Gaussian 09 GINC-KIMIK2064 CBGUSER 000177273 EM64L-G09RevD.01 14-Sep-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 257.13710319999984 0 1 AuxInfo=1/0/N:14,19,16,13,12,17,11,18,15,10,1,9,8,7,6,5,4,3,2/CRV:2.3,3.3,6.3,8.3,9.3,13.2,14.2,15.2/rA:31FOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3;s1s10s11;s2s11;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21378.inp" -scrdir="/scratch/" chk=000177273.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177273 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 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 16 17 19 12 10 13 11 27 14 28 10 15 16 16 17 15 19 18 19 18 30 31 12 20 12 13 21 22 14 23 24 25 17 26 18 29 1.3592 1.4381 1.4421 1.4244 0.9725 1.4168 0.9725 1.458 1.3694 1.3733 1.3167 1.3723 1.3415 1.351 1.3549 1.355 1.4056 1.011 1.0109 1.52 1.0967 1.5098 1.5268 1.0944 1.0937 1.5227 1.0959 1.0945 1.0939 1.3858 1.0815 1.3912 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 14 10 10 15 16 15 18 18 18 30 2 2 2 5 5 12 3 3 3 12 12 13 1 1 1 10 10 11 2 2 2 11 11 14 4 4 4 13 13 24 5 5 7 5 5 6 6 6 15 8 8 9 7 7 8 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 27 28 15 16 16 17 19 19 30 31 31 5 12 20 12 20 20 12 13 21 13 21 21 10 11 22 11 22 22 11 14 23 14 23 23 13 24 25 24 25 25 7 17 17 6 26 26 15 18 18 9 17 17 8 29 29 108.9987 107.4202 107.5404 127.0615 126.2445 106.694 104.854 110.4601 117.5083 120.3477 119.225 120.4272 110.3835 106.8514 106.2558 114.895 107.4653 110.6749 109.7732 110.2982 107.7466 103.4987 113.1903 112.3093 110.2542 108.4467 108.1679 102.4977 112.3955 114.9324 107.059 107.8353 106.8453 112.8486 112.0238 109.9196 108.6638 107.6926 108.3555 112.0237 111.173 108.8062 127.3875 105.3809 127.2316 112.3491 122.4313 125.2188 110.722 132.3991 116.8789 120.1955 119.0936 120.7109 128.8275 115.655 115.5175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 27 27 27 28 28 28 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 19 19 15 15 19 19 18 18 30 30 31 31 2 2 2 5 5 5 20 20 20 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 2 2 2 11 11 11 23 23 23 5 5 7 7 6 6 15 15 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 10 10 10 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 5 12 20 11 14 23 12 13 21 13 24 25 2 12 20 2 12 20 7 17 7 17 6 26 6 26 5 26 15 18 5 17 8 29 9 17 7 29 8 17 8 17 1 11 22 1 11 22 1 11 22 1 10 22 1 10 22 1 10 22 2 14 23 2 14 23 2 14 23 4 24 25 4 24 25 4 24 25 6 18 6 18 8 9 8 9 -142.1184 -16.543 101.6594 -4.4725 117.2227 -124.6543 63.2948 176.7131 -60.3759 -58.9899 62.5576 -179.9033 -145.9064 93.2048 -30.441 34.0793 -86.8095 149.5447 0.0383 -179.9654 -179.9496 0.0467 179.9642 0.2749 -0.0477 -179.737 0.0266 179.7057 0.0045 179.975 179.9926 -0.0029 0.0058 -179.9897 179.9286 -0.0226 0.0071 -179.9975 -179.9556 -0.0052 0.0002 179.9506 -84.5804 30.713 154.6542 38.2244 153.5178 -82.541 160.1472 -84.5594 39.3818 -157.9135 85.4884 -36.7464 84.3496 -32.2485 -154.4833 -37.4902 -154.0883 83.6769 -93.8069 147.7066 23.0082 23.5631 -94.9234 140.3782 145.9911 27.5046 -97.1938 61.4998 -57.3597 -179.3379 179.5325 60.673 -61.3052 -54.6287 -173.4881 64.5337 -0.0327 179.9917 179.9636 -0.012 -179.9443 0.1047 0.0248 -179.9262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49890 LenC2= 8503 LenP2D= 28104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.52D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00433 0.00626 0.00809 0.01094 0.01321 0.01493 0.01618 0.01619 0.02024 0.02110 0.02211 0.02236 0.02276 0.02336 0.02355 0.02391 0.03070 0.03716 0.04162 0.04762 0.04867 0.05136 0.05280 0.05502 0.05929 0.06057 0.06474 0.07461 0.07868 0.07970 0.08871 0.10313 0.11614 0.13040 0.13880 0.15641 0.15912 0.15999 0.16001 0.16013 0.16148 0.16549 0.16945 0.18488 0.21319 0.22118 0.23471 0.23652 0.24720 0.24986 0.25001 0.25129 0.25603 0.27060 0.28646 0.30215 0.30442 0.34052 0.34157 0.34223 0.34315 0.34366 0.34429 0.35350 0.35558 0.35837 0.36499 0.38134 0.40971 0.42289 0.44199 0.44946 0.45275 0.45799 0.45817 0.45896 0.46566 0.49960 0.50816 0.51713 0.52836 0.53052 0.53316 0.54531 0.56367 0.60631 RFO step: Lambda=-1.29885977D-06. 1 2 3 0.00212273 0.00000307 0.00000000 0.00000675 0.00000653 0.00000653 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.77231 2.79261 2.83353 2.77172 1.87199 2.75961 1.87576 2.73281 2.65504 2.66710 2.53649 2.66583 2.57248 2.58671 2.60184 2.58430 2.58552 1.92330 1.92347 2.91393 2.09574 2.91985 2.92509 2.09295 2.08279 2.89947 2.08647 2.09911 2.08596 2.67885 2.05101 2.69470 2.06699 1.89185 1.92273 1.87731 2.16738 2.25577 1.85848 1.82224 1.94553 2.06905 2.09292 2.07687 2.11334 1.91231 1.82306 1.92932 2.03223 1.86534 1.90158 1.92293 1.86594 1.95739 1.81549 1.92765 1.96848 1.91618 1.88197 1.86694 1.79985 1.98741 2.00865 1.86171 1.85922 1.88301 2.00176 1.91125 1.94095 1.93192 1.94397 1.84287 1.91391 1.92364 1.90643 2.23252 1.83505 2.21554 1.96895 2.12585 2.18837 1.94002 2.31503 2.02814 2.07464 2.07359 2.13495 2.23449 2.02821 2.02048 -2.66950 -0.48049 1.56241 0.12729 2.27291 -1.92477 1.35280 -2.96819 -0.80203 -0.91064 1.22355 -2.99222 -2.13478 2.08540 -0.04387 0.93865 -1.12436 3.02956 -0.05988 3.09432 3.13675 0.00777 -3.08806 0.04850 -0.00527 3.13129 0.00028 -3.13606 0.00490 -3.13911 -3.13441 -0.00804 0.00581 -3.13768 3.13987 -0.00037 -0.00199 3.14149 3.13584 -0.00715 0.00482 -3.13818 -1.36093 0.64111 2.82973 0.75020 2.75224 -1.34232 2.86031 -1.42083 0.76779 -2.81698 1.43964 -0.73517 1.47168 -0.55488 -2.72969 -0.64492 -2.67149 1.43689 -1.75967 2.46969 0.27367 0.27506 -1.77876 2.30840 2.36418 0.31035 -1.88567 0.99404 -1.15763 3.02623 3.04927 0.89760 -1.20173 -1.05340 3.07811 0.97879 -0.00805 3.13552 -3.13720 0.00638 -3.14064 0.00236 -0.00156 3.14144 0.00018 0.00016 0.00019 0.00006 0.00013 0.00024 0.00009 0.00012 0.00019 0.00009 0.00012 0.00024 0.00016 0.00007 0.00023 0.00002 -0.00009 0.00002 0.00002 0.00021 -0.00005 0.00018 0.00000 0.00001 0.00004 0.00005 0.00001 0.00003 0.00002 -0.00004 0.00000 0.00011 0.00003 0.00005 0.00007 -0.00003 -0.00022 0.00022 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00005 -0.00007 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00005 0.00004 -0.00006 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00005 0.00000 0.00002 0.00001 -0.00006 0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00004 -0.00005 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00005 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00005 0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00004 0.00003 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00005 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00004 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00008 0.00026 0.00018 0.00003 0.00030 0.00030 0.00014 0.00003 0.00013 0.00013 0.00029 0.00027 0.00024 0.00007 0.00024 0.00007 -0.00028 0.00004 0.00005 0.00068 -0.00013 0.00066 0.00000 0.00010 0.00009 -0.00005 0.00000 -0.00003 0.00008 0.00015 0.00005 0.00039 0.00005 0.00029 0.00016 -0.00002 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0.00060 0.00034 0.00066 0.00028 0.00001 0.00033 0.00154 0.00095 0.00080 0.00174 0.00115 0.00100 0.00152 0.00094 0.00078 -0.00002 -0.00023 0.00005 -0.00016 0.00006 0.00003 0.00033 0.00029 0.00004 0.00032 0.00015 0.00000 0.00004 0.00028 0.00003 0.00031 0.00027 0.00009 -0.00001 0.00028 0.00012 0.00005 0.00024 -0.00001 -0.00001 0.00000 0.00000 0.00032 -0.00012 0.00022 -0.00005 -0.00002 0.00007 0.00024 0.00004 0.00010 -0.00004 -0.00025 -0.00004 -0.00004 0.00003 0.00028 0.00025 -0.00025 -0.00064 0.00057 -0.00005 0.00007 -0.00007 0.00000 0.00023 -0.00009 -0.00014 0.00040 -0.00021 -0.00032 0.00046 -0.00043 0.00009 -0.00008 0.00026 0.00010 0.00031 -0.00050 -0.00006 0.00040 0.00001 0.00007 0.00019 -0.00013 -0.00050 -0.00013 -0.00007 -0.00001 0.00007 -0.00030 0.00042 -0.00002 -0.00037 -0.00026 0.00025 0.00032 0.00007 -0.00016 0.00008 0.00007 -0.00005 0.00000 0.00005 -0.00006 -0.00004 0.00010 -0.00008 -0.00010 0.00018 0.00001 -0.00002 0.00001 -0.00076 -0.00012 -0.00029 0.00071 0.00068 0.00113 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-0.00110 -0.00124 -0.00128 0.00243 0.00215 0.00155 0.00248 0.00220 0.00160 0.00225 0.00198 0.00137 -0.00097 -0.00083 -0.00018 -0.00003 0.00053 -0.00043 0.00034 -0.00062 2.77227 2.79319 2.83387 2.77176 1.87233 2.76019 1.87594 2.73315 2.65543 2.66732 2.53677 2.66638 2.57283 2.58683 2.60231 2.58436 2.58522 1.92335 1.92353 2.91491 2.09550 2.92072 2.92504 2.09303 2.08294 2.89965 2.08650 2.09917 2.08600 2.67875 2.05102 2.69505 2.06707 1.89245 1.92315 1.87705 2.16635 2.25674 1.85842 1.82214 1.94535 2.06912 2.09322 2.07680 2.11312 1.91213 1.82295 1.92966 2.03196 1.86540 1.90178 1.92288 1.86566 1.95809 1.81587 1.92676 1.96862 1.91661 1.88242 1.86732 1.80008 1.98696 2.00768 1.86166 1.85933 1.88301 2.00181 1.91094 1.94115 1.93195 1.94414 1.84201 1.91397 1.92388 1.90676 2.23226 1.83512 2.21572 1.96900 2.12547 2.18870 1.94005 2.31495 2.02819 2.07447 2.07337 2.13535 2.23460 2.02828 2.02031 -2.66779 -0.47927 1.56396 0.12681 2.27253 -1.92487 1.35087 -2.96986 -0.80328 -0.91376 1.22066 -2.99514 -2.13589 2.08475 -0.04464 0.93501 -1.12754 3.02626 -0.06207 3.09294 3.13655 0.00837 -3.08589 0.05050 -0.00531 3.13108 -0.00026 -3.13643 0.00584 -3.13835 -3.13314 -0.00775 0.00481 -3.13562 3.13986 -0.00131 -0.00062 3.13982 3.13557 -0.00646 0.00443 -3.13760 -1.36333 0.63953 2.82683 0.74733 2.75019 -1.34570 2.85748 -1.42285 0.76445 -2.81532 1.44050 -0.73332 1.47349 -0.55387 -2.72769 -0.64303 -2.67039 1.43898 -1.76000 2.46922 0.27315 0.27473 -1.77923 2.30788 2.36308 0.30912 -1.88696 0.99647 -1.15548 3.02777 3.05175 0.89980 -1.20013 -1.05115 3.08009 0.98016 -0.00903 3.13470 -3.13737 0.00635 -3.14011 0.00192 -0.00122 3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000062 0.009057 0.002123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.804612e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 16 17 19 12 10 13 11 27 14 28 10 15 16 16 17 15 19 18 19 18 30 31 12 20 12 13 21 22 14 23 24 25 17 26 18 29 1.467 1.4778 1.4994 1.4667 0.9906 1.4603 0.9926 1.4461 1.405 1.4114 1.3423 1.4107 1.3613 1.3688 1.3768 1.3676 1.3682 1.0178 1.0179 1.542 1.109 1.5451 1.5479 1.1075 1.1022 1.5343 1.1041 1.1108 1.1038 1.4176 1.0853 1.426 1.0938 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 11 14 10 10 15 16 15 18 18 18 30 2 2 2 5 5 12 3 3 3 12 12 13 1 1 1 10 10 11 2 2 2 11 11 14 4 4 4 13 13 24 5 5 7 5 5 6 6 6 15 8 8 9 7 7 8 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 27 28 15 16 16 17 19 19 30 31 31 5 12 20 12 20 20 12 13 21 13 21 21 10 11 22 11 22 22 11 14 23 14 23 23 13 24 25 24 25 25 7 17 17 6 26 26 15 18 18 9 17 17 8 29 29 108.3949 110.1645 107.5618 124.1819 129.2464 106.4828 104.4069 111.4707 118.5478 119.9157 118.9958 121.0856 109.5672 104.4537 110.5416 116.4382 106.8761 108.9527 110.1755 106.9107 112.1504 104.0202 110.446 112.7859 109.7888 107.8289 106.9678 103.1235 113.8704 115.0874 106.6679 106.5256 107.8883 114.6923 109.5067 111.208 110.6906 111.3814 105.5886 109.6588 110.2162 109.2302 127.9142 105.1406 126.9409 112.8128 121.8022 125.3843 111.1547 132.6413 116.2039 118.8682 118.8082 122.3236 128.0271 116.2077 115.7651 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 13 13 13 10 10 10 27 27 27 28 28 28 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 19 19 15 15 19 19 18 18 30 30 31 31 2 2 2 5 5 5 20 20 20 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 2 2 2 11 11 11 23 23 23 5 5 7 7 6 6 15 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 10 10 10 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 5 12 20 11 14 23 12 13 21 13 24 25 2 12 20 2 12 20 7 17 7 17 6 26 6 26 5 26 15 18 5 17 8 29 9 17 7 29 8 17 8 17 1 11 22 1 11 22 1 11 22 1 10 22 1 10 22 1 10 22 2 14 23 2 14 23 2 14 23 4 24 25 4 24 25 4 24 25 6 18 6 18 8 9 8 -152.9512 -27.5301 89.5195 7.2933 130.2284 -110.2814 77.5098 -170.065 -45.9531 -52.1759 70.1045 -171.4418 -122.3138 119.4848 -2.5133 53.7806 -64.4209 173.581 -3.4309 177.2915 179.7225 0.445 -176.9331 2.7787 -0.3019 179.4099 0.0162 -179.6833 0.2807 -179.8578 -179.5884 -0.4609 0.3328 -179.7757 179.9011 -0.0213 -0.114 179.9942 179.6706 -0.4098 0.276 -179.8043 -77.9754 36.7331 162.1318 42.9834 157.6918 -76.9094 163.8837 -81.4078 43.9909 -161.4008 82.4855 -42.122 84.3213 -31.7924 -156.3999 -36.9512 -153.0649 82.3276 -100.8216 141.503 15.6799 15.7598 -101.9156 132.2613 135.4573 17.7819 -108.0412 56.9543 -66.3273 173.3901 174.7104 51.4289 -68.8538 -60.3555 176.3629 56.0803 -0.4614 179.6522 -179.7482 0.3653 -179.9454 0.1349 -0.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.13710319999984 AuxInfo=1/0/N:14,19,16,13,12,17,11,18,15,10,1,9,8,7,6,5,4,3,2/CRV:2.3,3.3,6.3,8.3,9.3,13.2,14.2,15.2/rA:31FOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3;s1s10s11;s2s11;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997404 0.000000 3.539281 3.146885 0.000000 4.355382 2.788094 4.756839 0.000000 2.739998 2.377892 4.438306 4.684021 0.000000 4.105477 4.131766 6.589257 5.614782 2.234888 0.000000 4.365798 4.325354 5.323767 6.966910 2.430197 3.567807 0.000000 6.067114 6.275960 7.706112 8.629027 4.024473 3.698790 2.440582 0.000000 6.576872 6.855462 8.929976 8.628153 4.619669 3.040634 4.237297 2.393137 0.000000 2.363927 1.438099 3.011808 4.077339 1.457967 3.635239 3.064187 5.165247 6.047384 0.000000 2.329258 2.388012 1.424365 3.762692 3.669501 5.627420 5.098821 7.307348 8.196664 2.362856 0.000000 1.359172 2.376107 2.400685 4.384248 2.510348 4.465681 3.811947 5.912605 6.830317 1.520001 1.509788 0.000000 2.960107 1.442128 2.422536 2.388869 3.535954 5.290724 5.398752 7.477538 8.093144 2.344819 1.526775 2.384667 0.000000 3.185839 2.396528 3.707566 1.416834 4.185660 5.429061 6.379580 8.201393 8.416671 3.376639 2.540658 3.252824 1.522663 0.000000 3.696784 3.633528 5.308550 6.034801 1.369370 2.269265 1.341543 2.677029 3.668662 2.531266 4.751462 3.436286 4.809362 5.546940 0.000000 3.102682 2.871923 5.413625 4.411798 1.373285 1.316694 3.509858 4.436873 4.278034 2.525691 4.396892 3.379992 3.980125 4.147110 2.200340 0.000000 4.385046 4.475817 6.531302 6.479823 2.191413 1.372326 2.443332 2.367319 2.430711 3.617938 5.797003 4.478511 5.695869 6.150943 1.385806 2.131525 0.000000 5.586840 5.795450 7.660059 7.860937 3.494934 2.528504 2.831729 1.354904 1.405584 4.852088 7.035566 5.655610 7.028927 7.536211 2.366241 3.507379 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4.107215 6.170108 7.126670 2.228892 2.246391 1.102163 3.420367 4.459434 3.811330 3.870131 4.845524 5.975236 5.336692 2.471610 2.748365 0.000000 4.113181 2.117647 2.393913 2.745155 4.359028 6.361792 5.664355 7.917235 8.881243 3.066682 2.180914 3.267579 1.104111 2.190642 5.395360 5.132952 6.488094 7.715692 6.988064 3.229509 2.878447 4.108590 0.000000 2.733190 2.720877 4.152785 2.132885 4.226650 5.420076 6.507986 8.298587 8.472449 3.548859 2.786368 3.210258 2.175957 1.110800 5.620410 4.130714 6.189458 7.608435 7.773525 4.485226 2.665127 4.242231 3.102771 0.000000 4.068756 3.403519 3.861272 2.053626 5.466023 6.990487 7.434081 9.475909 9.936770 4.432427 2.926716 4.057720 2.177884 1.103843 6.789444 5.679411 7.577734 8.960189 8.763206 5.081208 2.687851 5.008758 2.510509 1.805560 0.000000 2.570898 3.034175 5.511379 4.356757 2.187337 2.160273 4.579590 5.604743 5.275005 2.905386 4.286950 3.303067 3.991304 4.018701 3.290129 1.085346 3.233925 4.621968 5.516178 3.928178 4.681521 4.029236 4.967325 3.347786 5.035313 0.000000 3.957841 4.110924 0.990615 5.679453 5.022828 7.202089 5.778320 8.159797 9.444924 3.693130 2.033309 2.804568 3.297210 4.463508 5.834608 6.041950 7.086792 8.187116 7.064161 3.512442 2.354738 2.664461 3.353015 4.764827 4.505235 6.050582 0.000000 4.385878 2.347175 4.967398 0.992611 4.246835 5.311002 6.171988 7.808017 8.037835 3.761769 4.007792 4.368566 2.566864 1.998142 5.379628 4.240570 5.908425 7.191165 7.317737 4.460100 4.442999 5.457871 2.923840 2.446545 2.871423 3.764827 5.861903 0.000000 6.999824 6.142349 7.053415 8.833360 4.546810 5.198348 2.095836 2.089744 4.451948 5.117074 7.204164 6.156973 7.302321 8.542777 3.252312 5.490094 3.811380 3.327273 1.093803 4.450637 8.194519 5.912343 7.492303 8.594515 9.446461 6.540736 7.375618 8.095419 0.000000 6.866538 6.884800 9.233704 8.734598 4.791872 2.829049 4.848919 3.288386 1.017768 6.232821 8.472148 7.125250 8.273691 8.709690 4.051409 4.164275 2.657943 2.072865 4.427214 6.569496 9.131856 7.286678 8.979905 8.230644 9.789831 4.935133 9.678618 7.860815 5.351918 0.000000 7.943280 7.735219 9.815446 9.860611 5.587885 4.129725 4.794141 2.545951 1.017857 6.944071 9.286779 7.931634 9.155701 9.817232 4.477664 5.357043 3.357963 2.063525 3.906009 7.008099 10.057696 7.940185 9.733695 9.461409 10.893333 6.287744 10.221695 8.962677 4.561105 1.772467 0.000000 0.7829813 0.2040508 0.1867771 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= 207 207 207 207 208 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49890 LenC2= 8418 LenP2D= 27660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.63D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -986.071001278187 -986.063850953064 0.007150325123 -986.275508431454 -0.211657478390 -986.277778620336 -0.002270188883 -986.306141152165 -0.028362531829 -986.308467899473 -0.002326747308 -986.308663450120 -0.000195550647 -986.308681669564 -0.000018219444 -986.308684074400 -0.000002404836 -986.308741381671 -0.000057307271 -986.308741608629 -0.000000226958 -986.308741631823 -0.000000023194 -986.308741790640 -0.000000158818 -986.308741796046 -0.000000005406 -986.308741796269 -0.000000000223 -986.308741796339 -0.000000000070 -986.308741796362 -0.000000000023 -986.308741796 17 9.835678150349e+02 -5.341724502999e+03 1.856013526602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.89016928e-01 -6.25865485e-01 -1.00097893e+00 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 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011287910 0.046150642 -0.055441286 -0.015155782 0.018587802 0.011856958 0.005738494 -0.010633903 0.027268646 0.021350603 0.022085645 0.013710489 0.033903906 -0.007798374 0.003813469 -0.014034110 0.035334053 -0.007964921 0.004256892 -0.014569506 0.002725176 -0.012490268 -0.002833813 -0.000206357 0.017151901 -0.025306157 0.006432316 -0.023181027 -0.011061917 0.017416033 0.014930920 0.001779120 -0.002357157 -0.001690633 -0.031142703 0.026272947 0.022066669 -0.004874148 -0.009727390 -0.000446943 -0.006529305 -0.007946768 0.009182996 -0.019159774 0.005867336 0.021268015 0.019609251 -0.005647367 -0.005957764 0.007891727 -0.002173900 -0.041211870 0.032905077 -0.009508598 -0.007854456 -0.017111077 0.003588441 -0.005381038 -0.009179810 -0.001423756 0.000325775 0.008372935 -0.011038926 -0.002009616 -0.008003685 0.000684542 0.005819115 -0.002696516 0.001435428 -0.006320382 -0.006020439 -0.012580241 0.006487866 0.000093258 0.000069045 0.002218921 0.001483684 0.000318452 0.000152240 -0.016838181 -0.006372601 -0.013655652 0.003688018 0.010041667 -0.003112532 -0.006087374 0.001263264 0.004465168 0.004592376 -0.000703598 -0.005529499 -0.002726903 0.000328658 0.055441286 0.015345675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -986.337035032320 -986.337653488393 -0.000618456073 -986.337645651648 0.000007836744 -986.337659685185 -0.000014033537 -986.337540259331 0.000119425854 -986.337538392034 0.000001867298 -986.337541065563 -0.000002673529 -986.337541086556 -0.000000020993 -986.337541104773 -0.000000018217 -986.337541105333 -0.000000000560 -986.337541105385 -0.000000000051 -986.337541105379 0.000000000006 -986.337541105 12 9.820921318824e+02 -5.271161852799e+03 1.822018098767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.283814 -18.803418 -18.795747 -18.761406 -14.079076 -14.029110 -14.012563 -14.008745 -14.001161 -10.023403 -10.016410 -10.000346 -9.999267 -9.983154 -9.977368 -9.975196 -9.966366 -9.957228 -9.943283 -1.104259 -0.989136 -0.970895 -0.955675 -0.929456 -0.908228 -0.867899 -0.836738 -0.798118 -0.746337 -0.722569 -0.706722 -0.644442 -0.615854 -0.601717 -0.599970 -0.564120 -0.548651 -0.527925 -0.515836 -0.506100 -0.490153 -0.473258 -0.468342 -0.459324 -0.454000 -0.441685 -0.423485 -0.416258 -0.412436 -0.406586 -0.400648 -0.386985 -0.382527 -0.365696 -0.359904 -0.348530 -0.339042 -0.325292 -0.321136 -0.305324 -0.283904 -0.270050 -0.267399 -0.259499 -0.250441 -0.240923 -0.236057 -0.221013 -0.208446 -0.203707 -0.067319 -0.044549 -0.029840 -0.019516 0.013388 0.032160 0.053331 0.058723 0.066202 0.087176 0.093437 0.096040 0.098582 0.105873 0.109233 0.111921 0.117104 0.128994 0.138188 0.142327 0.147087 0.152584 0.168095 0.172434 0.179176 0.186243 0.193870 0.208886 0.215569 0.223915 0.234506 0.237974 0.244769 0.252782 0.268031 0.275712 0.279408 0.285243 0.294627 0.298653 0.312424 0.318573 0.326994 0.332463 0.335380 0.340169 0.347124 0.356532 0.360084 0.367485 0.376997 0.388174 0.393938 0.395478 0.410127 0.414420 0.428102 0.435499 0.447040 0.464957 0.478765 0.486981 0.498352 0.504726 0.512337 0.528971 0.537497 0.567111 0.574763 0.594025 0.604546 0.610722 0.631339 0.643659 0.653994 0.660318 0.671497 0.684701 0.706448 0.722961 0.736496 0.756674 0.777780 0.779955 0.821783 0.824685 0.825593 0.842330 0.856710 0.859162 0.874489 0.910028 0.930830 0.931471 0.943174 0.952936 0.962016 0.986005 0.994268 1.022759 1.028737 1.041153 1.055369 1.085099 1.094478 1.096098 1.108509 1.128520 1.144482 1.156059 1.174072 1.185827 1.221389 1.235824 1.293431 1.314242 1.331138 1.404097 1.464686 1.476589 1.544234 1.647717 1.704082 1.807619 1.945340 22.328121 22.391237 22.457241 22.479517 22.493335 22.520364 22.567540 22.582424 22.607547 22.702045 31.445061 31.465562 31.514111 31.539458 31.558629 41.474249 41.489958 41.545623 52.962362 37.168584 29.118046 29.117035 29.118839 22.043992 22.045858 22.047170 22.046289 22.046342 15.958953 15.958025 15.956613 15.958503 15.952726 15.955343 15.957541 15.956591 15.958696 15.951124 3.623880 2.225588 2.327080 2.152579 2.545157 1.869551 1.956808 2.069453 2.133522 1.961285 1.803340 1.825557 1.765212 1.733510 1.798727 1.716639 1.567744 1.629444 1.545565 1.533151 1.584895 1.534796 1.988860 1.527962 1.814152 1.643699 1.429839 1.620366 1.723790 1.542924 1.588350 1.680704 1.530538 1.554041 1.559501 1.487050 2.529101 2.614131 1.399283 2.464214 2.318210 2.181371 1.985409 2.024541 2.063323 1.695679 2.037186 1.968041 2.256820 1.925206 1.672026 1.789057 1.923344 2.325874 1.988857 1.717402 1.973292 1.809093 1.568505 1.981893 1.703343 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13100 0.86135 1.02212 0.93030 1.41292 1.22925 1.26629 0.50619 0.41643 0.43923 1.13243 0.85928 0.94690 0.92860 0.94699 1.19477 1.25582 0.19184 0.40966 0.42468 1.13237 0.85942 0.94716 0.92307 1.34491 0.95985 1.12781 0.53280 0.21727 0.39358 1.13236 0.85949 0.94804 0.90422 1.08776 1.20113 1.14772 0.31418 0.44724 0.39297 1.15918 0.83099 0.82966 0.69724 0.97277 1.01567 1.11022 0.07808 0.13133 0.35063 1.15984 0.83025 0.88862 0.78127 0.93796 1.05128 0.91035 -0.01770 0.26640 0.27843 1.15974 0.83035 0.88546 0.73651 1.01678 1.00451 0.91226 0.07694 0.17508 0.25293 1.15972 0.83040 0.88401 0.72831 1.12615 0.90852 0.90421 0.26945 0.00141 0.24980 1.15905 0.83135 0.82095 0.73927 0.98059 1.02406 1.15135 0.19756 0.24964 0.45563 1.17441 0.81408 0.75039 0.57336 0.79016 0.88166 0.87642 -0.03507 0.12882 0.09871 1.17444 0.81406 0.74459 0.58568 0.90287 0.75271 0.89992 0.14396 0.01262 0.16496 1.17459 0.81389 0.76794 0.54680 0.91679 0.77996 0.79761 0.04635 0.15686 0.08542 1.17447 0.81395 0.75021 0.55162 0.72203 0.90420 0.92058 0.00486 0.06621 0.16107 1.17439 0.81421 0.74355 0.61233 0.95454 0.80830 0.83131 0.20124 0.09415 0.10784 1.17428 0.81406 0.76929 0.25288 0.84463 0.90503 0.84596 -0.00587 0.07940 0.16520 1.17444 0.81416 0.78384 0.43304 0.92787 0.81616 0.81386 0.10283 0.13387 0.18371 1.17419 0.81402 0.75273 0.37494 0.91885 0.85752 0.86965 -0.03287 0.15142 0.21741 1.17442 0.81408 0.77844 0.24774 0.90203 0.85179 0.79438 0.13388 -0.00570 0.14094 1.17447 0.81423 0.78253 0.47201 0.84589 0.91190 0.79558 0.19731 0.16764 0.20003 0.50543 0.20810 0.51192 0.23134 0.51233 0.22959 0.50961 0.20875 0.51186 0.27982 0.51397 0.26901 0.50984 0.20468 0.48604 0.16167 0.48138 0.15893 0.51545 0.23958 0.48663 0.16815 0.48655 0.17941 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 F O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.215091 -0.290961 -0.438242 -0.435095 -0.175771 -0.086703 -0.050561 -0.061986 -0.609453 -0.052953 -0.195814 -0.086199 -0.069186 -0.341867 0.155154 -0.183783 -0.097859 0.168010 -0.361585 0.286469 0.256731 0.258083 0.281633 0.208321 0.217021 0.285479 0.352292 0.359681 0.244969 0.345221 0.334047 0.00000 3.05948421e-01 -8.08673276e-01 -1.32405826e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7776 -2.0554 -3.3654 4.0194 -99.0803 -108.2755 -115.6033 -21.0827 -9.2658 4.6389 8.5727 -0.6224 -7.9503 -21.0827 -9.2658 4.6389 -80.8964 -40.7281 10.8861 -16.3820 -2.2257 -67.5999 -3.5035 -14.5521 -21.4204 7.9947 -5158.5991 -1106.7083 -591.4815 -561.3636 -63.4271 -113.7331 60.8367 46.8635 42.1751 -1124.7594 -1109.0952 -272.8275 -30.7586 -82.5234 -18.2454 0 -986.3375411 5.146E-9 1.151E-4 6.3736057,-0.4627709,-5.9108348,-15.6745052,-6.8888767,3.4489057 C01 [X(C10H12F1N5O3)] 0.3059484 -0.8086733 -1.3240583 @ 0.000000728 0.000108142 -0.000138254 -0.000032165 0.000095403 0.000044446 -0.000022430 0.000066316 0.000103579 0.000126098 0.000125182 0.000204295 0.000222396 0.000158358 -0.000253264 -0.000005047 0.000254908 -0.000014032 0.000073125 -0.000142108 0.000066853 -0.000058810 -0.000161212 0.000137131 0.000104334 -0.000088628 0.000050834 -0.000254736 -0.000269096 0.000318002 0.000196375 -0.000048153 0.000144127 -0.000026881 -0.000010015 -0.000155849 0.000224218 -0.000012314 0.000001146 -0.000017458 -0.000165176 -0.000209954 -0.000173852 0.000116905 0.000063249 -0.000004900 0.000056367 -0.000073382 0.000044333 -0.000261434 0.000101859 -0.000134873 0.000268236 -0.000222206 -0.000046401 -0.000029347 -0.000085322 -0.000026648 0.000047084 -0.000036145 -0.000054366 0.000059455 -0.000051370 0.000021576 -0.000074220 0.000032232 -0.000023400 -0.000050886 0.000006188 -0.000027976 0.000015824 -0.000014234 0.000026967 0.000035843 0.000037089 0.000024763 -0.000027679 0.000000951 0.000005337 -0.000123955 -0.000062223 -0.000092939 0.000024535 -0.000012794 -0.000019447 -0.000001386 0.000038007 -0.000028302 0.000025657 -0.000016025 -0.000019620 0.000007396 -0.000004935 257.13710319999984 AuxInfo=1/0/N:14,19,16,13,12,17,11,18,15,10,1,9,8,7,6,5,4,3,2/CRV:2.3,3.3,6.3,8.3,9.3,13.2,14.2,15.2/rA:31FOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3;s1s10s11;s2s11;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000177273 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12FN5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.13710319999984 0 1 AuxInfo=1/0/N:14,19,16,13,12,17,11,18,15,10,1,9,8,7,6,5,4,3,2/CRV:2.3,3.3,6.3,8.3,9.3,13.2,14.2,15.2/rA:31FOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3;s1s10s11;s2s11;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4000.inp" -scrdir="/scratch/" chk=000177273-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177273 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 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000351 0.000124 0.041340 0.014674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.767183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1480.7140988464 214 504 214 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.13710319999984 AuxInfo=1/0/N:14,19,16,13,12,17,11,18,15,10,1,9,8,7,6,5,4,3,2/CRV:2.3,3.3,6.3,8.3,9.3,13.2,14.2,15.2/rA:31FOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3;s1s10s11;s2s11;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.987701 0.000000 3.706924 3.251416 0.000000 4.515199 2.815229 4.823371 0.000000 2.857087 2.388859 4.477880 4.907168 0.000000 4.164643 4.254880 6.702689 6.099035 2.294040 0.000000 4.975142 4.139867 5.358210 6.874619 2.485481 3.648497 0.000000 6.689922 6.141775 7.771481 8.644862 4.099340 3.782666 2.459726 0.000000 6.995387 6.843629 9.017403 8.921623 4.688750 3.115416 4.239220 2.363595 0.000000 2.462042 1.477785 3.061871 4.216840 1.446142 3.695419 3.057153 5.185523 6.083863 0.000000 2.434677 2.444525 1.466732 3.865712 3.739137 5.774709 5.267892 7.520459 8.404556 2.418062 0.000000 1.467042 2.387277 2.470214 4.526408 2.540612 4.508270 4.171971 6.260167 7.052079 1.541983 1.545118 0.000000 3.066637 1.499441 2.422409 2.463744 3.642146 5.553467 5.329670 7.492916 8.254757 2.414675 1.547891 2.437660 0.000000 3.395891 2.431316 3.716926 1.460324 4.460036 5.925662 6.507962 8.458911 8.859734 3.544713 2.595073 3.409316 1.534331 0.000000 4.114946 3.532034 5.353267 6.123352 1.404984 2.333026 1.361296 2.716189 3.693712 2.519591 4.891041 3.657224 4.844255 5.786945 0.000000 2.956457 3.060463 5.509319 4.941880 1.411369 1.342254 3.587711 4.523499 4.361287 2.581829 4.488413 3.309396 4.262806 4.629738 2.256364 0.000000 4.719115 4.459045 6.614849 6.726516 2.241418 1.410695 2.486406 2.412723 2.447809 3.642853 5.964521 4.654413 5.832912 6.521048 1.417589 2.175764 0.000000 6.071733 5.748718 7.756573 8.048083 3.574208 2.597849 2.871772 1.376832 1.368196 4.893905 7.249443 5.925444 7.145007 7.902938 2.414159 3.586819 1.425973 0.000000 6.177098 5.425145 6.689301 8.085659 3.619997 4.105439 1.368829 1.367552 3.605345 4.396919 6.630174 5.482596 6.673812 7.808922 2.256304 4.449832 2.717948 2.359131 0.000000 3.397383 2.136331 2.907743 4.908040 2.062141 4.325665 2.558120 4.940603 6.251024 1.109019 2.822923 2.172203 2.924755 4.292759 2.559903 3.421590 3.912804 4.951032 3.920345 0.000000 2.526062 3.315118 2.145444 4.105413 4.545743 6.382616 6.242942 8.417996 9.146094 3.364359 1.107542 2.193086 2.224975 2.669813 5.770552 5.074234 6.733117 8.057517 7.589667 3.882781 0.000000 2.076227 3.371026 2.682358 5.615399 3.004681 4.893319 4.107215 6.170107 7.126669 2.228892 2.246391 1.102163 3.420367 4.459434 3.811330 3.870131 4.845524 5.975235 5.336692 2.471609 2.748365 0.000000 4.113181 2.117646 2.393913 2.745154 4.359029 6.361792 5.664356 7.917235 8.881242 3.066682 2.180914 3.267579 1.104111 2.190641 5.395360 5.132952 6.488094 7.715692 6.988064 3.229510 2.878447 4.108591 0.000000 2.733191 2.720877 4.152784 2.132885 4.226650 5.420076 6.507986 8.298587 8.472449 3.548859 2.786368 3.210258 2.175956 1.110800 5.620409 4.130714 6.189458 7.608435 7.773525 4.485226 2.665127 4.242231 3.102771 0.000000 4.068756 3.403519 3.861272 2.053626 5.466023 6.990487 7.434081 9.475909 9.936769 4.432427 2.926716 4.057720 2.177883 1.103844 6.789444 5.679412 7.577734 8.960189 8.763206 5.081208 2.687851 5.008758 2.510509 1.805560 0.000000 2.570899 3.034175 5.511379 4.356758 2.187337 2.160272 4.579590 5.604742 5.275004 2.905386 4.286951 3.303067 3.991305 4.018701 3.290129 1.085346 3.233924 4.621967 5.516178 3.928178 4.681522 4.029236 4.967326 3.347786 5.035313 0.000000 3.957841 4.110923 0.990615 5.679452 5.022828 7.202088 5.778320 8.159796 9.444923 3.693129 2.033309 2.804569 3.297210 4.463508 5.834607 6.041950 7.086792 8.187116 7.064161 3.512442 2.354737 2.664461 3.353015 4.764826 4.505234 6.050583 0.000000 4.385879 2.347175 4.967397 0.992611 4.246836 5.311002 6.171989 7.808017 8.037834 3.761769 4.007792 4.368566 2.566863 1.998141 5.379629 4.240570 5.908425 7.191166 7.317738 4.460100 4.443000 5.457871 2.923840 2.446545 2.871423 3.764828 5.861903 0.000000 6.999824 6.142349 7.053415 8.833360 4.546810 5.198348 2.095835 2.089743 4.451948 5.117074 7.204164 6.156973 7.302321 8.542777 3.252311 5.490094 3.811379 3.327272 1.093802 4.450637 8.194519 5.912343 7.492303 8.594514 9.446461 6.540735 7.375618 8.095419 0.000000 6.866537 6.884800 9.233704 8.734598 4.791872 2.829049 4.848919 3.288385 1.017768 6.232821 8.472148 7.125250 8.273691 8.709690 4.051409 4.164275 2.657942 2.072865 4.427213 6.569496 9.131856 7.286677 8.979905 8.230644 9.789831 4.935132 9.678618 7.860815 5.351917 0.000000 7.943280 7.735220 9.815446 9.860611 5.587885 4.129726 4.794142 2.545952 1.017858 6.944071 9.286780 7.931634 9.155701 9.817232 4.477665 5.357043 3.357963 2.063525 3.906010 7.008099 10.057696 7.940185 9.733695 9.461409 10.893333 6.287743 10.221695 8.962677 4.561106 1.772466 0.000000 C10H12FN5O3 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 0 257.13710319999984 AuxInfo=1/0/N:14,19,16,13,12,17,11,18,15,10,1,9,8,7,6,5,4,3,2/CRV:2.3,3.3,6.3,8.3,9.3,13.2,14.2,15.2/rA:31FOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3;s1s10s11;s2s11;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s16;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7829813 0.2040508 0.1867771 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49890 LenC2= 8418 LenP2D= 27660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.63D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -986.112399935978 -986.083945821529 0.028454114449 -986.304463697688 -0.220517876160 -986.304937463026 -0.000473765338 -986.334590594054 -0.029653131027 -986.337293143970 -0.002702549917 -986.337537568933 -0.000244424963 -986.337559221531 -0.000021652598 -986.337562467404 -0.000003245873 -986.337546738354 0.000015729050 -986.337547213408 -0.000000475054 -986.337547123856 0.000000089552 -986.337547420110 -0.000000296254 -986.337547430426 -0.000000010315 -986.337547430815 -0.000000000389 -986.337547430947 -0.000000000132 -986.337547430960 -0.000000000014 -986.337547430969 -0.000000000009 -986.337547431 18 9.820920500999e+02 -5.271161704432e+03 1.822018008054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604920. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 3.87D+02 1.43D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 1.80D+02 2.92D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 6.55D-01 5.99D-02. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 5.57D-04 2.25D-03. 80 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 1.15D-07 2.78D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 1.09D-11 3.32D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 1.91D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.233 2.117 147.355 5.569 -14.350 96.957 364.836 15.366 295.275 10.293 -50.955 168.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2139.300S 2017-09-14T18:51:19.000+02:00 -24.28383 -18.80342 -18.79575 -18.76140 -14.07907 -14.02911 -14.01256 -14.00875 -14.00117 -10.02340 -10.01641 -10.00035 -9.99926 -9.98316 -9.97736 -9.97519 -9.96637 -9.95722 -9.94329 -1.10427 -0.98914 -0.97089 -0.95567 -0.92945 -0.90823 -0.86790 -0.83674 -0.79812 -0.74633 -0.72257 -0.70672 -0.64444 -0.61586 -0.60172 -0.59997 -0.56412 -0.54865 -0.52793 -0.51584 -0.50610 -0.49015 -0.47326 -0.46834 -0.45933 -0.45400 -0.44168 -0.42349 -0.41626 -0.41244 -0.40659 -0.40065 -0.38698 -0.38253 -0.36569 -0.35990 -0.34853 -0.33905 -0.32530 -0.32114 -0.30532 -0.28390 -0.27005 -0.26740 -0.25950 -0.25044 -0.24092 -0.23606 -0.22101 -0.20845 -0.20371 -0.06732 -0.04455 -0.02985 -0.01952 0.01339 0.03216 0.05334 0.05872 0.06620 0.08718 0.09344 0.09603 0.09858 0.10587 0.10924 0.11192 0.11711 0.12898 0.13819 0.14233 0.14709 0.15258 0.16809 0.17244 0.17917 0.18624 0.19386 0.20888 0.21556 0.22392 0.23450 0.23795 0.24471 0.25277 0.26802 0.27570 0.27941 0.28524 0.29464 0.29865 0.31244 0.31858 0.32698 0.33248 0.33538 0.34015 0.34711 0.35653 0.36006 0.36748 0.37698 0.38814 0.39391 0.39544 0.41012 0.41440 0.42810 0.43547 0.44704 0.46493 0.47874 0.48700 0.49835 0.50474 0.51234 0.52891 0.53752 0.56711 0.57476 0.59403 0.60455 0.61071 0.63134 0.64367 0.65400 0.66033 0.67151 0.68471 0.70643 0.72296 0.73651 0.75669 0.77778 0.77994 0.82178 0.82468 0.82558 0.84234 0.85673 0.85914 0.87450 0.91002 0.93082 0.93149 0.94320 0.95294 0.96201 0.98602 0.99426 1.02275 1.02873 1.04116 1.05538 1.08510 1.09446 1.09611 1.10851 1.12852 1.14448 1.15607 1.17405 1.18582 1.22140 1.23583 1.29343 1.31424 1.33113 1.40406 1.46470 1.47653 1.54425 1.64772 1.70408 1.80763 1.94531 22.32812 22.39124 22.45724 22.47952 22.49333 22.52037 22.56753 22.58243 22.60756 22.70204 31.44506 31.46556 31.51411 31.53945 31.55863 41.47425 41.48996 41.54562 52.96234 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 F O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.215030 -0.290974 -0.438248 -0.435111 -0.175782 -0.086718 -0.050373 -0.061902 -0.609458 -0.052725 -0.195695 -0.086491 -0.069276 -0.341743 0.154913 -0.183808 -0.097765 0.167934 -0.361676 0.286467 0.256731 0.258112 0.281586 0.208305 0.217012 0.285500 0.352292 0.359676 0.244978 0.345224 0.334046 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 F O O O N N N N N C C C C C C C C C C -0.215030 -0.290974 -0.085957 -0.075435 -0.175782 -0.086718 -0.050373 -0.061902 0.069812 0.233742 0.061036 0.171620 0.212310 0.083574 0.154913 0.101692 -0.097765 0.167934 -0.116698 0.00000 3.42523473e-01 6.96558780e-01 1.37763657e+00 2.11233350e+02 2.11690803e+00 1.47355406e+02 5.56858992e+00 -1.43500303e+01 9.69566949e+01 -10.1793 -6.2333 -0.0004 -0.0004 0.0006 6.4914 23.4973 34.4692 58.5867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3786 34.3881 58.5489 65.2764 101.4927 127.4616 145.3007 159.5532 194.9852 215.3523 231.6377 264.9496 274.5113 291.2061 323.6520 335.4371 370.1457 402.2918 456.3083 475.8252 509.3037 516.9320 529.9171 546.5668 550.4229 566.0150 625.1613 645.8843 665.8875 691.5277 691.8398 763.9067 794.1372 796.3550 809.1638 829.6303 852.3170 875.2700 929.2022 929.9929 960.6495 963.8330 973.7269 980.6261 1009.9561 1034.8575 1042.6912 1059.3961 1088.3860 1127.7029 1173.7880 1185.3465 1197.5090 1205.1492 1227.5396 1250.7525 1260.1484 1276.9965 1288.6896 1296.9885 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0.4605 0.1449 0.6638 1.3295 0.1947 0.5966 0.1845 0.7567 0.7457 1.8591 1.1155 2.3404 1.4274 1.9120 2.2951 1.9256 2.1308 1.3518 0.7084 3.4739 1.8362 0.8421 1.3379 1.3521 2.8430 1.4820 1.6807 2.0359 2.6398 2.4796 1.5719 1.3488 3.3900 0.9169 1.5873 1.0936 1.7709 1.7392 1.2166 1.1245 2.2178 1.6264 1.5273 1.3921 3.5529 6.4617 1.3079 2.3514 1.6016 2.3473 1.6849 2.3739 3.7858 1.4340 4.7167 11.8012 2.7315 4.3616 5.5256 5.7331 5.8124 5.9501 6.1032 6.1080 6.4603 6.8978 7.7108 7.8861 7.9904 8.8944 0.6012 0.9872 1.5229 6.2456 2.3899 2.3221 3.3906 3.5455 1.3903 6.3832 4.6791 11.1659 5.9809 13.9535 174.0313 6.1694 4.3651 0.6157 153.2141 9.2395 2.9024 269.8216 4.0809 0.7102 4.5374 1.1243 2.7512 40.5322 7.4306 32.3476 5.4045 28.4577 20.3936 5.4750 16.9704 3.6222 7.9366 83.2381 18.5003 78.0115 11.8656 86.0107 16.1111 83.8440 112.6332 40.4722 12.4254 16.9697 17.9345 16.1818 31.6084 3.1332 36.2513 14.3030 76.0779 24.5815 10.5936 124.9460 29.9683 3.6759 10.2122 33.4992 4.3315 19.7634 78.2468 10.5950 8.2845 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