3 0.00214296 0.00000340 0.00000000 0.00000284 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.41962 2.76610 1.87067 2.77758 1.87240 2.79225 2.63926 2.65515 2.54220 2.65142 2.57191 2.57617 2.53775 2.59731 2.94354 2.94634 2.09114 2.96767 2.93824 2.92418 2.09309 2.08467 2.08728 2.90174 2.09467 2.08229 2.09097 2.10068 2.08456 2.72560 2.05728 2.66946 2.06459 1.91733 1.90302 2.22004 2.21540 1.84753 1.81212 1.96977 2.07142 1.99822 1.98244 1.85142 1.84578 1.92741 1.85433 1.84237 1.92442 1.93157 1.95550 1.92227 1.88811 1.84400 1.93302 1.92784 1.95862 1.92753 1.87373 1.96072 1.91700 1.94032 1.79054 1.91219 1.93819 1.82752 1.95205 1.94508 1.96569 1.88733 1.88581 1.96567 1.93626 1.82945 1.91321 1.93063 1.88579 2.24602 1.83927 2.19789 1.99334 2.11690 2.17295 1.93252 2.35179 1.99887 2.06193 2.10263 2.11863 2.20980 2.04421 2.02917 1.47049 -2.83171 -0.67951 -1.12734 1.02457 3.05583 1.03498 -1.08787 -3.11818 -2.13239 2.02794 -0.00237 -0.01379 3.12465 -3.13396 0.00448 -3.12407 0.01954 -0.00382 3.13978 0.00129 3.14080 0.00171 3.13907 3.14021 0.00237 0.00091 -3.14149 -3.14041 0.00090 -0.00254 3.13985 -2.49782 1.66048 -0.41309 -0.30171 -2.42660 1.78301 1.69735 -0.42754 -2.50111 -1.40380 2.82191 0.76189 2.67363 0.61615 -1.44386 0.62481 -1.43267 2.79050 -0.12492 1.98338 -2.20985 1.99045 -2.18444 -0.09449 -2.20440 -0.09610 1.99385 0.51247 2.64629 -1.52383 -1.58257 0.55125 2.66431 2.59811 -1.55126 0.56180 -3.08847 1.03002 -1.04772 -1.04199 3.07650 0.99876 1.08025 -1.08445 3.12100 -2.78215 1.37614 -0.70643 -0.69395 -2.81885 1.38176 1.34758 -0.77732 -2.85989 -0.00400 3.14090 3.13455 -0.00373 0.00594 -3.13536 -3.14000 0.00189 -0.00003 0.00014 -0.00001 -0.00001 -0.00005 -0.00002 -0.00003 0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00004 -0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00004 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00004 -0.00001 -0.00001 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00045 0.00056 0.00013 0.00008 0.00008 0.00022 0.00016 -0.00007 0.00011 0.00027 0.00001 0.00017 0.00004 -0.00003 0.00000 -0.00005 0.00004 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00004 -0.00012 -0.00006 0.00008 -0.00011 -0.00004 0.00000 -0.00008 0.00002 -0.00016 0.00002 -0.00047 -0.00024 0.00010 -0.00013 0.00004 -0.00007 -0.00005 -0.00008 -0.00010 -0.00011 -0.00012 -0.00001 0.00018 0.00018 0.00011 -0.00006 -0.00019 -0.00005 0.00004 0.00015 0.00006 -0.00012 -0.00012 -0.00016 0.00014 0.00020 -0.00013 -0.00033 -0.00032 0.00031 0.00013 0.00040 0.00008 -0.00026 0.00024 -0.00001 -0.00007 0.00003 -0.00001 -0.00015 -0.00004 0.00004 0.00002 0.00015 -0.00007 -0.00001 0.00009 0.00002 0.00005 -0.00007 0.00002 0.00007 -0.00009 -0.00021 0.00005 0.00016 -0.00004 -0.00006 0.00010 -0.00286 -0.00275 -0.00270 0.00044 0.00037 0.00044 0.00021 0.00039 0.00030 0.00056 0.00073 0.00065 0.00005 -0.00006 -0.00024 -0.00034 0.00013 -0.00020 0.00042 0.00009 -0.00029 0.00005 0.00006 0.00007 -0.00004 0.00008 -0.00022 0.00015 -0.00007 0.00000 0.00019 -0.00018 0.00042 0.00065 0.00056 0.00021 0.00043 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-0.00102 0.00006 -0.00013 -0.00005 0.00014 0.00002 -0.00023 0.00066 0.00060 -0.00152 0.00167 -0.00035 -0.00043 0.00150 -0.00167 0.00176 0.00193 0.00198 0.00175 0.00192 0.00197 0.00186 0.00203 0.00207 -0.00153 -0.00112 -0.00183 -0.00142 -0.00101 -0.00172 -0.00150 -0.00110 -0.00180 -0.00177 -0.00191 -0.00202 -0.00196 -0.00210 -0.00222 -0.00186 -0.00200 -0.00212 0.00113 0.00115 0.00115 0.00122 0.00125 0.00124 0.00115 0.00117 0.00116 0.00175 0.00173 0.00151 0.00156 0.00154 0.00132 0.00168 0.00167 0.00145 -0.00007 -0.00001 -0.00005 -0.00010 -0.00004 -0.00008 0.00072 0.00078 0.00074 0.00001 0.00021 0.00006 0.00026 -0.00018 -0.00010 -0.00043 -0.00035 3.42004 2.76702 1.87080 2.77765 1.87237 2.79239 2.63931 2.65510 2.54223 2.65153 2.57185 2.57630 2.53768 2.59723 2.94375 2.94609 2.09114 2.96765 2.93824 2.92408 2.09310 2.08468 2.08729 2.90154 2.09454 2.08228 2.09096 2.10063 2.08455 2.72570 2.05728 2.66935 2.06461 1.91683 1.90295 2.21997 2.21544 1.84757 1.81213 1.96974 2.07145 1.99804 1.98242 1.85145 1.84596 1.92741 1.85434 1.84226 1.92446 1.93157 1.95538 1.92241 1.88816 1.84397 1.93296 1.92802 1.95852 1.92764 1.87363 1.96079 1.91653 1.93978 1.79075 1.91268 1.93852 1.82741 1.95201 1.94514 1.96578 1.88734 1.88579 1.96558 1.93622 1.82930 1.91339 1.93064 1.88586 2.24598 1.83925 2.19795 1.99334 2.11708 2.17275 1.93247 2.35195 1.99875 2.06188 2.10257 2.11873 2.20973 2.04413 2.02933 1.46444 -2.83775 -0.68583 -1.12554 1.02650 3.05775 1.03615 -1.08679 -3.11712 -2.13015 2.03010 -0.00023 -0.01298 3.12550 -3.13405 0.00444 -3.12490 0.01852 -0.00376 3.13966 0.00125 3.14095 0.00173 3.13885 3.14087 0.00297 -0.00062 -3.13982 -3.14076 0.00046 -0.00104 3.13818 -2.49606 1.66241 -0.41111 -0.29996 -2.42468 1.78498 1.69921 -0.42551 -2.49903 -1.40533 2.82078 0.76007 2.67221 0.61514 -1.44558 0.62330 -1.43377 2.78870 -0.12668 1.98147 -2.21187 1.98849 -2.18654 -0.09670 -2.20626 -0.09810 1.99174 0.51360 2.64744 -1.52268 -1.58135 0.55249 2.66555 2.59925 -1.55009 0.56297 -3.08673 1.03175 -1.04621 -1.04044 3.07804 1.00009 1.08193 -1.08278 3.12245 -2.78222 1.37613 -0.70648 -0.69406 -2.81889 1.38168 1.34830 -0.77653 -2.85915 -0.00398 3.14111 3.13462 -0.00348 0.00576 -3.13545 -3.14043 0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000019 0.009525 0.002144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.892345e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 18 17 11 28 13 30 8 14 15 15 16 14 18 17 18 10 11 19 10 12 13 20 21 22 12 23 24 25 26 27 16 29 17 31 1.8096 1.4638 0.9899 1.4698 0.9908 1.4776 1.3966 1.405 1.3453 1.4031 1.361 1.3633 1.3429 1.3744 1.5577 1.5591 1.1066 1.5704 1.5549 1.5474 1.1076 1.1032 1.1045 1.5355 1.1085 1.1019 1.1065 1.1116 1.1031 1.4423 1.0887 1.4126 1.0925 -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 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 11 13 8 8 14 15 14 17 4 4 4 10 10 11 10 10 10 12 12 13 8 8 8 9 9 21 2 2 2 8 8 12 9 9 9 11 11 24 3 3 3 9 9 26 4 4 6 4 4 5 5 5 14 1 1 7 6 6 7 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 30 14 15 15 16 18 18 10 11 19 11 19 19 12 13 20 13 20 20 9 21 22 21 22 22 8 12 23 12 23 23 11 24 25 24 25 25 9 26 27 26 27 27 6 16 16 5 29 29 14 17 17 7 16 16 7 31 31 109.8547 109.0351 127.1988 126.9332 105.8554 103.8266 112.8593 118.6836 114.4897 113.5854 106.0787 105.7555 110.4326 106.2453 105.5602 110.2612 110.6706 112.042 110.1382 108.1806 105.6533 110.7536 110.4573 112.2207 110.4392 107.3569 112.3412 109.836 111.1724 102.5903 109.5605 111.0503 104.709 111.844 111.4447 112.6258 108.1363 108.0489 112.6243 110.9396 104.8196 109.6187 110.6168 108.0475 128.6877 105.3822 125.9299 114.2098 121.2893 124.5007 110.7252 134.7478 114.5266 118.1401 120.4716 121.3883 126.612 117.1249 116.2631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 28 28 28 30 30 30 14 14 14 15 15 15 8 8 15 15 8 8 14 14 16 16 15 15 18 18 14 14 18 18 17 17 4 4 4 11 11 11 19 19 19 4 4 4 10 10 10 19 19 19 12 12 12 13 13 13 20 20 20 10 10 10 13 13 13 20 20 20 10 10 10 12 12 12 20 20 20 2 2 2 8 8 8 23 23 23 4 4 6 6 5 5 14 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 11 11 11 13 13 13 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 8 12 23 9 26 27 10 11 19 10 11 19 6 16 6 16 5 29 5 29 4 29 14 17 4 16 7 31 1 16 6 31 9 21 22 9 21 22 9 21 22 2 12 23 2 12 23 2 12 23 8 21 22 8 21 22 8 21 22 11 24 25 11 24 25 11 24 25 3 26 27 3 26 27 3 26 27 9 24 25 9 24 25 9 24 25 5 17 5 17 1 7 1 84.2526 -162.2453 -38.9329 -64.5916 58.7033 175.0862 59.3001 -62.3305 -178.6588 -122.1771 116.1923 -0.1361 -0.79 179.0291 -179.5625 0.2566 -178.9958 1.1195 -0.219 179.8963 0.0742 179.9547 0.0981 179.8557 179.9206 0.1359 0.052 -179.9944 -179.9323 0.0513 -0.1457 179.9004 -143.1143 95.1384 -23.6683 -17.2868 -139.0342 102.1592 97.251 -24.4963 -143.3029 -80.4318 161.6834 43.6533 153.1877 35.3028 -82.7273 35.7988 -82.0861 159.8839 -7.1571 113.6393 -126.6151 114.0443 -125.1593 -5.4137 -126.3026 -5.5062 114.2394 29.3625 151.6213 -87.3091 -90.6747 31.5841 152.6537 148.8606 -88.8806 32.189 -176.9566 59.0157 -60.0299 -59.7017 176.2705 57.2249 61.8936 -62.1342 178.8202 -159.4055 78.8471 -40.4756 -39.7606 -161.508 79.1692 77.2105 -44.5369 -163.8596 -0.2289 179.9604 179.5967 -0.214 0.3406 -179.6426 -179.9087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.59629999999987 AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,1,7,6,5,4,3,2/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:31ClOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;;s8s9;s2s8;s9s11;s3s9;s4s6;s4s5;s5s14;s1s7s16;s6s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.760124 0.000000 9.114733 5.229894 0.000000 4.980519 3.298579 5.504760 0.000000 3.286870 5.111232 7.636269 2.306846 0.000000 4.543662 4.663562 4.577885 2.518016 3.644276 0.000000 2.630754 6.664396 6.809329 4.117232 3.758834 2.445696 0.000000 6.434995 2.418298 4.646913 1.476993 3.721474 3.199900 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AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,1,7,6,5,4,3,2/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:31ClOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;;s8s9;s2s8;s9s11;s3s9;s4s6;s4s5;s5s14;s1s7s16;s6s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.560817 0.000000 9.686621 5.228479 0.000000 5.057643 3.222381 5.733059 0.000000 3.365483 4.924183 7.948817 2.309582 0.000000 4.642015 4.469174 5.047340 2.485802 3.650024 0.000000 2.714821 6.387890 7.339151 4.090061 3.768370 2.445905 0.000000 6.509876 2.511672 4.705582 1.477596 3.726918 3.142819 5.247952 0.000000 8.384292 3.731595 2.510928 3.751771 6.042783 4.085510 6.511136 2.492498 0.000000 7.190103 3.761275 3.880854 2.552982 4.723253 3.364137 5.614869 1.557652 1.570425 0.000000 7.161569 1.463756 4.057813 2.541207 4.673618 3.405948 5.624159 1.559133 2.447012 2.485167 0.000000 8.519576 2.454757 3.035645 3.756087 6.018324 4.390395 6.782085 2.415054 1.554852 2.488738 1.535535 0.000000 8.437707 4.649408 1.469830 4.458647 6.643510 3.853529 6.198390 3.537625 1.547409 2.558083 3.269742 2.572529 0.000000 4.102008 4.055282 5.825990 1.396637 2.341201 1.360996 2.715853 2.574723 4.307248 3.231694 3.237407 4.461217 4.544750 0.000000 4.644715 3.905703 7.110331 1.405046 1.345277 3.570770 4.494723 2.579228 5.007303 3.711165 3.660176 4.915697 5.834828 2.235400 0.000000 2.804047 4.989372 7.264395 2.258222 1.403072 2.497271 2.403121 3.706045 5.690722 4.484586 4.461879 5.789441 5.973695 1.442325 2.163460 0.000000 1.809583 6.104080 7.877114 3.561220 2.598983 2.833275 1.342917 4.933325 6.640880 5.534422 5.521311 6.816140 6.637985 2.401530 3.567519 1.412617 0.000000 4.000654 5.648957 5.989413 3.625290 4.116238 1.363252 1.374436 4.478758 5.357158 4.662163 4.694225 5.688988 4.896238 2.269864 4.440239 2.738350 2.337589 0.000000 7.055833 2.551388 5.430440 2.076901 3.947590 4.182538 6.127748 1.106584 3.060029 2.203246 2.149590 2.791260 4.363310 3.412058 2.629023 4.292770 5.632970 5.485072 0.000000 9.333923 4.480779 2.765268 4.621100 6.873815 5.123934 7.520502 3.291887 1.107615 2.218347 3.367750 2.197775 2.165831 5.289587 5.767601 6.628761 7.619094 6.379078 3.586463 0.000000 7.674810 4.446908 4.599889 3.111236 5.040740 4.268219 6.346257 2.204773 2.234617 1.103158 3.358494 3.208711 3.350456 3.953047 3.971997 5.021723 6.136016 5.510540 2.375757 2.380694 0.000000 6.601636 4.459988 3.991706 2.619975 4.569511 2.710184 4.853568 2.202032 2.213083 1.104541 3.095119 3.285785 2.529256 2.822019 3.822711 4.069463 4.920122 3.876881 3.048953 2.921452 1.778754 0.000000 6.684237 2.131492 3.889044 2.689927 4.669264 2.696263 4.884694 2.194717 2.839864 2.911946 1.108451 2.193001 3.122436 2.873216 3.917440 4.149592 4.985460 3.870445 3.052920 3.898831 3.946635 3.152415 0.000000 9.113914 2.901934 2.592099 4.617226 6.838384 4.833508 7.197244 3.401787 2.215109 3.427997 2.207694 1.101898 2.661554 5.126713 5.819294 6.481199 7.382240 6.024624 3.845810 2.755085 4.207565 4.060694 2.482517 0.000000 9.161518 2.539166 3.843220 4.211634 6.387011 5.298606 7.641898 2.783407 2.213567 2.978367 2.154054 1.106491 3.492028 5.157884 5.163237 6.384531 7.531509 6.630911 2.710827 2.410046 3.380721 3.965786 3.074962 1.787180 0.000000 8.519916 5.576241 2.136350 4.837782 6.894628 4.090979 6.270394 4.064748 2.187537 2.784292 4.146077 3.529322 1.111633 4.821306 6.166021 6.181012 6.758533 5.003295 4.881382 2.511892 3.354453 2.456348 4.001507 3.739589 4.348491 0.000000 7.644765 4.393769 2.051014 4.066509 6.125032 3.003822 5.297936 3.428750 2.193946 2.804549 3.017221 2.806976 1.103104 3.886001 5.471012 5.302378 5.835989 3.961385 4.414526 3.090423 3.793142 2.550498 2.513557 2.824351 3.875321 1.792307 0.000000 6.922719 0.989918 5.864934 3.145894 4.472919 4.295258 5.918182 2.898671 4.460197 4.296046 2.026520 3.301823 5.222708 3.796347 3.652069 4.531506 5.572285 5.331544 3.030430 5.307998 5.030052 4.829486 2.297699 3.678129 3.512797 6.118388 4.782407 0.000000 5.520646 3.974233 7.570101 2.179035 2.157325 4.566918 5.578996 2.869369 5.294723 4.039153 3.974379 5.099600 6.344186 3.271441 1.088664 3.222276 4.607250 5.509929 2.468880 5.910680 4.083381 4.384032 4.480535 6.067298 5.111794 6.705991 6.123663 3.826243 0.000000 10.448228 5.764463 0.990834 6.301513 8.559121 5.836235 8.157921 5.155886 2.733708 4.174455 4.636671 3.397453 2.022900 6.525287 7.640166 7.962691 8.643920 6.822643 5.749223 2.573893 4.690060 4.389079 4.652864 3.033583 3.982794 2.396282 2.882900 6.497493 8.005536 0.000000 4.814090 6.267839 5.817981 4.554075 5.208191 2.100052 2.100387 5.206161 5.648084 5.191822 5.238935 6.049201 4.891854 3.266448 5.481391 3.830190 3.304334 1.092536 6.269395 6.645079 6.085152 4.349217 4.310736 6.223815 7.071464 4.938732 3.908855 6.005663 6.535673 6.679809 0.000000 0.7636583 0.2051757 0.1783359 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 9591 NPrTT= 48621 LenC2= 8546 LenP2D= 28149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.20D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1255.06528049237 -1255.02574706765 0.039533424716 -1255.30570169622 -0.279954628570 -1255.31893480523 -0.013233109004 -1255.34540620510 -0.026471399870 -1255.34838785014 -0.002981645042 -1255.34859386157 -0.000206011432 -1255.34865198054 -0.000058118969 -1255.34865546733 -0.000003486784 -1255.34873371157 -0.000078244248 -1255.34873360586 0.000000105715 -1255.34873385922 -0.000000253363 -1255.34873407469 -0.000000215464 -1255.34873408445 -0.000000009761 -1255.34873408571 -0.000000001261 -1255.34873408590 -0.000000000192 -1255.34873408593 -0.000000000029 -1255.34873409 17 1.250867381508e+03 -5.849584972271e+03 1.892909216076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56398135e+00 9.74871061e-01 5.19365335e-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 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047216406 0.005358882 0.002546768 -0.007013567 0.019233298 -0.016174265 -0.011594202 -0.015095522 -0.018508005 0.010931773 0.011075966 0.002993869 0.009026702 0.004395604 0.000985980 -0.008939923 0.012799049 0.001087479 -0.008151743 -0.006401316 -0.001307234 0.003812653 -0.004263629 0.001807618 -0.003799713 -0.005035038 0.004651190 0.000168188 0.001392057 0.013833599 -0.004753282 0.003374298 0.007167728 -0.005289212 -0.005736515 -0.003019155 0.008202345 -0.000404304 -0.003470451 0.011594178 -0.007534298 -0.001380075 -0.008679730 -0.022590381 -0.004632844 -0.016404933 0.006971662 0.000939906 -0.043203557 -0.002816487 -0.002030481 0.011125219 -0.004624653 -0.000401985 0.003095202 -0.011624353 -0.005459231 0.001901857 -0.003424728 -0.000985222 0.000509050 0.001336266 0.000167796 -0.000462271 0.000177149 -0.002683065 0.000508258 -0.002592175 0.005589230 0.000869029 0.000674269 0.002487064 0.005070800 0.002123534 0.000584149 0.005118886 0.001912888 0.006641013 0.000705494 0.006044826 0.007841921 0.008078675 0.003203126 -0.007491012 -0.000952595 0.002786406 0.000529054 -0.010413019 0.002005441 0.006376272 0.001723033 0.007278679 0.001312389 0.047216406 0.009741748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1255.36354644268 -1255.36358697457 -0.000040531888 -1255.36358261387 0.000004360698 -1255.36358973637 -0.000007122501 -1255.36354291519 0.000046821188 -1255.36354316896 -0.000000253770 -1255.36354293405 0.000000234910 -1255.36354342236 -0.000000488313 -1255.36354342852 -0.000000006161 -1255.36354342942 -0.000000000899 -1255.36354342952 -0.000000000105 -1255.36354342951 0.000000000010 -1255.36354343 12 1.250523215299e+03 -5.819157719232e+03 1.877699262745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.02835 -0.08714 -0.14769 -0.03328 -0.02604 0.03854 0.00721 -0.05191 -0.01404 0.00778 -0.00052 0.01157 0.05411 -0.05465 -0.09012 0.00877 -0.03387 -0.00292 0.00821 -0.01913 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74386 1.22398 0.97512 1.00952 1.09927 0.90555 1.78206 1.80348 1.80141 0.22888 0.22687 0.22767 0.66010 0.93686 0.90318 0.55171 0.94411 0.94889 1.13235 0.85945 0.94653 0.91143 1.11837 1.16410 1.15582 0.33473 0.42321 0.37941 1.13237 0.85947 0.94813 0.90602 0.96003 1.30274 1.16947 0.20381 0.52604 0.42459 1.15923 0.83092 0.82911 0.73590 0.99121 0.97914 1.10906 0.10557 0.05116 0.41120 1.15987 0.83019 0.89547 0.77832 1.06529 0.94953 0.87658 0.12641 0.06994 0.28038 1.15975 0.83026 0.88669 0.74930 1.13958 0.92396 0.86613 0.25088 -0.06846 0.28827 1.15973 0.83036 0.88778 0.72352 1.01818 1.05458 0.86512 0.02523 0.08899 0.28370 1.17439 0.81404 0.73680 0.57644 0.73339 0.95343 0.90228 -0.04225 0.14011 0.05807 1.17436 0.81413 0.72586 0.56507 0.87528 0.86633 0.86626 0.14673 -0.00474 0.06511 1.17427 0.81421 0.72041 0.66648 0.87089 0.90667 0.88871 0.11441 0.17181 0.17686 1.17445 0.81406 0.74241 0.55806 0.91575 0.82423 0.80109 0.14202 0.11143 0.07838 1.17426 0.81417 0.72362 0.65042 0.86746 0.92504 0.88198 0.10735 0.20224 0.12657 1.17444 0.81418 0.74338 0.63397 0.78892 0.87430 0.91278 0.12223 0.10632 0.23085 1.17428 0.81407 0.76803 0.27528 0.89662 0.86137 0.83639 0.09342 -0.04608 0.20633 1.17444 0.81415 0.78389 0.43457 0.83473 0.92356 0.80283 0.10495 0.12824 0.21089 1.17427 0.81395 0.75918 0.34508 0.90315 0.87460 0.84477 -0.03912 -0.00869 0.21837 1.17444 0.81403 0.75047 0.68032 0.81879 0.91157 0.79786 -0.00271 0.13550 0.22215 1.17446 0.81421 0.78402 0.47957 0.83652 0.95530 0.76505 0.19605 0.15292 0.20317 0.51305 0.25129 0.51835 0.26188 0.51533 0.25114 0.51185 0.23783 0.51471 0.22776 0.50953 0.22916 0.51094 0.25918 0.51564 0.28389 0.51478 0.23872 0.48844 0.16377 0.51045 0.21147 0.49061 0.17677 0.51314 0.22826 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 Cl O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.027481 -0.425414 -0.432675 -0.202501 -0.031990 -0.026365 0.062820 -0.046688 -0.094417 -0.504723 -0.161885 -0.473119 -0.401367 0.120289 -0.212240 0.114449 -0.302421 -0.361268 0.235656 0.219762 0.233526 0.250324 0.257530 0.261315 0.229884 0.200465 0.246494 0.347785 0.278078 0.332620 0.258595 0.00000 -1.79341585e+00 6.86192912e-01 8.83198133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5584 1.7441 2.2449 5.3722 -128.8805 -116.9790 -110.2315 -1.2402 -13.6059 -0.4765 -10.1835 1.7180 8.4655 -1.2402 -13.6059 -0.4765 -205.1259 29.3463 -6.7868 -22.1452 11.2726 45.9100 -19.2939 2.4622 15.1579 -1.3851 -5570.0163 -1377.7366 -477.4779 116.2694 -257.1896 39.2376 61.1270 -83.1310 29.7647 -1382.9154 -1054.2113 -322.8912 -46.9648 -82.0691 43.4495 0 -1255.3635434 6.055E-9 4.398E-5 -7.5711811,1.2772884,6.2938927,-0.922032,-10.1156633,-0.3542655 C01 [X(C11H13Cl1N4O2)] -1.7934158 0.6861929 0.8831981 @ -0.000034663 -0.000002199 -0.000000370 0.000003336 0.000069453 -0.000136849 -0.000022638 -0.000001114 0.000044897 0.000020041 -0.000029761 -0.000029935 -0.000067952 -0.000056465 0.000003052 0.000032313 0.000013847 -0.000064352 -0.000034494 0.000057597 -0.000044536 0.000022868 -0.000008853 -0.000069078 0.000005034 0.000013691 0.000036429 0.000000048 -0.000002060 -0.000023510 0.000041501 -0.000089571 0.000183625 0.000017182 -0.000044955 -0.000032675 -0.000011434 0.000032209 -0.000002959 -0.000109170 -0.000010419 0.000004026 0.000029631 0.000015904 0.000046036 0.000083018 0.000060334 0.000011087 0.000047653 -0.000079282 -0.000021879 0.000001431 -0.000029523 0.000135084 -0.000014423 -0.000008416 0.000001498 -0.000004355 -0.000027108 0.000006566 0.000006451 -0.000004390 0.000015423 -0.000010403 -0.000006743 0.000048899 -0.000026153 0.000035780 -0.000029820 -0.000007225 0.000036716 0.000004284 -0.000005401 0.000018161 0.000023792 0.000001485 -0.000012402 -0.000024525 -0.000012899 -0.000001024 -0.000002233 0.000009934 0.000037737 0.000034916 0.000019920 -0.000000804 -0.000002148 0.000029692 0.000018560 -0.000054472 -0.000010327 0.000005102 -0.000060273 255.59629999999987 AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,1,7,6,5,4,3,2/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:31ClOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;;s8s9;s2s8;s9s11;s3s9;s4s6;s4s5;s5s14;s1s7s16;s6s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000281813 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H13ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.59629999999987 0 1 AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,1,7,6,5,4,3,2/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:31ClOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;;s8s9;s2s8;s9s11;s3s9;s4s6;s4s5;s5s14;s1s7s16;s6s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6729.inp" -scrdir="/scratch/" chk=000281813-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281813 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000080 0.109146 0.029423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.199835e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.5716718280 214 496 214 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.59629999999987 AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,1,7,6,5,4,3,2/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:31ClOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;;s8s9;s2s8;s9s11;s3s9;s4s6;s4s5;s5s14;s1s7s16;s6s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.560818 0.000000 9.686621 5.228480 0.000000 5.057644 3.222382 5.733059 0.000000 3.365483 4.924184 7.948817 2.309582 0.000000 4.642015 4.469175 5.047340 2.485802 3.650024 0.000000 2.714821 6.387891 7.339151 4.090062 3.768370 2.445905 0.000000 6.509876 2.511673 4.705582 1.477596 3.726919 3.142819 5.247953 0.000000 8.384293 3.731596 2.510928 3.751771 6.042784 4.085510 6.511136 2.492499 0.000000 7.190103 3.761276 3.880853 2.552981 4.723253 3.364137 5.614868 1.557652 1.570425 0.000000 7.161569 1.463756 4.057813 2.541206 4.673618 3.405948 5.624159 1.559133 2.447012 2.485167 0.000000 8.519576 2.454758 3.035645 3.756086 6.018324 4.390395 6.782085 2.415054 1.554852 2.488738 1.535536 0.000000 8.437707 4.649408 1.469829 4.458647 6.643510 3.853529 6.198390 3.537626 1.547409 2.558083 3.269742 2.572529 0.000000 4.102008 4.055283 5.825991 1.396637 2.341200 1.360996 2.715854 2.574724 4.307249 3.231693 3.237407 4.461217 4.544750 0.000000 4.644715 3.905704 7.110331 1.405046 1.345277 3.570770 4.494723 2.579229 5.007303 3.711166 3.660176 4.915697 5.834828 2.235400 0.000000 2.804047 4.989373 7.264395 2.258223 1.403072 2.497271 2.403121 3.706046 5.690722 4.484586 4.461880 5.789442 5.973695 1.442325 2.163459 0.000000 1.809584 6.104080 7.877114 3.561220 2.598982 2.833275 1.342917 4.933325 6.640880 5.534422 5.521310 6.816140 6.637984 2.401529 3.567518 1.412617 0.000000 4.000654 5.648958 5.989413 3.625291 4.116238 1.363252 1.374436 4.478759 5.357159 4.662163 4.694225 5.688989 4.896238 2.269864 4.440239 2.738350 2.337589 0.000000 7.055833 2.551389 5.430440 2.076900 3.947590 4.182538 6.127748 1.106583 3.060029 2.203246 2.149590 2.791260 4.363310 3.412058 2.629024 4.292770 5.632970 5.485072 0.000000 9.333923 4.480779 2.765268 4.621100 6.873815 5.123934 7.520502 3.291887 1.107615 2.218347 3.367750 2.197775 2.165832 5.289587 5.767601 6.628761 7.619094 6.379077 3.586463 0.000000 7.674810 4.446908 4.599889 3.111235 5.040740 4.268219 6.346257 2.204772 2.234617 1.103158 3.358494 3.208711 3.350456 3.953047 3.971997 5.021723 6.136016 5.510540 2.375756 2.380694 0.000000 6.601636 4.459988 3.991706 2.619974 4.569511 2.710184 4.853568 2.202032 2.213083 1.104540 3.095119 3.285785 2.529257 2.822019 3.822711 4.069464 4.920122 3.876881 3.048953 2.921452 1.778754 0.000000 6.684237 2.131493 3.889045 2.689926 4.669264 2.696263 4.884694 2.194718 2.839865 2.911946 1.108451 2.193002 3.122436 2.873215 3.917439 4.149592 4.985459 3.870445 3.052921 3.898832 3.946635 3.152416 0.000000 9.113914 2.901934 2.592099 4.617225 6.838384 4.833508 7.197245 3.401787 2.215109 3.427997 2.207694 1.101898 2.661553 5.126713 5.819294 6.481199 7.382240 6.024624 3.845810 2.755084 4.207565 4.060694 2.482518 0.000000 9.161518 2.539166 3.843220 4.211634 6.387012 5.298606 7.641898 2.783407 2.213567 2.978367 2.154054 1.106491 3.492028 5.157884 5.163238 6.384531 7.531509 6.630911 2.710827 2.410046 3.380721 3.965786 3.074962 1.787180 0.000000 8.519916 5.576243 2.136350 4.837782 6.894629 4.090980 6.270394 4.064749 2.187537 2.784292 4.146077 3.529323 1.111634 4.821307 6.166022 6.181013 6.758533 5.003295 4.881382 2.511892 3.354454 2.456349 4.001508 3.739590 4.348491 0.000000 7.644765 4.393769 2.051013 4.066508 6.125032 3.003822 5.297936 3.428750 2.193946 2.804549 3.017220 2.806975 1.103104 3.886001 5.471012 5.302378 5.835989 3.961385 4.414526 3.090423 3.793142 2.550498 2.513557 2.824351 3.875320 1.792308 0.000000 6.922719 0.989919 5.864934 3.145894 4.472919 4.295257 5.918181 2.898671 4.460197 4.296045 2.026520 3.301823 5.222708 3.796346 3.652068 4.531506 5.572284 5.331544 3.030430 5.307998 5.030052 4.829485 2.297699 3.678130 3.512797 6.118389 4.782407 0.000000 5.520646 3.974234 7.570101 2.179035 2.157326 4.566918 5.578996 2.869370 5.294723 4.039153 3.974379 5.099600 6.344187 3.271441 1.088665 3.222276 4.607250 5.509930 2.468880 5.910680 4.083381 4.384033 4.480536 6.067298 5.111794 6.705993 6.123664 3.826243 0.000000 10.448228 5.764463 0.990834 6.301512 8.559120 5.836235 8.157921 5.155886 2.733707 4.174454 4.636671 3.397453 2.022900 6.525287 7.640166 7.962691 8.643919 6.822643 5.749222 2.573893 4.690060 4.389079 4.652864 3.033582 3.982793 2.396281 2.882900 6.497493 8.005536 0.000000 4.814091 6.267840 5.817980 4.554076 5.208191 2.100053 2.100387 5.206161 5.648084 5.191822 5.238935 6.049201 4.891854 3.266449 5.481391 3.830191 3.304334 1.092536 6.269395 6.645079 6.085152 4.349218 4.310736 6.223816 7.071464 4.938733 3.908856 6.005663 6.535673 6.679809 0.000000 C11H13ClN4O2 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 0 255.59629999999987 AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,1,7,6,5,4,3,2/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:31ClOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;;s8s9;s2s8;s9s11;s3s9;s4s6;s4s5;s5s14;s1s7s16;s6s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7636583 0.2051757 0.1783359 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= 9591 NPrTT= 48621 LenC2= 8546 LenP2D= 28149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.20D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1255.09848254489 -1255.06500729509 0.033475249798 -1255.31757695275 -0.252569657654 -1255.33121450945 -0.013637556706 -1255.36097209576 -0.029757586304 -1255.36334788124 -0.002375785486 -1255.36352183999 -0.000173958750 -1255.36358161378 -0.000059773791 -1255.36358452342 -0.000002909637 -1255.36355941752 0.000025105901 -1255.36355933860 0.000000078922 -1255.36355956429 -0.000000225689 -1255.36355977966 -0.000000215369 -1255.36355978741 -0.000000007750 -1255.36355978870 -0.000000001291 -1255.36355978881 -0.000000000113 -1255.36355978878 0.000000000028 -1255.36355979 17 1.250523133529e+03 -5.819157608104e+03 1.877699242959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604878. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 3.76D+02 9.73D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 1.89D+02 2.42D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 1.07D+00 2.44D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 1.64D-03 6.39D-03. 68 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 3.87D-07 4.77D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 2.46D-11 4.69D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 3.49D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 455 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.268 2.948 158.492 4.163 12.111 100.500 382.344 7.118 325.582 6.904 43.766 168.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2261.800S 2018-04-25T13:26:05.000+02:00 -100.71420 -18.77865 -18.76619 -14.09560 -14.04184 -14.03353 -14.02804 -10.02315 -10.00769 -9.99703 -9.99275 -9.97389 -9.97384 -9.97026 -9.94881 -9.92356 -9.92166 -9.90374 -9.19299 -7.01892 -7.00563 -7.00397 -0.98635 -0.94801 -0.93354 -0.93217 -0.87191 -0.84495 -0.78333 -0.78069 -0.72808 -0.69234 -0.66904 -0.63386 -0.62393 -0.61200 -0.57233 -0.54885 -0.52566 -0.52285 -0.50276 -0.48858 -0.47434 -0.45160 -0.44765 -0.44219 -0.42856 -0.42117 -0.40575 -0.39689 -0.39513 -0.38390 -0.37116 -0.35728 -0.34494 -0.33583 -0.32757 -0.32273 -0.31440 -0.29617 -0.28535 -0.28117 -0.27627 -0.27518 -0.27027 -0.25448 -0.24729 -0.23438 -0.22942 -0.22564 -0.10398 -0.07305 -0.03530 -0.02244 0.01642 0.03037 0.05290 0.05734 0.06187 0.07975 0.08229 0.09307 0.09897 0.11238 0.12026 0.12379 0.12798 0.13100 0.13849 0.15025 0.15080 0.16108 0.16340 0.17519 0.18221 0.18659 0.20079 0.20416 0.21013 0.22567 0.23057 0.23453 0.24094 0.24283 0.25941 0.26420 0.26594 0.27949 0.28674 0.29422 0.29508 0.30989 0.31444 0.31618 0.32907 0.34236 0.35150 0.35862 0.37090 0.37717 0.37906 0.38862 0.39610 0.41008 0.41536 0.41972 0.42821 0.43525 0.44125 0.45517 0.46986 0.47444 0.48739 0.50885 0.51598 0.51926 0.53727 0.54672 0.55776 0.58157 0.59333 0.61384 0.62347 0.63350 0.65062 0.66284 0.66774 0.67355 0.68713 0.69666 0.71313 0.72038 0.73728 0.76871 0.77607 0.78851 0.80201 0.81971 0.82916 0.83876 0.86334 0.86483 0.90106 0.91803 0.92902 0.94693 0.95524 0.96357 0.98225 0.99498 1.03692 1.03992 1.07329 1.08879 1.11219 1.11429 1.14009 1.15825 1.17824 1.18570 1.19706 1.20939 1.27296 1.32155 1.35639 1.39523 1.41438 1.45155 1.47613 1.54357 1.65172 1.71906 5.86794 5.89186 5.90275 8.82782 22.32254 22.41680 22.43934 22.47253 22.51370 22.53386 22.58367 22.62305 22.64858 22.66832 22.67470 31.47403 31.48308 31.50327 31.53615 41.48022 41.50722 217.73209 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 Cl O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.027488 -0.425415 -0.432675 -0.202576 -0.032080 -0.026330 0.062852 -0.046685 -0.094745 -0.504459 -0.161913 -0.472982 -0.401303 0.120316 -0.212115 0.114519 -0.302444 -0.361357 0.235611 0.219813 0.233482 0.250248 0.257533 0.261296 0.229879 0.200466 0.246502 0.347787 0.278034 0.332629 0.258624 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 Cl O O N N N N C C C C C C C C C C C 0.027488 -0.077628 -0.100046 -0.202576 -0.032080 -0.026330 0.062852 0.188926 0.125068 -0.020729 0.095620 0.018193 0.045665 0.120316 0.065919 0.114519 -0.302444 -0.102733 0.00000 -1.78324194e+00 -5.52641644e-01 -9.90736252e-01 2.16267732e+02 2.94768437e+00 1.58491610e+02 4.16321072e+00 1.21107061e+01 1.00499534e+02 -8.3824 0.0010 0.0017 0.0019 1.9096 10.8524 19.9215 31.2110 53.1981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2033 30.8419 53.1556 89.9747 113.4302 126.0028 136.7030 181.7595 202.7634 226.3043 247.8028 264.5013 279.7962 308.5612 321.9714 362.5751 371.7481 384.8665 430.8296 484.8284 513.3748 544.0951 557.0385 568.3510 626.7591 642.9135 654.3392 662.9551 746.4347 789.8786 800.3912 825.1943 846.7494 873.8979 887.3261 899.2972 915.7909 944.7075 965.6598 976.6371 1011.9881 1029.4009 1049.8399 1077.1087 1099.8544 1104.8236 1116.0536 1133.4818 1164.4939 1180.9713 1193.8774 1206.5451 1240.9693 1248.2940 1267.7498 1278.6391 1280.4011 1286.7434 1299.9297 1304.2798 1310.0438 1328.1357 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