Gaussian 09 GINC-KIMIK2025 CBGUSER 000135384 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.18431279999976 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,10,24,21,22,23,11,12,13,14,9,3,4,1,2,8,7,6,5/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2/rA:35FFFFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s5;s6s9;s9;s9;s1s11;s2s12;s11;s12;s13;s14;s15;s16;s6s8;s3s17s19;s4s18s20;s7s8;s10;s10;s15;s16;s5;s17;s18;s19;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12532.inp" -scrdir="/scratch/" chk=000135384.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135384 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 19 19 19 19 16 14 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1 1 1 0 2 2 2 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 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 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 2 3 4 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 24 13 14 22 23 9 29 7 10 21 24 21 24 10 11 12 25 26 13 15 14 16 17 18 19 27 20 28 22 30 23 31 22 32 23 33 34 35 1.3404 1.3404 1.3392 1.3392 1.4531 0.973 1.3284 1.4668 1.3441 1.3347 1.3129 1.3655 1.5804 1.4917 1.5526 1.0987 1.0975 1.3949 1.3948 1.3653 1.3655 1.3949 1.3949 1.3947 1.0841 1.3947 1.0834 1.395 1.0859 1.395 1.0859 1.3949 1.086 1.395 1.086 1.0809 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 10 6 21 5 5 5 10 10 11 6 6 6 9 9 25 9 9 13 9 9 14 1 1 11 2 2 12 11 11 19 12 12 20 13 13 22 14 14 23 15 15 22 16 16 23 6 6 8 3 3 17 4 4 18 7 7 8 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 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 22 22 22 23 23 23 24 24 24 29 10 21 21 24 24 10 11 12 11 12 12 9 25 26 25 26 26 13 15 15 14 16 16 11 17 17 12 18 18 19 27 27 20 28 28 22 30 30 23 31 31 22 32 32 23 33 33 8 34 34 17 19 19 18 20 20 8 35 35 107.9532 119.8871 113.0648 127.0481 99.9594 102.3798 104.4487 107.1037 108.6042 115.5606 108.423 112.2238 116.656 105.0184 105.2306 109.9642 111.8785 107.501 120.1204 119.8696 120.01 117.9094 117.6422 124.4484 120.4433 119.5635 119.9932 122.6564 119.5645 117.7791 119.9973 123.1209 116.8818 117.7767 124.4865 117.7366 119.9961 120.0064 119.9975 119.9975 120.0039 119.9986 120.0071 120.0646 119.9284 120.0047 120.0584 119.9368 108.7884 124.6937 126.5179 119.9914 120.0122 119.9964 119.9938 120.0126 119.9935 115.8076 121.0519 123.1405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 10 21 7 7 7 21 21 21 7 7 10 10 6 6 24 24 21 21 5 5 5 11 11 11 12 12 12 5 5 10 10 12 12 5 5 10 10 11 11 9 9 15 15 9 9 13 13 9 9 16 16 9 9 14 14 1 1 11 11 2 2 12 12 11 11 27 27 12 12 28 28 13 13 30 30 14 14 31 31 15 15 32 32 16 16 33 33 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 7 7 10 10 10 10 10 10 21 21 21 21 24 24 21 21 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 10 11 12 24 24 9 25 26 9 25 26 8 34 8 34 8 35 6 34 7 35 6 25 26 6 25 26 6 25 26 13 15 13 15 13 15 14 16 14 16 14 16 1 17 1 17 19 27 19 27 2 18 2 18 20 28 20 28 22 30 22 30 23 31 23 31 22 32 22 32 23 33 23 33 3 19 3 19 4 20 4 20 3 17 3 17 4 18 4 18 -70.7874 52.2687 173.6766 179.9436 0.0061 -89.9294 148.0498 34.7377 89.9985 -32.0223 -145.3343 0.0115 179.9244 -179.9206 -0.0076 -0.0221 -179.9425 -0.0228 -179.9337 0.0293 179.9479 -62.5524 56.8431 176.2267 -179.9324 -60.5369 58.8467 53.1103 172.5058 -68.1106 59.1385 -120.905 175.0224 -5.0211 -59.9592 119.9973 -178.1764 1.7911 68.8928 -111.1397 -59.9631 120.0043 0.0097 179.9724 -179.9467 0.016 -179.9709 0.0277 -0.0144 179.9842 0.0222 179.9714 -179.9428 0.0063 -179.9747 0.1893 -0.0095 -179.8456 179.9517 -0.0019 -0.0113 -179.9649 179.9503 -0.0278 -0.0005 -179.9786 0.0081 179.9865 -179.9906 -0.0122 0.0069 -179.9663 179.8542 -0.1191 -179.9332 0.005 0.0204 179.9587 -179.9362 -0.0016 0.0419 179.9765 179.9348 -0.0034 -0.0436 -179.9819 179.9329 -0.0017 -0.0938 179.9716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 13861 NPrTT= 72927 LenC2= 12111 LenP2D= 39214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.86D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00521 0.00690 0.00853 0.00914 0.01126 0.01614 0.01689 0.01968 0.02153 0.02155 0.02156 0.02156 0.02157 0.02158 0.02162 0.02164 0.02173 0.02231 0.02247 0.02344 0.02369 0.02465 0.02520 0.03042 0.03460 0.04506 0.04803 0.05395 0.06161 0.07198 0.07874 0.09156 0.09453 0.12732 0.15194 0.15434 0.15896 0.15957 0.16001 0.16002 0.16005 0.16009 0.16230 0.16728 0.17851 0.19123 0.21858 0.22409 0.23274 0.23571 0.23597 0.24152 0.24418 0.24756 0.24962 0.24993 0.25002 0.25046 0.26279 0.28169 0.28426 0.31723 0.32706 0.33739 0.34031 0.34991 0.35279 0.35283 0.35304 0.35312 0.35513 0.35589 0.35925 0.36121 0.36532 0.38959 0.41145 0.42467 0.42614 0.43374 0.44102 0.44870 0.46213 0.46461 0.46546 0.46614 0.47440 0.48217 0.50294 0.50969 0.52110 0.52538 0.53188 0.55474 0.57183 0.57290 0.58053 0.64859 RFO step: Lambda=-1.04997055D-07. 1 2 0.00076273 0.00000045 0.00000054 0.00000047 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 2.68842 2.67175 2.65072 2.65412 2.79302 1.87679 2.65639 2.76005 2.60715 2.57306 2.56102 2.63318 2.93954 2.91695 2.91763 2.08563 2.07849 2.67071 2.67792 2.66762 2.67389 2.64434 2.64691 2.66660 2.06405 2.66740 2.06618 2.65569 2.06404 2.65523 2.06415 2.65398 2.06516 2.65403 2.06511 2.05017 2.05327 1.89777 2.08604 1.91809 2.27896 1.77670 1.80084 1.80090 1.90405 1.93580 1.94573 1.92589 1.94644 1.96006 1.91667 1.85479 1.88558 1.92709 1.91981 2.09022 2.17349 2.01935 2.12331 2.12536 2.03347 2.06332 2.03809 2.18168 2.07297 2.04329 2.16684 2.13030 2.09331 2.05938 2.12669 2.07004 2.08631 2.02867 2.12357 2.13094 2.03390 2.12123 2.12793 2.06780 2.12009 2.09527 2.06311 2.12197 2.09805 1.92141 2.15132 2.21025 2.06457 2.08006 2.13855 2.06305 2.07824 2.14186 2.00774 2.12147 2.15397 -3.05210 -0.98166 1.16897 3.12918 0.00083 -1.89991 2.28480 0.20895 1.22529 -0.87319 -2.94903 -0.00195 3.11881 -3.12837 -0.00761 0.00054 3.13738 0.00211 -3.11777 -0.00168 -3.13842 -1.11391 1.00249 3.10259 3.12808 -1.03871 1.06139 0.95512 3.07152 -1.11157 0.95239 -2.17161 2.92992 -0.19409 -1.19189 1.96729 -3.09223 0.10007 1.20634 -1.88454 -0.96621 2.22609 -0.00574 -3.13215 3.11977 -0.00664 3.12889 -0.03449 0.00424 3.12405 0.00018 -3.12709 3.09360 -0.03367 3.12339 -0.00022 0.03003 -3.09358 -3.12326 0.01601 0.00334 -3.14057 -3.11245 0.01322 0.01504 3.14071 0.00106 3.13386 -3.11915 0.01365 -0.00903 -3.14027 3.11441 -0.01682 -3.14089 0.00261 0.00304 -3.13665 3.14089 0.00849 0.01528 -3.11711 3.13880 -0.00472 0.00587 -3.13764 3.13961 -0.01126 -0.01220 3.12012 0.00002 0.00001 -0.00002 0.00000 -0.00010 0.00001 0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00008 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00001 0.00000 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0.00036 0.00026 -0.00087 -0.00096 -0.00090 -0.00074 -0.00083 -0.00077 -0.00028 -0.00018 -0.00040 -0.00030 -0.00016 -0.00003 0.00017 0.00007 0.00000 -0.00013 -0.00009 -0.00003 0.00001 -0.00017 -0.00011 -0.00007 -0.00044 -0.00038 -0.00035 -0.00057 -0.00041 -0.00050 -0.00034 -0.00017 -0.00001 -0.00019 -0.00049 0.00000 -0.00029 -0.00043 -0.00073 0.00018 0.00014 0.00004 -0.00001 -0.00011 -0.00018 0.00005 -0.00002 -0.00016 -0.00028 0.00012 0.00000 0.00024 0.00023 -0.00005 -0.00006 -0.00007 -0.00010 -0.00003 -0.00005 -0.00010 -0.00008 0.00002 0.00004 -0.00005 -0.00012 0.00002 -0.00006 0.00009 -0.00002 0.00010 -0.00001 -0.00003 0.00003 0.00000 0.00005 0.00002 0.00001 0.00000 0.00000 0.00006 0.00001 0.00014 0.00008 -0.00008 -0.00007 0.00003 0.00004 2.68844 2.67179 2.65070 2.65412 2.79284 1.87682 2.65648 2.76004 2.60711 2.57302 2.56102 2.63318 2.93951 2.91698 2.91767 2.08565 2.07844 2.67070 2.67794 2.66762 2.67389 2.64434 2.64692 2.66659 2.06403 2.66739 2.06619 2.65569 2.06404 2.65522 2.06415 2.65397 2.06516 2.65405 2.06511 2.05017 2.05327 1.89766 2.08595 1.91807 2.27907 1.77670 1.80086 1.80084 1.90403 1.93549 1.94602 1.92598 1.94644 1.96003 1.91670 1.85471 1.88566 1.92713 1.91978 2.09016 2.17360 2.01930 2.12351 2.12520 2.03345 2.06331 2.03809 2.18170 2.07305 2.04320 2.16685 2.13033 2.09329 2.05937 2.12672 2.07007 2.08626 2.02870 2.12357 2.13092 2.03392 2.12122 2.12793 2.06780 2.12010 2.09526 2.06311 2.12199 2.09804 1.92141 2.15131 2.21025 2.06458 2.08008 2.13852 2.06307 2.07824 2.14184 2.00773 2.12149 2.15395 -3.05224 -0.98151 1.16891 3.12954 0.00109 -1.90077 2.28384 0.20806 1.22455 -0.87403 -2.94981 -0.00223 3.11863 -3.12877 -0.00790 0.00038 3.13735 0.00228 -3.11771 -0.00168 -3.13855 -1.11400 1.00247 3.10260 3.12791 -1.03881 1.06132 0.95467 3.07114 -1.11191 0.95182 -2.17202 2.92942 -0.19442 -1.19206 1.96728 -3.09243 0.09958 1.20635 -1.88483 -0.96664 2.22536 -0.00556 -3.13202 3.11981 -0.00665 3.12878 -0.03466 0.00429 3.12403 0.00002 -3.12737 3.09371 -0.03367 3.12362 0.00000 0.02997 -3.09364 -3.12334 0.01591 0.00332 -3.14062 -3.11255 0.01314 0.01507 3.14075 0.00102 3.13374 -3.11913 0.01359 -0.00894 -3.14028 3.11451 -0.01683 -3.14091 0.00264 0.00304 -3.13659 3.14091 0.00851 0.01529 -3.11712 3.13886 -0.00471 0.00601 -3.13756 3.13953 -0.01133 -0.01217 3.12016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000016 0.004647 0.000763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.350800e-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 2 3 4 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 24 13 14 22 23 9 29 7 10 21 24 21 24 10 11 12 25 26 13 15 14 16 17 18 19 27 20 28 22 30 23 31 22 32 23 33 34 35 1.4226 1.4138 1.4027 1.4045 1.478 0.9932 1.4057 1.4606 1.3796 1.3616 1.3552 1.3934 1.5555 1.5436 1.5439 1.1037 1.0999 1.4133 1.4171 1.4116 1.415 1.3993 1.4007 1.4111 1.0922 1.4115 1.0934 1.4053 1.0922 1.4051 1.0923 1.4044 1.0928 1.4045 1.0928 1.0849 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 10 6 21 5 5 5 10 10 11 6 6 6 9 9 25 9 9 13 9 9 14 1 1 11 2 2 12 11 11 19 12 12 20 13 13 22 14 14 23 15 15 22 16 16 23 6 6 8 3 3 17 4 4 18 7 7 8 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 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 22 22 22 23 23 23 24 24 24 29 10 21 21 24 24 10 11 12 11 12 12 9 25 26 25 26 26 13 15 15 14 16 16 11 17 17 12 18 18 19 27 27 20 28 28 22 30 30 23 31 31 22 32 32 23 33 33 8 34 34 17 19 19 18 20 20 8 35 35 108.7345 119.5213 109.8985 130.5748 101.7972 103.1805 103.1839 109.0939 110.9131 111.4822 110.3454 111.5228 112.3034 109.8172 106.2717 108.036 110.4143 109.9969 119.761 124.5319 115.7001 121.6568 121.7742 116.5094 118.2194 116.7741 125.0011 118.7723 117.0721 124.1508 122.057 119.9377 117.994 121.8504 118.6048 119.5369 116.2344 121.6716 122.0939 116.534 121.5378 121.9217 118.476 121.4721 120.05 118.2077 121.5801 120.2095 110.0884 123.2614 126.638 118.2913 119.1785 122.5301 118.2039 119.0746 122.7194 115.0352 121.5511 123.4131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 10 21 7 7 7 21 21 21 7 7 10 10 6 6 24 24 21 21 5 5 5 11 11 11 12 12 12 5 5 10 10 12 12 5 5 10 10 11 11 9 9 15 15 9 9 13 13 9 9 16 16 9 9 14 14 1 1 11 11 2 2 12 12 11 11 27 27 12 12 28 28 13 13 30 30 14 14 31 31 15 15 32 32 16 16 33 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 7 7 10 10 10 10 10 10 21 21 21 21 24 24 21 21 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 10 11 12 24 24 9 25 26 9 25 26 8 34 8 34 8 35 6 34 7 35 6 25 26 6 25 26 6 25 26 13 15 13 15 13 15 14 16 14 16 14 16 1 17 1 17 19 27 19 27 2 18 2 18 20 28 20 28 22 30 22 30 23 31 23 31 22 32 22 32 23 33 23 33 3 19 3 19 4 20 4 20 3 17 3 17 4 18 4 -174.8724 -56.2449 66.9772 179.2887 0.0474 -108.8566 130.9091 11.9721 70.204 -50.0302 -168.9672 -0.1117 178.6949 -179.2425 -0.4358 0.0312 179.7587 0.1212 -178.6352 -0.0963 -179.8181 -63.8223 57.4386 177.7654 179.2256 -59.5134 60.8134 54.7241 175.9851 -63.6881 54.5682 -124.4241 167.872 -11.1203 -68.2901 112.7177 -177.1719 5.7337 69.1183 -107.9761 -55.3599 127.5457 -0.329 -179.459 178.7497 -0.3803 179.2723 -1.9759 0.2431 178.995 0.0102 -179.169 177.25 -1.9292 178.9568 -0.0127 1.7205 -177.249 -178.9499 0.9173 0.1915 -179.9413 -178.3302 0.7575 0.8618 179.9495 0.0608 179.557 -178.7143 0.782 -0.5173 -179.924 178.4428 -0.9639 -179.9595 0.1498 0.174 -179.7167 179.9596 0.4866 0.8758 -178.5973 179.8401 -0.2702 0.3365 -179.7738 179.8861 -0.6452 -0.6988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.18431279999976 AuxInfo=1/0/N:19,20,15,16,17,18,10,24,21,22,23,11,12,13,14,9,3,4,1,2,8,7,6,5/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2/rA:35FFFFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s5;s6s9;s9;s9;s1s11;s2s12;s11;s12;s13;s14;s15;s16;s6s8;s3s17s19;s4s18s20;s7s8;s10;s10;s15;s16;s5;s17;s18;s19;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.286925 0.000000 4.731572 5.804406 0.000000 5.804492 4.731641 9.333608 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.13093 0.86132 1.02603 0.91144 1.37588 1.31732 1.24767 0.44728 0.42984 0.39050 1.13091 0.86135 1.02278 0.91451 1.32654 1.37664 1.24340 0.44245 0.46315 0.38319 1.13093 0.86135 1.02551 0.90678 1.12464 1.40953 1.40853 0.31727 0.48902 0.48526 1.13092 0.86135 1.02478 0.90689 1.33290 1.18560 1.42583 0.45177 0.35896 0.48593 1.13229 0.85944 0.94078 0.92622 1.26017 1.13789 1.06206 0.44216 0.33775 0.33286 1.15921 0.83090 0.84756 0.64002 0.98791 1.05654 1.05308 0.05484 0.23299 0.19985 1.15996 0.83006 0.90819 0.80911 0.90013 0.97808 0.99635 -0.04595 0.23736 0.24183 1.15978 0.83033 0.89520 0.72144 1.04894 0.93933 0.94901 0.13579 0.19955 0.19060 1.17441 0.81368 0.73446 0.60498 0.90535 0.88873 0.73475 0.00749 0.09306 0.00610 1.17428 0.81407 0.73034 0.67651 0.76611 0.92251 0.96143 0.05448 0.16747 0.22292 1.17422 0.81382 0.74531 0.40829 0.90228 0.86666 0.88803 -0.09505 0.05006 0.03421 1.17422 0.81382 0.74564 0.39863 0.86239 0.87002 0.92990 0.12838 -0.02632 -0.10577 1.17436 0.81382 0.77677 0.25784 0.93175 0.82447 0.78689 -0.04135 0.09309 0.09525 1.17429 0.81385 0.77305 0.24714 0.83289 0.91660 0.82026 0.10567 -0.01168 0.03206 1.17432 0.81398 0.75147 0.54868 0.93011 0.84948 0.86153 -0.00115 0.21810 0.15589 1.17431 0.81397 0.75329 0.53969 0.80933 0.89060 0.94928 0.12147 0.05491 0.19363 1.17423 0.81410 0.74378 0.56830 0.91829 0.87578 0.88240 0.12915 0.23108 0.20458 1.17423 0.81410 0.74324 0.56801 0.84545 0.89585 0.93445 0.21120 0.17251 0.19746 1.17429 0.81409 0.74632 0.55390 0.92623 0.85322 0.87736 0.11291 0.17883 0.19753 1.17430 0.81409 0.74758 0.54906 0.84502 0.89641 0.91103 0.22775 0.11464 0.11542 1.17427 0.81428 0.78195 0.38928 0.88910 0.87483 0.87133 0.12054 0.15866 0.14588 1.17441 0.81399 0.78231 0.25977 0.71503 0.90279 0.91292 0.01166 0.04255 0.01492 1.17441 0.81399 0.78217 0.25509 0.82430 0.74265 0.96556 0.11347 0.04826 -0.08313 1.17434 0.81421 0.78881 0.44103 0.93662 0.84170 0.84158 0.12253 0.18981 0.18971 0.51660 0.26118 0.51126 0.22635 0.52145 0.21598 0.51178 0.18383 0.49491 0.15718 0.50784 0.21042 0.50920 0.21660 0.51388 0.22408 0.51464 0.22577 0.51385 0.21467 0.51657 0.21793 -3.7236 2.4223 0.0812 4.4429 -153.5569 -133.1637 -133.4724 -9.7903 2.0094 1.9797 -13.4926 6.9006 6.5919 -9.7903 2.0094 1.9797 -21.4384 19.8755 0.2585 -61.9658 -53.0825 6.0030 -10.9030 -8.0574 1.3362 6.6810 -6208.6393 -2838.0515 -925.4123 -191.2946 192.4312 -30.9617 -23.7408 -14.5283 -15.4835 -1589.7169 -1064.1377 -536.3750 124.9462 2.6803 -63.4783 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 0 326.18431279999976 AuxInfo=1/0/N:19,20,15,16,17,18,10,24,21,22,23,11,12,13,14,9,3,4,1,2,8,7,6,5/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2/rA:35FFFFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s5;s6s9;s9;s9;s1s11;s2s12;s11;s12;s13;s14;s15;s16;s6s8;s3s17s19;s4s18s20;s7s8;s10;s10;s15;s16;s5;s17;s18;s19;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.470387 0.000000 4.813618 5.865645 0.000000 6.216807 4.811244 9.534269 0.000000 2.794998 4.358240 6.378348 6.459981 0.000000 5.241486 3.978343 7.984151 6.265929 2.858073 0.000000 6.212350 3.980166 8.822953 5.852984 4.112676 1.405700 0.000000 6.773580 5.932338 10.100095 6.836281 4.227690 2.241536 2.324082 0.000000 2.853507 2.903436 5.777571 5.770465 1.478003 2.505466 3.497483 4.425479 0.000000 4.375245 3.168447 6.558732 6.457966 2.377588 1.460554 2.476394 3.672493 1.555536 0.000000 2.433662 2.939505 4.235761 6.503608 2.461651 3.863520 4.791385 5.912057 1.543583 2.561438 0.000000 3.106286 2.431653 6.492609 4.226778 2.489450 2.943946 3.426381 4.519461 1.543946 2.544302 2.552465 0.000000 1.422649 3.817871 3.664822 6.693320 2.985691 5.046801 6.002509 6.917557 2.558465 3.872438 1.413279 3.188925 0.000000 3.954877 1.413827 6.526549 3.669526 3.817521 3.674244 3.703836 5.319407 2.581518 3.210291 3.110162 1.411643 3.770656 0.000000 3.700714 3.078833 3.701389 7.407648 3.628784 4.393602 5.191217 6.593137 2.621207 2.940764 1.417094 3.634318 2.396359 3.807941 0.000000 3.424227 3.700329 7.549876 3.700434 2.825148 3.481121 3.894664 4.377770 2.585850 3.558813 3.710395 1.414964 4.025199 2.403734 4.942826 0.000000 2.403248 4.635459 2.410621 7.676184 4.307980 6.325954 7.255292 8.269356 3.882566 5.046496 2.494831 4.491040 1.399325 4.835033 2.833484 5.347795 0.000000 4.852587 2.400700 7.529436 2.410860 4.972231 4.685286 4.410789 5.956950 3.894466 4.495871 4.438540 2.484878 4.887352 1.400685 5.135509 2.831829 5.860005 0.000000 4.202409 4.021446 2.420919 8.324078 4.781841 5.801788 6.581034 7.994644 3.916204 4.345638 2.474282 4.821194 2.780025 4.859603 1.411106 6.085568 2.463743 6.071570 0.000000 4.415704 4.204190 8.456074 2.421203 4.234345 4.524617 4.566369 5.102341 3.891666 4.753042 4.886424 2.470313 5.089616 2.790894 6.045963 1.411527 6.300595 2.465783 7.116272 0.000000 5.666199 5.237945 8.862862 6.829006 2.994613 1.379647 2.280255 1.355233 3.292434 2.580306 4.723701 3.736282 5.727697 4.717495 5.421492 3.821313 7.053025 5.613595 6.799796 4.858344 0.000000 3.672464 4.680637 1.402702 8.417399 5.023938 6.603298 7.462949 8.707879 4.375080 5.193089 2.833061 5.136478 2.381519 5.265827 2.419386 6.222218 1.405329 6.362623 1.404426 7.195153 7.479848 0.000000 5.007337 3.669827 8.414296 1.404500 5.094580 5.010405 4.772573 5.829102 4.365988 5.101177 5.143842 2.822296 5.418216 2.386336 6.089683 2.416392 6.490389 1.405089 7.075320 1.404452 5.637054 7.222039 0.000000 6.999338 5.233751 10.014956 6.224817 4.699291 2.147696 1.361607 1.393418 4.444988 3.543653 5.874309 4.296355 6.992845 4.738011 6.408144 4.357837 8.311549 5.248432 7.814496 4.888329 2.153941 8.633551 5.291026 0.000000 4.671337 4.027691 6.410558 7.529631 2.557127 2.108144 3.259652 4.084268 2.168146 1.103665 2.774704 3.486031 4.047048 4.221097 2.902288 4.447842 5.086861 5.551095 4.198313 5.728527 2.871004 5.104484 6.157740 4.181283 0.000000 4.906692 2.531650 6.483433 6.369240 3.358483 2.059903 2.478432 4.257765 2.196134 1.099889 2.820277 2.822373 4.206138 2.973583 2.805428 4.027077 5.239376 4.217859 4.158563 5.030494 3.390138 5.174450 5.075509 3.772315 1.805014 0.000000 4.602211 3.021745 4.569309 7.598642 3.953538 3.981399 4.643031 6.208380 2.856007 2.572508 2.178544 3.868864 3.399841 3.929244 1.092246 5.229511 3.925297 5.258790 2.152000 6.313513 5.116482 3.400083 6.290794 5.904800 2.481437 2.169995 0.000000 3.408011 4.586046 7.852707 4.586316 2.409955 3.528516 4.194081 4.111828 2.773939 3.734298 3.978198 2.163092 4.203535 3.396591 5.293008 1.093373 5.557271 3.924885 6.441925 2.170148 3.490185 6.520308 3.409629 4.440119 4.440204 4.448724 5.612474 0.000000 2.036599 4.697980 6.139556 6.417126 0.993154 3.787062 4.964359 5.028632 2.028243 3.262834 2.605098 2.723455 2.619018 4.047298 3.924113 2.835388 3.897009 5.095506 4.887633 4.168604 3.870845 4.845855 5.098960 5.522410 3.456434 4.149836 4.474517 2.337995 0.000000 2.635823 5.511462 2.668512 8.040721 4.982920 7.224223 8.168589 9.061799 4.738707 6.014255 3.479114 5.201715 2.180844 5.570026 3.925669 5.863091 1.092244 6.451741 3.458603 6.713203 7.857853 2.190667 6.946115 9.166842 6.068991 6.264124 5.017530 6.011805 4.392771 0.000000 5.696789 2.635994 7.804633 2.664655 5.952149 5.468300 5.024500 6.775536 4.762211 5.225425 5.123900 3.471160 5.582763 2.180729 5.600062 3.924007 6.395089 1.092302 6.407850 3.458828 6.495091 6.743801 2.188712 5.913188 6.263757 4.750553 5.654314 5.016916 6.096145 6.986039 0.000000 5.295011 4.593978 2.650238 9.122825 5.717550 6.427263 7.115189 8.644445 4.808582 4.979447 3.467514 5.719030 3.872729 5.623317 2.189915 7.039549 3.445306 6.802323 1.092835 8.043173 7.481510 2.168830 7.906484 8.387150 4.743665 4.638514 2.494578 7.430262 5.906833 4.352212 7.017572 0.000000 5.044720 5.296495 9.344664 2.652016 4.861920 5.241434 5.276710 5.421009 4.776059 5.631196 5.815739 3.464798 5.908533 3.883488 7.040334 2.191404 7.110350 3.447658 8.101763 1.092808 5.331481 8.102099 2.170535 5.352159 6.560215 6.001957 7.332438 2.522966 4.710705 7.420917 4.352155 9.058219 0.000000 5.388451 5.779592 8.687975 7.420849 2.620544 2.173084 3.314412 2.183689 3.374288 2.931668 4.688361 4.071417 5.539445 5.243358 5.467032 4.080971 6.831355 6.223136 6.770292 5.250715 1.084905 7.333632 6.187057 3.216242 2.928197 3.925056 5.299525 3.503179 3.427868 7.568796 7.169806 7.499110 5.652155 0.000000 7.931757 5.843446 10.933092 6.341115 5.740347 3.196303 2.140749 2.188522 5.421895 4.535044 6.830232 5.093644 7.944695 5.345070 7.324509 5.066642 9.255952 5.627767 8.717948 5.345323 3.201684 9.561691 5.608062 1.086542 5.203221 4.613350 6.776240 5.228013 6.527465 10.107149 6.171524 9.251539 5.718766 4.234359 0.000000 0.3348902 0.1737264 0.1406886 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= 252 252 252 252 253 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 72927 LenC2= 12065 LenP2D= 38874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.16D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 251 251 251 252 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1253.31195462107 -1253.33545888643 -0.023504265355 -1253.57332262527 -0.237863738845 -1253.59609131013 -0.022768684862 -1253.61066167229 -0.014570362160 -1253.61413239613 -0.003470723840 -1253.61434639574 -0.000213999606 -1253.61435631135 -0.000009915605 -1253.61426883114 0.000087480202 -1253.61426883849 -0.000000007351 -1253.61426924144 -0.000000402950 -1253.61426942130 -0.000000179861 -1253.61426943782 -0.000000016518 -1253.61426943822 -0.000000000401 -1253.61426943835 -0.000000000127 -1253.61426943838 -0.000000000025 -1253.61426944 16 1.249842900707e+03 -7.183055044522e+03 2.558887446694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46498570e+00 9.53008263e-01 3.19490868e-02 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 9 9 9 9 8 7 7 7 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 0.015408475 -0.024780516 -0.030514362 -0.024093842 0.019823797 0.035115033 -0.045621433 -0.005067678 0.006145731 0.022665064 -0.041676217 0.007424042 0.017251199 -0.011341784 -0.018645806 -0.088896612 -0.000220756 -0.010862714 0.016825084 -0.024917466 0.026133658 0.041336060 0.008494394 -0.009445899 0.033576974 0.004433404 0.004954410 -0.005009168 0.003857543 0.011714494 0.017254805 0.010492093 0.014499922 -0.039569194 0.070616520 -0.017257398 -0.025900957 0.019190165 0.028576599 0.034724545 -0.046042897 -0.018149568 -0.015057766 0.000597488 0.002475856 0.022616028 -0.025584949 -0.014770467 -0.008712093 -0.011593093 -0.011543549 -0.002092607 -0.010329797 0.020707388 -0.009474760 0.009270133 0.011547949 0.011653603 -0.010551278 -0.013036400 -0.022492642 0.022184012 -0.024859905 0.044432067 0.004893982 -0.005489279 -0.022248961 0.040809740 -0.006969717 0.051439026 -0.014788869 0.013203167 -0.007478313 0.002589968 -0.002037523 -0.002239780 -0.003403777 0.002649160 0.006025949 0.001219700 0.001465101 -0.005554604 0.008030816 -0.000742829 -0.009688029 0.012193108 -0.004368346 -0.003102256 -0.004102654 -0.003708588 0.000199329 -0.003207967 0.005818943 -0.004146788 0.002297851 0.003906995 0.003658326 -0.003843782 -0.003403312 -0.002320837 0.001365983 -0.001777671 0.004634106 -0.000907219 0.001244887 0.088896612 0.021341366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1253.66143114401 -1253.66145568036 -0.000024536344 -1253.66145546944 0.000000210918 -1253.66145591412 -0.000000444683 -1253.66145596583 -0.000000051710 -1253.66145597198 -0.000000006150 -1253.66145597217 -0.000000000186 -1253.66145597218 -0.000000000015 -1253.66145597224 -0.000000000054 -1253.66145597 9 1.248022641449e+03 -7.109690685386e+03 2.523283728865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V V V V -24.316272 -24.300590 -24.297938 -24.289718 -18.793547 -14.090326 -14.035068 -14.000755 -10.028920 -10.025283 -10.018573 -10.016413 -10.013601 -9.970055 -9.966251 -9.962931 -9.953953 -9.953727 -9.950563 -9.947247 -9.946768 -9.941240 -9.940513 -9.935788 -1.142384 -1.130697 -1.126371 -1.119305 -0.996907 -0.967667 -0.839552 -0.831670 -0.818971 -0.782008 -0.753855 -0.726357 -0.717639 -0.711005 -0.689558 -0.629928 -0.604214 -0.591731 -0.588185 -0.577299 -0.564180 -0.541448 -0.527124 -0.515765 -0.502004 -0.497270 -0.485689 -0.475529 -0.473033 -0.460577 -0.454299 -0.444491 -0.436047 -0.434357 -0.422100 -0.418160 -0.414392 -0.412001 -0.408526 -0.399870 -0.396712 -0.389778 -0.387700 -0.381108 -0.378267 -0.361035 -0.358242 -0.344146 -0.340109 -0.336133 -0.329718 -0.327725 -0.317649 -0.276361 -0.267460 -0.266783 -0.259328 -0.254173 -0.250921 -0.243281 -0.238109 -0.221811 -0.081501 -0.075459 -0.066019 -0.061093 -0.045330 -0.010671 -0.001278 0.009392 0.027255 0.044707 0.051894 0.063961 0.064536 0.077584 0.088358 0.101649 0.103885 0.109410 0.112897 0.118629 0.126820 0.129669 0.134548 0.139049 0.144186 0.151040 0.160907 0.171971 0.175916 0.181423 0.187991 0.199560 0.211957 0.217208 0.219330 0.230595 0.236613 0.253014 0.255274 0.256932 0.264249 0.272892 0.278843 0.283345 0.287942 0.297537 0.298712 0.306270 0.312998 0.323859 0.326781 0.328275 0.331610 0.334377 0.342784 0.348988 0.352838 0.355946 0.359133 0.366784 0.372239 0.381750 0.383599 0.388780 0.393643 0.400487 0.401115 0.417069 0.419903 0.422803 0.440771 0.448353 0.464585 0.469291 0.475939 0.481896 0.489219 0.493992 0.502325 0.504203 0.520721 0.531503 0.544741 0.551332 0.564450 0.573041 0.579342 0.587876 0.590759 0.603680 0.612977 0.625280 0.629738 0.658923 0.668758 0.672728 0.700350 0.718633 0.724739 0.750204 0.765335 0.783610 0.820219 0.831095 0.838592 0.845908 0.854551 0.864864 0.871430 0.875939 0.876731 0.888966 0.901074 0.909445 0.920423 0.927217 0.942916 0.953678 0.967710 0.980645 0.983541 1.004651 1.016925 1.022730 1.039086 1.051922 1.056996 1.082829 1.090802 1.102959 1.118860 1.143127 1.155526 1.168281 1.190659 1.198118 1.219947 1.237516 1.262827 1.285219 1.288067 1.323899 1.349342 1.396752 1.434276 1.469187 1.505739 1.763683 1.886800 1.906090 1.949141 1.970940 22.209038 22.319754 22.440775 22.463137 22.469503 22.478109 22.530360 22.546668 22.563838 22.612359 22.638603 22.646691 22.657880 22.676356 22.733509 22.752460 31.425847 31.467000 31.493168 41.538300 52.945867 52.963553 52.976037 52.993866 37.167664 37.167745 37.167444 37.167792 29.117085 22.044821 22.048296 22.047531 15.955867 15.957539 15.959612 15.955890 15.957591 15.955745 15.954687 15.953134 15.952732 15.954455 15.953090 15.954069 15.954383 15.952807 15.954640 15.954315 3.668701 3.667158 3.667203 3.668630 1.870519 2.459770 1.929602 1.702071 1.651952 2.013780 1.818411 1.747836 1.797294 1.856288 1.827875 1.870161 1.688736 1.683591 1.945778 1.780437 1.743795 1.686431 2.005293 1.804641 1.922116 1.869175 1.731631 1.816752 1.692157 2.046971 2.104322 1.566080 1.652808 1.637902 1.656505 1.507732 1.886917 2.301917 1.968288 2.238046 2.115514 1.634741 1.734607 2.107684 1.790201 1.688053 2.300378 2.201499 2.715408 2.446101 2.760752 2.028731 2.175472 2.017895 2.059501 1.526593 1.728360 1.470655 1.864676 1.646681 1.677413 1.956202 1.582213 1.759258 1.555991 1.815175 1.958471 2.590789 1.935748 2.689655 2.148325 2.466399 2.432312 1.925238 1.984540 2.154767 1.951183 1.551852 1.810526 1.670596 1.521730 1.533900 1.639602 1.387343 1.439152 1.655824 1.640986 1.477611 1.798755 1.463707 1.651993 1.469394 1.669769 1.426808 1.972969 1.642835 1.365440 1.588953 1.462471 1.677192 1.596724 1.318742 1.455147 1.662376 1.334001 1.481778 1.503785 1.631858 1.670838 1.752542 1.661782 1.783764 1.610405 1.953094 1.731969 1.861133 1.925448 1.966888 1.784243 2.194480 2.278289 2.263923 2.559354 1.892270 1.976115 2.029460 1.716167 1.913478 2.032659 2.163369 2.166547 2.121594 2.097105 2.411163 2.160534 1.903066 1.913872 2.480710 2.237724 2.874754 1.927612 2.085528 2.350698 1.962450 2.013651 2.208743 2.690784 3.141066 2.665960 2.442011 2.564502 2.226527 2.409479 2.442799 2.096755 2.129976 2.236847 2.296782 2.293697 2.295976 2.332863 2.402221 2.410366 2.737105 2.757425 2.577993 2.693229 2.720951 2.809143 2.764107 3.025218 2.956536 3.291913 3.173006 2.750678 2.944584 2.932708 3.113944 3.083270 2.983804 3.005801 3.155605 3.028334 2.930045 2.999074 3.096243 3.047450 3.049898 2.949393 3.170392 3.118516 3.192581 2.984664 2.890247 3.012316 2.864025 3.214985 3.074360 3.052289 2.944660 3.012146 2.950517 2.977947 3.643689 3.447873 3.450084 3.230958 3.343418 3.490843 5.205580 6.366313 6.364284 6.453103 6.464684 57.407939 57.402589 57.398303 57.403955 57.401959 57.403514 57.406756 57.405868 57.402136 57.407925 57.400012 57.399283 57.402044 57.390318 57.382742 57.388912 80.094876 80.051127 80.068239 105.844391 135.436073 135.435950 135.432635 135.431994 1.248022641449D+03 PT11520.300S 2017-07-10T06:17:23.000+02:00 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 35 F F F F O N N N 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 -0.138209 -0.164920 -0.158819 -0.164930 -0.431619 -0.062902 -0.015116 -0.069976 0.036996 -0.490101 0.212155 0.209094 0.287108 0.295865 -0.302406 -0.300489 -0.541687 -0.556509 -0.434677 -0.395291 -0.220128 0.369652 0.363230 -0.340337 0.222214 0.262382 0.262566 0.304387 0.347908 0.281736 0.274205 0.262046 0.259594 0.271478 0.265500 0.00000 -14.09033 -14.03507 -14.00076 -10.02892 -10.02528 -10.01857 -10.01641 -10.01360 -9.97006 -9.96625 -9.96293 -9.95395 -9.95373 -9.95056 -9.94725 -9.94677 -9.94124 -9.94051 -9.93579 -1.14238 -1.13070 -1.12637 -1.11930 -0.99691 -0.96767 -0.83955 -0.83167 -0.81897 -0.78201 -0.75386 -0.72636 -0.71764 -0.71101 -0.68956 -0.62993 -0.60421 -0.59173 -0.58819 -0.57730 -0.56418 -0.54145 -0.52712 -0.51576 -0.50200 -0.49727 -0.48569 -0.47553 -0.47303 -0.46058 -0.45430 -0.44449 -0.43605 -0.43436 -0.42210 -0.41816 -0.41439 -0.41200 -0.40853 -0.39987 -0.39671 -0.38978 -0.38770 -0.38111 -0.37827 -0.36104 -0.35824 -0.34415 -0.34011 -0.33613 -0.32972 -0.32772 -0.31765 -0.27636 -0.26746 -0.26678 -0.25933 -0.25417 -0.25092 -0.24328 -0.23811 -0.22181 -0.08150 -0.07546 -0.06602 -0.06109 -0.04533 -0.01067 -0.00128 0.00939 0.02726 0.04471 0.05189 0.06396 0.06454 0.07758 0.08836 0.10165 0.10389 0.10941 0.11290 0.11863 0.12682 0.12967 0.13455 0.13905 0.14419 0.15104 0.16091 0.17197 0.17592 0.18142 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.13098 0.86133 1.02379 0.92522 1.36585 1.34645 1.20343 0.47408 0.47799 0.40014 1.13098 0.86132 1.02419 0.92523 1.31386 1.37555 1.22792 0.45579 0.48073 0.40391 1.13099 0.86131 1.02718 0.91670 1.10099 1.40170 1.41260 0.34301 0.50025 0.49532 1.13099 0.86132 1.02673 0.91694 1.33081 1.16464 1.42023 0.46666 0.37986 0.49631 1.13234 0.85942 0.94126 0.93316 1.28351 1.19867 0.95915 0.48216 0.43038 0.22902 1.15931 0.83090 0.84433 0.68271 0.96800 1.09056 0.98822 0.08358 0.35171 0.12211 1.16013 0.82998 0.91508 0.82853 0.87334 0.92783 1.00741 -0.01309 0.28758 0.23414 1.15990 0.83025 0.89844 0.76534 1.02457 0.88827 0.97673 0.15600 0.27182 0.14540 1.17447 0.81370 0.73175 0.63094 0.88568 0.87642 0.74537 0.00397 0.07035 0.05974 1.17426 0.81412 0.73183 0.67709 0.77097 0.92909 0.95917 0.06342 0.16266 0.16796 1.17431 0.81385 0.74502 0.44095 0.88758 0.83762 0.88583 -0.10367 0.09744 -0.08607 1.17431 0.81387 0.74399 0.43731 0.85034 0.86823 0.89513 0.09950 -0.03232 -0.13836 1.17452 0.81376 0.77554 0.37138 0.91896 0.83075 0.73751 -0.04780 0.13212 0.07122 1.17450 0.81377 0.77527 0.36632 0.80345 0.90762 0.78040 0.11730 -0.01824 0.02304 1.17437 0.81400 0.75250 0.57234 0.92147 0.81293 0.88162 0.01923 0.21702 0.13772 1.17438 0.81402 0.75219 0.56130 0.80639 0.88634 0.91854 0.13439 0.09756 0.17716 1.17426 0.81411 0.74566 0.57391 0.90920 0.85415 0.89826 0.14160 0.22374 0.18258 1.17426 0.81412 0.74541 0.57396 0.84140 0.89119 0.92948 0.19986 0.16690 0.17570 1.17432 0.81412 0.74767 0.56193 0.91492 0.82855 0.89543 0.10868 0.19639 0.17107 1.17432 0.81414 0.74843 0.55544 0.85066 0.88516 0.90148 0.21884 0.12437 0.12257 1.17440 0.81427 0.78515 0.41297 0.86531 0.82671 0.88612 0.07996 0.18981 0.11864 1.17453 0.81398 0.78221 0.32252 0.68869 0.87314 0.92308 0.00731 0.08312 -0.04317 1.17454 0.81397 0.78269 0.32330 0.81462 0.71946 0.94891 0.10573 0.04375 -0.09533 1.17443 0.81425 0.78981 0.44857 0.92191 0.81564 0.84156 0.10650 0.21659 0.16194 0.50943 0.23104 0.50761 0.23303 0.51632 0.23200 0.51094 0.22546 0.47675 0.15193 0.50178 0.20915 0.50242 0.21335 0.50814 0.22627 0.50845 0.22768 0.50794 0.19754 0.51145 0.22539 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 35 F F F F O N N N 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 -0.209248 -0.199475 -0.190050 -0.194473 -0.449088 -0.121416 -0.050927 -0.116737 0.007617 -0.450574 0.307128 0.287992 0.222048 0.256584 -0.303186 -0.322280 -0.517464 -0.512281 -0.413085 -0.395408 -0.153355 0.374590 0.368363 -0.291209 0.259523 0.259354 0.251681 0.263604 0.371323 0.289066 0.284234 0.265587 0.263877 0.294520 0.263163 0.00000 -1.36154937e+00 1.52899941e-01 -1.50264328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4607 0.3886 -0.3819 3.5033 -154.2306 -141.1170 -130.3501 -8.2420 1.3266 5.5535 -12.3314 0.7822 11.5491 -8.2420 1.3266 5.5535 -6.4599 -10.9122 -13.6878 -52.8838 -48.4654 10.5906 -15.5863 -20.0246 15.3229 3.1303 -6506.4941 -2865.3785 -994.5532 -100.8119 281.4230 59.5989 4.9425 -4.3928 -10.8092 -1603.1846 -1103.4656 -571.8177 147.5155 2.9212 -56.3138 0 -1253.661456 4.074E-9 1.965E-5 -9.1680792,0.5815762,8.586503,-6.1277207,0.986323,4.1289 C01 [X(C16H11F4N3O1)] -1.3615494 0.1528999 -0.1502643 @ 0.000008327 -0.000009536 -0.000010368 0.000004331 -0.000009291 0.000027845 0.000014433 0.000007028 -0.000002387 -0.000002535 0.000000213 0.000007403 0.000027014 -0.000041851 0.000083864 -0.000019623 0.000040311 -0.000059902 0.000045453 -0.000019242 -0.000006790 -0.000014909 0.000001696 -0.000001282 -0.000009050 0.000064544 -0.000055210 0.000019654 -0.000012185 -0.000019838 -0.000021561 -0.000024620 0.000001514 0.000022077 -0.000014900 0.000006593 0.000013865 0.000014146 0.000018813 0.000012328 0.000007543 -0.000029651 -0.000025956 0.000011745 -0.000009443 -0.000031320 0.000020154 0.000017476 0.000003340 0.000002865 0.000009709 -0.000003198 -0.000000377 0.000003675 0.000009542 0.000011497 -0.000007436 0.000002135 0.000008824 -0.000005466 0.000000671 -0.000033695 0.000013893 -0.000027138 -0.000001789 0.000010161 -0.000001356 -0.000014270 0.000022727 -0.000027664 0.000006863 0.000012671 0.000004496 0.000016475 0.000000922 0.000002509 0.000014474 -0.000019066 -0.000002728 -0.000003319 -0.000003774 0.000002396 -0.000007610 -0.000010546 -0.000009451 -0.000024007 0.000001138 -0.000003979 -0.000000363 0.000004972 0.000000268 0.000006026 0.000008028 0.000002301 0.000000827 0.000003518 -0.000002005 -0.000008409 0.000006860 0.000003163 -0.000010358 -0.000010460 0.000004170 0.000000592 -0.000010162 326.18431279999976 AuxInfo=1/0/N:19,20,15,16,17,18,10,24,21,22,23,11,12,13,14,9,3,4,1,2,8,7,6,5/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2/rA:35FFFFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s5;s6s9;s9;s9;s1s11;s2s12;s11;s12;s13;s14;s15;s16;s6s8;s3s17s19;s4s18s20;s7s8;s10;s10;s15;s16;s5;s17;s18;s19;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000135384 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H11F4N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.18431279999976 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,10,24,21,22,23,11,12,13,14,9,3,4,1,2,8,7,6,5/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2/rA:35FFFFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s5;s6s9;s9;s9;s1s11;s2s12;s11;s12;s13;s14;s15;s16;s6s8;s3s17s19;s4s18s20;s7s8;s10;s10;s15;s16;s5;s17;s18;s19;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27406.inp" -scrdir="/scratch/" chk=000135384-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000135384 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 19 19 19 19 16 14 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1 1 1 0 2 2 2 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 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 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| 0.000184 0.000045 0.019704 0.005283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.643803e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2084.7229115831 262 620 262 86 86 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 35 35 35 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 0 326.18431279999976 AuxInfo=1/0/N:19,20,15,16,17,18,10,24,21,22,23,11,12,13,14,9,3,4,1,2,8,7,6,5/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2/rA:35FFFFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s5;s6s9;s9;s9;s1s11;s2s12;s11;s12;s13;s14;s15;s16;s6s8;s3s17s19;s4s18s20;s7s8;s10;s10;s15;s16;s5;s17;s18;s19;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.470386 0.000000 4.813617 5.865645 0.000000 6.216807 4.811244 9.534268 0.000000 2.794999 4.358240 6.378348 6.459980 0.000000 5.241487 3.978343 7.984152 6.265929 2.858074 0.000000 6.212350 3.980165 8.822953 5.852983 4.112676 1.405699 0.000000 6.773580 5.932338 10.100095 6.836281 4.227689 2.241535 2.324082 0.000000 2.853506 2.903436 5.777571 5.770464 1.478004 2.505467 3.497483 4.425480 0.000000 4.375245 3.168447 6.558732 6.457966 2.377588 1.460554 2.476393 3.672493 1.555536 0.000000 2.433662 2.939504 4.235761 6.503608 2.461652 3.863521 4.791386 5.912057 1.543583 2.561438 0.000000 3.106285 2.431653 6.492608 4.226778 2.489449 2.943946 3.426380 4.519461 1.543945 2.544302 2.552465 0.000000 1.422649 3.817870 3.664822 6.693319 2.985692 5.046802 6.002508 6.917557 2.558464 3.872438 1.413278 3.188924 0.000000 3.954876 1.413827 6.526549 3.669525 3.817521 3.674245 3.703836 5.319407 2.581518 3.210291 3.110162 1.411643 3.770656 0.000000 3.700714 3.078833 3.701389 7.407647 3.628785 4.393602 5.191216 6.593137 2.621206 2.940764 1.417094 3.634318 2.396359 3.807941 0.000000 3.424228 3.700328 7.549876 3.700433 2.825148 3.481121 3.894664 4.377770 2.585850 3.558813 3.710395 1.414964 4.025200 2.403734 4.942827 0.000000 2.403248 4.635459 2.410621 7.676184 4.307981 6.325954 7.255292 8.269356 3.882566 5.046496 2.494831 4.491040 1.399325 4.835033 2.833484 5.347795 0.000000 4.852587 2.400701 7.529436 2.410859 4.972231 4.685286 4.410789 5.956950 3.894466 4.495871 4.438540 2.484879 4.887352 1.400685 5.135509 2.831829 5.860006 0.000000 4.202408 4.021446 2.420918 8.324078 4.781841 5.801788 6.581034 7.994644 3.916203 4.345638 2.474282 4.821194 2.780024 4.859602 1.411106 6.085568 2.463742 6.071570 0.000000 4.415704 4.204189 8.456073 2.421203 4.234344 4.524617 4.566369 5.102341 3.891666 4.753042 4.886423 2.470313 5.089615 2.790894 6.045963 1.411527 6.300595 2.465782 7.116272 0.000000 5.666199 5.237945 8.862862 6.829005 2.994613 1.379646 2.280255 1.355233 3.292435 2.580307 4.723702 3.736282 5.727697 4.717495 5.421493 3.821312 7.053025 5.613595 6.799797 4.858344 0.000000 3.672463 4.680637 1.402702 8.417398 5.023938 6.603298 7.462948 8.707879 4.375080 5.193088 2.833061 5.136477 2.381519 5.265827 2.419386 6.222218 1.405329 6.362623 1.404425 7.195153 7.479848 0.000000 5.007337 3.669827 8.414297 1.404500 5.094580 5.010405 4.772573 5.829102 4.365988 5.101178 5.143842 2.822296 5.418216 2.386336 6.089683 2.416393 6.490390 1.405089 7.075320 1.404452 5.637054 7.222039 0.000000 6.999338 5.233751 10.014956 6.224817 4.699290 2.147696 1.361607 1.393418 4.444988 3.543654 5.874309 4.296355 6.992845 4.738011 6.408144 4.357837 8.311550 5.248432 7.814496 4.888329 2.153941 8.633551 5.291026 0.000000 4.671337 4.027690 6.410558 7.529630 2.557128 2.108144 3.259652 4.084268 2.168146 1.103665 2.774704 3.486031 4.047048 4.221097 2.902288 4.447842 5.086861 5.551095 4.198313 5.728527 2.871004 5.104484 6.157740 4.181282 0.000000 4.906691 2.531650 6.483433 6.369239 3.358483 2.059904 2.478432 4.257765 2.196134 1.099890 2.820278 2.822373 4.206137 2.973583 2.805428 4.027076 5.239376 4.217859 4.158563 5.030494 3.390138 5.174449 5.075509 3.772315 1.805014 0.000000 4.602211 3.021744 4.569309 7.598641 3.953539 3.981399 4.643030 6.208380 2.856007 2.572508 2.178544 3.868864 3.399841 3.929244 1.092246 5.229511 3.925297 5.258790 2.152001 6.313512 5.116482 3.400083 6.290794 5.904800 2.481436 2.169995 0.000000 3.408012 4.586046 7.852707 4.586315 2.409955 3.528515 4.194080 4.111828 2.773939 3.734298 3.978198 2.163092 4.203536 3.396591 5.293008 1.093373 5.557272 3.924885 6.441925 2.170148 3.490184 6.520308 3.409630 4.440118 4.440204 4.448724 5.612474 0.000000 2.036600 4.697980 6.139556 6.417126 0.993154 3.787063 4.964359 5.028632 2.028243 3.262834 2.605098 2.723455 2.619018 4.047298 3.924114 2.835388 3.897009 5.095506 4.887633 4.168603 3.870845 4.845855 5.098961 5.522410 3.456434 4.149836 4.474517 2.337995 0.000000 2.635823 5.511462 2.668512 8.040720 4.982920 7.224223 8.168588 9.061799 4.738707 6.014255 3.479113 5.201715 2.180845 5.570026 3.925670 5.863091 1.092244 6.451741 3.458602 6.713203 7.857854 2.190667 6.946115 9.166842 6.068991 6.264124 5.017530 6.011805 4.392772 0.000000 5.696788 2.635994 7.804632 2.664655 5.952149 5.468300 5.024500 6.775536 4.762211 5.225425 5.123900 3.471161 5.582762 2.180729 5.600062 3.924008 6.395090 1.092303 6.407849 3.458827 6.495091 6.743800 2.188712 5.913188 6.263757 4.750552 5.654313 5.016916 6.096145 6.986039 0.000000 5.295011 4.593978 2.650238 9.122825 5.717551 6.427263 7.115189 8.644445 4.808582 4.979447 3.467514 5.719030 3.872729 5.623317 2.189914 7.039549 3.445306 6.802323 1.092836 8.043173 7.481510 2.168830 7.906484 8.387150 4.743665 4.638514 2.494579 7.430262 5.906834 4.352212 7.017571 0.000000 5.044721 5.296495 9.344664 2.652016 4.861920 5.241434 5.276710 5.421009 4.776059 5.631196 5.815739 3.464798 5.908533 3.883488 7.040335 2.191404 7.110350 3.447658 8.101763 1.092808 5.331481 8.102099 2.170535 5.352159 6.560215 6.001957 7.332437 2.522967 4.710705 7.420917 4.352155 9.058219 0.000000 5.388452 5.779592 8.687975 7.420848 2.620544 2.173084 3.314412 2.183688 3.374288 2.931668 4.688362 4.071417 5.539445 5.243358 5.467033 4.080971 6.831356 6.223136 6.770293 5.250716 1.084904 7.333633 6.187057 3.216241 2.928197 3.925056 5.299525 3.503179 3.427869 7.568797 7.169806 7.499110 5.652155 0.000000 7.931758 5.843446 10.933092 6.341114 5.740348 3.196303 2.140750 2.188523 5.421896 4.535045 6.830233 5.093644 7.944695 5.345070 7.324509 5.066642 9.255953 5.627767 8.717948 5.345323 3.201684 9.561691 5.608062 1.086542 5.203221 4.613350 6.776240 5.228013 6.527466 10.107150 6.171524 9.251539 5.718766 4.234359 0.000000 C16H11F4N3O 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 0 326.18431279999976 AuxInfo=1/0/N:19,20,15,16,17,18,10,24,21,22,23,11,12,13,14,9,3,4,1,2,8,7,6,5/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2/rA:35FFFFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s5;s6s9;s9;s9;s1s11;s2s12;s11;s12;s13;s14;s15;s16;s6s8;s3s17s19;s4s18s20;s7s8;s10;s10;s15;s16;s5;s17;s18;s19;s20;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3348902 0.1737264 0.1406886 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= 13861 NPrTT= 72927 LenC2= 12065 LenP2D= 38874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.16D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 251 251 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1253.39203965415 -1253.39310083570 -0.001061181546 -1253.61674137118 -0.223640535482 -1253.62406159792 -0.007320226735 -1253.65751879146 -0.033457193546 -1253.66109386270 -0.003575071232 -1253.66143141614 -0.000337553441 -1253.66144770343 -0.000016287295 -1253.66145286972 -0.000005166290 -1253.66141406324 0.000038806477 -1253.66141430731 -0.000000244066 -1253.66141435671 -0.000000049399 -1253.66141458623 -0.000000229525 -1253.66141459716 -0.000000010922 -1253.66141459788 -0.000000000724 -1253.66141459798 -0.000000000097 -1253.66141459800 -0.000000000027 -1253.66141460 17 1.248022874843e+03 -7.109691131113e+03 2.523283930089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846071. IVT= 228648 IEndB= 228648 NGot= 2818572288 MDV= 2224821810 LenX= 2224821810 LenY= 2224752725 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= 34453 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628029. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 3.77D+02 6.85D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.25D+02 1.59D+00. 105 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 7.96D-01 9.87D-02. 105 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 7.64D-04 2.39D-03. 95 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.96D-07 3.43D-05. 20 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.29D-11 2.77D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 4.38D-15 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 538 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.948 10.849 158.258 15.905 2.332 162.746 401.908 28.960 286.031 56.015 1.949 370.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3025.100S 2017-07-10T06:23:54.000+02:00 -24.31627 -24.30059 -24.29794 -24.28972 -18.79353 -14.09032 -14.03507 -14.00076 -10.02891 -10.02528 -10.01857 -10.01641 -10.01360 -9.97005 -9.96625 -9.96293 -9.95395 -9.95372 -9.95057 -9.94724 -9.94678 -9.94124 -9.94051 -9.93578 -1.14238 -1.13070 -1.12637 -1.11931 -0.99691 -0.96766 -0.83955 -0.83166 -0.81897 -0.78201 -0.75386 -0.72636 -0.71764 -0.71101 -0.68956 -0.62993 -0.60421 -0.59173 -0.58818 -0.57730 -0.56418 -0.54145 -0.52712 -0.51576 -0.50200 -0.49727 -0.48569 -0.47553 -0.47303 -0.46058 -0.45430 -0.44449 -0.43604 -0.43436 -0.42210 -0.41816 -0.41439 -0.41200 -0.40852 -0.39987 -0.39671 -0.38978 -0.38770 -0.38111 -0.37827 -0.36103 -0.35824 -0.34414 -0.34011 -0.33613 -0.32972 -0.32772 -0.31765 -0.27636 -0.26745 -0.26678 -0.25933 -0.25417 -0.25092 -0.24328 -0.23811 -0.22181 -0.08150 -0.07546 -0.06602 -0.06109 -0.04533 -0.01066 -0.00128 0.00940 0.02726 0.04471 0.05189 0.06396 0.06454 0.07759 0.08836 0.10165 0.10389 0.10941 0.11289 0.11863 0.12682 0.12967 0.13455 0.13905 0.14419 0.15104 0.16091 0.17198 0.17592 0.18141 0.18799 0.19956 0.21196 0.21722 0.21932 0.23060 0.23664 0.25303 0.25529 0.25693 0.26425 0.27291 0.27886 0.28337 0.28794 0.29754 0.29871 0.30629 0.31300 0.32387 0.32679 0.32828 0.33161 0.33439 0.34280 0.34900 0.35285 0.35596 0.35913 0.36679 0.37224 0.38176 0.38362 0.38878 0.39365 0.40050 0.40112 0.41707 0.41992 0.42282 0.44077 0.44836 0.46460 0.46929 0.47595 0.48190 0.48923 0.49400 0.50233 0.50420 0.52073 0.53150 0.54476 0.55133 0.56446 0.57305 0.57935 0.58788 0.59076 0.60368 0.61297 0.62530 0.62974 0.65893 0.66879 0.67274 0.70037 0.71864 0.72474 0.75020 0.76534 0.78361 0.82023 0.83111 0.83859 0.84591 0.85455 0.86487 0.87143 0.87594 0.87673 0.88896 0.90108 0.90945 0.92044 0.92721 0.94291 0.95368 0.96770 0.98065 0.98356 1.00465 1.01692 1.02274 1.03910 1.05194 1.05699 1.08283 1.09081 1.10297 1.11887 1.14312 1.15554 1.16828 1.19066 1.19812 1.21994 1.23750 1.26282 1.28522 1.28807 1.32389 1.34936 1.39677 1.43428 1.46920 1.50575 1.76370 1.88681 1.90609 1.94915 1.97095 22.20904 22.31976 22.44078 22.46314 22.46950 22.47811 22.53037 22.54667 22.56384 22.61236 22.63861 22.64669 22.65788 22.67636 22.73351 22.75246 31.42585 31.46700 31.49316 41.53832 52.94587 52.96355 52.97604 52.99387 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 35 F F F F O N N N 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 -0.209250 -0.199484 -0.190051 -0.194474 -0.449192 -0.121474 -0.050930 -0.116752 0.007905 -0.450580 0.307122 0.287810 0.221985 0.256685 -0.303105 -0.322302 -0.517497 -0.512241 -0.413079 -0.395417 -0.153211 0.374596 0.368341 -0.291238 0.259508 0.259357 0.251679 0.263604 0.371315 0.289071 0.284219 0.265578 0.263877 0.294466 0.263157 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 22 23 24 F F F F O N N N C C C C C C C C C C C C C C C C -0.209250 -0.199484 -0.190051 -0.194474 -0.077878 -0.121474 -0.050930 -0.116752 0.007905 0.068285 0.307122 0.287810 0.221985 0.256685 -0.051425 -0.058698 -0.228425 -0.228022 -0.147501 -0.131540 0.141255 0.374596 0.368341 -0.028081 0.00000 -1.36532039e+00 -8.80740089e-02 1.65783252e-01 2.29948375e+02 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