Gaussian 09 GINC-KIMIK2024 CBGUSER 000223290 EM64L-G09RevD.01 3-Dec-2017 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 262.19809999999984 0 1 AuxInfo=1/0/N:16,17,18,19,20,14,10,11,12,13,21,15,7,5,6,8,9,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34OON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s1s5;s1s6;s5;s6;s8;s9;s7;s3s7;s10;s11;s12s16;s13s17;s14;s3s20;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12523.inp" -scrdir="/scratch/" chk=000223290.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 000223290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 20 21 8 9 4 24 15 21 5 6 7 8 10 9 11 14 15 12 13 16 22 17 23 18 25 19 26 20 27 28 18 29 19 30 31 32 21 33 34 1.3934 1.3934 1.4457 0.9803 1.3564 1.3591 1.5148 1.5148 1.5184 1.3997 1.4044 1.3998 1.4044 1.4009 1.4093 1.4045 1.4045 1.3943 1.0933 1.3944 1.0933 1.3925 1.0877 1.3925 1.0877 1.3969 1.091 1.1006 1.4039 1.0885 1.4039 1.0885 1.0908 1.0908 1.4045 1.087 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 15 2 2 2 5 5 6 4 4 8 4 4 9 4 4 14 1 1 5 1 1 6 5 5 16 6 6 17 8 8 18 9 9 19 7 7 20 3 3 7 10 10 18 11 11 19 12 12 16 13 13 17 14 14 21 3 3 20 1 2 3 4 4 4 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 21 21 21 9 24 21 5 6 7 6 7 7 8 10 10 9 11 11 14 15 15 5 12 12 6 13 13 16 22 22 17 23 23 18 25 25 19 26 26 20 27 27 7 28 28 18 29 29 19 30 30 16 31 31 17 32 32 21 33 33 20 34 34 117.587 110.3803 118.2031 108.7442 108.7456 104.9686 111.4696 111.3259 111.319 121.6234 120.6035 117.7725 121.6217 120.605 117.7728 120.3341 121.0177 118.6482 123.5523 113.6338 122.8138 123.5539 113.6338 122.8123 120.5359 118.8392 120.6248 120.5369 118.8404 120.6226 117.987 119.9442 122.0686 117.9885 119.9438 122.0676 119.2116 120.3016 120.4868 122.5141 116.6884 120.7974 120.3394 119.9391 119.7213 120.3388 119.9383 119.7228 120.5479 119.693 119.7589 120.5475 119.6923 119.7601 118.7529 120.7112 120.5359 122.6701 115.9652 121.3648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 24 24 24 21 21 15 15 2 2 6 6 7 7 2 2 5 5 7 7 2 2 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 15 15 4 4 14 14 1 1 5 5 1 1 6 6 5 5 22 22 6 6 23 23 8 8 25 25 9 9 26 26 7 7 27 27 10 10 29 29 11 11 30 30 14 14 33 33 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 8 8 9 9 4 4 4 15 15 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 5 12 6 13 5 6 7 7 28 20 34 8 10 8 10 8 10 9 11 9 11 9 11 14 15 14 15 14 15 1 12 1 12 16 22 16 22 1 13 1 13 17 23 17 23 20 27 20 27 3 28 3 28 18 25 18 25 19 26 19 26 18 29 18 29 19 30 19 30 16 31 16 31 17 32 17 32 21 33 21 33 12 31 12 31 13 32 13 32 3 34 3 34 5.4857 -174.5561 -5.4881 174.5531 60.7763 -60.7788 -179.9976 0.0024 -179.9965 0.0029 -179.9986 -126.4837 53.7988 -6.6073 173.6753 118.3475 -61.3699 126.4806 -53.8009 6.605 -173.6765 -118.3536 61.3649 -179.9385 0.069 -62.4571 117.5504 62.5819 -117.4106 0.8772 -179.0772 -179.3977 0.648 179.3411 -0.8148 -0.387 179.4571 -0.8725 179.0826 179.4013 -0.6436 -179.3434 0.8104 0.3857 -179.4606 -179.9891 0.0111 0.0035 -179.9962 179.987 -0.0142 -0.0056 179.9932 179.6675 -0.1952 -0.374 179.7633 -179.6707 0.1934 0.3701 -179.7657 -0.1265 -179.9917 -179.9678 0.167 0.1243 179.9891 179.9678 -0.1674 -0.1666 179.9668 179.693 -0.1736 0.1668 -179.9664 -179.6942 0.1725 0.0014 -179.9984 -179.9989 0.0013 0.4128 -179.7207 -179.7218 0.1448 -0.4101 179.7232 179.7249 -0.1418 -0.0048 179.9967 179.995 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10599 LenP2D= 35084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.46D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00008583 0.00000000 0.00000000 0.00000000 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 R37 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 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 2.66701 2.66794 2.81739 1.87361 2.58751 2.57886 2.89262 2.89643 2.91015 2.67339 2.68132 2.67379 2.68110 2.67649 2.67730 2.67074 2.67028 2.65891 2.06967 2.65907 2.06957 2.65815 2.06735 2.65820 2.06735 2.66379 2.07149 2.06460 2.68207 2.06870 2.68174 2.06867 2.06966 2.06959 2.67386 2.06836 2.07153 2.06281 1.87822 2.05072 1.91182 1.91048 1.83043 1.93627 1.93998 1.93183 2.13751 2.08931 2.05634 2.13576 2.09140 2.05599 2.09318 2.13253 2.05733 2.14444 2.01298 2.12577 2.14493 2.01234 2.12591 2.11649 2.06198 2.10471 2.11660 2.06377 2.10281 2.08228 2.07356 2.12734 2.08247 2.07338 2.12733 2.08281 2.09957 2.10080 2.15614 2.03295 2.09406 2.08966 2.09619 2.09733 2.08983 2.09591 2.09744 2.09582 2.08868 2.09868 2.09555 2.08873 2.09890 2.07108 2.11320 2.09891 2.14829 2.02273 2.11217 0.07904 -3.06258 -0.07961 3.06139 1.07060 -1.05600 -3.12918 -0.00073 -3.13345 0.00361 -3.13963 -2.17496 0.95871 -0.06391 3.06977 2.09358 -1.05593 2.17517 -0.95812 0.06332 -3.06997 -2.09883 1.05106 -3.02860 0.13161 -0.96417 2.19604 1.19585 -1.92712 -0.00409 3.13753 -3.13791 0.00371 -3.13629 0.00110 -0.00225 3.13514 0.00525 -3.13571 3.13870 -0.00226 3.13424 -0.00469 0.00058 -3.13836 -3.12125 0.02426 0.00252 -3.13516 3.12105 -0.02972 -0.00229 3.13012 3.14026 0.00160 -0.00136 -3.14002 -3.14012 -0.00168 0.00089 3.13932 -0.00152 -3.14122 -3.13881 0.00468 0.00243 3.14130 3.14131 -0.00301 -0.00254 3.14086 3.13603 -0.00375 0.00219 -3.14088 -3.13614 0.00398 0.00010 -3.14119 3.13777 -0.00351 0.00396 -3.13946 -3.13952 0.00025 -0.00383 3.13925 3.14049 0.00038 -0.00333 3.13999 3.13796 -0.00191 -0.00001 0.00000 0.00018 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00003 0.00005 0.00005 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00003 0.00000 -0.00002 0.00004 0.00001 -0.00003 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-0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 2.66697 2.66790 2.81745 1.87361 2.58747 2.57889 2.89265 2.89646 2.91012 2.67340 2.68131 2.67381 2.68109 2.67647 2.67732 2.67073 2.67027 2.65890 2.06967 2.65907 2.06957 2.65814 2.06735 2.65819 2.06735 2.66380 2.07149 2.06462 2.68205 2.06870 2.68172 2.06867 2.06965 2.06959 2.67384 2.06836 2.07153 2.06283 1.87819 2.05072 1.91183 1.91051 1.83041 1.93623 1.94001 1.93183 2.13752 2.08931 2.05633 2.13577 2.09141 2.05598 2.09327 2.13244 2.05733 2.14444 2.01297 2.12578 2.14493 2.01233 2.12592 2.11648 2.06199 2.10471 2.11660 2.06379 2.10279 2.08227 2.07356 2.12735 2.08247 2.07338 2.12733 2.08280 2.09959 2.10079 2.15614 2.03297 2.09404 2.08967 2.09619 2.09733 2.08985 2.09590 2.09743 2.09583 2.08868 2.09868 2.09555 2.08873 2.09890 2.07108 2.11318 2.09892 2.14828 2.02273 2.11217 0.07905 -3.06257 -0.07961 3.06139 1.07059 -1.05599 -3.12917 -0.00074 -3.13342 0.00360 -3.13960 -2.17497 0.95870 -0.06390 3.06977 2.09358 -1.05593 2.17516 -0.95812 0.06332 -3.06997 -2.09884 1.05106 -3.02860 0.13161 -0.96416 2.19605 1.19584 -1.92714 -0.00409 3.13753 -3.13791 0.00371 -3.13628 0.00110 -0.00225 3.13514 0.00525 -3.13571 3.13870 -0.00226 3.13423 -0.00469 0.00058 -3.13835 -3.12126 0.02425 0.00251 -3.13517 3.12107 -0.02974 -0.00227 3.13010 3.14026 0.00160 -0.00136 -3.14002 -3.14011 -0.00168 0.00089 3.13932 -0.00152 -3.14123 -3.13880 0.00468 0.00244 3.14130 3.14130 -0.00302 -0.00254 3.14087 3.13603 -0.00375 0.00219 -3.14088 -3.13614 0.00398 0.00009 -3.14119 3.13777 -0.00351 0.00396 -3.13946 -3.13952 0.00025 -0.00383 3.13925 3.14049 0.00038 -0.00331 3.13998 3.13797 -0.00193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000019 0.000365 0.000086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.474770e-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 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 20 21 8 9 4 24 15 21 5 6 7 8 10 9 11 14 15 12 13 16 22 17 23 18 25 19 26 20 27 28 18 29 19 30 31 32 21 33 34 1.4113 1.4118 1.4909 0.9915 1.3693 1.3647 1.5307 1.5327 1.54 1.4147 1.4189 1.4149 1.4188 1.4163 1.4168 1.4133 1.4131 1.407 1.0952 1.4071 1.0952 1.4066 1.094 1.4067 1.094 1.4096 1.0962 1.0925 1.4193 1.0947 1.4191 1.0947 1.0952 1.0952 1.4149 1.0945 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 15 2 2 2 5 5 6 4 4 8 4 4 9 4 4 14 1 1 5 1 1 6 5 5 16 6 6 17 8 8 18 9 9 19 7 7 20 3 3 7 10 10 18 11 11 19 12 12 16 13 13 17 14 14 21 3 3 20 1 2 3 4 4 4 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 21 21 21 9 24 21 5 6 7 6 7 7 8 10 10 9 11 11 14 15 15 5 12 12 6 13 13 16 22 22 17 23 23 18 25 25 19 26 26 20 27 27 7 28 28 18 29 29 19 30 30 16 31 31 17 32 32 21 33 33 20 34 34 118.1906 107.614 117.4979 109.5393 109.4625 104.8759 110.9401 111.1528 110.6858 122.4701 119.7089 117.8196 122.37 119.8287 117.7997 119.9303 122.1852 117.8763 122.8672 115.3351 121.7977 122.8955 115.2989 121.8056 121.266 118.1427 120.5908 121.2723 118.2453 120.4822 119.3057 118.8064 121.8877 119.317 118.7959 121.8868 119.3362 120.2966 120.3669 123.5377 116.4793 119.981 119.7286 120.1031 120.1683 119.7386 120.0868 120.1745 120.0819 119.6723 120.2457 120.0664 119.6755 120.2581 118.6639 121.0772 120.2589 123.0877 115.894 121.0183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 24 24 24 21 21 15 15 2 2 6 6 7 7 2 2 5 5 7 7 2 2 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 15 15 4 4 14 14 1 1 5 5 1 1 6 6 5 5 22 22 6 6 23 23 8 8 25 25 9 9 26 26 7 7 27 27 10 10 29 29 11 11 30 30 14 14 33 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 8 8 9 9 4 4 4 15 15 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 5 12 6 13 5 6 7 7 28 20 34 8 10 8 10 8 10 9 11 9 11 9 11 14 15 14 15 14 15 1 12 1 12 16 22 16 22 1 13 1 13 17 23 17 23 20 27 20 27 3 28 3 28 18 25 18 25 19 26 19 26 18 29 18 29 19 30 19 30 16 31 16 31 17 32 17 32 21 33 21 33 12 31 12 31 13 32 13 32 3 34 3 4.5288 -175.4728 -4.5611 175.4049 61.3409 -60.5043 -179.2885 -0.042 -179.5332 0.2069 -179.8875 -124.6163 54.9302 -3.6618 175.8847 119.9534 -60.5001 124.6278 -54.8964 3.6281 -175.8962 -120.2543 60.2215 -173.5262 7.5404 -55.2428 125.8238 68.5174 -110.416 -0.2342 179.7674 -179.7888 0.2128 -179.6963 0.0627 -0.1289 179.6302 0.3009 -179.6629 179.8343 -0.1295 179.5787 -0.2688 0.033 -179.8145 -178.8345 1.3897 0.1443 -179.6315 178.823 -1.7028 -0.1313 179.3429 179.9239 0.0916 -0.0777 -179.91 -179.9154 -0.0965 0.051 179.8699 -0.0871 -179.9789 -179.8403 0.2679 0.1395 179.9833 179.9836 -0.1726 -0.1455 179.9582 179.6814 -0.2149 0.1256 -179.9591 -179.6874 0.2279 0.0056 -179.9767 179.7812 -0.2011 0.2268 -179.8775 -179.8814 0.0142 -0.2196 179.8655 179.9367 0.0219 -0.1908 179.9083 179.7917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:16,17,18,19,20,14,10,11,12,13,21,15,7,5,6,8,9,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34OON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s1s5;s1s6;s5;s6;s8;s9;s7;s3s7;s10;s11;s12s16;s13s17;s14;s3s20;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.049597 0.000000 6.452412 3.976911 0.000000 2.966969 1.445743 3.809105 0.000000 2.461066 2.406693 4.732241 1.514771 0.000000 2.461082 2.406712 4.731179 1.514770 2.503735 0.000000 4.036055 2.351533 2.425027 1.518397 2.504590 2.504486 0.000000 1.393412 3.549274 5.929336 2.545049 1.399738 2.815531 3.587089 0.000000 1.393394 3.549270 5.928550 2.545040 2.815497 1.399754 3.587033 2.383571 0.000000 3.708795 2.939412 4.815568 2.536348 1.404435 3.819334 3.092352 2.400776 4.215815 0.000000 3.708788 2.939473 4.813485 2.536352 3.819332 1.404420 3.092189 4.215835 2.400779 5.038427 0.000000 2.341681 4.727446 6.982475 3.851564 2.462266 4.214928 4.771492 1.404534 3.621295 2.816007 5.610714 0.000000 2.341664 4.727419 6.981181 3.851548 4.214891 2.462261 4.771422 3.621295 1.404532 5.610690 2.815986 4.674105 0.000000 4.116476 3.680608 2.811293 2.533128 3.096097 3.097027 1.400927 3.810536 3.811280 3.711419 3.712971 4.858045 4.859223 0.000000 5.368651 2.624831 1.356387 2.548905 3.583428 3.582300 1.409274 4.834139 4.833357 3.798924 3.796805 5.961844 5.960606 2.416964 0.000000 4.155227 4.257563 6.036526 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13226 0.85936 0.94352 0.90522 1.22678 0.98695 1.24896 0.38602 0.14378 0.42323 1.13229 0.85945 0.93928 0.92343 1.13060 1.35221 0.97915 0.33996 0.54276 0.25121 1.15977 0.83033 0.89142 0.73541 1.09187 0.81173 1.01943 0.14106 0.28809 0.01799 1.17433 0.81357 0.73160 0.65133 0.91713 0.91076 0.73885 0.09060 0.01344 0.01590 1.17425 0.81383 0.74529 0.36678 0.87678 0.91866 0.84517 -0.08470 -0.10806 0.17399 1.17425 0.81383 0.74529 0.36673 0.87756 0.91833 0.84472 -0.08355 -0.10908 0.17364 1.17435 0.81383 0.75470 0.40368 0.90236 0.77591 0.92967 -0.19027 0.24220 -0.23462 1.17437 0.81374 0.76987 0.34502 0.90930 0.80654 0.85033 0.09451 -0.00351 0.16941 1.17437 0.81374 0.76986 0.34502 0.90203 0.81140 0.85275 0.10094 -0.00848 0.16794 1.17435 0.81396 0.75349 0.55191 0.90336 0.91748 0.80693 0.20613 0.01332 0.21876 1.17435 0.81396 0.75349 0.55197 0.90233 0.91891 0.80656 0.20960 0.01042 0.21813 1.17431 0.81404 0.75000 0.53985 0.90219 0.91562 0.82768 0.19789 0.02083 0.22522 1.17431 0.81404 0.75000 0.53984 0.90308 0.91536 0.82705 0.19656 0.02117 0.22619 1.17436 0.81397 0.75603 0.52864 0.94723 0.74509 0.93418 0.09084 0.21238 0.10826 1.17440 0.81403 0.76010 0.57322 0.86836 0.74498 0.97865 0.13909 0.21444 0.23576 1.17435 0.81412 0.75187 0.52388 0.87848 0.94128 0.81158 0.04662 0.12876 0.18041 1.17435 0.81412 0.75187 0.52386 0.87887 0.94156 0.81091 0.05247 0.12435 0.17902 1.17439 0.81411 0.75595 0.53558 0.88256 0.93691 0.79875 0.06718 0.08723 0.16778 1.17439 0.81411 0.75594 0.53558 0.88102 0.93851 0.79870 0.06094 0.09113 0.17013 1.17437 0.81410 0.75699 0.50199 0.92102 0.75844 0.94933 -0.07426 0.24415 0.14593 1.17442 0.81418 0.76760 0.50490 0.96330 0.75173 0.87196 0.16925 0.22241 0.11463 0.51419 0.21837 0.51419 0.21839 0.48852 0.16112 0.51395 0.21858 0.51395 0.21858 0.51716 0.23337 0.50848 0.19287 0.51833 0.24688 0.51833 0.24686 0.51779 0.24599 0.51779 0.24599 0.51721 0.24881 0.51658 0.24326 2.9984 0.0487 -1.3452 3.2867 -127.9901 -106.9985 -116.3373 -0.3350 6.3222 0.0156 -10.8815 10.1101 0.7713 -0.3350 6.3222 0.0156 69.5501 -3.1293 1.0651 31.8670 -2.6776 -51.0779 -3.1772 -2.1759 5.6368 -1.5584 -3462.9415 -2675.4734 -697.7310 -6.6177 143.8075 -8.2697 2.9456 59.8835 16.5124 -1006.8993 -634.9375 -675.9188 9.6082 -68.9204 3.2113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:16,17,18,19,20,14,10,11,12,13,21,15,7,5,6,8,9,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34OON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s1s5;s1s6;s5;s6;s8;s9;s7;s3s7;s10;s11;s12s16;s13s17;s14;s3s20;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.112052 0.000000 6.542139 4.056416 0.000000 3.004263 1.490898 3.864829 0.000000 2.481989 2.468277 4.841404 1.530711 0.000000 2.482941 2.468761 4.735179 1.532723 2.523749 0.000000 4.102098 2.402748 2.454712 1.539984 2.532963 2.527521 0.000000 1.411322 3.616851 6.050809 2.582552 1.414697 2.849170 3.646683 0.000000 1.411813 3.616720 5.969723 2.583283 2.848190 1.414910 3.643016 2.422313 0.000000 3.746544 2.994978 4.949695 2.551296 1.418895 3.850319 3.101665 2.426562 4.264108 0.000000 3.747083 2.997043 4.739789 2.554502 3.850693 1.418776 3.093712 4.264922 2.426388 5.077091 0.000000 2.386686 4.783724 7.118343 3.885922 2.470994 4.259496 4.825777 1.413295 3.680732 2.822091 5.672276 0.000000 2.386419 4.783455 6.983231 3.887018 4.258183 2.471063 4.820974 3.680031 1.413054 5.671106 2.821856 4.767405 0.000000 4.191818 3.743190 2.837644 2.560098 3.062875 3.169702 1.416337 3.828892 3.911593 3.617096 3.798214 4.853137 4.982160 0.000000 5.440486 2.693843 1.369251 2.589028 3.685762 3.568833 1.416764 4.941949 4.858883 3.931957 3.710038 6.082429 5.949965 2.426864 0.000000 4.218767 4.319042 6.193661 3.855786 2.462793 4.983145 4.416261 2.809805 5.089642 1.407033 6.303446 2.448339 6.437239 4.679444 5.278987 0.000000 4.218941 4.320504 5.949499 3.858774 4.983059 2.462841 4.408794 5.089914 2.809534 6.303154 1.407120 6.437942 2.448018 4.886318 5.038993 7.435701 0.000000 3.685363 5.063107 7.175521 4.377837 2.847339 5.145196 5.133056 2.433545 4.852478 2.444321 6.551174 1.406634 6.054924 5.208445 6.218430 1.419290 7.491018 0.000000 3.685418 5.063715 6.970725 4.380169 5.144595 2.847627 5.126923 4.852328 2.433499 6.550537 2.444369 6.055303 1.406659 5.391670 6.020522 7.490749 1.419115 7.275603 0.000000 5.557007 4.831243 2.443907 3.852021 4.393667 4.450346 2.439122 5.190965 5.237367 4.709765 4.816215 6.110765 6.189317 1.409616 2.769482 5.698013 5.828462 6.328560 6.444467 0.000000 6.563997 4.911737 1.364672 4.321988 5.096144 5.060975 2.782241 6.126297 6.098498 5.248129 5.180189 7.106190 7.060082 2.429511 2.337238 6.351439 6.270754 7.200309 7.131345 1.414946 0.000000 4.636059 2.788413 4.308730 2.718537 2.163039 4.209040 2.922272 3.413562 4.915658 1.095225 5.237712 3.917238 6.322237 3.641253 3.364335 2.178926 6.570286 3.442557 7.031508 4.532516 4.782352 0.000000 4.637816 2.794510 4.061101 2.724008 4.211969 2.164022 2.914484 4.918467 3.414155 5.240346 1.095171 6.325392 3.916974 3.823859 3.098002 6.573071 2.177804 7.034412 3.441782 4.643730 4.705225 5.169884 0.000000 3.940189 0.991472 5.046554 2.024944 2.640006 2.633263 3.271210 3.524550 3.519073 3.231913 3.221806 4.616022 4.607348 4.522999 3.682756 4.385488 4.373415 4.968194 4.956895 5.707578 5.878583 3.229412 3.223309 0.000000 2.564026 5.688965 8.055387 4.746204 3.447283 4.841270 5.716780 2.164310 3.971187 3.915646 6.210233 1.093993 4.796804 5.632431 7.029938 3.452651 6.778136 2.191175 6.171719 6.879563 7.967848 5.010640 6.984151 5.440968 0.000000 2.563110 5.688160 7.941154 4.746656 4.839395 3.447283 5.712792 3.969734 2.163979 6.208597 3.915407 4.796034 1.093993 5.739674 6.920196 6.776925 3.452364 6.170731 2.191190 6.946938 7.928660 6.980837 5.010391 5.433124 4.574568 0.000000 3.487409 4.171810 3.933817 2.765215 2.875773 3.100365 2.184971 3.240850 3.433981 3.602600 3.959674 4.170090 4.464794 1.096186 3.429433 4.453311 4.878312 4.692119 5.089520 2.179667 3.430329 3.938490 4.272682 4.781719 4.819551 5.066775 0.000000 5.800534 2.294982 2.098215 2.806000 3.967532 3.794340 2.178954 5.284163 5.160537 4.143535 3.804886 6.433058 6.232920 3.423864 1.092538 5.517406 5.148091 6.526483 6.224010 3.861676 3.312356 3.460675 3.041063 3.235711 7.404992 7.238622 4.344829 0.000000 5.313293 5.007510 6.579051 4.724192 3.451776 5.966732 5.116086 3.904512 6.162610 2.173299 7.237244 3.440069 7.521575 5.382908 5.783973 1.094711 8.425480 2.185037 8.547483 6.234899 6.758829 2.513465 7.406568 5.112509 4.362206 7.871143 5.266170 5.971882 0.000000 5.313449 5.009271 6.287944 4.727267 5.966734 3.451655 5.107773 6.162907 3.904223 7.236992 2.173187 7.522298 3.439846 5.609803 5.506998 8.425498 1.094693 8.547777 2.184930 6.384873 6.662676 7.403735 2.511452 5.099721 7.872364 4.362066 5.721426 5.539966 9.385866 0.000000 4.554452 6.121840 8.160914 5.473041 3.942551 6.206255 6.191388 3.426744 5.812892 3.438318 7.617988 2.168731 6.934710 6.186016 7.255393 2.186284 8.512005 1.095214 8.210674 7.234875 8.131108 4.351780 8.124516 5.985093 2.526820 6.929125 5.622439 7.566493 2.521097 9.580157 0.000000 4.554242 6.122357 7.936094 5.475339 6.205470 3.942804 6.185190 5.812436 3.426626 7.617194 3.438402 6.934747 2.168758 6.379628 7.043702 8.511536 2.186229 8.210406 1.095179 7.362127 8.055117 8.121514 4.350756 5.973119 6.929732 2.526866 6.039624 7.240816 9.579666 2.521202 9.100760 0.000000 6.005483 5.840217 3.422741 4.743193 5.107193 5.206588 3.440805 5.707200 5.793095 5.414386 5.601933 6.494166 6.643376 2.185825 3.863415 6.231231 6.471253 6.726801 6.945914 1.094527 2.181940 5.346193 5.537728 6.676228 7.161184 7.291800 2.528779 4.955260 6.747244 7.026163 7.545249 7.790055 0.000000 7.607446 5.956255 2.090596 5.417351 6.163580 6.121182 3.877859 7.175414 7.140794 6.236366 6.152742 8.104993 8.045794 3.433745 3.312359 7.273401 7.170026 8.144594 8.055067 2.191417 1.096206 5.721303 5.626928 6.933371 8.953593 8.902533 4.353660 4.181907 7.595885 7.470379 9.030811 8.930250 2.531382 0.000000 0.3685382 0.3409383 0.2143113 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10576 LenP2D= 34919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.79D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -897.450265686652 -897.504667024844 -0.054401338192 -897.659080551021 -0.154413526177 -897.670489770175 -0.011409219154 -897.722346000916 -0.051856230741 -897.724626579288 -0.002280578371 -897.724709829847 -0.000083250559 -897.724769749534 -0.000059919686 -897.724772938369 -0.000003188835 -897.724631042092 0.000141896276 -897.724631168269 -0.000000126176 -897.724631484918 -0.000000316649 -897.724631814691 -0.000000329773 -897.724631833432 -0.000000018742 -897.724631834404 -0.000000000971 -897.724631834550 -0.000000000146 -897.724631834556 -0.000000000005 -897.724631834545 0.000000000011 -897.724631835 18 8.941569425010e+02 -5.271572629087e+03 1.889308849232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17965704e+00 1.91430212e-02 -5.29245951e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 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 1 0.002843214 0.000009871 -0.003446749 -0.013527192 -0.000044120 0.023169925 -0.012008811 -0.000218638 0.002922268 0.004538349 0.000102919 -0.002568607 0.000609668 0.003871377 -0.004220229 0.000746675 -0.003949445 -0.004140056 0.000770738 0.000046504 0.005888006 0.009468033 -0.003721950 -0.006297807 0.009299313 0.004001737 -0.006387969 -0.007579053 -0.001408336 0.004568764 -0.007633271 0.001177573 0.004519979 -0.000319473 -0.000965959 0.000507944 -0.000369753 0.000964293 0.000492139 0.005485360 0.000068370 -0.004066485 -0.000031854 0.000118082 0.007935585 -0.004934850 -0.009013384 0.004188526 -0.005358332 0.008870152 0.004001061 0.007354908 -0.010187476 -0.003688203 0.006915745 0.010415925 -0.003910471 -0.003185963 -0.000163317 -0.007037757 -0.006293844 -0.000138915 0.000846746 -0.001167645 0.000357780 0.000396573 -0.001131530 -0.000360999 0.000402149 0.008058742 0.000202960 0.002210048 0.002916603 0.001691281 -0.001713299 0.002990525 -0.001601034 -0.001676189 0.002743060 0.000026100 -0.002208971 0.000459222 -0.000053595 -0.006109059 -0.001616032 -0.003926808 0.001286762 -0.001788523 0.003878267 0.001196374 0.001689110 -0.002716860 -0.000801791 0.001563493 0.002764812 -0.000866773 -0.001429398 -0.000090258 -0.005077129 -0.000077236 -0.000006909 -0.000315305 0.023169925 0.004961551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -897.731208603046 -897.731209380328 -0.000000777281 -897.731106580520 0.000102799807 -897.731107291412 -0.000000710892 -897.731107067332 0.000000224080 -897.731107362306 -0.000000294974 -897.731107368245 -0.000000005939 -897.731107368437 -0.000000000192 -897.731107368542 -0.000000000105 -897.731107368581 -0.000000000040 -897.731107369 10 8.933113968872e+02 -5.237335926508e+03 1.872707624477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822833 -18.773202 -13.997044 -9.993593 -9.981667 -9.981272 -9.935086 -9.930379 -9.929952 -9.929825 -9.928054 -9.924346 -9.921214 -9.920597 -9.918477 -9.917992 -9.917989 -9.917583 -9.917228 -9.914333 -9.913901 -1.008171 -0.943773 -0.861323 -0.797938 -0.792308 -0.751026 -0.718883 -0.707373 -0.692551 -0.691209 -0.672928 -0.623339 -0.590791 -0.584365 -0.570050 -0.550487 -0.547876 -0.515570 -0.511852 -0.481437 -0.469073 -0.450529 -0.442355 -0.429916 -0.426488 -0.421655 -0.417478 -0.401716 -0.394753 -0.394158 -0.387208 -0.383908 -0.356608 -0.353816 -0.348844 -0.347432 -0.342165 -0.325735 -0.324814 -0.319147 -0.319124 -0.306622 -0.288372 -0.267726 -0.249477 -0.244097 -0.239026 -0.236598 -0.222364 -0.203389 -0.196428 -0.065228 -0.063257 -0.059628 -0.045973 -0.038839 -0.029501 0.043518 0.051032 0.074325 0.077315 0.087532 0.089855 0.094003 0.111012 0.124601 0.125719 0.129054 0.131712 0.132903 0.140390 0.143646 0.146642 0.154602 0.170406 0.176055 0.177179 0.185113 0.195811 0.200651 0.205543 0.225813 0.226287 0.229131 0.232956 0.246220 0.249856 0.257954 0.263227 0.266660 0.269323 0.273747 0.282388 0.283780 0.303957 0.310639 0.312854 0.322990 0.326264 0.327730 0.335717 0.339335 0.345074 0.352352 0.355881 0.357071 0.358142 0.360221 0.363470 0.369049 0.372807 0.383149 0.384754 0.396951 0.400714 0.405820 0.410271 0.414534 0.418165 0.426367 0.430657 0.439012 0.448362 0.461537 0.472832 0.485882 0.487757 0.495781 0.502992 0.514651 0.524631 0.530249 0.554118 0.557430 0.566061 0.582847 0.592279 0.608898 0.610227 0.617313 0.622031 0.623254 0.635677 0.645773 0.653547 0.655873 0.681240 0.688194 0.693038 0.703499 0.708875 0.755882 0.784320 0.826103 0.831530 0.835080 0.861319 0.869653 0.880736 0.889648 0.912377 0.927931 0.938029 0.943898 0.949740 0.960031 0.967983 0.978288 0.990435 0.998353 1.006712 1.032086 1.053097 1.059805 1.104330 1.132628 1.136113 1.151459 1.164021 1.183259 1.203716 1.214577 1.254646 1.270559 1.295837 1.335116 1.344311 1.406854 1.422889 1.475532 1.493308 1.513839 1.761882 1.785319 22.264510 22.386398 22.394577 22.509002 22.539179 22.542531 22.564758 22.574823 22.592747 22.645530 22.654559 22.664443 22.669603 22.685544 22.727023 22.754217 22.774994 22.781939 31.524450 41.541487 41.556155 29.114969 29.117182 22.046599 15.958257 15.954501 15.954582 15.955745 15.954244 15.952904 15.952795 15.953641 15.954306 15.955877 15.955882 15.954062 15.954682 15.954347 15.954152 15.954151 15.955628 15.955626 2.537389 2.468415 1.828712 1.540032 1.636382 1.653207 1.698320 1.705678 1.666389 1.655282 1.723424 1.707292 1.703573 1.459778 1.564669 1.532344 1.632955 1.613600 1.387095 1.354621 1.178104 1.427354 1.474077 1.368349 1.332756 1.426086 1.608755 1.406057 1.303609 1.297855 1.416812 1.464486 1.322141 1.085612 1.623044 1.481256 1.036675 1.524691 1.410551 1.594354 2.012815 1.305502 1.972513 1.393448 1.410624 1.195037 1.319415 1.539802 1.615384 1.718310 1.856934 1.455459 1.577109 1.495877 1.458720 1.537041 1.744457 1.673157 2.186606 1.793185 1.811220 1.647139 1.513099 1.265207 1.442604 1.160921 1.521691 1.319507 1.183347 1.242493 1.291417 1.353768 1.304278 1.651564 1.576115 2.400233 1.698221 1.902641 1.655643 1.658621 1.353683 1.127596 1.032888 1.077075 1.235227 1.420641 1.411429 1.354979 1.435683 1.431520 1.548608 1.352630 1.241670 1.210278 1.799839 1.547122 1.596780 1.602599 2.101004 1.460467 1.639859 1.603129 1.950390 1.699763 1.730305 1.734874 1.800091 1.746516 1.748438 1.621106 1.995322 1.998009 1.817363 1.863766 1.890142 1.593147 1.849360 2.115641 1.880324 1.731775 1.782960 2.032560 2.108255 2.160240 2.282305 2.146062 2.160967 2.282894 2.037557 2.018550 1.988681 1.929132 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236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13229 0.85936 0.94418 0.91038 1.22095 0.97527 1.24974 0.38739 0.15714 0.43013 1.13238 0.85937 0.94539 0.93288 1.11085 1.35095 0.96733 0.33185 0.54496 0.27188 1.15982 0.83029 0.89381 0.74917 1.08017 0.81503 1.01162 0.14401 0.28843 0.02585 1.17442 0.81359 0.72725 0.68911 0.90439 0.90000 0.72414 0.09762 0.02280 0.02322 1.17430 0.81387 0.74346 0.39872 0.87143 0.91047 0.83666 -0.08997 -0.10503 0.17537 1.17430 0.81387 0.74412 0.39283 0.87088 0.90887 0.83694 -0.08661 -0.10442 0.16612 1.17439 0.81387 0.75389 0.41962 0.89396 0.77428 0.91938 -0.18274 0.24039 -0.23141 1.17441 0.81378 0.76807 0.36878 0.89971 0.79893 0.84589 0.09261 -0.01199 0.17266 1.17441 0.81378 0.76827 0.36769 0.89080 0.80665 0.84684 0.10043 -0.01863 0.17086 1.17438 0.81397 0.75384 0.55997 0.90256 0.91096 0.79892 0.20330 0.01070 0.21830 1.17438 0.81397 0.75393 0.56094 0.90196 0.91162 0.79916 0.20528 0.00509 0.21980 1.17433 0.81407 0.74931 0.54991 0.90145 0.90753 0.82280 0.19300 0.01664 0.22777 1.17433 0.81407 0.74962 0.54774 0.90281 0.90652 0.82235 0.19073 0.01805 0.22818 1.17440 0.81399 0.75640 0.53857 0.94166 0.74183 0.92512 0.08874 0.21468 0.10609 1.17441 0.81403 0.76081 0.57416 0.86403 0.74539 0.97578 0.13800 0.21972 0.23622 1.17438 0.81414 0.75169 0.53738 0.87407 0.93643 0.80338 0.04848 0.12680 0.18625 1.17439 0.81414 0.75185 0.53528 0.87494 0.93568 0.80297 0.05560 0.11986 0.18665 1.17442 0.81414 0.75585 0.54684 0.87930 0.93028 0.79155 0.06562 0.08784 0.17606 1.17442 0.81414 0.75588 0.54596 0.87771 0.93199 0.79165 0.05897 0.09462 0.17701 1.17440 0.81412 0.75656 0.51229 0.91406 0.75838 0.94138 -0.07068 0.24547 0.14390 1.17444 0.81419 0.76836 0.50750 0.96032 0.74980 0.86787 0.16823 0.22382 0.11225 0.51308 0.22197 0.51351 0.22302 0.48534 0.16707 0.51125 0.22799 0.51127 0.22813 0.51454 0.23752 0.51246 0.18871 0.51517 0.25200 0.51515 0.25217 0.51521 0.25035 0.51524 0.25022 0.51373 0.25600 0.51628 0.24387 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N 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 H -0.266812 -0.447841 0.001793 -0.076530 0.270712 0.283093 0.424362 0.077161 0.078899 -0.346909 -0.346138 -0.356815 -0.354412 -0.301491 -0.502555 -0.253015 -0.251355 -0.221903 -0.222352 -0.189885 -0.346772 0.264951 0.263475 0.347588 0.260760 0.260599 0.247942 0.298832 0.232832 0.232682 0.234434 0.234549 0.230273 0.239848 0.00000 1.17446564e+00 -7.51446906e-02 -5.91538804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9852 -0.1910 -1.5035 3.3479 -127.8525 -105.9567 -117.6145 0.6052 6.5638 0.6508 -10.7113 11.1845 -0.4732 0.6052 6.5638 0.6508 67.7251 -4.6464 -1.5741 33.2114 -8.0530 -51.8282 -3.6338 -3.7563 4.4036 -1.6446 -3523.3489 -2723.7884 -707.9418 32.0268 150.9644 9.8494 -16.5083 66.9785 0.3550 -1026.5343 -645.1921 -695.1305 0.5892 -71.6960 9.9440 0 -897.7311074 6.525E-9 2.88E-5 -7.9635722,8.3154056,-0.3518334,0.4499675,4.8799934,0.4838865 C01 [X(C18H13N1O2)] 1.1744656 -0.0751447 -0.5915388 @ -0.000047442 -0.000003658 0.000017600 0.000052859 0.000001643 0.000175387 0.000030071 0.000024742 -0.000013164 -0.000030663 0.000012471 -0.000119860 -0.000004360 0.000045402 -0.000016915 -0.000010515 -0.000027474 0.000002554 0.000042072 0.000000100 -0.000048461 0.000005786 0.000028634 0.000001109 0.000008697 -0.000024632 0.000004436 -0.000019830 -0.000016328 -0.000013035 -0.000023237 0.000009794 -0.000014743 0.000043293 -0.000022560 -0.000013591 0.000040933 0.000025479 -0.000019117 0.000021191 -0.000009037 0.000016016 -0.000049686 -0.000034620 0.000048876 0.000007727 0.000000733 0.000003362 0.000000663 0.000003621 -0.000003558 0.000003688 -0.000012646 0.000018080 0.000000169 0.000015783 0.000009642 -0.000019608 0.000002684 -0.000014390 -0.000017380 -0.000015117 -0.000044073 0.000005209 -0.000004650 0.000003821 -0.000003513 0.000006864 0.000002955 -0.000040212 0.000000471 0.000009163 -0.000005405 -0.000002175 0.000016282 -0.000008629 0.000003786 0.000012010 0.000013603 -0.000024033 0.000003242 0.000006621 0.000019213 -0.000017937 0.000002030 -0.000000153 0.000006587 -0.000004532 0.000001643 -0.000001871 0.000000889 -0.000005801 0.000012141 -0.000005406 0.000008184 0.000002711 0.000002426 -0.000004489 -0.000008834 0.000002491 -0.000003874 -0.000016427 262.19809999999984 AuxInfo=1/0/N:16,17,18,19,20,14,10,11,12,13,21,15,7,5,6,8,9,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34OON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s1s5;s1s6;s5;s6;s8;s9;s7;s3s7;s10;s11;s12s16;s13s17;s14;s3s20;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000223290 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:16,17,18,19,20,14,10,11,12,13,21,15,7,5,6,8,9,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34OON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s1s5;s1s6;s5;s6;s8;s9;s7;s3s7;s10;s11;s12s16;s13s17;s14;s3s20;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23306.inp" -scrdir="/scratch/" chk=000223290-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 000223290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000066 0.133233 0.029659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.937395e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.5857956458 236 556 236 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:16,17,18,19,20,14,10,11,12,13,21,15,7,5,6,8,9,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34OON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s1s5;s1s6;s5;s6;s8;s9;s7;s3s7;s10;s11;s12s16;s13s17;s14;s3s20;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.112052 0.000000 6.542139 4.056417 0.000000 3.004263 1.490898 3.864830 0.000000 2.481990 2.468276 4.841404 1.530711 0.000000 2.482942 2.468761 4.735179 1.532722 2.523749 0.000000 4.102098 2.402748 2.454712 1.539984 2.532963 2.527520 0.000000 1.411322 3.616850 6.050809 2.582551 1.414697 2.849170 3.646683 0.000000 1.411813 3.616719 5.969723 2.583282 2.848191 1.414910 3.643015 2.422313 0.000000 3.746544 2.994978 4.949695 2.551296 1.418894 3.850318 3.101666 2.426562 4.264107 0.000000 3.747083 2.997043 4.739789 2.554502 3.850693 1.418776 3.093711 4.264921 2.426388 5.077090 0.000000 2.386687 4.783724 7.118344 3.885922 2.470995 4.259496 4.825778 1.413296 3.680732 2.822091 5.672276 0.000000 2.386418 4.783455 6.983231 3.887018 4.258184 2.471064 4.820974 3.680031 1.413054 5.671105 2.821856 4.767405 0.000000 4.191817 3.743190 2.837644 2.560097 3.062875 3.169702 1.416337 3.828891 3.911592 3.617096 3.798214 4.853137 4.982160 0.000000 5.440486 2.693843 1.369252 2.589028 3.685762 3.568832 1.416763 4.941948 4.858882 3.931957 3.710037 6.082430 5.949965 2.426864 0.000000 4.218768 4.319042 6.193662 3.855786 2.462793 4.983145 4.416262 2.809805 5.089641 1.407033 6.303446 2.448339 6.437239 4.679443 5.278988 0.000000 4.218941 4.320504 5.949500 3.858774 4.983060 2.462842 4.408795 5.089914 2.809534 6.303154 1.407121 6.437943 2.448018 4.886318 5.038993 7.435701 0.000000 3.685363 5.063106 7.175521 4.377836 2.847338 5.145196 5.133056 2.433545 4.852478 2.444320 6.551173 1.406633 6.054923 5.208444 6.218429 1.419289 7.491017 0.000000 3.685417 5.063715 6.970724 4.380169 5.144595 2.847627 5.126922 4.852328 2.433499 6.550537 2.444369 6.055303 1.406659 5.391669 6.020521 7.490749 1.419114 7.275602 0.000000 5.557008 4.831244 2.443907 3.852021 4.393667 4.450346 2.439122 5.190965 5.237366 4.709765 4.816215 6.110765 6.189318 1.409616 2.769482 5.698013 5.828462 6.328559 6.444467 0.000000 6.563997 4.911738 1.364672 4.321988 5.096144 5.060975 2.782241 6.126297 6.098498 5.248129 5.180189 7.106191 7.060082 2.429511 2.337238 6.351440 6.270755 7.200309 7.131345 1.414946 0.000000 4.636059 2.788413 4.308731 2.718536 2.163038 4.209039 2.922272 3.413561 4.915657 1.095225 5.237711 3.917238 6.322236 3.641253 3.364336 2.178926 6.570286 3.442557 7.031508 4.532516 4.782353 0.000000 4.637816 2.794511 4.061101 2.724008 4.211970 2.164022 2.914483 4.918466 3.414155 5.240346 1.095171 6.325392 3.916974 3.823859 3.098001 6.573072 2.177804 7.034411 3.441782 4.643730 4.705225 5.169884 0.000000 3.940190 0.991471 5.046554 2.024944 2.640006 2.633262 3.271210 3.524550 3.519073 3.231913 3.221806 4.616022 4.607348 4.522998 3.682755 4.385489 4.373416 4.968194 4.956895 5.707578 5.878584 3.229412 3.223308 0.000000 2.564027 5.688964 8.055387 4.746204 3.447283 4.841270 5.716780 2.164310 3.971187 3.915646 6.210233 1.093992 4.796804 5.632430 7.029938 3.452651 6.778136 2.191175 6.171719 6.879563 7.967848 5.010640 6.984151 5.440968 0.000000 2.563109 5.688160 7.941154 4.746657 4.839396 3.447284 5.712793 3.969734 2.163979 6.208597 3.915408 4.796035 1.093994 5.739674 6.920197 6.776925 3.452364 6.170730 2.191190 6.946938 7.928661 6.980838 5.010392 5.433125 4.574568 0.000000 3.487410 4.171810 3.933818 2.765215 2.875773 3.100365 2.184972 3.240850 3.433981 3.602600 3.959674 4.170091 4.464794 1.096186 3.429433 4.453311 4.878313 4.692119 5.089519 2.179667 3.430329 3.938490 4.272682 4.781719 4.819551 5.066776 0.000000 5.800534 2.294983 2.098215 2.806001 3.967531 3.794340 2.178953 5.284162 5.160536 4.143534 3.804886 6.433059 6.232919 3.423864 1.092537 5.517406 5.148092 6.526482 6.224009 3.861676 3.312355 3.460675 3.041063 3.235711 7.404991 7.238622 4.344828 0.000000 5.313293 5.007510 6.579052 4.724192 3.451775 5.966732 5.116087 3.904512 6.162610 2.173299 7.237244 3.440069 7.521575 5.382908 5.783973 1.094712 8.425480 2.185037 8.547483 6.234899 6.758830 2.513464 7.406568 5.112510 4.362206 7.871144 5.266170 5.971881 0.000000 5.313449 5.009271 6.287944 4.727267 5.966734 3.451655 5.107773 6.162907 3.904223 7.236991 2.173187 7.522298 3.439846 5.609803 5.506997 8.425498 1.094693 8.547777 2.184931 6.384873 6.662676 7.403735 2.511452 5.099721 7.872364 4.362066 5.721426 5.539966 9.385866 0.000000 4.554452 6.121840 8.160915 5.473041 3.942551 6.206255 6.191389 3.426744 5.812891 3.438318 7.617988 2.168730 6.934710 6.186016 7.255393 2.186284 8.512005 1.095215 8.210674 7.234876 8.131109 4.351781 8.124516 5.985093 2.526819 6.929124 5.622440 7.566493 2.521098 9.580157 0.000000 4.554241 6.122357 7.936094 5.475339 6.205470 3.942804 6.185190 5.812436 3.426627 7.617194 3.438403 6.934747 2.168758 6.379628 7.043702 8.511536 2.186229 8.210405 1.095179 7.362127 8.055117 8.121514 4.350757 5.973119 6.929732 2.526866 6.039624 7.240816 9.579666 2.521202 9.100760 0.000000 6.005483 5.840218 3.422742 4.743193 5.107193 5.206588 3.440805 5.707200 5.793094 5.414385 5.601933 6.494167 6.643376 2.185826 3.863415 6.231231 6.471253 6.726800 6.945914 1.094527 2.181941 5.346193 5.537728 6.676228 7.161184 7.291800 2.528779 4.955259 6.747244 7.026163 7.545249 7.790055 0.000000 7.607446 5.956255 2.090596 5.417350 6.163580 6.121181 3.877859 7.175413 7.140793 6.236365 6.152742 8.104993 8.045794 3.433745 3.312359 7.273401 7.170026 8.144593 8.055066 2.191417 1.096205 5.721303 5.626928 6.933371 8.953593 8.902533 4.353659 4.181906 7.595884 7.470379 9.030811 8.930250 2.531382 0.000000 C18H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:16,17,18,19,20,14,10,11,12,13,21,15,7,5,6,8,9,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34OON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s1s5;s1s6;s5;s6;s8;s9;s7;s3s7;s10;s11;s12s16;s13s17;s14;s3s20;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3685382 0.3409383 0.2143113 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= 11628 NPrTT= 60511 LenC2= 10576 LenP2D= 34919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.79D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 232 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -897.469767603274 -897.507402866639 -0.037635263365 -897.662482259638 -0.155079392999 -897.681054235903 -0.018571976265 -897.728272952359 -0.047218716456 -897.730977949290 -0.002704996931 -897.731088468999 -0.000110519709 -897.731143890805 -0.000055421806 -897.731149220483 -0.000005329678 -897.731106997595 0.000042222888 -897.731107219370 -0.000000221775 -897.731107514130 -0.000000294760 -897.731107946758 -0.000000432628 -897.731107970667 -0.000000023909 -897.731107971683 -0.000000001016 -897.731107971839 -0.000000000156 -897.731107971828 0.000000000011 -897.731107971817 0.000000000011 -897.731107972 18 8.933113492698e+02 -5.237336019581e+03 1.872707766694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728613. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.60D+02 7.42D+00. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.11D+02 2.13D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 8.57D-01 6.78D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 5.61D-04 2.08D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 86 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.50D-07 3.70D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 13 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.39D-11 3.24D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 4.17D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.844 -4.351 234.786 -21.862 -1.553 142.268 439.182 -3.423 415.340 -95.200 -7.520 300.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4393.100S Sun Dec 3 16:42:49 2017 -18.82283 -18.77319 -13.99704 -9.99359 -9.98167 -9.98128 -9.93507 -9.93036 -9.92996 -9.92984 -9.92804 -9.92433 -9.92122 -9.92060 -9.91848 -9.91799 -9.91797 -9.91759 -9.91724 -9.91434 -9.91391 -1.00817 -0.94377 -0.86131 -0.79794 -0.79231 -0.75102 -0.71888 -0.70738 -0.69254 -0.69121 -0.67293 -0.62334 -0.59079 -0.58437 -0.57004 -0.55049 -0.54787 -0.51557 -0.51186 -0.48144 -0.46906 -0.45052 -0.44236 -0.42992 -0.42649 -0.42165 -0.41747 -0.40172 -0.39476 -0.39416 -0.38721 -0.38390 -0.35660 -0.35381 -0.34885 -0.34744 -0.34216 -0.32573 -0.32482 -0.31915 -0.31912 -0.30662 -0.28837 -0.26772 -0.24947 -0.24410 -0.23903 -0.23659 -0.22236 -0.20339 -0.19642 -0.06524 -0.06324 -0.05962 -0.04598 -0.03883 -0.02951 0.04351 0.05101 0.07433 0.07731 0.08753 0.08986 0.09400 0.11100 0.12460 0.12572 0.12905 0.13171 0.13290 0.14041 0.14365 0.14666 0.15460 0.17040 0.17606 0.17718 0.18511 0.19581 0.20065 0.20553 0.22584 0.22628 0.22914 0.23295 0.24619 0.24987 0.25795 0.26320 0.26666 0.26933 0.27372 0.28241 0.28374 0.30393 0.31063 0.31284 0.32299 0.32627 0.32772 0.33571 0.33939 0.34508 0.35232 0.35587 0.35710 0.35814 0.36020 0.36338 0.36906 0.37280 0.38317 0.38476 0.39696 0.40070 0.40580 0.41025 0.41451 0.41816 0.42633 0.43068 0.43904 0.44835 0.46156 0.47284 0.48589 0.48778 0.49579 0.50302 0.51467 0.52459 0.53024 0.55409 0.55744 0.56602 0.58282 0.59229 0.60889 0.61022 0.61730 0.62201 0.62323 0.63567 0.64579 0.65359 0.65589 0.68124 0.68819 0.69302 0.70349 0.70889 0.75588 0.78434 0.82612 0.83150 0.83511 0.86131 0.86967 0.88071 0.88963 0.91239 0.92794 0.93803 0.94389 0.94975 0.96001 0.96800 0.97825 0.99044 0.99832 1.00672 1.03209 1.05308 1.05982 1.10432 1.13263 1.13611 1.15143 1.16402 1.18328 1.20369 1.21457 1.25463 1.27057 1.29585 1.33511 1.34432 1.40685 1.42289 1.47553 1.49330 1.51381 1.76189 1.78531 22.26451 22.38639 22.39459 22.50901 22.53918 22.54253 22.56475 22.57482 22.59276 22.64553 22.65456 22.66444 22.66960 22.68554 22.72703 22.75421 22.77499 22.78193 31.52446 41.54149 41.55617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N 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 H -0.266765 -0.447912 0.001826 -0.076479 0.270841 0.283216 0.424612 0.076797 0.078861 -0.346935 -0.346285 -0.356781 -0.354456 -0.301578 -0.502522 -0.252994 -0.251296 -0.221896 -0.222346 -0.189845 -0.346802 0.264958 0.263550 0.347591 0.260741 0.260596 0.248010 0.298733 0.232839 0.232662 0.234430 0.234549 0.230251 0.239827 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 N C C C C C C C C C C C C C C C C C C -0.266765 -0.100321 0.001826 -0.076479 0.270841 0.283216 0.424612 0.076797 0.078861 -0.081977 -0.082735 -0.096040 -0.093860 -0.053567 -0.203789 -0.020155 -0.018634 0.012533 0.012204 0.040406 -0.106975 0.00000 1.18470114e+00 9.57538010e-02 -5.68265732e-01 2.22843922e+02 -4.35066981e+00 2.34786461e+02 -2.18624742e+01 -1.55263061e+00 1.42267971e+02 -7.9366 -6.7772 -0.0009 0.0007 0.0008 7.4945 12.1975 26.1527 55.3557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5604 26.0606 55.3496 78.6287 117.0034 187.9096 199.7432 209.6534 240.0378 260.5689 296.6854 308.0157 337.0195 339.3454 377.7297 391.1604 412.8723 427.6559 459.3777 495.9489 509.7585 543.8288 567.2616 582.3825 607.5641 624.3914 626.4392 654.8576 686.2771 721.2860 731.6864 735.4424 765.2247 768.9606 780.1821 808.6522 858.2230 861.4113 866.9103 885.8486 915.8144 933.5174 950.1122 955.5778 959.0398 964.2760 985.7442 986.2208 986.5806 1003.9033 1027.5522 1030.0903 1035.8552 1090.7334 1104.4630 1119.9711 1156.3491 1164.7288 1167.7432 1172.0961 1195.8102 1200.7624 1210.5826 1229.8664 1278.7138 1285.6743 1293.4760 1309.9015 1330.7796 1384.9785 1394.1361 1408.7320 1433.4669 1446.9798 1453.1918 1467.3412 1475.3764 1554.6435 1576.1848 1584.6917 1599.2783 1609.2413 1628.4011 3127.3768 3134.3400 3136.5484 3137.0784 3146.9081 3147.4240 3162.0582 3162.4615 3163.9157 3174.3182 3174.7359 3176.7342 3558.0868 4.9809 5.1609 5.0432 5.2119 3.8684 5.3282 4.0949 4.8435 4.2348 5.9710 2.8062 5.6303 2.5476 2.0414 6.2410 3.0712 5.1777 4.3510 3.6991 3.9547 3.9783 4.1259 5.3945 7.1384 7.3395 6.1421 6.5246 6.2671 6.5493 2.2022 3.2672 4.6796 1.3965 1.2637 4.6224 1.8869 5.0572 1.5715 1.4204 3.3578 4.1752 1.3440 3.7273 1.3983 1.6868 1.6647 1.3222 1.3450 1.3742 3.6886 3.3359 2.2792 1.9313 2.2122 2.2220 1.7198 1.8078 1.6737 1.0842 1.3673 1.8358 1.5896 1.8428 4.1661 1.5093 1.9102 2.2895 4.2623 1.2555 11.1197 9.7715 2.1434 2.4482 2.4726 2.2016 2.5220 2.5746 5.7958 6.9726 5.7877 7.6301 6.7604 7.2467 1.0871 1.0923 1.0856 1.0856 1.0903 1.0902 1.0948 1.0949 1.0989 1.1002 1.1003 1.0926 1.0660 0.0002 0.0021 0.0091 0.0190 0.0312 0.1108 0.0963 0.1254 0.1438 0.2389 0.1455 0.3147 0.1705 0.1385 0.5246 0.2769 0.5200 0.4688 0.4599 0.5731 0.6091 0.7189 1.0228 1.4265 1.5963 1.4109 1.5085 1.5835 1.8174 0.6750 1.0306 1.4913 0.4818 0.4402 1.6577 0.7270 2.1946 0.6870 0.6289 1.5525 2.0632 0.6901 1.9824 0.7523 0.9141 0.9120 0.7570 0.7707 0.7881 2.1902 2.0752 1.4249 1.2210 1.5506 1.5970 1.2710 1.4242 1.3377 0.8711 1.1068 1.5467 1.3504 1.5911 3.7128 1.4541 1.8604 2.2569 4.3089 1.3100 12.5669 11.1898 2.5062 2.9640 3.0502 2.7392 3.1994 3.3019 8.2533 10.2061 8.5634 11.4981 10.3149 11.3217 6.2642 6.3223 6.2925 6.2944 6.3617 6.3632 6.4498 6.4515 6.4810 6.5317 6.5340 6.4965 7.9512 1.6357 1.0980 0.0936 0.6741 0.1059 0.3993 0.9699 1.7277 0.0225 0.9236 11.6103 0.5457 52.1050 70.9477 2.6610 0.0554 2.6432 8.4842 0.7096 0.9768 10.2658 1.2536 0.3342 1.5193 5.2907 9.1000 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