Gaussian 09 GINC-KIMIK2154 CBGUSER 000115090 EM64L-G09RevD.01 29-Aug-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 239.13840319999986 0 1 AuxInfo=1/0/N:13,18,16,15,8,9,17,10,12,11,14,7,1,6,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29FOO1O1NNCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s7;s3s6s7;s2s10;s9;s4s5s6;s10;s12;s1s15;s16s17;s8;s8;s9;s5;s13;s13;s13;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23151.inp" -scrdir="/scratch/" chk=000115090.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115090 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 19 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 13 15 15 16 16 17 18 17 9 12 11 14 7 14 22 11 14 26 8 10 11 9 19 20 13 21 12 15 16 23 24 25 17 27 18 28 18 29 1.3396 1.4333 1.3715 1.2237 1.2232 1.4544 1.3948 1.0156 1.3746 1.3754 1.0136 1.5331 1.5103 1.5357 1.5279 1.0996 1.0975 1.5246 1.0972 1.4033 1.4053 1.3985 1.0957 1.0954 1.0942 1.3959 1.0872 1.3928 1.0869 1.3916 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 14 11 11 14 5 5 5 8 8 10 7 7 7 9 9 19 2 2 2 8 8 13 7 7 12 3 3 6 2 2 10 9 9 9 23 23 24 4 4 5 10 10 17 12 12 18 1 1 15 16 16 17 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 14 22 22 14 26 26 8 10 11 10 11 11 9 19 20 19 20 20 8 13 21 13 21 21 12 15 15 6 7 7 10 16 16 23 24 25 24 25 25 5 6 6 17 27 27 18 28 28 15 18 18 17 29 29 114.5622 113.3033 123.6244 123.0717 111.5165 124.2367 124.2311 109.4453 112.95 99.5361 111.767 110.405 112.112 110.2391 109.0796 111.1411 108.7273 110.6079 106.9484 110.9295 107.2428 108.5451 110.7793 111.1553 108.0491 120.485 121.1948 118.3196 126.0203 125.1992 108.7802 123.6488 115.6496 120.6816 111.0273 110.3549 111.3329 106.6354 108.7667 108.5747 126.3699 126.832 106.7955 120.9018 120.5814 118.5161 120.1564 120.3937 119.4475 119.941 120.0129 120.0457 119.865 120.0735 120.0613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 14 14 14 22 22 22 7 7 22 22 14 14 26 26 11 11 26 26 5 5 5 10 10 10 11 11 11 5 5 8 8 11 11 5 5 8 8 10 10 7 7 7 19 19 19 20 20 20 2 2 2 8 8 8 21 21 21 7 7 15 15 7 7 12 12 2 2 10 10 10 10 27 27 12 12 28 28 1 1 15 15 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 12 12 7 7 7 7 7 7 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 13 21 10 16 8 10 11 8 10 11 4 6 4 6 3 7 3 7 4 5 4 5 9 19 20 9 19 20 9 19 20 12 15 12 15 12 15 3 6 3 6 3 6 2 13 21 2 13 21 2 13 21 23 24 25 23 24 25 23 24 25 2 16 2 16 17 27 17 27 18 28 18 28 1 18 1 18 17 29 17 29 16 29 16 29 51.7474 172.8389 -70.6546 -21.3905 160.2324 113.3889 -121.4018 -2.3476 -66.3155 58.8938 177.9481 -179.2054 1.3507 0.5009 -178.943 178.2094 -2.0052 -0.3954 179.39 -178.9516 0.4889 -0.3467 179.0938 164.7061 45.391 -72.2845 38.8159 -80.4992 161.8253 -86.7046 153.9804 36.3049 -133.9295 46.3559 -9.9869 170.2986 114.5867 -65.1279 -177.6693 2.543 67.3278 -112.4598 -57.9973 122.2151 -61.1236 179.8926 59.7488 58.4054 -60.5784 179.2777 175.5558 56.5721 -63.5718 -59.9725 58.0454 178.6852 61.2136 179.2315 -60.1286 -176.8057 -58.7877 61.8521 -0.1399 178.1589 179.5827 -2.1184 -178.9529 0.7425 1.3265 -178.9781 -179.9433 -0.5099 1.6275 -178.939 179.7309 -0.0315 0.0293 -179.7331 -0.2894 179.5386 -179.7282 0.0998 179.7365 -0.0915 -0.5012 179.6708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7801 LenP2D= 26430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.15D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00573 0.00674 0.00849 0.01273 0.01436 0.01623 0.01752 0.02019 0.02050 0.02088 0.02120 0.02145 0.02169 0.02180 0.02193 0.02706 0.03693 0.03855 0.04091 0.04474 0.05011 0.05280 0.05623 0.05728 0.06666 0.08061 0.08085 0.09264 0.10916 0.11885 0.15281 0.15890 0.15980 0.15999 0.16000 0.16002 0.16009 0.16051 0.16236 0.18401 0.19259 0.20822 0.22512 0.23885 0.24359 0.24717 0.24998 0.25005 0.25617 0.28157 0.28464 0.28648 0.29930 0.30641 0.32339 0.33763 0.33973 0.34121 0.34194 0.34307 0.34410 0.35156 0.35206 0.35339 0.36553 0.40280 0.41761 0.43799 0.44556 0.45080 0.45429 0.45789 0.46031 0.46744 0.47195 0.47386 0.50881 0.53341 0.93731 0.97285 RFO step: Lambda=-3.00454208D-07. 1 2 3 0.00107625 0.00000110 0.00000000 0.00000062 0.00000040 0.00000040 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 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 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 2.66627 2.82884 2.64745 2.36696 2.36422 2.78920 2.62299 1.92484 2.63327 2.71212 1.92854 2.94144 2.89723 2.97053 2.90596 2.09283 2.08729 2.88390 2.09237 2.68921 2.67729 2.67813 2.08698 2.08428 2.08711 2.64379 2.06849 2.65709 2.06638 2.66026 2.06627 2.02752 2.00038 2.15880 2.12341 1.98112 2.17436 2.12758 1.95576 1.96710 1.75947 1.91692 1.91645 1.94335 1.94115 1.90021 1.91584 1.90417 1.91763 1.88381 1.90933 1.84580 1.86623 1.98133 1.91505 1.94125 2.10701 2.10060 2.07554 2.21795 2.21246 1.85242 2.16005 2.02062 2.10224 1.93690 1.92186 1.92434 1.89069 1.89886 1.89017 2.25359 2.19832 1.83127 2.08279 2.11017 2.09011 2.10306 2.06660 2.11352 2.07168 2.07173 2.13977 2.06290 2.12184 2.09844 0.78153 2.92155 -1.29124 -0.25622 2.91043 2.04310 -2.06722 0.00605 -1.13484 1.03802 3.11130 -3.13819 0.00231 0.03894 -3.10375 -3.09913 0.01514 0.02548 3.13976 3.12916 -0.01138 0.00403 -3.13651 3.02554 0.92685 -1.13175 0.82507 -1.27362 2.95097 -1.31751 2.86698 0.80839 -2.49085 0.64140 -0.29683 2.83541 1.82978 -1.32116 3.10216 -0.01223 1.03628 -2.07811 -1.09061 2.07819 -1.08394 -3.14089 0.95827 1.01241 -1.04454 3.05462 3.07439 1.01744 -1.16659 -1.13745 0.95587 3.04056 0.95597 3.04929 -1.14921 3.12588 -1.06398 1.02070 0.00468 3.12010 -3.12769 -0.01228 -3.12509 0.00006 0.00732 3.13247 3.12548 -0.01920 0.00805 -3.13662 3.13936 0.00195 0.01402 -3.12339 0.00118 3.13887 -3.13725 0.00044 3.13952 0.00178 -0.00626 3.13918 -0.00001 -0.00010 0.00005 0.00015 0.00024 0.00001 -0.00001 0.00001 0.00012 0.00005 0.00003 0.00008 0.00008 0.00008 0.00007 0.00000 0.00003 0.00001 0.00003 0.00007 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 0.00004 0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00008 0.00009 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00006 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00008 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00004 0.00000 -0.00003 0.00008 -0.00010 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00006 0.00002 -0.00006 -0.00001 0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00002 -0.00004 0.00001 0.00005 -0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00048 -0.00045 -0.00050 0.00040 0.00040 0.00017 0.00017 0.00007 0.00008 0.00009 -0.00001 0.00004 -0.00014 0.00013 -0.00005 0.00038 -0.00011 0.00031 -0.00017 -0.00002 0.00015 0.00004 0.00021 0.00030 0.00026 0.00026 0.00026 0.00022 0.00022 0.00035 0.00032 0.00032 -0.00037 -0.00033 -0.00034 -0.00030 -0.00033 -0.00029 -0.00046 0.00002 -0.00051 -0.00003 -0.00046 0.00002 0.00015 0.00009 0.00013 0.00019 0.00013 0.00017 0.00015 0.00009 0.00013 -0.00036 -0.00037 -0.00039 -0.00028 -0.00029 -0.00030 -0.00029 -0.00030 -0.00031 0.00003 0.00004 -0.00001 0.00000 -0.00005 -0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 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0.00007 -0.00007 -0.00024 0.00018 0.00007 0.00000 -0.00001 -0.00008 0.00009 0.00000 -0.00007 0.00006 0.00007 -0.00009 0.00002 0.00008 0.00001 -0.00009 0.00006 -0.00006 0.00001 -0.00228 -0.00211 -0.00217 0.00177 0.00181 0.00107 0.00078 0.00051 0.00034 0.00004 -0.00022 0.00009 -0.00047 0.00080 0.00024 0.00054 0.00010 0.00035 -0.00010 -0.00033 0.00021 -0.00013 0.00040 -0.00007 -0.00038 -0.00017 0.00033 0.00002 0.00023 0.00017 -0.00013 0.00008 -0.00072 -0.00111 -0.00091 -0.00130 -0.00042 -0.00081 -0.00080 -0.00034 -0.00106 -0.00060 -0.00122 -0.00076 0.00122 0.00114 0.00116 0.00140 0.00132 0.00135 0.00116 0.00108 0.00110 -0.00091 -0.00069 -0.00088 -0.00046 -0.00024 -0.00044 -0.00066 -0.00044 -0.00064 -0.00011 -0.00014 0.00027 0.00024 0.00001 -0.00005 -0.00037 -0.00043 0.00001 0.00009 0.00004 0.00011 0.00022 0.00023 0.00028 0.00029 -0.00018 0.00006 -0.00026 -0.00002 0.00006 -0.00018 0.00005 -0.00019 2.66615 2.82867 2.64738 2.36708 2.36441 2.78916 2.62300 1.92487 2.63346 2.71216 1.92859 2.94154 2.89747 2.97079 2.90617 2.09283 2.08738 2.88395 2.09241 2.68935 2.67722 2.67814 2.08700 2.08429 2.08715 2.64384 2.06851 2.65708 2.06643 2.66033 2.06630 2.02803 2.00045 2.15890 2.12323 1.98100 2.17439 2.12767 1.95584 1.96680 1.75941 1.91682 1.91694 1.94326 1.94145 1.90014 1.91586 1.90431 1.91738 1.88366 1.90979 1.84561 1.86607 1.98135 1.91483 1.94135 2.10688 2.10060 2.07567 2.21762 2.21275 1.85244 2.16024 2.02059 2.10208 1.93697 1.92180 1.92410 1.89086 1.89893 1.89017 2.25358 2.19824 1.83136 2.08279 2.11010 2.09018 2.10313 2.06651 2.11354 2.07175 2.07174 2.13968 2.06296 2.12178 2.09844 0.77926 2.91944 -1.29341 -0.25444 2.91224 2.04417 -2.06645 0.00656 -1.13450 1.03807 3.11108 -3.13810 0.00184 0.03974 -3.10351 -3.09859 0.01524 0.02583 3.13966 3.12883 -0.01117 0.00390 -3.13611 3.02547 0.92646 -1.13192 0.82540 -1.27360 2.95120 -1.31734 2.86685 0.80846 -2.49157 0.64028 -0.29775 2.83411 1.82936 -1.32196 3.10136 -0.01257 1.03522 -2.07872 -1.09183 2.07743 -1.08273 -3.13976 0.95943 1.01381 -1.04322 3.05597 3.07554 1.01851 -1.16549 -1.13835 0.95518 3.03967 0.95551 3.04905 -1.14965 3.12522 -1.06442 1.02007 0.00457 3.11996 -3.12742 -0.01204 -3.12508 0.00001 0.00695 3.13204 3.12549 -0.01911 0.00809 -3.13651 3.13958 0.00219 0.01429 -3.12310 0.00100 3.13893 -3.13750 0.00043 3.13958 0.00160 -0.00621 3.13899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000033 0.004648 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.923607e-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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 13 15 15 16 16 17 18 17 9 12 11 14 7 14 22 11 14 26 8 10 11 9 19 20 13 21 12 15 16 23 24 25 17 27 18 28 18 29 1.4109 1.497 1.401 1.2525 1.2511 1.476 1.388 1.0186 1.3935 1.4352 1.0205 1.5565 1.5331 1.5719 1.5378 1.1075 1.1045 1.5261 1.1072 1.4231 1.4168 1.4172 1.1044 1.103 1.1045 1.399 1.0946 1.4061 1.0935 1.4077 1.0934 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 14 11 11 14 5 5 5 8 8 10 7 7 7 9 9 19 2 2 2 8 8 13 7 7 12 3 3 6 2 2 10 9 9 9 23 23 24 4 4 5 10 10 17 12 12 18 1 1 15 16 16 17 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 14 22 22 14 26 26 8 10 11 10 11 11 9 19 20 19 20 20 8 13 21 13 21 21 12 15 15 6 7 7 10 16 16 23 24 25 24 25 25 5 6 6 17 27 27 18 28 28 15 18 18 17 29 29 116.1683 114.6135 123.6902 121.6627 113.5097 124.5816 121.9014 112.057 112.7066 100.8101 109.8314 109.8046 111.3455 111.2195 108.8741 109.7694 109.101 109.8721 107.9343 109.3965 105.7565 106.9269 113.5219 109.7242 111.2254 120.7228 120.3553 118.9198 127.0793 126.7644 106.1358 123.7618 115.7728 120.4497 110.976 110.1147 110.2565 108.3284 108.7965 108.2987 129.1213 125.9545 104.9242 119.3352 120.9036 119.7546 120.4964 118.4075 121.0959 118.6982 118.7014 122.5999 118.1954 121.5727 120.2315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 12 12 12 9 9 14 14 14 22 22 22 7 7 22 22 14 14 26 26 11 11 26 26 5 5 5 10 10 10 11 11 11 5 5 8 8 11 11 5 5 8 8 10 10 7 7 7 19 19 19 20 20 20 2 2 2 8 8 8 21 21 21 7 7 15 15 7 7 12 12 2 2 10 10 10 10 27 27 12 12 28 28 1 1 15 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 9 9 9 12 12 7 7 7 7 7 7 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 13 21 10 16 8 10 11 8 10 11 4 6 4 6 3 7 3 7 4 5 4 5 9 19 20 9 19 20 9 19 20 12 15 12 15 12 15 3 6 3 6 3 6 2 13 21 2 13 21 2 13 21 23 24 25 23 24 25 23 24 25 2 16 2 16 17 27 17 27 18 28 18 28 1 18 1 18 17 29 17 29 16 29 16 44.7786 167.3925 -73.9824 -14.6801 166.7556 117.0611 -118.4431 0.3469 -65.0215 59.4743 178.2643 -179.805 0.1321 2.2309 -177.8321 -177.5673 0.8676 1.46 179.8948 179.2876 -0.6521 0.231 -179.7087 173.3506 53.1043 -64.8443 47.2732 -72.9731 169.0783 -75.4878 164.2659 46.3173 -142.7151 36.7494 -17.0073 162.4571 104.8388 -75.6967 177.7406 -0.7007 59.3743 -119.0671 -62.4874 119.0713 -62.1052 -179.9598 54.9046 58.0068 -59.8478 175.0167 176.1494 58.2948 -66.8407 -65.1709 54.7673 174.2111 54.773 174.7112 -65.845 179.0999 -60.9618 58.4819 0.2684 178.7686 -179.2036 -0.7034 -179.0546 0.0032 0.4194 179.4772 179.0767 -1.0998 0.4612 -179.7153 179.872 0.1119 0.8031 -178.957 0.0678 179.844 -179.7509 0.0253 179.8813 0.102 -0.3587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.13840319999986 AuxInfo=1/0/N:13,18,16,15,8,9,17,10,12,11,14,7,1,6,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29FOO1O1NNCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s7;s3s6s7;s2s10;s9;s4s5s6;s10;s12;s1s15;s16s17;s8;s8;s9;s5;s13;s13;s13;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.496279 0.000000 5.692546 4.076790 0.000000 6.399204 6.428358 4.581892 0.000000 5.167033 4.136462 3.476163 2.337770 0.000000 5.822482 5.177160 2.316326 2.324858 2.223973 0.000000 4.908923 2.933819 2.454054 3.556826 1.454387 2.367910 0.000000 6.159294 2.439895 3.108187 4.474018 2.439295 3.391300 1.533086 0.000000 6.292203 1.433253 3.324231 5.879383 3.769577 4.454554 2.511047 1.527869 0.000000 3.655729 2.446060 3.060817 4.581291 2.471712 3.475472 1.510328 2.519672 2.786113 0.000000 5.356400 3.965939 1.223729 3.453127 2.283341 1.374575 1.535697 2.520005 3.261013 2.526973 0.000000 4.127910 1.371532 3.796755 5.887950 3.644677 4.709239 2.529965 2.808288 2.359993 1.403286 3.572113 0.000000 7.721294 2.382057 4.576192 6.949253 4.937398 5.660498 3.867463 2.512313 1.524634 4.253865 4.572597 3.648191 0.000000 5.736064 5.295402 3.449885 1.223170 1.394839 1.375414 2.380308 3.396228 4.728105 3.488055 2.273334 4.779414 5.878649 0.000000 2.368512 3.696941 3.688363 4.628881 2.980980 3.779071 2.540616 3.837213 4.173976 1.405325 3.156272 2.411475 5.650970 3.719917 0.000000 3.632894 2.344647 4.875591 6.957574 4.794306 5.859099 3.818627 4.198066 3.605577 2.434690 4.760610 1.398479 4.718407 5.909243 2.784132 0.000000 1.339596 4.156961 4.782964 5.932859 4.315051 5.138049 3.825505 4.945780 4.982718 2.436923 4.452012 2.788337 6.392391 5.091790 1.395946 2.409747 0.000000 2.365589 3.633615 5.290549 6.977082 5.065795 6.036180 4.324641 5.090446 4.756883 2.814441 5.117437 2.419244 6.003069 6.038597 2.414649 1.392824 1.391608 0.000000 6.402857 2.672420 4.158075 4.639054 2.570561 4.084817 2.159086 1.099624 2.149973 2.929417 3.425636 3.092804 2.742843 3.727760 4.176801 4.375440 5.201861 5.282016 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13092 0.86136 1.02388 0.90697 1.40428 1.14701 1.39487 0.47279 0.33275 0.49496 1.13225 0.85938 0.94186 0.90070 1.10747 1.06866 1.29017 0.25758 0.23508 0.43785 1.13247 0.85919 0.97501 0.83427 1.19467 1.09970 1.10536 0.39514 0.35746 0.22784 1.13246 0.85925 0.97345 0.82651 1.10635 1.05745 1.24420 0.31643 0.30726 0.38643 1.15907 0.83114 0.81021 0.76065 1.04927 1.10242 0.98812 0.24504 0.30205 0.20122 1.15908 0.83108 0.83404 0.68100 1.06551 1.09363 1.00729 0.25490 0.30408 0.13790 1.17426 0.81374 0.73036 0.55757 0.89144 0.88281 0.83484 -0.01649 0.04041 -0.02354 1.17423 0.81408 0.72462 0.63849 0.92121 0.85227 0.91957 0.20734 0.03544 0.21346 1.17435 0.81405 0.74379 0.53254 0.72099 0.90786 0.95168 0.00846 0.02148 0.14010 1.17424 0.81390 0.74451 0.36083 0.88489 0.92002 0.83711 -0.16149 -0.23197 0.25878 1.17446 0.81394 0.79150 0.22498 0.81952 0.78858 0.91216 0.10185 0.11937 0.11974 1.17432 0.81379 0.76979 0.31979 0.96562 0.79220 0.82595 -0.04826 0.07140 0.18080 1.17419 0.81427 0.72617 0.69408 0.93476 0.87066 0.93137 0.22756 0.14178 0.22496 1.17437 0.81433 0.79048 0.09280 0.85159 0.83579 0.85833 0.13955 0.12070 0.18946 1.17427 0.81400 0.74454 0.58513 0.92683 0.93890 0.79206 0.16632 0.17205 0.24388 1.17430 0.81405 0.75003 0.53968 0.92635 0.93799 0.78429 0.10278 0.06692 0.24183 1.17436 0.81400 0.77702 0.25843 0.95799 0.73004 0.85819 -0.07436 -0.00017 0.18575 1.17432 0.81410 0.75081 0.54601 0.94848 0.91787 0.78136 0.15430 0.04572 0.24521 0.51225 0.25012 0.51380 0.24703 0.51782 0.21413 0.48710 0.18889 0.51226 0.26369 0.51200 0.24518 0.51274 0.26722 0.48186 0.15825 0.51358 0.21857 0.51370 0.22455 0.51418 0.22518 0.1276 -3.1475 -0.9584 3.2927 -104.9262 -107.5010 -107.2733 5.4726 -5.8452 5.8639 1.6406 -0.9341 -0.7065 5.4726 -5.8452 5.8639 67.7189 -20.4638 -21.7399 -3.6641 -30.0477 38.4996 0.9906 13.2181 16.9445 -26.8395 -2568.8845 -2171.6575 -496.0243 91.7620 -155.7277 23.5256 2.3649 18.7618 8.7589 -918.8024 -539.1207 -436.4481 78.7346 -46.1370 -4.4339 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 0 239.13840319999986 AuxInfo=1/0/N:13,18,16,15,8,9,17,10,12,11,14,7,1,6,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29FOO1O1NNCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s7;s3s6s7;s2s10;s9;s4s5s6;s10;s12;s1s15;s16s17;s8;s8;s9;s5;s13;s13;s13;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.599346 0.000000 6.021685 3.926407 0.000000 6.349079 6.594898 4.714219 0.000000 5.155402 4.287241 3.573212 2.383958 0.000000 5.876122 5.157252 2.369650 2.394477 2.238857 0.000000 4.976947 2.988848 2.529175 3.625429 1.475983 2.372812 0.000000 6.207249 2.476814 3.125876 4.630675 2.515323 3.467608 1.556543 0.000000 6.467621 1.496957 3.180963 5.996912 3.864823 4.429795 2.553479 1.537770 0.000000 3.713588 2.490740 3.164591 4.635700 2.505210 3.467707 1.533148 2.528353 2.874621 0.000000 5.525121 3.896283 1.252540 3.560250 2.349429 1.393465 1.571935 2.559651 3.190544 2.564365 0.000000 4.201405 1.400973 3.771722 5.994630 3.742920 4.686067 2.570007 2.826475 2.460361 1.423067 3.546791 0.000000 7.853180 2.410509 4.452978 7.143327 5.073729 5.705730 3.933121 2.562596 1.526095 4.321668 4.550867 3.706698 0.000000 5.711127 5.397655 3.572548 1.251094 1.388026 1.435194 2.410744 3.506030 4.798034 3.506222 2.365810 4.836188 6.014053 0.000000 2.417386 3.757154 3.938210 4.597430 2.937176 3.792763 2.559913 3.842523 4.285100 1.416762 3.273147 2.445873 5.733198 3.680284 0.000000 3.700714 2.386998 4.891660 7.057301 4.895281 5.842843 3.873281 4.228336 3.733642 2.465303 4.761085 1.417203 4.793536 5.964176 2.826505 0.000000 1.410927 4.188713 4.993934 5.909525 4.293051 5.136996 3.839439 4.933884 5.087530 2.430356 4.536214 2.790481 6.452989 5.059294 1.399031 2.414383 0.000000 2.424919 3.690971 5.427891 7.034451 5.131940 6.044592 4.385039 5.122534 4.902106 2.852004 5.180750 2.451125 6.093395 6.070648 2.461959 1.406071 1.407750 0.000000 6.320138 2.696343 4.192670 4.901097 2.710080 4.229573 2.182802 1.107479 2.169294 2.867392 3.501254 3.043080 2.806842 3.915019 4.079826 4.315231 5.070112 5.198345 0.000000 7.119164 3.436504 3.208698 4.489610 2.813398 3.357272 2.192234 1.104548 2.177040 3.479683 2.685016 3.889964 2.805566 3.470276 4.711068 5.302102 5.900587 6.178220 1.788822 0.000000 6.550241 2.105233 2.404303 6.071946 4.163055 4.152239 2.752733 2.177150 1.107234 3.095329 2.815129 2.812085 2.185963 4.842222 4.406031 4.011256 5.217598 5.091831 3.086288 2.558074 0.000000 5.208625 4.582853 4.541495 2.714308 1.018582 3.214404 2.209960 2.942820 4.330828 2.903892 3.342805 4.020167 5.409717 2.109123 3.201328 5.055199 4.417761 5.233274 2.734330 3.320141 4.829204 0.000000 8.016063 2.703811 5.268157 7.321178 5.186982 6.201802 4.243357 2.793048 2.180661 4.581983 5.151173 3.945374 1.104382 6.265649 5.953779 4.954480 6.630836 6.240663 2.583886 3.106162 3.106459 5.315961 0.000000 8.174931 2.602220 4.923875 8.085493 5.977207 6.487616 4.718909 3.509254 2.168683 4.855701 5.231320 3.984435 1.102954 6.913904 6.225721 4.837018 6.766222 6.208150 3.783611 3.831616 2.533581 6.339513 1.789483 0.000000 8.627204 3.388023 4.498809 7.144020 5.317901 5.688865 4.286545 2.868367 2.171612 4.979928 4.651644 4.586455 1.104451 6.074477 6.391782 5.767687 7.250324 7.018823 3.245358 2.667561 2.520677 5.729902 1.795964 1.789205 0.000000 6.501916 6.032411 2.732616 2.713028 3.211167 1.020539 3.365951 4.381821 5.243669 4.388261 2.144187 5.577847 6.471780 2.156227 4.599540 6.688863 5.883153 6.832642 5.193799 4.140550 4.820909 4.146306 7.045532 7.213406 6.349689 0.000000 2.635540 4.670343 4.098920 3.805351 2.666528 3.353289 2.780346 4.250433 4.959741 2.190503 3.254826 3.447721 6.425040 3.077583 1.094596 3.920721 2.162274 3.443406 4.511077 4.947190 5.025518 2.949854 6.649723 7.021020 6.960181 4.070044 0.000000 4.601174 2.564237 5.591585 8.062576 5.832931 6.772904 4.731978 4.809609 4.034905 3.443561 5.602525 2.163022 4.809710 6.942759 3.919653 1.093484 3.418751 2.181951 4.841876 5.864109 4.341939 5.968202 4.930998 4.630766 5.852231 7.611930 5.014008 0.000000 2.652093 4.572878 6.422557 8.022849 6.187033 7.082886 5.478192 6.183308 5.875447 3.945195 6.237309 3.451400 6.980092 7.104453 3.444369 2.186902 2.174247 1.093421 6.214369 7.249067 6.052494 6.236794 7.095873 6.988382 7.947868 7.836393 4.331338 2.543323 0.000000 0.4818275 0.4081818 0.2568015 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7782 LenP2D= 26272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.65D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -897.474066376485 -897.293610764240 0.180455612245 -897.728866125541 -0.435255361301 -897.817519434256 -0.088653308715 -897.833299389417 -0.015779955161 -897.837761925109 -0.004462535692 -897.838172308105 -0.000410382997 -897.838194102466 -0.000021794360 -897.838198968572 -0.000004866107 -897.838134102007 0.000064866566 -897.838134036892 0.000000065114 -897.838134363227 -0.000000326334 -897.838134436235 -0.000000073008 -897.838134461986 -0.000000025751 -897.838134463126 -0.000000001140 -897.838134463187 -0.000000000061 -897.838134463206 -0.000000000019 -897.838134463191 0.000000000015 -897.838134463 18 8.949586196437e+02 -4.813413824950e+03 1.664476236321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214524024. IVT= 144656 IEndB= 144656 NGot= 2818572288 MDV= 2608230877 LenX= 2608230877 LenY= 2608189632 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.01869293e-02 -1.23832630e+00 -3.77069942e-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 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014544997 0.048429913 0.004961959 0.014392059 -0.013557218 -0.007734299 0.009213904 -0.018691275 0.041309630 -0.032650695 0.030565786 -0.019250293 -0.004370703 0.008582366 -0.002463506 -0.001421449 -0.004726033 0.020385074 -0.008104323 0.006261781 -0.010692085 0.006242950 -0.005605343 0.003366721 -0.027348598 -0.023976828 0.002756549 0.001909947 0.002098056 0.003554706 0.005379550 -0.001153628 -0.003023187 0.009413706 0.004838377 -0.002229834 0.006336938 -0.002149641 -0.001197090 0.019074143 -0.006661297 -0.030193154 -0.004385519 0.008172127 0.000280318 0.008977524 0.001434412 0.000267847 -0.021551188 -0.040752013 -0.004124688 0.014927305 -0.000926925 -0.000867204 0.001651045 -0.000031400 -0.004782616 -0.003324354 -0.000294428 0.002217669 -0.001723486 0.005831112 0.007542116 -0.001980336 0.002321547 -0.001604965 -0.000829510 0.000537005 -0.006589081 0.003162244 -0.003208768 0.003809117 -0.005391955 -0.001068433 0.002467860 -0.003572007 0.002511018 0.002242147 -0.004777166 0.004146824 -0.000467221 0.000420075 -0.005289981 -0.000192718 0.005784900 0.002362888 0.000250226 0.048429913 0.012769964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.856586691928 -897.856616999178 -0.000030307250 -897.856616332055 0.000000667123 -897.856617315367 -0.000000983313 -897.856617375050 -0.000000059683 -897.856617391574 -0.000000016524 -897.856617393186 -0.000000001612 -897.856617393244 -0.000000000059 -897.856617393278 -0.000000000034 -897.856617393280 -0.000000000001 -897.856617393 10 8.937638291396e+02 -4.773991271841e+03 1.645570184933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214524024. IVT= 144656 IEndB= 144656 NGot= 2818572288 MDV= 2608230877 LenX= 2608230877 LenY= 2608189632 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= 20503 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 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 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13098 0.86133 1.02546 0.91760 1.39854 1.11919 1.39879 0.48562 0.35939 0.50930 1.13236 0.85931 0.94650 0.91712 1.07474 1.04759 1.29991 0.27342 0.24911 0.46106 1.13253 0.85914 0.97823 0.84877 1.18110 1.09829 1.09480 0.40135 0.35477 0.25494 1.13253 0.85917 0.97814 0.84090 1.08375 1.04520 1.24999 0.31981 0.30474 0.40383 1.15909 0.83114 0.81213 0.76223 1.05534 1.08063 0.99306 0.25212 0.28611 0.20336 1.15917 0.83107 0.83083 0.71661 1.06060 1.07093 0.99048 0.28182 0.28292 0.17920 1.17435 0.81379 0.72617 0.59383 0.87758 0.86430 0.82570 -0.01838 0.03413 -0.00203 1.17427 0.81413 0.72364 0.65337 0.92337 0.84238 0.90882 0.22583 0.03877 0.18800 1.17446 0.81401 0.74542 0.55735 0.68130 0.89803 0.96029 0.01760 0.01560 0.14036 1.17429 0.81394 0.74279 0.39246 0.87162 0.91220 0.83192 -0.15925 -0.22911 0.27019 1.17455 0.81401 0.78940 0.25389 0.79835 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0.110567 -0.492586 -0.004435 0.378956 0.167014 0.144879 -0.727191 0.155733 -0.533012 -0.334632 0.325295 -0.366100 0.233822 0.233745 0.279972 0.327719 0.221997 0.244006 0.217480 0.352556 0.272879 0.258670 0.260792 0.00000 -5.01883563e-02 -1.36044447e+00 -5.48531837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1276 -3.4579 -1.3942 3.7306 -106.0871 -109.7231 -106.3523 4.9602 -3.9867 6.3810 1.3004 -2.3356 1.0352 4.9602 -3.9867 6.3810 70.9782 -33.9187 -24.3960 -4.6232 -34.7520 34.5880 -2.4072 17.1103 13.7068 -23.8767 -2596.4846 -2291.0295 -494.5863 96.9261 -105.1303 25.1561 39.2120 41.1068 44.4918 -968.2537 -535.3328 -452.3241 87.0645 -30.3063 -16.3415 0 -897.8566174 4.857E-9 6.162E-5 0.9668072,-1.7364588,0.7696516,3.6877743,-2.9640062,4.7441052 C01 [X(C12H11F1N2O3)] -0.0501884 -1.3604445 -0.5485318 @ 0.000003596 -0.000012953 0.000002408 -0.000115563 -0.000076314 0.000085330 -0.000038905 -0.000044164 0.000156679 -0.000183052 0.000142025 -0.000086201 0.000006711 -0.000021691 0.000026749 -0.000134596 0.000071113 0.000047968 -0.000106049 0.000005572 -0.000046321 0.000007304 -0.000004784 -0.000043093 0.000126580 -0.000053956 -0.000038285 0.000063686 0.000113133 0.000014181 0.000140438 -0.000018365 -0.000091035 0.000077475 -0.000040017 -0.000033799 0.000068796 -0.000039165 -0.000039881 0.000249149 -0.000114207 0.000022887 -0.000037727 -0.000023659 -0.000012232 -0.000021786 0.000031534 -0.000007995 0.000002685 0.000048154 -0.000006946 0.000007457 -0.000019174 0.000002619 -0.000020503 0.000004597 -0.000001013 -0.000026185 -0.000014399 0.000010349 -0.000018217 0.000029525 0.000026406 -0.000010549 0.000023011 -0.000012296 -0.000008013 0.000011859 -0.000010674 -0.000004918 0.000003924 0.000021359 -0.000019374 0.000013462 0.000018876 -0.000013486 0.000005173 0.000025210 -0.000014735 -0.000000162 -0.000016147 0.000004260 -0.000020634 -0.000005467 0.000015521 0.000000564 -0.000009635 239.13840319999986 AuxInfo=1/0/N:13,18,16,15,8,9,17,10,12,11,14,7,1,6,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29FOO1O1NNCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s7;s3s6s7;s2s10;s9;s4s5s6;s10;s12;s1s15;s16s17;s8;s8;s9;s5;s13;s13;s13;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000115090 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11FN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.13840319999986 0 1 AuxInfo=1/0/N:13,18,16,15,8,9,17,10,12,11,14,7,1,6,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29FOO1O1NNCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s7;s3s6s7;s2s10;s9;s4s5s6;s10;s12;s1s15;s16s17;s8;s8;s9;s5;s13;s13;s13;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20487.inp" -scrdir="/scratch/" chk=000115090-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 000115090 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 19 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 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 (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| 0.000230 0.000081 0.008316 0.002344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.916478e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1336.8006477473 202 476 202 65 65 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 29 29 29 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 0 239.13840319999986 AuxInfo=1/0/N:13,18,16,15,8,9,17,10,12,11,14,7,1,6,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29FOO1O1NNCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s7;s3s6s7;s2s10;s9;s4s5s6;s10;s12;s1s15;s16s17;s8;s8;s9;s5;s13;s13;s13;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.599346 0.000000 6.021685 3.926407 0.000000 6.349079 6.594898 4.714218 0.000000 5.155402 4.287241 3.573212 2.383958 0.000000 5.876122 5.157252 2.369650 2.394477 2.238858 0.000000 4.976947 2.988848 2.529174 3.625429 1.475983 2.372812 0.000000 6.207250 2.476814 3.125875 4.630675 2.515324 3.467609 1.556544 0.000000 6.467621 1.496957 3.180963 5.996912 3.864823 4.429795 2.553479 1.537770 0.000000 3.713588 2.490741 3.164591 4.635699 2.505211 3.467707 1.533148 2.528354 2.874622 0.000000 5.525121 3.896283 1.252540 3.560250 2.349429 1.393465 1.571935 2.559652 3.190544 2.564365 0.000000 4.201406 1.400973 3.771722 5.994629 3.742920 4.686066 2.570006 2.826475 2.460361 1.423068 3.546791 0.000000 7.853180 2.410508 4.452977 7.143326 5.073728 5.705730 3.933121 2.562595 1.526094 4.321668 4.550866 3.706698 0.000000 5.711127 5.397655 3.572547 1.251094 1.388026 1.435194 2.410744 3.506030 4.798034 3.506222 2.365809 4.836188 6.014052 0.000000 2.417386 3.757154 3.938210 4.597430 2.937176 3.792763 2.559912 3.842524 4.285100 1.416762 3.273146 2.445872 5.733197 3.680284 0.000000 3.700715 2.386998 4.891661 7.057301 4.895282 5.842843 3.873280 4.228336 3.733642 2.465303 4.761084 1.417203 4.793535 5.964176 2.826505 0.000000 1.410928 4.188713 4.993934 5.909524 4.293051 5.136995 3.839438 4.933884 5.087530 2.430355 4.536213 2.790480 6.452988 5.059294 1.399031 2.414383 0.000000 2.424919 3.690971 5.427891 7.034451 5.131940 6.044592 4.385039 5.122535 4.902106 2.852004 5.180750 2.451125 6.093395 6.070648 2.461959 1.406072 1.407749 0.000000 6.320138 2.696343 4.192670 4.901097 2.710080 4.229573 2.182803 1.107479 2.169294 2.867393 3.501254 3.043080 2.806841 3.915019 4.079826 4.315231 5.070112 5.198346 0.000000 7.119164 3.436504 3.208698 4.489610 2.813398 3.357272 2.192235 1.104548 2.177040 3.479684 2.685016 3.889964 2.805566 3.470276 4.711068 5.302102 5.900587 6.178221 1.788822 0.000000 6.550240 2.105232 2.404302 6.071945 4.163055 4.152239 2.752732 2.177150 1.107234 3.095328 2.815129 2.812084 2.185963 4.842221 4.406030 4.011256 5.217597 5.091831 3.086287 2.558074 0.000000 5.208625 4.582853 4.541495 2.714308 1.018582 3.214404 2.209960 2.942820 4.330828 2.903892 3.342805 4.020166 5.409717 2.109123 3.201329 5.055199 4.417761 5.233275 2.734330 3.320141 4.829204 0.000000 8.016063 2.703810 5.268156 7.321178 5.186982 6.201802 4.243357 2.793047 2.180661 4.581983 5.151173 3.945374 1.104382 6.265649 5.953778 4.954480 6.630835 6.240663 2.583885 3.106162 3.106459 5.315961 0.000000 8.174931 2.602220 4.923874 8.085493 5.977207 6.487616 4.718909 3.509254 2.168682 4.855701 5.231320 3.984435 1.102954 6.913903 6.225720 4.837018 6.766222 6.208150 3.783611 3.831616 2.533581 6.339513 1.789484 0.000000 8.627205 3.388023 4.498809 7.144021 5.317901 5.688865 4.286545 2.868366 2.171612 4.979929 4.651645 4.586456 1.104452 6.074477 6.391782 5.767687 7.250324 7.018824 3.245358 2.667561 2.520677 5.729902 1.795965 1.789205 0.000000 6.501916 6.032411 2.732616 2.713028 3.211167 1.020539 3.365951 4.381821 5.243669 4.388261 2.144187 5.577847 6.471780 2.156227 4.599540 6.688863 5.883153 6.832642 5.193799 4.140550 4.820909 4.146306 7.045532 7.213406 6.349689 0.000000 2.635540 4.670343 4.098920 3.805351 2.666528 3.353289 2.780346 4.250434 4.959741 2.190502 3.254826 3.447721 6.425040 3.077583 1.094596 3.920721 2.162273 3.443406 4.511078 4.947190 5.025518 2.949855 6.649723 7.021020 6.960181 4.070044 0.000000 4.601174 2.564237 5.591586 8.062576 5.832931 6.772904 4.731978 4.809609 4.034905 3.443562 5.602525 2.163023 4.809710 6.942759 3.919653 1.093484 3.418751 2.181952 4.841876 5.864109 4.341939 5.968202 4.930998 4.630766 5.852231 7.611930 5.014008 0.000000 2.652093 4.572878 6.422558 8.022849 6.187033 7.082886 5.478192 6.183309 5.875448 3.945195 6.237308 3.451400 6.980092 7.104453 3.444369 2.186902 2.174248 1.093421 6.214369 7.249067 6.052494 6.236795 7.095872 6.988382 7.947869 7.836394 4.331338 2.543324 0.000000 C12H11FN2O3 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 0 239.13840319999986 AuxInfo=1/0/N:13,18,16,15,8,9,17,10,12,11,14,7,1,6,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:29FOO1O1NNCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s7;s3s6s7;s2s10;s9;s4s5s6;s10;s12;s1s15;s16s17;s8;s8;s9;s5;s13;s13;s13;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4818275 0.4081819 0.2568016 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= 8515 NPrTT= 44367 LenC2= 7782 LenP2D= 26272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.65D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -897.498605406364 -897.217341051280 0.281264355084 -897.731449570529 -0.514108519249 -897.840990681384 -0.109541110855 -897.852040836912 -0.011050155527 -897.856022587654 -0.003981750742 -897.856436847881 -0.000414260227 -897.856464964241 -0.000028116359 -897.856470126171 -0.000005161931 -897.856596049474 -0.000125923303 -897.856595230219 0.000000819255 -897.856596425680 -0.000001195461 -897.856596434778 -0.000000009099 -897.856596463220 -0.000000028442 -897.856596465135 -0.000000001914 -897.856596465270 -0.000000000136 -897.856596465288 -0.000000000018 -897.856596465295 -0.000000000006 -897.856596465 18 8.937639971693e+02 -4.773991530347e+03 1.645570288965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523548. IVT= 144180 IEndB= 144180 NGot= 2818572288 MDV= 2608231353 LenX= 2608231353 LenY= 2608190108 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388094. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 3.22D+02 9.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 1.44D+02 2.57D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 7.40D-01 8.46D-02. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 3.94D-04 1.71D-03. 72 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 9.79D-08 2.31D-05. 15 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 8.65D-12 3.67D-07. 3 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 2.73D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.969 -7.190 171.384 -2.685 5.246 99.079 299.966 -30.647 337.235 -10.806 26.226 184.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1533S 2017-08-29T05:23:23.000+02:00 -24.27616 -18.80195 -18.77911 -18.76573 -14.06929 -14.05535 -10.05996 -10.04291 -10.00158 -9.99474 -9.98257 -9.97528 -9.94474 -9.93535 -9.93109 -9.93045 -9.92588 -9.90390 -1.10400 -1.00715 -0.98270 -0.98045 -0.91921 -0.85312 -0.80336 -0.76355 -0.72544 -0.69951 -0.66681 -0.63900 -0.61752 -0.59906 -0.57853 -0.57232 -0.52739 -0.50858 -0.48735 -0.48346 -0.47838 -0.46151 -0.45039 -0.43067 -0.42030 -0.41277 -0.39969 -0.39694 -0.39415 -0.38626 -0.38352 -0.37606 -0.36530 -0.35994 -0.35885 -0.35446 -0.33986 -0.32893 -0.31635 -0.29610 -0.28000 -0.26795 -0.26422 -0.25186 -0.24218 -0.23268 -0.20472 -0.07862 -0.06635 -0.04189 -0.00830 0.03527 0.03934 0.04268 0.05785 0.06670 0.07488 0.08342 0.10154 0.10630 0.11201 0.11999 0.12671 0.13284 0.13915 0.14631 0.15549 0.16446 0.16911 0.17129 0.18375 0.18958 0.19759 0.20880 0.21099 0.21836 0.23066 0.23796 0.24796 0.25699 0.26077 0.26204 0.26829 0.28498 0.29474 0.30020 0.31585 0.31985 0.32411 0.33374 0.34171 0.34469 0.35510 0.35791 0.36340 0.37390 0.38777 0.39089 0.39624 0.40306 0.40635 0.41831 0.42946 0.43689 0.45321 0.46828 0.47482 0.48730 0.49469 0.50132 0.52001 0.52866 0.54796 0.55470 0.56682 0.60082 0.60364 0.63190 0.63792 0.65951 0.66165 0.68659 0.71326 0.72396 0.74460 0.77373 0.77812 0.79228 0.80621 0.82279 0.83079 0.86040 0.86853 0.87868 0.89255 0.89475 0.90228 0.91911 0.93849 0.95242 0.95929 0.97546 0.99351 0.99791 1.04694 1.06420 1.07231 1.09164 1.09315 1.11500 1.14221 1.15060 1.18263 1.18362 1.22539 1.24760 1.27839 1.31691 1.34481 1.42037 1.45560 1.51435 1.62511 1.69644 1.78809 1.94081 22.26600 22.37858 22.44300 22.48939 22.51773 22.55717 22.60460 22.62455 22.64305 22.66353 22.69042 22.76262 31.44076 31.50853 41.51379 41.52781 41.56340 52.98981 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 F O O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.206181 -0.261116 -0.203909 -0.218062 -0.435156 -0.403604 0.110699 -0.492618 -0.004277 0.379009 0.166980 0.144841 -0.727200 0.155595 -0.533102 -0.334521 0.325243 -0.366117 0.233798 0.233716 0.279914 0.327729 0.222009 0.244023 0.217477 0.352560 0.272870 0.258627 0.260773 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 F O O O N N C C C C C C C C C C C C -0.206181 -0.261116 -0.203909 -0.218062 -0.107427 -0.051044 0.110699 -0.025104 0.275637 0.379009 0.166980 0.144841 -0.043692 0.155595 -0.260232 -0.075894 0.325243 -0.105344 0.00000 1.85986218e-01 1.32973221e+00 -5.92667806e-01 1.70969010e+02 -7.18957125e+00 1.71384269e+02 -2.68492287e+00 5.24640258e+00 9.90789350e+01 -8.2568 -0.1881 0.0008 0.0009 0.0010 4.0039 51.7306 52.9167 82.0140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7214 52.9076 82.0128 112.6617 153.4757 155.5727 187.9307 206.1563 229.2641 254.3902 271.7916 300.1907 359.6488 364.2929 375.4129 392.3373 438.9827 457.9440 484.7232 503.4965 518.1016 548.7711 551.7207 601.0122 619.2852 651.1773 667.2643 698.9589 711.9147 723.8024 753.9501 759.6385 796.9133 822.7805 861.7320 878.1848 904.0394 922.4556 945.2791 964.4911 973.3619 1043.9285 1061.0430 1108.2368 1110.6352 1139.3695 1144.7535 1152.3250 1187.4599 1197.5625 1226.9247 1248.7650 1255.6360 1298.5162 1308.0832 1316.4967 1345.4412 1358.3110 1375.2172 1388.9468 1395.5729 1418.4625 1448.6028 1463.3894 1473.7840 1478.4328 1591.0612 1622.8563 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