Gaussian 09 GINC-KIMIK2025 CBGUSER 000129801 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.62400319999983 0 1 AuxInfo=1/0/N:20,19,16,17,8,18,12,11,14,15,10,13,9,1,2,6,7,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:31ClFNN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3;s3s5;s4s9;s8;s3s4;s6s7s10;s1s11;s2s11;s14;s15;s5s7;s16s17;s6;s8;s8;s12;s6;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20199.inp" -scrdir="/scratch/" chk=000129801.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 19 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 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 3 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 14 15 16 16 17 17 18 19 20 20 20 14 15 8 9 12 10 12 9 18 13 20 24 13 18 11 21 22 10 13 14 15 23 16 17 19 25 19 26 27 28 29 30 31 1.7261 1.3404 1.4428 1.3658 1.3698 1.3723 1.3168 1.3414 1.3509 1.4056 1.4328 1.0139 1.3549 1.3549 1.5048 1.0974 1.0953 1.3858 1.3913 1.3899 1.3902 1.0797 1.3949 1.395 1.3949 1.0871 1.3947 1.0859 1.0848 1.0861 1.0948 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 9 13 13 20 13 3 3 3 11 11 21 3 3 5 4 4 9 8 8 14 3 3 4 6 6 7 1 1 11 2 2 11 14 14 19 15 15 19 5 5 7 16 16 17 6 6 6 29 29 30 3 3 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 12 12 12 18 20 24 24 18 11 21 22 21 22 22 5 10 10 9 13 13 14 15 15 4 23 23 7 10 10 11 16 16 11 17 17 19 25 25 19 26 26 7 27 27 17 28 28 29 30 31 30 31 31 126.8556 126.0424 107.102 104.8539 110.4659 123.0574 117.7134 119.2292 117.5067 111.4048 107.9644 108.5714 110.7704 112.9736 104.8368 127.5949 105.1738 127.2313 110.7301 132.391 116.8788 121.1557 118.1438 120.7005 112.1402 123.173 124.6654 120.1968 120.7146 119.0886 121.692 118.6606 119.6474 120.8707 119.4866 119.6427 120.0036 120.9112 119.0852 120.0041 119.9783 120.0176 128.8287 115.6532 115.5181 120.0018 120.0073 119.9909 111.1065 111.1062 109.8751 108.9971 107.8199 107.821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 12 12 8 8 9 9 12 12 10 10 18 18 9 9 20 20 24 24 13 13 13 24 24 24 18 18 13 13 3 3 21 21 22 22 3 3 5 5 4 4 9 9 8 8 15 15 8 8 14 14 1 1 11 11 2 2 11 11 14 14 25 25 15 15 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 12 12 9 9 18 18 13 13 13 13 20 20 20 20 20 20 13 13 18 18 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 11 21 22 11 21 22 5 10 5 10 4 23 4 23 9 13 3 23 3 10 7 27 7 10 7 10 29 30 31 29 30 31 6 10 5 27 14 15 14 15 14 15 4 13 4 13 6 7 6 7 1 16 1 16 2 17 2 17 19 25 19 25 19 26 19 26 17 28 17 28 16 28 16 28 90.0266 -31.8111 -144.947 -89.9996 148.1627 35.0268 0.0325 -179.9731 -179.9453 0.049 179.975 -1.6401 -0.047 178.3379 0.0095 179.9788 0.023 -178.3334 179.9991 0.006 -0.0021 179.9765 -0.0376 179.9152 -179.9507 0.0021 60.7685 -60.766 -179.9993 -119.3197 119.1458 -0.0875 179.9324 -0.0212 0.0103 -179.9684 90.0316 -90.0082 -149.7715 30.1888 -32.4976 147.4627 -0.0372 179.9882 179.9571 -0.0174 0.1032 -179.9434 -179.929 0.0244 -0.0183 179.9692 -179.9776 0.0099 0.0643 -179.9718 -179.9753 -0.0114 179.9886 -0.015 0.0007 179.9971 179.9666 -0.0091 0.0023 -179.9735 -0.0097 179.994 179.9938 -0.0026 0.0082 -179.9954 179.984 -0.0197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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= 10731 NPrTT= 55067 LenC2= 9375 LenP2D= 30373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.59D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00756 0.01250 0.01347 0.01606 0.01619 0.01672 0.02022 0.02142 0.02154 0.02157 0.02158 0.02167 0.02182 0.02206 0.02243 0.02262 0.02301 0.02324 0.02377 0.02459 0.02706 0.05081 0.05552 0.06434 0.07412 0.07570 0.07730 0.10077 0.13660 0.15398 0.15923 0.15986 0.16000 0.16001 0.16001 0.16005 0.16045 0.16115 0.17557 0.20891 0.22003 0.22157 0.22904 0.23506 0.23901 0.24073 0.24841 0.25003 0.25029 0.25079 0.25106 0.25885 0.29552 0.31335 0.33427 0.34183 0.34272 0.34289 0.34364 0.34857 0.35183 0.35261 0.35413 0.35475 0.36482 0.40167 0.40824 0.41510 0.42644 0.44098 0.44554 0.45254 0.45567 0.46248 0.46544 0.46871 0.47658 0.48643 0.50181 0.50720 0.51624 0.52997 0.54505 0.55525 0.57354 0.60429 RFO step: Lambda=-1.97863698D-07. 1 2 0.00139105 0.00000064 0.00000055 0.00000042 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 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 3.45855 2.65555 2.79203 2.64714 2.65366 2.66123 2.54662 2.57852 2.58151 2.58585 2.77129 1.92887 2.60216 2.59008 2.87200 2.08688 2.08412 2.68009 2.70173 2.67498 2.67535 2.05543 2.66236 2.65014 2.67024 2.06518 2.66902 2.06551 2.06786 2.06764 2.08755 2.08745 2.08305 2.17719 2.24788 1.85808 1.81535 1.94607 2.14702 2.03458 2.10158 2.06623 1.96821 1.84027 1.91016 1.92834 1.91718 1.89726 2.23516 1.83718 2.21080 1.94043 2.31059 2.03216 2.17202 2.10281 2.00834 1.97372 2.12953 2.17993 2.08983 2.12177 2.07158 2.08357 2.04968 2.14990 2.04916 2.06331 2.17072 2.07451 2.09764 2.11103 2.05968 2.09297 2.13053 2.23951 2.02716 2.01652 2.10321 2.08736 2.09262 1.93780 1.93772 1.89996 1.87429 1.90685 1.90680 2.16854 0.06292 -1.97502 -0.98349 -3.08912 1.15614 0.00396 3.13632 -3.12914 0.00321 -3.13693 0.00661 -0.00428 3.13926 -0.00115 3.13640 0.00333 -3.14028 3.13793 0.00745 -0.00258 3.13982 0.00194 -3.13855 3.14052 0.00003 1.04128 -1.04247 3.14105 -2.09719 2.10224 0.00258 -3.13764 0.00289 -0.00237 3.13842 1.78208 -1.36445 -2.44663 0.69002 -0.35361 2.78304 -0.00135 -3.13960 3.13118 -0.00708 0.00440 -3.13610 -3.14140 0.00128 -0.01913 3.13186 3.12717 -0.00503 0.00355 -3.13553 3.14064 0.00156 -3.12778 0.01159 0.00459 -3.13923 -3.13683 0.00245 0.00223 3.14151 -0.00043 3.13982 -3.13979 0.00047 -0.00279 3.14014 3.14116 0.00091 -0.00003 0.00001 0.00000 -0.00004 0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00009 0.00007 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00001 0.00005 0.00000 0.00006 0.00004 -0.00007 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00005 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00002 0.00000 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00002 0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00017 0.00023 -0.00006 -0.00004 -0.00005 0.00000 0.00002 -0.00003 0.00000 -0.00007 0.00002 0.00008 0.00010 -0.00010 -0.00002 -0.00010 0.00004 0.00006 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00006 -0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00005 0.00002 0.00001 -0.00003 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00113 0.00104 0.00102 0.00139 0.00130 0.00127 0.00004 -0.00006 -0.00017 -0.00027 0.00049 -0.00036 0.00072 -0.00014 0.00064 0.00033 -0.00083 0.00006 -0.00011 0.00002 0.00014 -0.00039 0.00002 0.00001 -0.00014 -0.00016 -0.00013 -0.00014 -0.00012 0.00004 0.00002 0.00004 0.00013 0.00015 -0.00023 0.00030 0.00074 0.00081 0.00079 0.00085 0.00075 0.00082 -0.00022 0.00003 -0.00033 -0.00007 0.00033 0.00031 0.00000 -0.00002 -0.00003 -0.00012 -0.00009 -0.00018 -0.00011 0.00023 -0.00005 0.00029 -0.00006 0.00003 0.00002 0.00012 0.00010 0.00009 -0.00023 -0.00024 0.00005 0.00016 -0.00005 0.00006 0.00005 -0.00006 0.00006 -0.00005 -0.00003 0.00020 0.00000 -0.00010 0.00008 -0.00002 -0.00001 0.00009 -0.00001 -0.00001 0.00008 -0.00001 0.00000 0.00003 -0.00001 -0.00005 0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00005 -0.00004 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 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-0.00022 0.00037 -0.00046 -0.00071 -0.00011 0.00005 0.00065 0.00070 0.00068 0.00066 -0.00009 -0.00011 -0.00013 0.00051 -0.00008 -0.00023 0.00059 -0.00111 -0.00107 -0.00122 -0.00118 -0.00127 -0.00123 -0.00099 -0.00053 -0.00049 -0.00003 0.00018 0.00078 -0.00041 0.00019 0.00003 0.00007 0.00000 0.00004 0.00000 -0.00003 0.00004 0.00001 -0.00005 -0.00003 -0.00009 -0.00007 -0.00002 -0.00006 0.00000 -0.00003 0.00010 -0.00003 0.00008 -0.00005 -0.00006 0.00007 -0.00002 0.00011 3.45862 2.65577 2.79204 2.64700 2.65368 2.66116 2.54658 2.57856 2.58148 2.58589 2.77133 1.92885 2.60214 2.59008 2.87196 2.08686 2.08411 2.68003 2.70164 2.67490 2.67531 2.05541 2.66237 2.65010 2.67023 2.06517 2.66904 2.06550 2.06785 2.06762 2.08752 2.08744 2.08303 2.17727 2.24782 1.85806 1.81537 1.94608 2.14699 2.03463 2.10156 2.06620 1.96824 1.84021 1.91022 1.92828 1.91727 1.89720 2.23519 1.83723 2.21073 1.94041 2.31053 2.03223 2.17197 2.10294 2.00827 1.97370 2.12954 2.17995 2.08982 2.12178 2.07158 2.08353 2.04965 2.14996 2.04920 2.06320 2.17078 2.07450 2.09761 2.11106 2.05969 2.09296 2.13053 2.23953 2.02713 2.01652 2.10315 2.08743 2.09261 1.93779 1.93769 1.89994 1.87433 1.90683 1.90684 2.17032 0.06479 -1.97306 -0.98200 -3.08753 1.15780 0.00348 3.13635 -3.12939 0.00347 -3.13610 0.00667 -0.00370 3.13907 0.00016 3.13715 0.00218 -3.14063 3.13832 0.00723 -0.00222 3.13936 0.00123 -3.13866 3.14057 0.00068 1.04198 -1.04180 -3.14148 -2.09727 2.10213 0.00245 -3.13713 0.00281 -0.00259 3.13901 1.78097 -1.36553 -2.44785 0.68884 -0.35488 2.78181 -0.00234 -3.14013 3.13068 -0.00711 0.00458 -3.13533 3.14137 0.00147 -0.01909 3.13193 3.12716 -0.00500 0.00355 -3.13556 3.14068 0.00157 -3.12783 0.01156 0.00450 -3.13930 -3.13686 0.00239 0.00223 3.14148 -0.00033 3.13979 -3.13971 0.00042 -0.00285 3.14022 3.14114 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000021 0.004969 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.940502e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 14 15 16 16 17 17 18 19 20 20 20 14 15 8 9 12 10 12 9 18 13 20 24 13 18 11 21 22 10 13 14 15 23 16 17 19 25 19 26 27 28 29 30 31 1.8302 1.4053 1.4775 1.4008 1.4043 1.4083 1.3476 1.3645 1.3661 1.3684 1.4665 1.0207 1.377 1.3706 1.5198 1.1043 1.1029 1.4182 1.4297 1.4155 1.4157 1.0877 1.4089 1.4024 1.413 1.0928 1.4124 1.093 1.0943 1.0941 1.1047 1.1046 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 9 13 13 20 13 3 3 3 11 11 21 3 3 5 4 4 9 8 8 14 3 3 4 6 6 7 1 1 11 2 2 11 14 14 19 15 15 19 5 5 7 16 16 17 6 6 6 29 29 30 3 3 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 12 12 12 18 20 24 24 18 11 21 22 21 22 22 5 10 10 9 13 13 14 15 15 4 23 23 7 10 10 11 16 16 11 17 17 19 25 25 19 26 26 7 27 27 17 28 28 29 30 31 30 31 31 124.7439 128.7941 106.4599 104.0119 111.5016 123.015 116.5728 120.4119 118.3865 112.7701 105.4398 109.4443 110.4855 109.8465 108.7051 128.0654 105.2629 126.6693 111.1787 132.3869 116.4341 124.4477 120.4822 115.0695 113.0861 122.0131 124.9007 119.7385 121.5686 118.6929 119.3797 117.4381 123.1801 117.4082 118.2187 124.373 118.8606 120.186 120.9532 118.0112 119.9183 122.0704 128.3142 116.1478 115.538 120.5049 119.5969 119.8981 111.0279 111.023 108.8596 107.389 109.2545 109.2518 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 12 12 12 8 8 12 12 8 8 9 9 12 12 10 10 18 18 9 9 20 20 24 24 13 13 13 24 24 24 18 18 13 13 3 3 21 21 22 22 3 3 5 5 4 4 9 9 8 8 15 15 8 8 14 14 1 1 11 11 2 2 11 11 14 14 25 25 15 15 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 12 12 9 9 18 18 13 13 13 13 20 20 20 20 20 20 13 13 18 18 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 11 21 22 11 21 22 5 10 5 10 4 23 4 23 9 13 3 23 3 10 7 27 7 10 7 10 29 30 31 29 30 31 6 10 5 27 14 15 14 15 14 15 4 13 4 13 6 7 6 7 1 16 1 16 2 17 2 17 19 25 19 25 19 26 19 26 17 28 17 28 16 28 16 124.2483 3.6048 -113.1601 -56.35 -176.9934 66.2417 0.2271 179.6976 -179.2867 0.1838 -179.7326 0.379 -0.2452 179.8664 -0.0661 179.7023 0.1909 -179.9245 179.7901 0.4269 -0.148 179.8984 0.1111 -179.8259 179.9387 0.0017 59.661 -59.7292 -180.0309 -120.1601 120.4496 0.1479 -179.7733 0.1655 -0.1355 179.8183 102.1056 -78.1774 -140.1818 39.5352 -20.2605 159.4565 -0.0771 -179.886 179.4032 -0.4057 0.2521 -179.6855 180.0109 0.0733 -1.0958 179.4424 179.1735 -0.2883 0.2032 -179.6528 179.9456 0.0895 -179.2089 0.664 0.2627 -179.8644 -179.7273 0.1402 0.1276 179.9951 -0.0247 179.8986 -179.8965 0.0267 -0.1601 179.9169 179.9754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 280.62400319999983 AuxInfo=1/0/N:20,19,16,17,8,18,12,11,14,15,10,13,9,1,2,6,7,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:31ClFNN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3;s3s5;s4s9;s8;s3s4;s6s7s10;s1s11;s2s11;s14;s15;s5s7;s16s17;s6;s8;s8;s12;s6;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.100346 0.000000 3.617604 3.380884 0.000000 4.684633 5.329561 2.229301 0.000000 5.813909 2.797345 2.429037 3.567678 0.000000 7.607167 6.736754 4.613905 3.040637 4.237211 0.000000 7.477211 5.049175 4.020247 3.698773 2.440486 2.393178 0.000000 3.080599 2.793320 1.442803 3.614631 3.050947 6.026616 5.147550 0.000000 4.912758 3.368701 1.365842 2.269329 1.341367 3.668731 2.677009 2.512208 0.000000 5.414961 4.667393 2.185575 1.372302 2.443142 2.430840 2.367356 3.596982 1.385773 0.000000 2.726177 2.375166 2.435369 4.382083 3.696931 6.715022 5.787152 1.504847 3.325929 4.370460 0.000000 3.478285 4.664426 1.369791 1.316780 3.509864 4.278152 4.436985 2.506730 2.200506 2.131572 3.319381 0.000000 6.770982 5.379478 3.489582 2.528485 2.831636 1.405591 1.354926 4.832013 2.366288 1.391275 5.536850 3.507498 0.000000 1.726090 3.643122 3.284238 4.824044 4.943744 7.406203 6.824470 2.522044 4.352988 5.142567 1.389920 3.696304 6.382867 0.000000 4.016965 1.340389 3.244711 5.170789 3.555165 7.014938 5.703767 2.484082 3.656857 4.825202 1.390169 4.326291 5.751569 2.416080 0.000000 2.689779 4.130099 4.507479 5.914646 5.854010 8.298834 7.669047 3.797581 5.406988 6.170946 2.407468 4.908809 7.305535 1.394943 2.789747 0.000000 4.515605 2.362945 4.478833 6.200725 4.740228 7.951686 6.691472 3.772563 4.864234 5.909152 2.407693 5.399138 6.761046 2.789810 1.395022 2.415851 0.000000 7.003643 3.872377 3.538211 4.006157 1.350910 3.614345 1.354906 4.368075 2.211652 2.657114 4.963847 4.351565 2.316749 6.154495 4.710394 6.982993 5.751026 0.000000 3.992587 3.634978 4.995349 6.524617 5.769139 8.547361 7.610110 4.284513 5.620554 6.505020 2.780004 5.642657 7.473590 2.416113 2.415990 1.394894 1.394665 6.808747 0.000000 9.007497 7.710806 5.937794 4.473193 5.156611 1.432820 2.868807 7.314242 4.861266 3.760672 7.967796 5.699212 2.495155 8.716544 8.119033 9.542479 9.000057 4.223098 9.673055 0.000000 4.079823 2.437232 2.064612 4.249855 2.751003 6.296227 5.059850 1.097392 2.666032 3.938978 2.154087 3.312812 4.999842 3.377118 2.623396 4.526081 3.995477 4.082943 4.771214 7.481485 0.000000 2.698588 3.781423 2.070753 3.921887 3.986118 6.594075 5.958361 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22404 0.97459 1.00926 1.08934 0.92600 1.80300 1.78402 1.80187 0.22691 0.22818 0.22719 0.93029 0.69254 0.91447 0.94489 0.54660 0.92822 1.13095 0.86129 1.02799 0.91114 1.30818 1.27562 1.35305 0.41884 0.39450 0.45371 1.15913 0.83096 0.83591 0.65071 1.01082 1.00897 1.10999 0.10565 0.02380 0.34822 1.15969 0.83037 0.88087 0.74022 0.97789 1.04787 0.92584 0.04646 0.16728 0.27120 1.15971 0.83030 0.88676 0.73318 1.04348 0.97504 0.93418 0.12553 0.01729 0.29072 1.15907 0.83127 0.81741 0.70448 0.98344 0.99269 1.15201 0.13472 0.17339 0.41411 1.15965 0.83041 0.88127 0.71705 1.08126 0.96917 0.91372 0.21434 0.00841 0.25826 1.17415 0.81422 0.72397 0.73618 0.79991 0.99272 0.90800 0.05617 0.26937 0.13928 1.17417 0.81397 0.76939 0.22270 0.87364 0.90825 0.86639 0.06942 -0.01037 0.19477 1.17409 0.81389 0.75530 0.32749 0.93679 0.86949 0.89104 0.02407 0.10319 0.21270 1.17424 0.81394 0.75061 0.31016 0.87366 0.90770 0.86480 0.01603 -0.18416 0.04952 1.17432 0.81413 0.77867 0.42924 0.89779 0.88376 0.82867 0.13669 0.13195 0.19298 1.17436 0.81402 0.77508 0.26036 0.88227 0.88877 0.80008 0.09367 0.00105 0.14514 1.17433 0.81383 0.74448 0.67712 0.91291 0.80136 0.89711 0.17317 -0.04245 0.17286 1.17437 0.81386 0.78028 0.25648 0.82586 0.85488 0.86372 0.08238 0.02988 0.08241 1.17433 0.81406 0.75201 0.50604 0.85967 0.93516 0.84514 0.15056 0.07980 0.12186 1.17431 0.81410 0.75092 0.53415 0.85202 0.95447 0.84490 0.14218 0.17465 0.14935 1.17441 0.81420 0.78188 0.46704 0.83798 0.96459 0.77832 0.22109 0.16305 0.21180 1.17438 0.81413 0.75764 0.50909 0.85767 0.91485 0.85113 0.16348 -0.04399 0.18268 1.17419 0.81443 0.73601 0.67355 0.82377 0.93815 0.95393 0.11550 0.17118 0.21926 0.50884 0.20861 0.51277 0.22502 0.51476 0.20167 0.49326 0.17499 0.51524 0.22723 0.51366 0.22482 0.52139 0.23261 0.51744 0.23686 0.51393 0.23990 0.51398 0.24007 0.51587 0.27470 -2.5798 1.4055 1.0694 3.1264 -102.8874 -124.2977 -116.4906 6.5953 -0.4572 -3.8080 11.6712 -9.7391 -1.9320 6.5953 -0.4572 -3.8080 67.8575 -66.1742 -4.6307 -1.0439 0.3100 65.6165 3.2428 -16.2549 4.9814 16.4211 -5708.5087 -1637.1197 -597.7564 387.2044 -48.9581 168.6953 -4.5871 -36.3405 9.8882 -1321.0437 -1045.0173 -375.7070 36.6808 -32.1505 69.7675 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 0 280.62400319999983 AuxInfo=1/0/N:20,19,16,17,8,18,12,11,14,15,10,13,9,1,2,6,7,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:31ClFNN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3;s3s5;s4s9;s8;s3s4;s6s7s10;s1s11;s2s11;s14;s15;s5s7;s16s17;s6;s8;s8;s12;s6;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.220219 0.000000 3.952720 3.250198 0.000000 5.274566 4.940549 2.296096 0.000000 6.186220 3.576122 2.486177 3.648877 0.000000 8.277418 6.637137 4.682017 3.097973 4.243667 0.000000 8.031459 5.473302 4.101774 3.781056 2.463000 2.374432 0.000000 3.191537 2.834246 1.477481 3.726685 3.087299 6.112783 5.222260 0.000000 5.335879 3.551943 1.400806 2.331895 1.364493 3.694232 2.722874 2.550343 0.000000 5.969637 4.581130 2.240458 1.408260 2.486889 2.442304 2.414653 3.675940 1.418242 0.000000 2.809857 2.410532 2.496172 4.402000 4.233861 6.988509 6.274118 1.519795 3.647864 4.599874 0.000000 3.960608 4.211706 1.404254 1.347614 3.581962 4.349140 4.521320 2.598971 2.246978 2.172155 3.183996 0.000000 7.386203 5.471748 3.577500 2.596494 2.875583 1.368375 1.377002 4.932137 2.420892 1.429692 5.895642 3.587088 0.000000 1.830186 3.672569 3.500169 5.081547 5.547768 7.946448 7.497576 2.597564 4.815406 5.588893 1.415538 3.773630 6.966497 0.000000 4.094501 1.405255 3.249363 4.976312 4.421819 7.221208 6.373511 2.548922 4.052283 4.994831 1.415737 3.975461 6.127149 2.388795 0.000000 2.776824 4.193603 4.724796 6.106632 6.689049 8.947857 8.578867 3.898237 5.979603 6.680086 2.484247 4.875082 8.028393 1.408862 2.788359 0.000000 4.639634 2.409383 4.537124 6.014879 5.762100 8.288849 7.585382 3.867609 5.365810 6.175513 2.492564 5.036406 7.288496 2.810055 1.402396 2.453081 0.000000 7.462396 4.613570 3.616910 4.101049 1.366076 3.614000 1.370611 4.425279 2.257083 2.715462 5.530444 4.441214 2.359926 6.841742 5.600496 7.946934 6.874810 0.000000 4.098714 3.691866 5.138700 6.510219 6.768843 9.093791 8.607626 4.385040 6.200246 6.925254 2.866080 5.409267 8.161295 2.429682 2.412884 1.413031 1.412383 7.950886 0.000000 9.715718 7.739441 6.033666 4.564349 5.173343 1.466501 2.850667 7.418741 4.911403 3.807122 8.328586 5.802997 2.491955 9.349864 8.466555 10.341039 9.523420 4.221207 10.411510 0.000000 4.132885 2.562165 2.066702 4.336875 2.576284 6.265939 4.962973 1.104330 2.572216 3.926405 2.168887 3.418650 4.972026 3.408164 2.738539 4.592223 4.108696 3.937235 4.860873 7.447036 0.000000 2.662491 3.879670 2.117577 4.143126 3.757989 6.634702 5.836366 1.102867 3.214534 4.233503 2.159674 2.963901 5.504185 2.725684 3.429218 4.121330 4.631250 5.064554 4.892911 7.954892 1.793609 0.000000 3.255730 4.649395 2.185034 2.162508 4.578013 5.259924 5.604362 2.915566 3.284363 3.231219 3.139033 1.087688 4.622509 3.299934 4.080266 4.311519 4.950201 5.510812 5.035057 6.725978 3.925048 3.069019 0.000000 8.005286 6.870389 4.716202 2.742616 4.801704 1.020712 3.276604 6.190811 3.989984 2.591485 6.963104 4.083185 2.040565 7.772890 7.275606 8.727880 8.272194 4.399028 8.947281 2.169782 6.516820 6.657185 4.850702 0.000000 2.882982 5.286363 5.574824 6.806362 7.665153 9.752469 9.520418 4.770940 6.889814 7.513983 3.464651 5.569924 8.894866 2.174285 3.881113 1.092845 3.447804 8.929773 2.186200 11.173572 5.529394 4.812719 4.846708 9.454545 0.000000 5.732443 2.628162 5.277470 6.648441 6.165450 8.640893 7.861926 4.714394 5.907835 6.688452 3.467295 5.809605 7.663521 3.902637 2.165748 3.455350 1.093020 7.156982 2.197471 9.781284 4.790885 5.566256 5.825004 8.682975 4.369606 0.000000 8.265002 5.082039 4.544545 5.194492 2.093108 4.462721 2.090253 5.143117 3.253579 3.809328 6.234073 5.481914 3.327117 7.590882 6.199123 8.672352 7.447723 1.094264 8.599368 4.802509 4.467813 5.763173 6.536094 5.332929 9.682686 7.639347 0.000000 4.949491 4.580095 6.200546 7.450104 7.799194 9.999379 9.577238 5.479154 7.238136 7.908344 3.960216 6.394636 9.117511 3.422054 3.409832 2.172787 2.175450 8.946914 1.094148 11.299506 5.932579 5.968349 5.965635 9.821514 2.515557 2.538221 9.577369 0.000000 10.020200 8.156478 6.321347 5.059672 5.212676 2.129214 2.852051 7.641751 5.126962 4.175763 8.702585 6.224771 2.826412 9.758029 8.923736 10.840654 10.070926 4.153641 10.974556 1.104683 7.583957 8.088168 7.182716 2.900440 11.680509 10.367229 4.590776 11.911534 0.000000 10.127212 7.566671 6.324350 5.063933 5.215734 2.129113 2.851411 7.646294 5.128421 4.177518 8.467373 6.230042 2.826741 9.570358 8.424112 10.489268 9.421764 4.155543 10.412409 1.104632 7.572863 8.300755 7.189332 2.901710 11.377874 9.558516 4.593127 11.261757 1.780425 0.000000 10.288143 8.584323 6.779191 5.039854 6.175157 2.100187 3.926367 8.212946 5.773942 4.541224 9.060993 6.353828 3.375667 9.990961 9.225662 10.939496 10.221503 5.293419 11.037686 1.102304 8.340323 8.715878 7.179636 2.345181 11.717683 10.487805 5.903381 11.890049 1.799585 1.799513 0.000000 0.6524651 0.1625192 0.1479372 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= 220 221 221 221 221 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 10731 NPrTT= 55067 LenC2= 9205 LenP2D= 29633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.20D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1334.17291761477 -1334.20452461732 -0.031607002546 -1334.37936134270 -0.174836725381 -1334.38417263267 -0.004811289975 -1334.43356334397 -0.049390711295 -1334.43717092298 -0.003607579010 -1334.43762170147 -0.000450778488 -1334.43767257181 -0.000050870341 -1334.43767768971 -0.000005117900 -1334.43760665052 0.000071039188 -1334.43760677418 -0.000000123659 -1334.43760682317 -0.000000048991 -1334.43760708653 -0.000000263361 -1334.43760709429 -0.000000007760 -1334.43760709519 -0.000000000903 -1334.43760709522 -0.000000000023 -1334.43760709530 -0.000000000088 -1334.43760710 17 1.330606722727e+03 -6.413096631790e+03 2.108756629919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01498522e+00 5.52972616e-01 4.20721557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 9 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001323417 0.041862442 -0.011043719 0.019901167 -0.027655708 -0.019178578 -0.018407683 0.003705031 -0.013230463 0.024375674 0.029529441 0.016171588 -0.000891081 -0.013976766 -0.006852337 -0.031630876 -0.008695357 -0.015162964 0.011893086 -0.006620066 0.004019751 -0.004045766 -0.006438967 -0.015611359 -0.008841751 -0.013165042 -0.005178031 0.006803406 0.007151515 0.005286316 0.018921718 0.008686993 -0.027958036 -0.010624529 0.022944998 -0.001689043 0.045414421 0.019430714 0.023254887 -0.012185053 -0.031457227 0.017394901 -0.032673511 0.016714106 0.027717588 -0.011322222 0.010274340 0.009226255 -0.000282214 -0.017817402 0.004513005 0.001212304 -0.016747610 -0.003645411 -0.001964655 -0.002304755 0.002257767 0.011724797 -0.005255300 0.003743233 0.001641374 -0.006289675 0.000767582 -0.004070874 0.006030053 0.001541731 -0.004220621 0.002855302 -0.000186549 -0.005844290 0.004870252 -0.001432900 -0.002012237 0.005069188 0.000945063 0.000813886 -0.006230884 0.000400212 0.001459388 -0.007006669 -0.000999328 -0.003534752 -0.001378827 0.003625419 0.003689097 -0.005912198 -0.003873914 0.000784555 -0.007428108 0.002993481 0.002593824 0.005256187 0.002183853 0.045414421 0.013972676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1334.46499305782 -1334.46500909774 -0.000016039924 -1334.46500886497 0.000000232775 -1334.46500926134 -0.000000396367 -1334.46500932087 -0.000000059534 -1334.46500933241 -0.000000011542 -1334.46500933259 -0.000000000176 -1334.46500933265 -0.000000000064 -1334.46500933263 0.000000000017 -1334.46500933 9 1.329153944020e+03 -6.308374328955e+03 2.057284185470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728192 -24.293132 -14.067742 -14.027252 -14.002896 -13.995995 -13.988663 -10.016283 -9.996729 -9.984590 -9.969299 -9.967168 -9.966420 -9.960300 -9.954544 -9.946489 -9.942921 -9.941139 -9.931673 -9.926329 -9.207143 -7.032835 -7.019256 -7.018823 -1.123533 -0.954398 -0.899007 -0.863373 -0.844038 -0.825368 -0.790729 -0.787683 -0.734804 -0.702479 -0.697966 -0.666843 -0.640795 -0.596599 -0.585261 -0.579325 -0.576272 -0.537267 -0.514206 -0.492223 -0.482263 -0.475964 -0.461877 -0.452796 -0.445405 -0.431381 -0.418619 -0.414216 -0.405301 -0.403385 -0.392961 -0.390455 -0.379957 -0.375739 -0.368169 -0.360730 -0.354439 -0.351895 -0.337842 -0.328684 -0.309360 -0.304797 -0.293078 -0.261579 -0.251187 -0.244408 -0.243070 -0.233599 -0.226304 -0.196519 -0.186927 -0.077249 -0.067633 -0.057237 -0.044866 -0.029154 -0.006439 0.040872 0.053756 0.064162 0.094187 0.098161 0.101344 0.105390 0.107711 0.113793 0.121723 0.124970 0.126599 0.133521 0.140203 0.154564 0.162945 0.178533 0.181668 0.184607 0.189701 0.195163 0.200725 0.221492 0.229444 0.234516 0.235728 0.241183 0.247069 0.255441 0.261361 0.262616 0.274212 0.280491 0.289229 0.295259 0.302542 0.306798 0.311123 0.314871 0.320022 0.326957 0.328445 0.332667 0.338579 0.344269 0.355972 0.357467 0.365479 0.369869 0.374740 0.386179 0.397534 0.404316 0.412566 0.415864 0.424717 0.434331 0.445837 0.471597 0.476957 0.480951 0.490321 0.504419 0.507451 0.517607 0.524890 0.542831 0.546412 0.567529 0.578053 0.581738 0.588324 0.600201 0.604156 0.625939 0.637464 0.650863 0.664333 0.675232 0.683474 0.694605 0.700407 0.717517 0.719582 0.742371 0.743365 0.767896 0.804136 0.820110 0.843631 0.849250 0.857952 0.874193 0.896395 0.904432 0.921399 0.936615 0.947983 0.961068 0.968219 1.001006 1.001581 1.031207 1.042224 1.051642 1.058333 1.084901 1.104562 1.114735 1.140740 1.154075 1.169909 1.179356 1.204458 1.224266 1.236447 1.254635 1.299378 1.368713 1.405976 1.448907 1.483555 1.508331 1.563012 1.940708 5.866533 5.888837 5.915885 8.826979 22.246274 22.359670 22.464721 22.502232 22.506645 22.524224 22.546446 22.579670 22.602322 22.611007 22.647695 22.728151 22.742783 31.476455 31.488292 31.528486 31.560008 31.571794 52.979098 217.733778 137.016844 37.167481 22.044677 22.046040 22.047367 22.046227 22.046151 15.956174 15.955773 15.955855 15.952772 15.955246 15.957145 15.954060 15.956580 15.955995 15.954712 15.954203 15.950882 15.958394 21.398245 20.479357 20.497509 20.497554 3.660536 1.785144 1.845894 1.925186 1.839159 2.020805 2.149966 2.312184 1.768858 1.812341 2.048795 1.702565 1.643174 1.662357 1.697981 1.684939 1.867498 1.606672 1.516038 1.789551 1.509972 1.557689 1.785027 1.682682 1.494716 1.363640 1.801781 1.750025 1.626599 1.299249 1.418324 1.618671 1.259171 1.554865 1.946757 1.671003 1.514560 1.182936 1.665804 2.220745 1.887774 1.415516 2.361606 1.690412 1.803123 1.737370 1.616497 1.587491 1.919847 1.911205 1.677027 1.571858 1.663981 1.791522 2.693795 1.915167 1.952944 2.527517 1.862488 1.410562 1.474939 1.495194 1.386306 2.106216 1.577738 1.414953 1.838798 1.351445 1.440799 1.357614 1.410477 1.345907 1.632365 1.385448 1.629027 1.011880 1.395816 1.431946 1.402459 1.401796 1.411622 1.579297 1.555165 1.423453 1.687063 2.096908 1.537413 1.626587 1.711116 1.297817 1.606740 1.696289 1.809162 2.171779 1.638374 1.534968 1.894584 1.965666 1.558645 1.776975 1.948012 1.431971 1.926496 1.719369 2.284934 1.596551 1.886406 1.778034 2.346115 2.208211 1.749620 2.524622 2.249525 2.209563 2.331397 2.133580 1.959953 1.886119 2.208024 2.344232 2.362170 2.380058 2.804523 2.129570 2.277938 2.261693 3.136535 3.232456 2.158639 2.173047 2.919499 2.373183 2.275846 2.939336 2.587013 2.344434 2.242846 2.338689 2.206042 2.671963 2.238271 2.599143 2.421985 2.513347 2.612546 2.744876 2.648717 2.630882 2.953080 2.846952 2.967311 2.985560 2.889203 3.079983 2.730621 2.849444 2.774486 3.039856 3.140657 2.803513 2.963789 2.980415 2.501518 2.765149 2.721667 2.886298 2.803878 3.062402 2.892484 2.851906 2.835917 3.102441 2.683513 3.016868 3.152316 3.857662 2.994445 3.959797 3.951010 4.001526 4.220064 6.431344 16.515248 16.579162 16.509314 34.882128 57.406700 57.407242 57.401447 57.400699 57.402660 57.407456 57.391825 57.401221 57.405026 57.395680 57.390592 57.394732 57.384333 80.072463 80.070666 80.070222 80.070429 80.069358 135.434007 561.974594 1.329153944020D+03 PT3353S Wed Jul 5 04:17:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F N N N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.004777 -0.135275 -0.084156 -0.047683 0.003833 -0.362575 -0.033527 -0.613977 0.117658 -0.108046 0.423505 -0.268205 0.165195 -0.324731 0.235881 -0.238613 -0.391041 -0.414361 -0.181062 -0.619980 0.282553 0.262201 0.283568 0.331748 0.257530 0.261520 0.246005 0.245707 0.246166 0.245951 0.209436 0.00000 -13.99600 -13.98866 -10.01628 -9.99673 -9.98459 -9.96930 -9.96717 -9.96642 -9.96030 -9.95454 -9.94649 -9.94292 -9.94114 -9.93167 -9.92633 -9.20714 -7.03283 -7.01926 -7.01882 -1.12353 -0.95440 -0.89901 -0.86337 -0.84404 -0.82537 -0.79073 -0.78768 -0.73480 -0.70248 -0.69797 -0.66684 -0.64079 -0.59660 -0.58526 -0.57932 -0.57627 -0.53727 -0.51421 -0.49222 -0.48226 -0.47596 -0.46188 -0.45280 -0.44541 -0.43138 -0.41862 -0.41422 -0.40530 -0.40339 -0.39296 -0.39046 -0.37996 -0.37574 -0.36817 -0.36073 -0.35444 -0.35189 -0.33784 -0.32868 -0.30936 -0.30480 -0.29308 -0.26158 -0.25119 -0.24441 -0.24307 -0.23360 -0.22630 -0.19652 -0.18693 -0.07725 -0.06763 -0.05724 -0.04487 -0.02915 -0.00644 0.04087 0.05376 0.06416 0.09419 0.09816 0.10134 0.10539 0.10771 0.11379 0.12172 0.12497 0.12660 0.13352 0.14020 0.15456 0.16295 0.17853 0.18167 0.18461 0.18970 0.19516 0.20073 0.22149 0.22944 0.23452 0.23573 0.24118 0.24707 0.25544 0.26136 0.26262 0.27421 0.28049 0.28923 0.29526 0.30254 0.30680 0.31112 0.31487 0.32002 0.32696 0.32844 0.33267 0.33858 0.34427 0.35597 0.35747 0.36548 0.36987 0.37474 0.38618 0.39753 0.40432 0.41257 0.41586 0.42472 0.43433 0.44584 0.47160 0.47696 0.48095 0.49032 0.50442 0.50745 0.51761 0.52489 0.54283 0.54641 0.56753 0.57805 0.58174 0.58832 0.60020 0.60416 0.62594 0.63746 0.65086 0.66433 0.67523 0.68347 0.69460 0.70041 0.71752 0.71958 0.74237 0.74336 0.76790 0.80414 0.82011 0.84363 0.84925 0.85795 0.87419 0.89639 0.90443 0.92140 0.93662 0.94798 0.96107 0.96822 1.00101 1.00158 1.03121 1.04222 1.05164 1.05833 1.08490 1.10456 1.11473 1.14074 1.15407 1.16991 1.17936 1.20446 1.22427 1.23645 1.25463 1.29938 1.36871 1.40598 1.44891 1.48355 1.50833 1.56301 1.94071 5.86653 5.88884 5.91589 8.82698 22.24627 22.35967 22.46472 22.50223 22.50665 22.52422 22.54645 22.57967 22.60232 22.61101 22.64770 22.72815 22.74278 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H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22401 0.97487 1.00981 1.08982 0.93293 1.80303 1.78682 1.79750 0.22724 0.22859 0.22791 0.92693 0.72011 0.85413 0.96350 0.66489 0.87072 1.13099 0.86130 1.02741 0.91914 1.25431 1.25417 1.40562 0.41712 0.41178 0.49624 1.15922 0.83097 0.83145 0.70090 0.98216 1.02650 1.07259 0.11751 0.15992 0.28461 1.15983 0.83027 0.88748 0.77908 0.93439 0.99278 0.97298 0.01092 0.22569 0.29640 1.15975 0.83033 0.88562 0.74095 1.01099 0.94883 0.97195 0.09350 0.12221 0.28258 1.15908 0.83125 0.81870 0.71123 0.97040 1.04857 1.10660 0.10955 0.25851 0.34857 1.15971 0.83039 0.88164 0.73748 1.10911 0.93245 0.89979 0.25959 0.09696 0.15902 1.17422 0.81421 0.72533 0.72706 0.78918 0.99223 0.88779 0.04013 0.23667 0.12658 1.17427 0.81406 0.76778 0.25469 0.84540 0.87882 0.87282 0.00842 0.05390 0.16472 1.17419 0.81397 0.75078 0.38801 0.91594 0.85655 0.87259 -0.01249 0.13675 0.20468 1.17432 0.81398 0.75059 0.36270 0.88406 0.87553 0.85188 -0.06364 -0.10503 0.07907 1.17440 0.81419 0.77822 0.43549 0.91184 0.84790 0.81034 0.11499 0.15507 0.17454 1.17439 0.81405 0.77602 0.26213 0.89397 0.85249 0.81190 0.09619 0.04642 0.08650 1.17451 0.81383 0.74502 0.71320 0.92250 0.77429 0.83157 0.09836 0.02528 0.15858 1.17452 0.81381 0.78052 0.34563 0.79509 0.79618 0.89590 0.05139 0.05125 0.07415 1.17436 0.81410 0.75261 0.52198 0.88357 0.91031 0.82837 0.12302 0.12124 0.11053 1.17433 0.81412 0.75105 0.54809 0.86791 0.92336 0.84462 0.10064 0.16562 0.18837 1.17447 0.81423 0.78212 0.47279 0.84065 0.89742 0.81609 0.21036 0.17160 0.19943 1.17442 0.81416 0.75769 0.52914 0.88909 0.87680 0.83535 0.13516 -0.00770 0.17839 1.17425 0.81443 0.73549 0.68451 0.78082 0.94356 0.96147 0.09859 0.19037 0.21834 0.50203 0.21866 0.50860 0.22699 0.51183 0.21168 0.48975 0.17476 0.51037 0.22650 0.50801 0.22679 0.51605 0.24301 0.51321 0.24190 0.50902 0.24172 0.50901 0.24135 0.51251 0.27956 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F N N N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.046648 -0.178103 -0.165818 -0.089811 -0.046720 -0.362443 -0.066130 -0.513394 0.165100 -0.100974 0.376544 -0.216977 0.185939 -0.257145 0.221574 -0.240101 -0.378097 -0.379171 -0.182492 -0.601824 0.279311 0.264414 0.276493 0.335492 0.263124 0.265203 0.240932 0.244887 0.249260 0.249640 0.207933 0.00000 -1.14475440e+00 4.62250987e-01 8.30010676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9097 1.1749 2.1097 3.7812 -95.4859 -126.3009 -119.2180 6.4706 -0.4622 -2.4946 18.1824 -12.6327 -5.5497 6.4706 -0.4622 -2.4946 49.1424 -60.5490 18.7457 8.8193 4.5630 95.1051 12.9824 -22.1133 10.5514 12.0050 -6511.5165 -1408.5820 -760.1686 451.0883 -49.2021 269.6694 37.0646 -42.1577 28.9088 -1462.7667 -1253.1624 -340.7708 39.9551 -47.2657 125.8484 0 -1334.4650093 4.006E-9 3.618E-5 13.5181734,-9.392086,-4.1260875,4.8107198,-0.3436161,-1.8547046 C01 [X(C13H11Cl1F1N5)] -1.1447544 0.462251 0.8300107 @ 0.000029104 -0.000028193 0.000025631 -0.000002436 -0.000025162 0.000000129 0.000045021 -0.000005631 -0.000072518 0.000043516 0.000090527 -0.000153552 0.000028566 -0.000034082 0.000001307 0.000023428 0.000031844 -0.000023995 0.000012081 0.000028008 0.000015736 -0.000023793 0.000021520 0.000036301 -0.000045210 0.000067206 -0.000044477 -0.000003368 -0.000036643 0.000092683 -0.000030932 -0.000006404 0.000006971 -0.000025096 -0.000091790 0.000148282 -0.000044214 -0.000052330 0.000046015 0.000028900 0.000032125 -0.000038819 0.000017521 0.000029292 -0.000008622 0.000005093 -0.000001650 0.000005873 0.000009719 -0.000001573 -0.000003974 -0.000012864 0.000044644 -0.000047960 -0.000026390 -0.000008086 0.000009723 -0.000018059 -0.000018319 -0.000006766 -0.000003999 -0.000007263 -0.000017973 0.000004463 -0.000012531 -0.000014579 -0.000005136 -0.000000610 0.000011976 -0.000001634 -0.000004590 0.000005563 -0.000002877 0.000001612 0.000003584 -0.000003400 -0.000008042 -0.000002155 -0.000012890 -0.000008802 0.000015238 0.000004364 -0.000008144 -0.000000557 0.000003604 0.000011745 0.000004660 -0.000001332 -0.000001715 0.000000205 0.000008250 0.000003037 0.000006069 280.62400319999983 AuxInfo=1/0/N:20,19,16,17,8,18,12,11,14,15,10,13,9,1,2,6,7,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:31ClFNN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3;s3s5;s4s9;s8;s3s4;s6s7s10;s1s11;s2s11;s14;s15;s5s7;s16s17;s6;s8;s8;s12;s6;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000129801 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11ClFN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.62400319999983 0 1 AuxInfo=1/0/N:20,19,16,17,8,18,12,11,14,15,10,13,9,1,2,6,7,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:31ClFNN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3;s3s5;s4s9;s8;s3s4;s6s7s10;s1s11;s2s11;s14;s15;s5s7;s16s17;s6;s8;s8;s12;s6;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10266.inp" -scrdir="/scratch/" chk=000129801-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 000129801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 19 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 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 3 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000174 0.000049 0.117995 0.031050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.265006e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1587.4711967402 230 536 230 75 75 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 0 280.62400319999983 AuxInfo=1/0/N:20,19,16,17,8,18,12,11,14,15,10,13,9,1,2,6,7,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:31ClFNN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3;s3s5;s4s9;s8;s3s4;s6s7s10;s1s11;s2s11;s14;s15;s5s7;s16s17;s6;s8;s8;s12;s6;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.220220 0.000000 3.952720 3.250198 0.000000 5.274565 4.940548 2.296095 0.000000 6.186220 3.576122 2.486178 3.648877 0.000000 8.277418 6.637136 4.682017 3.097973 4.243667 0.000000 8.031458 5.473301 4.101774 3.781055 2.463000 2.374432 0.000000 3.191537 2.834246 1.477481 3.726684 3.087299 6.112783 5.222260 0.000000 5.335879 3.551944 1.400807 2.331895 1.364493 3.694232 2.722873 2.550344 0.000000 5.969638 4.581130 2.240458 1.408260 2.486890 2.442304 2.414652 3.675940 1.418242 0.000000 2.809858 2.410531 2.496171 4.402000 4.233861 6.988508 6.274117 1.519794 3.647864 4.599873 0.000000 3.960608 4.211705 1.404253 1.347614 3.581962 4.349140 4.521319 2.598971 2.246979 2.172155 3.183996 0.000000 7.386204 5.471748 3.577500 2.596495 2.875584 1.368375 1.377002 4.932137 2.420892 1.429692 5.895642 3.587088 0.000000 1.830187 3.672569 3.500169 5.081547 5.547768 7.946448 7.497575 2.597564 4.815407 5.588894 1.415538 3.773630 6.966498 0.000000 4.094501 1.405254 3.249362 4.976311 4.421818 7.221207 6.373510 2.548922 4.052283 4.994830 1.415737 3.975460 6.127149 2.388796 0.000000 2.776824 4.193604 4.724796 6.106631 6.689049 8.947857 8.578866 3.898236 5.979603 6.680086 2.484248 4.875081 8.028394 1.408862 2.788360 0.000000 4.639634 2.409382 4.537123 6.014878 5.762099 8.288849 7.585381 3.867609 5.365810 6.175512 2.492564 5.036405 7.288496 2.810055 1.402396 2.453081 0.000000 7.462397 4.613570 3.616911 4.101049 1.366077 3.614000 1.370611 4.425280 2.257083 2.715462 5.530444 4.441215 2.359926 6.841743 5.600496 7.946934 6.874810 0.000000 4.098714 3.691866 5.138699 6.510219 6.768843 9.093790 8.607626 4.385040 6.200247 6.925254 2.866081 5.409267 8.161295 2.429682 2.412884 1.413031 1.412384 7.950886 0.000000 9.715718 7.739440 6.033666 4.564349 5.173343 1.466501 2.850667 7.418741 4.911403 3.807122 8.328585 5.802997 2.491954 9.349864 8.466554 10.341039 9.523419 4.221206 10.411510 0.000000 4.132885 2.562164 2.066703 4.336875 2.576283 6.265939 4.962972 1.104330 2.572216 3.926404 2.168887 3.418650 4.972026 3.408165 2.738538 4.592223 4.108696 3.937235 4.860873 7.447035 0.000000 2.662491 3.879671 2.117577 4.143126 3.757989 6.634701 5.836366 1.102868 3.214535 4.233503 2.159675 2.963901 5.504186 2.725684 3.429219 4.121330 4.631250 5.064555 4.892911 7.954892 1.793610 0.000000 3.255730 4.649394 2.185033 2.162507 4.578012 5.259924 5.604361 2.915565 3.284363 3.231218 3.139033 1.087687 4.622509 3.299935 4.080265 4.311519 4.950200 5.510812 5.035057 6.725978 3.925048 3.069019 0.000000 8.005286 6.870388 4.716202 2.742617 4.801704 1.020711 3.276603 6.190811 3.989984 2.591485 6.963103 4.083185 2.040564 7.772890 7.275605 8.727880 8.272193 4.399027 8.947282 2.169782 6.516820 6.657185 4.850702 0.000000 2.882982 5.286363 5.574824 6.806362 7.665153 9.752469 9.520418 4.770940 6.889815 7.513983 3.464651 5.569924 8.894867 2.174285 3.881113 1.092844 3.447804 8.929774 2.186199 11.173573 5.529395 4.812719 4.846709 9.454546 0.000000 5.732443 2.628162 5.277470 6.648440 6.165450 8.640892 7.861925 4.714394 5.907835 6.688451 3.467295 5.809604 7.663522 3.902637 2.165749 3.455350 1.093020 7.156982 2.197471 9.781284 4.790885 5.566257 5.825004 8.682975 4.369606 0.000000 8.265002 5.082039 4.544546 5.194491 2.093108 4.462721 2.090253 5.143118 3.253579 3.809328 6.234072 5.481914 3.327117 7.590882 6.199122 8.672352 7.447722 1.094264 8.599368 4.802509 4.467813 5.763173 6.536093 5.332929 9.682686 7.639347 0.000000 4.949491 4.580095 6.200546 7.450104 7.799194 9.999379 9.577238 5.479154 7.238136 7.908343 3.960216 6.394635 9.117511 3.422054 3.409832 2.172787 2.175450 8.946914 1.094148 11.299506 5.932578 5.968349 5.965635 9.821514 2.515556 2.538222 9.577368 0.000000 10.020200 8.156478 6.321347 5.059672 5.212676 2.129214 2.852051 7.641752 5.126962 4.175764 8.702585 6.224772 2.826412 9.758030 8.923736 10.840654 10.070926 4.153641 10.974556 1.104683 7.583957 8.088168 7.182715 2.900440 11.680510 10.367229 4.590777 11.911534 0.000000 10.127212 7.566671 6.324350 5.063933 5.215735 2.129114 2.851411 7.646294 5.128420 4.177518 8.467372 6.230042 2.826741 9.570358 8.424112 10.489268 9.421764 4.155543 10.412409 1.104632 7.572862 8.300755 7.189332 2.901710 11.377874 9.558515 4.593127 11.261757 1.780425 0.000000 10.288142 8.584323 6.779190 5.039854 6.175158 2.100187 3.926367 8.212946 5.773941 4.541223 9.060992 6.353828 3.375667 9.990961 9.225661 10.939495 10.221502 5.293418 11.037686 1.102304 8.340322 8.715878 7.179636 2.345180 11.717683 10.487805 5.903381 11.890049 1.799585 1.799513 0.000000 C13H11ClFN5 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 0 280.62400319999983 AuxInfo=1/0/N:20,19,16,17,8,18,12,11,14,15,10,13,9,1,2,6,7,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:31ClFNN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s3;s3s5;s4s9;s8;s3s4;s6s7s10;s1s11;s2s11;s14;s15;s5s7;s16s17;s6;s8;s8;s12;s6;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6524651 0.1625192 0.1479372 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= 10731 NPrTT= 55067 LenC2= 9205 LenP2D= 29633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.20D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1334.23263831424 -1334.23917504887 -0.006536734630 -1334.40228778817 -0.163112739301 -1334.39521952678 0.007068261395 -1334.45643348504 -0.061213958266 -1334.46403318891 -0.007599703868 -1334.46485786237 -0.000824673465 -1334.46493752389 -0.000079661516 -1334.46494808692 -0.000010563028 -1334.46496710251 -0.000019015590 -1334.46496687888 0.000000223629 -1334.46496737351 -0.000000494627 -1334.46496754143 -0.000000167927 -1334.46496755352 -0.000000012084 -1334.46496755520 -0.000000001679 -1334.46496755535 -0.000000000158 -1334.46496755538 -0.000000000023 -1334.46496755539 -0.000000000012 -1334.46496756 18 1.329154125751e+03 -6.308374555371e+03 2.057284265324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035416. 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= 26565 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= 1.21D-14 1.04D-09 XBig12= 5.16D+02 1.45D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.21D-14 1.04D-09 XBig12= 1.92D+02 2.19D+00. 93 vectors produced by pass 2 Test12= 1.21D-14 1.04D-09 XBig12= 6.53D-01 6.64D-02. 93 vectors produced by pass 3 Test12= 1.21D-14 1.04D-09 XBig12= 4.60D-04 2.48D-03. 80 vectors produced by pass 4 Test12= 1.21D-14 1.04D-09 XBig12= 1.08D-07 2.84D-05. 15 vectors produced by pass 5 Test12= 1.21D-14 1.04D-09 XBig12= 1.62D-11 4.38D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.04D-09 XBig12= 3.74D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.80D-15 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.919 14.629 166.429 6.569 7.008 131.732 443.686 47.467 347.027 4.790 33.953 261.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2303S Wed Jul 5 04:27:28 2017 -100.72820 -24.29313 -14.06774 -14.02725 -14.00289 -13.99599 -13.98865 -10.01629 -9.99674 -9.98458 -9.96930 -9.96717 -9.96642 -9.96031 -9.95453 -9.94649 -9.94293 -9.94114 -9.93167 -9.92633 -9.20715 -7.03284 -7.01926 -7.01883 -1.12354 -0.95440 -0.89900 -0.86337 -0.84403 -0.82536 -0.79073 -0.78768 -0.73481 -0.70248 -0.69797 -0.66684 -0.64079 -0.59660 -0.58526 -0.57933 -0.57628 -0.53726 -0.51420 -0.49222 -0.48226 -0.47597 -0.46188 -0.45280 -0.44540 -0.43138 -0.41862 -0.41422 -0.40530 -0.40338 -0.39296 -0.39045 -0.37996 -0.37574 -0.36817 -0.36073 -0.35444 -0.35189 -0.33783 -0.32868 -0.30936 -0.30480 -0.29309 -0.26158 -0.25118 -0.24441 -0.24307 -0.23360 -0.22630 -0.19651 -0.18692 -0.07725 -0.06763 -0.05724 -0.04486 -0.02915 -0.00644 0.04087 0.05376 0.06416 0.09419 0.09817 0.10134 0.10540 0.10771 0.11379 0.12174 0.12497 0.12659 0.13352 0.14021 0.15457 0.16296 0.17855 0.18167 0.18460 0.18971 0.19515 0.20077 0.22149 0.22944 0.23453 0.23575 0.24119 0.24704 0.25544 0.26135 0.26263 0.27428 0.28051 0.28931 0.29528 0.30257 0.30680 0.31111 0.31485 0.32002 0.32697 0.32847 0.33270 0.33859 0.34425 0.35601 0.35749 0.36550 0.36985 0.37474 0.38619 0.39764 0.40433 0.41257 0.41587 0.42469 0.43433 0.44584 0.47160 0.47695 0.48095 0.49033 0.50443 0.50746 0.51766 0.52490 0.54284 0.54642 0.56750 0.57806 0.58174 0.58831 0.60021 0.60416 0.62592 0.63746 0.65086 0.66434 0.67524 0.68347 0.69462 0.70041 0.71752 0.71958 0.74234 0.74336 0.76787 0.80413 0.82012 0.84366 0.84925 0.85795 0.87419 0.89638 0.90443 0.92141 0.93662 0.94801 0.96107 0.96821 1.00100 1.00156 1.03120 1.04223 1.05163 1.05833 1.08490 1.10455 1.11474 1.14076 1.15406 1.16992 1.17939 1.20446 1.22427 1.23645 1.25466 1.29938 1.36870 1.40597 1.44897 1.48354 1.50841 1.56301 1.94072 5.86652 5.88884 5.91592 8.82698 22.24627 22.35967 22.46473 22.50224 22.50665 22.52422 22.54645 22.57967 22.60232 22.61100 22.64769 22.72816 22.74278 31.47646 31.48830 31.52849 31.56002 31.57180 52.97910 217.73377 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F N N N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.046647 -0.178101 -0.165798 -0.089791 -0.046854 -0.362314 -0.066279 -0.513384 0.165214 -0.101241 0.376372 -0.216943 0.185977 -0.257079 0.221613 -0.240201 -0.378028 -0.378874 -0.182424 -0.601864 0.279307 0.264436 0.276445 0.335476 0.263133 0.265191 0.240931 0.244873 0.249279 0.249653 0.207924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl F N N N N N C C C C C C C C C C C C C -0.046647 -0.178101 -0.165798 -0.089791 -0.046854 -0.026838 -0.066279 0.030359 0.165214 -0.101241 0.376372 0.059502 0.185977 -0.257079 0.221613 0.022931 -0.112837 -0.137943 0.062450 0.104992 0.00000 -1.16325430e+00 -2.33753556e-01 -8.97560070e-01 2.55918963e+02 1.46291896e+01 1.66429371e+02 6.56887992e+00 7.00799449e+00 1.31732167e+02 -18.7931 -5.9342 -2.6054 0.0004 0.0012 0.0015 6.2760 13.8779 21.0528 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 -17.7861 13.6369 21.0067 40.7352 74.4739 99.6856 116.1392 153.3941 178.5200 185.7156 212.9436 249.7859 259.7022 287.8674 309.2313 318.5886 358.4249 380.2064 452.3411 495.4081 497.5950 514.6827 533.3881 549.9132 554.6480 573.9722 623.3566 642.2504 648.1103 667.1181 698.6891 717.7819 766.3995 788.9359 791.0112 801.4705 818.4137 838.5929 850.3225 886.9018 928.4835 954.8540 957.9065 968.1794 1057.5129 1072.7117 1086.6405 1117.6922 1123.8273 1143.5227 1167.0321 1176.7018 1202.9983 1211.1076 1227.0966 1246.7114 1298.9113 1302.5523 1313.4135 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