Gaussian 09 GINC-KIMIK2022 CBGUSER 000035576 EM64L-G09RevD.01 5-May-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 272.4747999999999 0 1 AuxInfo=1/0/N:11,16,9,8,10,14,13,12,15,1,2,3,7,6,5,4/E:(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:28ClClClON2N2N2CCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30118.inp" -scrdir="/scratch/" chk=000035576.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 000035576 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 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 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 (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 1 2 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 14 16 16 16 15 15 15 10 12 12 13 12 14 13 14 9 10 17 18 11 19 20 21 22 23 24 25 15 16 26 27 28 1.8107 1.8085 1.8098 1.4209 1.3708 1.3448 1.3427 1.345 1.3428 1.3427 1.3428 1.5261 1.522 1.0972 1.0974 1.5204 1.0962 1.0962 1.0973 1.0973 1.0946 1.0947 1.0945 1.4908 1.4909 1.0945 1.0946 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 12 13 9 9 9 10 10 17 8 8 8 11 11 19 4 4 4 8 8 21 9 9 9 23 23 24 4 4 5 5 5 7 6 6 7 1 1 1 2 2 3 14 14 14 26 26 27 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 14 14 10 17 18 17 18 18 11 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 5 6 6 7 15 15 7 16 16 2 3 13 3 13 13 26 27 28 27 28 28 116.8204 113.5462 113.5402 113.3688 111.6716 110.2756 110.2171 109.4386 109.2365 105.8276 111.4972 109.8985 109.8547 109.0339 109.2351 107.2185 108.8503 109.8746 110.0416 109.4413 109.2771 109.3393 111.0098 110.9853 110.2643 108.3129 108.0802 108.0824 116.8923 116.8268 126.2809 126.6333 116.6733 116.6934 126.6305 116.6693 116.7002 105.5669 107.8664 110.8304 105.7837 115.7407 110.6122 110.5047 111.079 109.7578 108.071 108.7835 108.5815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 13 13 12 12 14 14 12 12 14 14 13 13 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 5 5 5 7 7 7 6 6 6 7 7 7 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 12 12 12 12 13 13 12 12 14 14 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 8 21 22 5 6 4 6 7 15 4 5 7 16 5 15 6 16 11 19 20 11 19 20 11 19 20 4 21 22 4 21 22 4 21 22 23 24 25 23 24 25 23 24 25 1 2 3 1 2 3 26 27 28 26 27 28 -179.1863 60.9858 -59.4587 -0.038 179.998 -179.9877 -0.0276 0.0303 179.989 179.9783 0.0181 -0.0092 -179.9863 -0.0229 -179.9817 0.0114 179.9884 178.236 57.2166 -60.5205 -59.8554 179.1251 61.3881 56.6253 -64.3941 177.8688 -179.3457 -59.2494 60.453 58.2647 178.3611 -61.9366 -57.17 62.9263 -177.3713 -60.3433 60.1746 179.9091 61.1793 -178.3027 -58.5682 178.0532 -61.4288 58.3056 -119.9699 0.176 120.4389 59.993 -179.861 -59.5982 40.3017 160.2406 -79.6722 -139.6776 -19.7387 100.3484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7324 LenP2D= 22497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.33D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00406 0.00475 0.00495 0.00856 0.00887 0.01376 0.01608 0.01811 0.02078 0.02423 0.02443 0.02449 0.03501 0.03644 0.03734 0.04667 0.04880 0.04920 0.05497 0.05569 0.05608 0.07130 0.07574 0.08135 0.08306 0.10608 0.11017 0.12023 0.12058 0.12173 0.13536 0.15895 0.15998 0.16003 0.16015 0.16075 0.16131 0.18765 0.21823 0.21968 0.22139 0.23676 0.24999 0.25000 0.25000 0.25000 0.25081 0.25090 0.25312 0.25418 0.25498 0.27182 0.28317 0.29943 0.30287 0.30546 0.32301 0.33524 0.33981 0.33986 0.34019 0.34101 0.34108 0.34141 0.34272 0.34283 0.34288 0.34312 0.34345 0.34630 0.35149 0.49073 0.51664 0.54056 0.56362 0.56561 0.57598 0.58516 RFO step: Lambda=-7.67997558D-07. 1 2 3 0.00105438 0.00000168 0.00000000 0.00000096 0.00000077 0.00000077 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 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 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 3.52456 3.48841 3.52451 2.84111 2.56942 2.59836 2.55990 2.57974 2.58398 2.56915 2.60336 2.92613 2.88453 2.09085 2.09085 2.91674 2.09533 2.09532 2.08821 2.08814 2.08995 2.08998 2.08791 2.90269 2.83594 2.08199 2.07823 2.09124 2.05583 1.99266 2.01049 2.00910 1.94344 1.91678 1.91686 1.90857 1.90864 1.86798 1.95729 1.91148 1.91140 1.91159 1.91160 1.85783 1.85598 1.88992 1.89035 1.96662 1.96690 1.89111 1.93745 1.93735 1.94272 1.87914 1.88230 1.88229 2.07691 2.01800 2.18826 2.20008 2.06354 2.01957 2.16577 2.05714 2.06020 1.89690 1.90137 1.89983 1.89674 1.96763 1.90047 1.92620 1.92670 1.91422 1.93552 1.86932 1.89061 -3.13744 1.02805 -1.01920 -0.00162 -3.13864 -3.14078 -0.00424 0.00354 -3.14022 3.14030 0.00361 -0.00209 3.12663 -0.00229 3.14142 0.00147 -3.12723 3.14077 1.01476 -1.01646 -1.02578 3.13140 1.10018 1.02399 -1.10201 -3.13323 3.14096 -1.07436 1.07242 1.01954 3.08741 -1.04900 -1.02067 1.04720 -3.08921 -1.04616 1.04322 3.14008 1.07979 -3.11402 -1.01715 3.11117 -1.08263 1.01423 -2.09700 0.00912 2.11549 1.04265 -3.13442 -1.02805 0.67831 2.82416 -1.37713 -2.47536 -0.32951 1.75239 0.00000 0.00005 -0.00004 -0.00002 0.00020 -0.00022 0.00015 -0.00008 -0.00003 0.00005 -0.00014 0.00000 0.00008 0.00004 0.00004 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00006 0.00004 0.00001 0.00004 -0.00002 0.00003 0.00004 0.00007 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00005 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00009 0.00005 0.00004 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00005 0.00008 -0.00009 -0.00012 0.00007 -0.00001 -0.00005 0.00009 -0.00009 0.00006 -0.00001 -0.00002 0.00003 -0.00001 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00007 0.00000 0.00002 -0.00001 -0.00007 -0.00005 -0.00007 0.00013 -0.00006 -0.00023 -0.00008 0.00008 -0.00004 0.00001 -0.00006 0.00008 0.00013 -0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00004 0.00012 0.00012 -0.00002 -0.00004 0.00001 -0.00023 0.00006 -0.00009 0.00030 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00004 0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00013 -0.00003 0.00016 -0.00030 0.00021 0.00009 -0.00013 -0.00005 0.00016 0.00000 -0.00017 -0.00013 0.00001 0.00044 -0.00016 0.00007 0.00000 0.00012 -0.00004 -0.00010 -0.00006 0.00010 0.00014 0.00010 0.00069 -0.00082 -0.00118 0.00050 0.00000 -0.00035 0.00071 -0.00092 0.00088 -0.00061 -0.00001 0.00032 -0.00046 0.00104 -0.00009 -0.00009 -0.00008 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 0.00006 -0.00001 0.00004 0.00004 -0.00002 0.00003 0.00004 -0.00002 0.00003 -0.00006 -0.00003 -0.00005 -0.00007 -0.00005 -0.00006 -0.00004 -0.00002 -0.00003 -0.00020 -0.00001 0.00017 -0.00051 -0.00032 -0.00013 0.00078 0.00078 0.00079 -0.00062 -0.00062 -0.00061 -0.00006 -0.00018 -0.00021 0.00049 0.00053 -0.00054 0.00031 -0.00027 -0.00019 0.00000 -0.00054 0.00005 0.00024 0.00014 0.00014 0.00013 -0.00001 0.00000 -0.00012 -0.00008 0.00003 0.00002 0.00013 -0.00061 -0.00002 0.00005 0.00019 -0.00014 0.00026 0.00023 0.00037 -0.00023 0.00014 0.00003 -0.00001 0.00010 0.00010 -0.00038 -0.00005 0.00007 0.00011 -0.00013 -0.00012 0.00014 0.00005 0.00016 0.00014 -0.00036 -0.00047 0.00050 0.00001 0.00003 0.00005 0.00009 -0.00010 -0.00008 0.00036 0.00007 -0.00042 -0.00005 -0.00020 0.00024 0.00011 0.00014 -0.00025 0.00003 0.00052 -0.00009 0.00005 -0.00073 0.00025 -0.00029 -0.00002 0.00010 -0.00067 0.00075 0.00016 -0.00136 -0.00105 -0.00181 0.00128 -0.00112 -0.00166 0.00100 0.00018 -0.00134 0.00111 -0.00147 0.00084 0.00014 -0.00072 0.00077 0.00016 0.00086 0.00050 0.00066 0.00039 0.00074 0.00089 0.00062 0.00029 0.00045 0.00018 0.00020 0.00022 0.00025 0.00000 0.00002 0.00005 0.00034 0.00037 0.00040 0.00045 0.00060 0.00054 0.00041 0.00055 0.00050 0.00043 0.00057 0.00052 0.00248 0.00199 0.00176 0.00112 0.00063 0.00040 0.00017 -0.00089 -0.00064 -0.00049 -0.00154 -0.00129 -0.00013 -0.00005 -0.00027 0.00026 0.00045 -0.00046 0.00026 -0.00025 -0.00025 0.00008 -0.00042 0.00000 0.00021 0.00011 0.00012 0.00012 -0.00003 -0.00003 -0.00010 -0.00007 0.00000 0.00000 0.00009 -0.00049 0.00011 0.00003 0.00015 -0.00013 0.00004 0.00029 0.00028 0.00007 0.00013 0.00004 -0.00001 0.00012 0.00010 -0.00039 -0.00007 0.00006 0.00009 -0.00012 -0.00010 0.00015 0.00005 0.00011 0.00016 -0.00037 -0.00047 0.00055 0.00003 0.00006 0.00002 0.00009 -0.00011 -0.00009 0.00023 0.00004 -0.00027 -0.00035 0.00001 0.00033 -0.00002 0.00009 -0.00009 0.00003 0.00035 -0.00022 0.00006 -0.00029 0.00009 -0.00021 -0.00002 0.00023 -0.00071 0.00065 0.00011 -0.00126 -0.00091 -0.00171 0.00197 -0.00195 -0.00284 0.00150 0.00018 -0.00168 0.00182 -0.00239 0.00172 -0.00047 -0.00073 0.00109 -0.00029 0.00190 0.00041 0.00057 0.00030 0.00067 0.00083 0.00056 0.00021 0.00037 0.00010 0.00025 0.00021 0.00029 0.00004 0.00000 0.00008 0.00038 0.00035 0.00043 0.00039 0.00056 0.00050 0.00034 0.00050 0.00044 0.00039 0.00056 0.00049 0.00228 0.00199 0.00193 0.00061 0.00031 0.00026 0.00095 -0.00011 0.00015 -0.00111 -0.00216 -0.00191 3.52443 3.48835 3.52423 2.84137 2.56987 2.59790 2.56016 2.57948 2.58372 2.56923 2.60294 2.92612 2.88475 2.09096 2.09096 2.91685 2.09529 2.09529 2.08811 2.08808 2.08995 2.08998 2.08800 2.90220 2.83605 2.08202 2.07838 2.09112 2.05586 1.99295 2.01077 2.00917 1.94356 1.91682 1.91684 1.90869 1.90874 1.86759 1.95722 1.91154 1.91149 1.91147 1.91150 1.85798 1.85603 1.89003 1.89050 1.96625 1.96643 1.89166 1.93748 1.93741 1.94274 1.87923 1.88219 1.88220 2.07714 2.01805 2.18800 2.19972 2.06356 2.01990 2.16575 2.05723 2.06011 1.89693 1.90172 1.89961 1.89680 1.96734 1.90056 1.92599 1.92667 1.91444 1.93481 1.86996 1.89072 -3.13870 1.02714 -1.02090 0.00036 -3.14059 3.13956 -0.00274 0.00372 3.14129 -3.14106 0.00122 -0.00037 3.12616 -0.00302 -3.14068 0.00118 -3.12533 3.14118 1.01533 -1.01615 -1.02511 3.13223 1.10075 1.02420 -1.10165 -3.13313 3.14121 -1.07415 1.07271 1.01957 3.08741 -1.04892 -1.02028 1.04755 -3.08878 -1.04577 1.04378 3.14058 1.08012 -3.11351 -1.01671 3.11156 -1.08207 1.01473 -2.09472 0.01111 2.11742 1.04326 -3.13410 -1.02779 0.67926 2.82405 -1.37698 -2.47646 -0.33167 1.75049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000047 0.005776 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.430740e-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 1 2 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 14 16 16 16 15 15 15 10 12 12 13 12 14 13 14 9 10 17 18 11 19 20 21 22 23 24 25 15 16 26 27 28 1.8651 1.846 1.8651 1.5035 1.3597 1.375 1.3546 1.3651 1.3674 1.3595 1.3776 1.5484 1.5264 1.1064 1.1064 1.5435 1.1088 1.1088 1.105 1.105 1.106 1.106 1.1049 1.536 1.5007 1.1017 1.0998 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 10 12 12 13 9 9 9 10 10 17 8 8 8 11 11 19 4 4 4 8 8 21 9 9 9 23 23 24 4 4 5 5 5 7 6 6 7 1 1 1 2 2 3 14 14 14 26 26 27 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 14 14 10 17 18 17 18 18 11 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 5 6 6 7 15 15 7 16 16 2 3 13 3 13 13 26 27 28 27 28 28 117.7903 114.1712 115.1926 115.113 111.3507 109.8234 109.8279 109.3533 109.357 107.0274 112.1443 109.52 109.515 109.5258 109.5263 106.4459 106.34 108.2846 108.3088 112.6793 112.6949 108.3528 111.0078 111.0022 111.3097 107.6667 107.8476 107.8474 118.9982 115.623 125.3782 126.055 118.2323 115.7126 124.0895 117.8657 118.0409 108.6844 108.9407 108.852 108.6752 112.7367 108.889 110.363 110.3917 109.6765 110.8971 107.1041 108.3242 -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 = -0.0001|-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 = 0.0001|-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 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 12 12 12 10 10 13 13 12 12 14 14 12 12 14 14 13 13 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 5 5 5 7 7 7 6 6 6 7 7 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 10 10 10 12 12 12 12 13 13 12 12 14 14 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 8 21 22 5 6 4 6 7 15 4 5 7 16 5 15 6 16 11 19 20 11 19 20 11 19 20 4 21 22 4 21 22 4 21 22 23 24 25 23 24 25 23 24 25 1 2 3 1 2 3 26 27 28 26 27 -179.7623 58.9028 -58.3957 -0.0925 -179.831 180.0463 -0.2429 0.2029 180.0788 -180.0738 0.2068 -0.1199 179.1427 -0.1314 -180.0101 0.0843 -179.1771 179.9527 58.1414 -58.2387 -58.7728 179.4159 63.0358 58.6705 -63.1408 -179.5209 179.9635 -61.5562 61.4449 58.4151 176.8954 -60.1035 -58.4799 60.0004 -176.9985 -59.9408 59.7718 179.9135 61.8672 -178.4201 -58.2785 178.2571 -62.0303 58.1114 -120.1493 0.5226 121.2085 59.7393 -179.5888 -58.9029 38.8644 161.8124 -78.9035 -141.8275 -18.8795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 272.4747999999999 AuxInfo=1/0/N:11,16,9,8,10,14,13,12,15,1,2,3,7,6,5,4/E:(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:28ClClClON2N2N2CCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882167 0.000000 2.926538 2.885620 0.000000 5.902611 4.955095 5.902905 0.000000 3.718318 2.910847 3.718230 2.314121 0.000000 5.104277 5.218008 5.099016 2.313445 2.399563 0.000000 3.125451 4.036433 3.116233 4.056459 2.399483 2.399579 0.000000 7.566171 5.926262 7.562246 2.394310 4.129805 4.703140 6.294374 0.000000 8.158247 6.142941 8.162432 3.756159 5.023775 6.055191 7.356902 1.526136 0.000000 6.080171 4.535583 6.083423 1.420880 2.621056 3.598691 4.866064 1.521973 2.522103 0.000000 9.644426 7.656037 9.656022 4.912145 6.460072 7.219431 8.737976 2.518180 1.520381 3.872878 0.000000 4.762902 4.251623 4.760878 1.370793 1.344791 1.344951 2.685666 3.674421 4.893589 2.378149 6.171971 0.000000 2.724125 2.799152 2.719858 3.503681 1.342739 2.681085 1.342743 5.468164 6.349467 3.963335 7.798101 2.248139 0.000000 4.342347 5.037410 4.334091 3.503304 2.681062 1.342807 1.342815 5.885384 7.141679 4.625511 8.397996 2.248252 2.244208 0.000000 1.810663 1.808534 1.809806 4.726949 2.413028 4.171905 2.413291 6.359611 6.968632 4.843446 8.476921 3.616295 1.490820 3.613107 0.000000 5.279582 6.402830 5.269332 4.726350 4.171954 2.413094 2.413501 7.115643 8.458636 5.974195 9.630907 3.616477 3.613213 1.490892 4.826768 0.000000 8.174805 6.522488 7.846507 2.630529 4.553314 4.795032 6.560261 1.097193 2.166437 2.152140 2.768930 3.929650 5.850143 6.028143 6.832838 7.157828 0.000000 7.869842 6.542680 8.180422 2.618927 4.560744 4.788354 6.565340 1.097371 2.165830 2.149689 2.742776 3.927551 5.859197 6.026659 6.847358 7.153126 1.750667 0.000000 7.765818 5.804119 8.095431 4.049716 4.997431 6.261822 7.352265 2.160933 1.096229 2.746291 2.144850 5.043942 6.274022 7.257962 6.757493 8.619766 3.072335 2.529203 0.000000 8.117579 5.828410 7.797105 4.072485 5.024392 6.285205 7.378376 2.160349 1.096192 2.771687 2.147399 5.068774 6.300784 7.282647 6.784256 8.643521 2.509635 3.071347 1.764876 0.000000 5.557685 4.095905 6.017979 2.069570 2.586623 3.931287 4.866631 2.152268 2.754599 1.097318 4.154913 2.675191 3.856117 4.802766 4.556401 6.196024 3.058533 2.495037 2.522781 3.114001 0.000000 5.990664 4.068947 5.544155 2.071617 2.567746 3.926587 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10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74387 1.22397 0.97484 1.01088 1.09449 0.90700 1.79580 1.80313 1.78832 0.22777 0.22701 0.22856 0.83616 0.93164 0.73926 0.78052 0.93147 0.60222 0.74387 1.22397 0.97496 1.01036 1.09671 0.89705 1.79502 1.78879 1.80344 0.22783 0.22844 0.22704 0.82635 0.74647 0.93492 0.72560 0.65307 0.93462 0.74387 1.22397 0.97484 1.01087 1.09456 0.90690 1.79566 1.80319 1.78840 0.22778 0.22700 0.22854 0.83438 0.93247 0.74048 0.77763 0.93195 0.60384 1.13229 0.85936 0.95075 0.86589 1.01288 1.17628 1.26797 0.16946 0.30216 0.43296 1.15969 0.83026 0.89096 0.71382 1.00815 1.07818 0.87883 0.02855 0.14220 0.29910 1.15973 0.83024 0.89517 0.72768 0.96859 1.11294 0.86873 -0.07979 0.20371 0.27204 1.15975 0.83021 0.89669 0.72062 1.15227 0.93304 0.86522 0.26609 -0.14494 0.27102 1.17424 0.81418 0.72576 0.60594 0.85430 0.89493 0.93765 0.04305 0.12637 0.20852 1.17424 0.81430 0.72562 0.58830 0.86897 0.88246 0.92886 0.04943 0.13158 0.18599 1.17432 0.81414 0.74973 0.59484 0.86322 0.77514 0.98508 0.04021 0.05937 0.22266 1.17421 0.81435 0.72662 0.67202 0.87519 0.92290 0.92656 0.13382 0.21955 0.22628 1.17433 0.81418 0.78982 0.23102 0.83744 0.91120 0.79931 0.01503 0.23488 0.17025 1.17435 0.81409 0.78216 0.22342 0.89228 0.90867 0.77452 0.12167 -0.21521 0.21364 1.17445 0.81405 0.79136 0.30492 0.89621 0.92945 0.72151 0.11486 0.05080 0.19328 1.17461 0.81361 0.69065 1.19363 0.81002 0.88300 0.78819 0.20378 0.21187 0.15855 1.17413 0.81427 0.72871 0.69758 0.92746 0.89737 0.93922 0.18899 0.16697 0.21314 0.51601 0.26979 0.51584 0.27143 0.51857 0.28139 0.51857 0.27978 0.51696 0.26129 0.51686 0.26102 0.51509 0.27044 0.51508 0.27058 0.51555 0.26290 0.50795 0.24146 0.50871 0.23782 0.50731 0.24055 1.9385 0.7618 0.0429 2.0833 -112.2479 -119.0538 -112.7213 -11.0900 -0.0648 0.0949 2.4264 -4.3794 1.9530 -11.0900 -0.0648 0.0949 154.5796 143.8241 0.7753 20.5018 56.4816 -0.0983 35.5477 47.7819 0.0255 -0.5779 -6140.1407 -2329.4480 -447.9247 -314.4914 4.7334 -355.6393 -2.0083 -1.6310 2.5283 -1370.8795 -1062.3726 -456.2546 0.9542 -2.1955 -77.3848 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 0 272.4747999999999 AuxInfo=1/0/N:11,16,9,8,10,14,13,12,15,1,2,3,7,6,5,4/E:(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:28ClClClON2N2N2CCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015339 0.000000 3.035695 3.015145 0.000000 6.001626 5.031921 6.012324 0.000000 3.792312 2.934829 3.801701 2.356264 0.000000 5.159210 5.278011 5.160566 2.306015 2.434692 0.000000 3.143528 4.078207 3.135716 4.081599 2.418938 2.424720 0.000000 7.759921 6.094459 7.775046 2.425208 4.226908 4.721877 6.373743 0.000000 8.461821 6.408517 8.479966 3.826036 5.185794 6.126061 7.511345 1.548439 0.000000 6.269828 4.653196 6.286052 1.503450 2.730190 3.685936 4.983736 1.526429 2.539428 0.000000 9.964021 7.949574 9.981423 4.990131 6.632409 7.280430 8.889391 2.565486 1.543471 3.917179 0.000000 4.847353 4.304795 4.853384 1.359680 1.374992 1.365137 2.722256 3.701999 4.974211 2.452603 6.255435 0.000000 2.772995 2.821154 2.773604 3.547261 1.354639 2.722819 1.359534 5.573433 6.530708 4.084191 7.986015 2.291506 0.000000 4.391827 5.125234 4.386515 3.534809 2.745726 1.367382 1.377639 5.954855 7.277360 4.759503 8.519975 2.307048 2.309978 0.000000 1.865115 1.845986 1.865089 4.837683 2.482555 4.258532 2.453527 6.551396 7.249991 5.025031 8.773000 3.713827 1.536039 3.706676 0.000000 5.324565 6.500678 5.304018 4.763653 4.246366 2.457671 2.468574 7.176178 8.580798 6.112484 9.729536 3.685841 3.688747 1.500716 4.921388 0.000000 8.339492 6.671195 8.022810 2.637749 4.627025 4.780168 6.606184 1.106429 2.187199 2.161837 2.803853 3.931167 5.927661 6.058584 6.998066 7.173822 0.000000 8.011860 6.679650 8.355223 2.638355 4.630237 4.781291 6.609055 1.106429 2.187258 2.161884 2.803114 3.933924 5.931424 6.060549 7.002441 7.179635 1.779136 0.000000 8.105103 6.096397 8.450114 4.137025 5.181552 6.362828 7.540416 2.185053 1.108799 2.769270 2.180766 5.149105 6.484040 7.429114 7.067617 8.782383 3.100662 2.540884 0.000000 8.429848 6.088703 8.123436 4.137016 5.179711 6.362417 7.538777 2.184987 1.108796 2.769965 2.180771 5.147635 6.481663 7.428115 7.064595 8.778097 2.540041 3.100661 1.776229 0.000000 5.725716 4.189855 6.200179 2.126953 2.660978 3.997604 4.957816 2.202685 2.837290 1.105035 4.270605 2.722990 3.946599 4.915715 4.708783 6.318891 3.103774 2.538456 2.612618 3.164839 0.000000 6.178818 4.175427 5.740817 2.127239 2.655561 3.997344 4.954528 2.202850 2.836622 1.104998 4.270743 2.719851 3.941131 4.914192 4.702015 6.313292 2.539265 3.103939 3.162459 2.612619 1.791946 0.000000 10.198265 8.436441 10.476942 5.140523 6.936300 7.365167 9.103340 2.829873 2.197576 4.242736 1.105953 6.439029 8.280509 8.640126 9.151614 9.779439 3.166187 2.615177 2.545422 3.107014 4.486814 4.831023 0.000000 10.459142 8.430894 10.213420 5.139027 6.934084 7.363205 9.100863 2.828460 2.197518 4.242266 1.105969 6.436540 8.277816 8.637808 9.148824 9.773905 2.614406 3.162832 3.107006 2.546419 4.830478 4.487883 1.785694 0.000000 10.552457 8.364959 10.570883 5.939570 7.381186 8.244425 9.711392 3.530330 2.200573 4.733705 1.104874 7.148301 8.721372 9.441198 9.371143 10.701367 3.819260 3.819472 2.526340 2.525291 4.962808 4.962034 1.786867 1.786877 0.000000 6.008548 7.207380 6.306054 4.831247 4.749950 2.636340 3.305993 7.164559 8.629789 6.261442 9.669510 3.958194 4.403798 2.148637 5.723731 1.101740 7.161844 7.006628 8.831578 8.955311 6.463163 6.633470 9.600746 9.713459 10.681953 0.000000 4.972541 6.608076 5.140740 5.628478 4.742696 3.355181 2.564725 8.051231 9.401439 6.891031 10.614148 4.442390 3.908764 2.147496 4.881229 1.099754 8.126045 8.060798 9.519387 9.575178 6.976292 7.053053 10.668518 10.717050 11.554563 1.813189 0.000000 6.065711 6.983409 5.506599 5.102329 4.728555 2.893891 3.062215 7.461507 8.881073 6.465042 9.983300 4.113847 4.223691 2.143637 5.432113 1.106638 7.301409 7.553084 9.203319 8.998659 6.831383 6.551104 10.099336 9.910446 10.967536 1.776414 1.788675 0.000000 0.5067589 0.1930724 0.1542392 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7274 LenP2D= 22279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.65D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1968.42464352554 -1968.23099114075 0.193652384788 -1968.66810009181 -0.437108951064 -1968.65575752359 0.012342568222 -1968.74794753754 -0.092190013952 -1968.75508291125 -0.007135373707 -1968.75602083400 -0.000937922749 -1968.75618473199 -0.000163897987 -1968.75620720078 -0.000022468791 -1968.75621032695 -0.000003126167 -1968.75621915566 -0.000008828712 -1968.75621941017 -0.000000254517 -1968.75621937025 0.000000039922 -1968.75621961777 -0.000000247517 -1968.75621963145 -0.000000013682 -1968.75621963287 -0.000000001417 -1968.75621963291 -0.000000000042 -1968.75621963290 0.000000000008 -1968.75621963 18 1.963314682881e+03 -7.592697695946e+03 2.190017182609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.62667010e-01 2.99720182e-01 1.68750426e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015383496 0.004473719 -0.023349348 0.023116709 -0.011203663 0.000342207 -0.015531753 0.004119629 0.023396771 -0.023883746 0.034251640 0.000240365 -0.002965090 -0.013208492 -0.000539834 0.014815722 0.007325928 0.000261052 -0.010991197 -0.016054469 0.000252427 -0.004687627 0.007091220 -0.000554766 -0.001521439 0.001348552 -0.000061383 0.026140198 -0.026322728 0.000476860 0.004666439 -0.002555448 0.000313616 0.031820663 0.006568792 0.000608725 0.005617469 -0.011156917 0.000381272 -0.019765124 0.036187120 -0.002323945 -0.007304527 -0.018359755 -0.000116869 -0.004971792 0.003099868 -0.006367456 0.001426091 0.002773641 0.006114659 0.001666538 0.002881564 -0.006001675 -0.003050734 -0.005126769 -0.005577742 -0.002693590 -0.005185356 0.005561997 -0.003657717 -0.005593524 -0.002685075 -0.004100800 -0.005592651 0.002438980 0.002449748 0.004169909 -0.005299326 0.002743235 0.004160720 0.005137899 0.005975233 -0.004540858 -0.000054154 0.004298027 0.004939150 0.000012720 -0.003958370 -0.003128142 0.001206351 -0.000269071 0.004637321 0.006185672 0.036187120 0.011090435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1968.77242070655 -1968.77244721322 -0.000026506674 -1968.77244324813 0.000003965089 -1968.77244820725 -0.000004959120 -1968.77244830671 -0.000000099452 -1968.77244833273 -0.000000026026 -1968.77244833414 -0.000000001412 -1968.77244833431 -0.000000000162 -1968.77244833433 -0.000000000024 -1968.77244833 9 1.962231886802e+03 -7.532312762459e+03 2.160677827111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 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 -100.726622 -100.725324 -100.725270 -18.827600 -14.044112 -14.034323 -14.034271 -10.088248 -10.056115 -10.028814 -10.013601 -9.967224 -9.908980 -9.906889 -9.906671 -9.890895 -9.205354 -9.203904 -9.203847 -7.032266 -7.030756 -7.030705 -7.017021 -7.016521 -7.015659 -7.015606 -7.015213 -7.015149 -1.026409 -0.964729 -0.879066 -0.855616 -0.840844 -0.766655 -0.765484 -0.739829 -0.705325 -0.680370 -0.664407 -0.610957 -0.574525 -0.563829 -0.540560 -0.530557 -0.496292 -0.465208 -0.456331 -0.445925 -0.425924 -0.423672 -0.403641 -0.401485 -0.389322 -0.381005 -0.365245 -0.364128 -0.350053 -0.337666 -0.326667 -0.325171 -0.307633 -0.305935 -0.304686 -0.304131 -0.303727 -0.293552 -0.293264 -0.282189 -0.279359 -0.267256 -0.258784 -0.238732 -0.237058 -0.121141 -0.092541 -0.091601 -0.047853 -0.027115 0.030716 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8.683424 8.734562 22.375539 22.403242 22.414833 22.479764 22.515358 22.561190 22.614337 22.627617 22.652852 31.446708 31.512105 31.519397 41.504086 217.484457 217.560862 217.620173 137.016875 137.016935 137.016935 29.115287 22.044287 22.044522 22.044561 15.960952 15.955977 15.955357 15.956710 15.958689 15.954638 15.957385 15.958788 15.957674 21.398284 21.398417 21.398428 20.477947 20.478267 20.478268 20.498013 20.498710 20.498079 20.498081 20.498694 20.498706 2.362990 1.984956 2.062453 2.196514 2.310539 3.130097 3.150759 1.458592 1.641891 1.670309 1.930291 1.708201 1.785113 2.158554 1.620992 1.356583 1.837580 1.236929 1.779305 1.347044 1.539162 2.066530 1.082857 1.354534 1.465850 1.116566 1.241248 1.142698 1.483715 2.029605 1.953167 1.220463 1.545794 1.998075 1.788317 1.789289 1.829956 1.060887 2.357914 2.430869 2.488389 2.627755 2.143538 2.099338 1.994270 2.080408 3.038368 1.991644 2.695378 2.492985 2.287683 2.372198 1.209709 1.036714 1.186610 2.106612 1.120170 1.246174 1.672247 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57.380879 57.405732 57.387671 57.390841 57.372575 80.075848 80.069282 80.069725 105.844948 561.698691 561.781281 561.847627 1.962231886802D+03 PT1117.700S Fri May 5 13:06:05 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 Cl Cl Cl O N N N C C C C C C C C C H H H H H H H H H H H H 0.153108 0.161488 0.153673 -0.170011 -0.029754 0.040966 0.050039 -0.384932 -0.349753 -0.278715 -0.691505 0.022567 0.310405 0.009115 -0.927909 -0.747837 0.214200 0.212730 0.200038 0.201644 0.221746 0.222119 0.214468 0.214340 0.221555 0.250597 0.253477 0.252140 0.00000 -14.03432 -14.03427 -10.08825 -10.05612 -10.02881 -10.01360 -9.96722 -9.90898 -9.90689 -9.90667 -9.89090 -9.20535 -9.20390 -9.20385 -7.03227 -7.03076 -7.03070 -7.01702 -7.01652 -7.01566 -7.01561 -7.01521 -7.01515 -1.02641 -0.96473 -0.87907 -0.85562 -0.84084 -0.76666 -0.76548 -0.73983 -0.70532 -0.68037 -0.66441 -0.61096 -0.57453 -0.56383 -0.54056 -0.53056 -0.49629 -0.46521 -0.45633 -0.44592 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -100.72662 -100.72532 -100.72527 -18.82760 -14.04411 -14.03432 -14.03427 -10.08825 -10.05612 -10.02881 -10.01360 -9.96722 -9.90898 -9.90689 -9.90667 -9.89090 -9.20535 -9.20390 -9.20385 -7.03227 -7.03076 -7.03070 -7.01702 -7.01652 -7.01566 -7.01561 -7.01521 -7.01515 -1.02641 -0.96473 -0.87907 -0.85562 -0.84084 -0.76666 -0.76548 -0.73983 -0.70532 -0.68037 -0.66441 -0.61096 -0.57453 -0.56383 -0.54056 -0.53056 -0.49629 -0.46521 -0.45633 -0.44592 -0.42592 -0.42367 -0.40364 -0.40148 -0.38932 -0.38100 -0.36525 -0.36413 -0.35005 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0.04245 -0.01282 0.22860 0.01290 -0.09137 -0.09983 -0.08335 -0.16799 -0.20573 0.24245 -0.13771 -0.01946 0.18997 -0.34169 0.18938 -0.26777 -0.26762 -0.05626 -0.04136 -0.21130 0.15287 0.22496 0.41374 -0.27200 0.04117 0.04210 0.04688 -0.12627 0.04320 -0.21338 0.00666 -0.02347 -0.26869 0.05924 0.19700 0.32965 0.07233 -0.03045 -0.06256 -0.09046 -0.17060 0.21898 0.19509 -0.04817 0.04320 -0.19231 -1.13107 -0.93405 0.17927 -0.01972 -0.21497 0.12276 -0.14086 -0.29424 -0.17830 -1.27635 1.22513 0.38409 -0.10513 0.62510 -0.00719 0.06101 1.23695 -0.17201 -0.94837 0.28104 0.56259 0.16842 0.15138 0.30342 -0.15793 -0.11199 -0.01106 0.00817 -0.00219 0.03977 -0.00689 0.00785 -0.00069 -0.00600 0.00547 -0.07666 -0.01098 0.02558 -0.08792 -0.01457 -0.06809 0.00324 0.01606 -0.00045 -0.11919 -0.00448 0.00405 0.00550 -0.00329 -0.00542 -0.01181 -0.01525 -0.00229 0.00493 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74388 1.22396 0.97496 1.01107 1.09641 0.91161 1.79559 1.80346 1.78734 0.22796 0.22715 0.22884 0.83128 0.93384 0.72398 0.79777 0.94962 0.62112 0.74387 1.22396 0.97504 1.01055 1.09877 0.90273 1.79401 1.78943 1.80311 0.22802 0.22848 0.22712 0.81201 0.75293 0.92994 0.73689 0.68010 0.93596 0.74388 1.22396 0.97496 1.01106 1.09646 0.91154 1.79526 1.80350 1.78762 0.22800 0.22714 0.22881 0.82703 0.93445 0.72765 0.79171 0.95007 0.62664 1.13238 0.85928 0.95532 0.88056 1.00624 1.15830 1.25959 0.17417 0.32694 0.43794 1.15973 0.83027 0.88921 0.73407 0.99388 1.06909 0.87752 0.02323 0.16493 0.30565 1.15978 0.83024 0.89385 0.74483 0.96464 1.09783 0.86436 -0.05001 0.20812 0.28250 1.15979 0.83022 0.89450 0.74124 1.14797 0.91607 0.85997 0.28589 -0.12979 0.28237 1.17427 0.81422 0.72531 0.61819 0.84515 0.88912 0.93622 0.03696 0.12497 0.20583 1.17430 0.81432 0.72365 0.60940 0.85571 0.87450 0.92201 0.05294 0.13566 0.18217 1.17447 0.81409 0.75203 0.62774 0.83839 0.74954 0.98066 0.04614 0.07168 0.22173 1.17426 0.81437 0.72498 0.68635 0.86637 0.91509 0.92026 0.13821 0.21840 0.22753 1.17439 0.81422 0.79000 0.24621 0.83469 0.89673 0.79064 0.00896 0.23105 0.17714 1.17442 0.81416 0.78086 0.26237 0.87948 0.89088 0.76936 0.10691 -0.17488 0.21576 1.17455 0.81408 0.79248 0.32728 0.87638 0.91436 0.71195 0.10391 0.03712 0.20015 1.17482 0.81361 0.69798 1.15653 0.78580 0.84956 0.75423 0.18485 0.17447 0.16652 1.17416 0.81430 0.72734 0.71310 0.92664 0.88726 0.93439 0.19078 0.16135 0.21112 0.51128 0.27500 0.51129 0.27489 0.51355 0.28838 0.51355 0.28838 0.51239 0.25617 0.51237 0.25627 0.51053 0.27619 0.51053 0.27624 0.51098 0.26860 0.50431 0.24508 0.50571 0.24085 0.50187 0.24883 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 Cl Cl Cl O N N N C C C C C C C C C H H H H H H H H H H H H 0.110156 0.127092 0.110257 -0.190715 -0.047573 0.003869 0.011758 -0.370238 -0.344652 -0.276469 -0.685823 0.035977 0.280682 0.047730 -0.758358 -0.740445 0.213719 0.213823 0.198068 0.198065 0.231440 0.231363 0.213279 0.213229 0.220419 0.250610 0.253438 0.249300 0.00000 1.02875465e+00 3.01304484e-01 2.86331800e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6148 0.7658 0.0728 2.7256 -111.1314 -118.2412 -113.2128 -12.0799 -0.1825 0.2638 3.0637 -4.0460 0.9824 -12.0799 -0.1825 0.2638 192.2150 152.0102 1.2429 28.0507 59.9141 0.2158 43.0433 48.7014 0.7875 -0.9534 -6476.4551 -2328.4598 -471.5716 -367.0947 3.4343 -405.5500 1.4191 -0.9367 4.7478 -1442.2722 -1132.2592 -465.9701 2.5346 -2.9753 -90.3744 0 -1968.7724483 9.007E-9 1.046E-4 2.2777721,-3.0081362,0.7303642,-8.9811075,-0.1356563,0.1961377 C01 [X(C9H12Cl3N3O1)] 1.0287546 0.3013045 0.0286332 @ 0.000012114 0.000014796 -0.000014498 0.000031331 -0.000032460 0.000004560 0.000019465 0.000004671 -0.000033214 0.000202794 0.000013014 0.000143943 0.000200797 0.000288757 0.000065745 -0.000006018 -0.000129222 0.000211175 0.000094027 0.000195934 0.000044737 0.000060429 -0.000094071 0.000002293 -0.000070004 -0.000009175 -0.000004507 -0.000194140 0.000021229 -0.000015977 0.000005116 0.000026530 0.000006188 -0.000270111 -0.000163764 -0.000419845 -0.000185103 -0.000202389 0.000155183 -0.000020469 -0.000099372 -0.000280891 -0.000043729 0.000079889 0.000010591 0.000039913 0.000074043 0.000233528 0.000013410 0.000043339 0.000021386 0.000012096 0.000041730 -0.000021398 0.000009912 -0.000006830 -0.000012725 0.000007554 -0.000003649 0.000016067 0.000038755 0.000002276 -0.000002471 0.000059334 0.000002574 0.000021099 0.000005479 0.000002470 -0.000018688 0.000008007 -0.000003966 0.000018708 0.000029888 -0.000030375 -0.000003144 -0.000004566 -0.000022870 -0.000059074 -0.000027946 0.000004784 -0.000052195 -0.000028335 -0.000017892 -0.000016576 272.4747999999999 AuxInfo=1/0/N:11,16,9,8,10,14,13,12,15,1,2,3,7,6,5,4/E:(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:28ClClClON2N2N2CCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000035576 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H12Cl3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.4747999999999 0 1 AuxInfo=1/0/N:11,16,9,8,10,14,13,12,15,1,2,3,7,6,5,4/E:(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:28ClClClON2N2N2CCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30593.inp" -scrdir="/scratch/" chk=000035576-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 000035576 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 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 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 (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| 0.000531 0.000137 0.078916 0.018853 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.255025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.6305745473 208 468 208 73 73 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 28 28 28 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 0 272.4747999999999 AuxInfo=1/0/N:11,16,9,8,10,14,13,12,15,1,2,3,7,6,5,4/E:(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:28ClClClON2N2N2CCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015340 0.000000 3.035695 3.015145 0.000000 6.001625 5.031921 6.012324 0.000000 3.792312 2.934830 3.801701 2.356263 0.000000 5.159210 5.278011 5.160566 2.306015 2.434691 0.000000 3.143528 4.078208 3.135715 4.081599 2.418938 2.424720 0.000000 7.759921 6.094459 7.775045 2.425208 4.226908 4.721876 6.373743 0.000000 8.461821 6.408517 8.479966 3.826036 5.185794 6.126060 7.511345 1.548439 0.000000 6.269828 4.653196 6.286051 1.503451 2.730190 3.685936 4.983736 1.526429 2.539427 0.000000 9.964021 7.949573 9.981422 4.990131 6.632409 7.280429 8.889390 2.565486 1.543470 3.917179 0.000000 4.847353 4.304796 4.853384 1.359679 1.374992 1.365137 2.722256 3.701999 4.974210 2.452604 6.255435 0.000000 2.772995 2.821154 2.773603 3.547261 1.354639 2.722819 1.359534 5.573433 6.530707 4.084191 7.986015 2.291507 0.000000 4.391828 5.125235 4.386515 3.534808 2.745726 1.367382 1.377639 5.954855 7.277359 4.759503 8.519975 2.307048 2.309979 0.000000 1.865115 1.845987 1.865088 4.837683 2.482555 4.258532 2.453527 6.551397 7.249991 5.025031 8.773000 3.713827 1.536039 3.706676 0.000000 5.324565 6.500679 5.304018 4.763654 4.246366 2.457672 2.468574 7.176179 8.580798 6.112485 9.729536 3.685842 3.688748 1.500717 4.921388 0.000000 8.339492 6.671195 8.022810 2.637749 4.627025 4.780168 6.606185 1.106430 2.187199 2.161837 2.803853 3.931167 5.927662 6.058584 6.998067 7.173823 0.000000 8.011860 6.679650 8.355223 2.638355 4.630237 4.781291 6.609055 1.106428 2.187257 2.161884 2.803113 3.933924 5.931425 6.060549 7.002441 7.179636 1.779136 0.000000 8.105103 6.096397 8.450113 4.137025 5.181552 6.362827 7.540416 2.185054 1.108800 2.769269 2.180766 5.149105 6.484040 7.429114 7.067618 8.782383 3.100662 2.540884 0.000000 8.429848 6.088702 8.123435 4.137016 5.179710 6.362416 7.538776 2.184988 1.108796 2.769964 2.180771 5.147635 6.481663 7.428115 7.064595 8.778098 2.540041 3.100660 1.776230 0.000000 5.725716 4.189855 6.200178 2.126953 2.660978 3.997604 4.957816 2.202685 2.837290 1.105035 4.270604 2.722990 3.946599 4.915715 4.708784 6.318892 3.103775 2.538456 2.612618 3.164839 0.000000 6.178818 4.175427 5.740816 2.127239 2.655561 3.997343 4.954528 2.202850 2.836622 1.104998 4.270743 2.719851 3.941131 4.914192 4.702016 6.313293 2.539265 3.103939 3.162459 2.612618 1.791946 0.000000 10.198265 8.436441 10.476942 5.140523 6.936300 7.365167 9.103340 2.829873 2.197577 4.242735 1.105953 6.439028 8.280510 8.640126 9.151615 9.779440 3.166186 2.615176 2.545423 3.107015 4.486815 4.831023 0.000000 10.459142 8.430894 10.213420 5.139027 6.934084 7.363204 9.100863 2.828460 2.197518 4.242265 1.105970 6.436540 8.277816 8.637808 9.148825 9.773906 2.614406 3.162832 3.107006 2.546419 4.830479 4.487883 1.785694 0.000000 10.552457 8.364959 10.570882 5.939570 7.381186 8.244424 9.711392 3.530330 2.200573 4.733704 1.104874 7.148301 8.721372 9.441197 9.371143 10.701367 3.819259 3.819471 2.526339 2.525291 4.962808 4.962034 1.786867 1.786878 0.000000 6.008547 7.207381 6.306053 4.831247 4.749949 2.636341 3.305992 7.164559 8.629788 6.261443 9.669510 3.958194 4.403798 2.148636 5.723730 1.101740 7.161844 7.006629 8.831578 8.955311 6.463163 6.633470 9.600746 9.713459 10.681953 0.000000 4.972541 6.608077 5.140740 5.628479 4.742697 3.355182 2.564726 8.051231 9.401439 6.891033 10.614148 4.442391 3.908765 2.147497 4.881229 1.099754 8.126046 8.060799 9.519388 9.575179 6.976293 7.053053 10.668518 10.717050 11.554563 1.813189 0.000000 6.065711 6.983409 5.506598 5.102329 4.728554 2.893891 3.062214 7.461506 8.881073 6.465042 9.983300 4.113847 4.223691 2.143636 5.432113 1.106638 7.301409 7.553084 9.203318 8.998659 6.831383 6.551103 10.099336 9.910446 10.967535 1.776414 1.788676 0.000000 C9H12Cl3N3O 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 0 272.4747999999999 AuxInfo=1/0/N:11,16,9,8,10,14,13,12,15,1,2,3,7,6,5,4/E:(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:28ClClClON2N2N2CCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5067589 0.1930724 0.1542392 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= 8778 NPrTT= 42564 LenC2= 7274 LenP2D= 22279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.65D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1968.45107599603 -1968.04794616534 0.403129830686 -1968.58674405287 -0.538797887523 -1968.65762781831 -0.070883765443 -1968.75737532509 -0.099747506782 -1968.77091482892 -0.013539503831 -1968.77180057250 -0.000885743583 -1968.77240168377 -0.000601111267 -1968.77243577384 -0.000034090070 -1968.77243872920 -0.000002955355 -1968.77260013980 -0.000161410608 -1968.77259988721 0.000000252596 -1968.77260036551 -0.000000478304 -1968.77260052449 -0.000000158975 -1968.77260054794 -0.000000023454 -1968.77260055132 -0.000000003380 -1968.77260055162 -0.000000000299 -1968.77260055156 0.000000000057 -1968.77260055160 -0.000000000035 -1968.77260055 19 1.962231476441e+03 -7.532311924507e+03 2.160677272967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810814. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.13D-14 1.15D-09 XBig12= 3.03D+02 9.45D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.13D-14 1.15D-09 XBig12= 1.91D+02 2.80D+00. 84 vectors produced by pass 2 Test12= 1.13D-14 1.15D-09 XBig12= 1.05D+00 1.64D-01. 84 vectors produced by pass 3 Test12= 1.13D-14 1.15D-09 XBig12= 1.69D-03 3.39D-03. 60 vectors produced by pass 4 Test12= 1.13D-14 1.15D-09 XBig12= 7.35D-07 8.72D-05. 15 vectors produced by pass 5 Test12= 1.13D-14 1.15D-09 XBig12= 1.14D-10 1.05D-06. 3 vectors produced by pass 6 Test12= 1.13D-14 1.15D-09 XBig12= 2.58D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 414 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.374 14.860 158.940 -0.349 -0.654 110.755 327.833 26.207 277.533 -0.659 -1.127 203.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1396.300S Fri May 5 13:12:04 2017 -100.72665 -100.72532 -100.72527 -18.82760 -14.04409 -14.03432 -14.03428 -10.08825 -10.05612 -10.02881 -10.01361 -9.96723 -9.90898 -9.90690 -9.90669 -9.89090 -9.20538 -9.20390 -9.20385 -7.03229 -7.03076 -7.03071 -7.01705 -7.01655 -7.01566 -7.01561 -7.01521 -7.01515 -1.02641 -0.96473 -0.87907 -0.85561 -0.84085 -0.76667 -0.76549 -0.73984 -0.70533 -0.68037 -0.66441 -0.61096 -0.57453 -0.56383 -0.54056 -0.53056 -0.49629 -0.46521 -0.45634 -0.44593 -0.42593 -0.42367 -0.40364 -0.40149 -0.38933 -0.38100 -0.36525 -0.36413 -0.35005 -0.33766 -0.32667 -0.32517 -0.30763 -0.30594 -0.30469 -0.30413 -0.30373 -0.29355 -0.29328 -0.28222 -0.27936 -0.26726 -0.25879 -0.23873 -0.23706 -0.12114 -0.09254 -0.09160 -0.04785 -0.02712 0.03070 0.04510 0.07456 0.08185 0.09447 0.11578 0.11917 0.12419 0.12752 0.13668 0.14099 0.15274 0.16202 0.16752 0.16955 0.17650 0.17931 0.18504 0.18708 0.20235 0.20765 0.21221 0.22966 0.23478 0.25165 0.25313 0.25778 0.26608 0.27600 0.28077 0.28703 0.29219 0.29976 0.30936 0.31773 0.31926 0.32354 0.33975 0.34977 0.35583 0.36949 0.37923 0.39251 0.41249 0.41937 0.42675 0.44669 0.44755 0.45876 0.46881 0.47951 0.51384 0.51937 0.52495 0.55388 0.57131 0.59005 0.60004 0.61643 0.62801 0.64914 0.65055 0.66209 0.68297 0.69832 0.71895 0.73646 0.74699 0.76564 0.77156 0.79584 0.80853 0.81289 0.82993 0.84252 0.86473 0.89484 0.90534 0.93037 0.95658 0.95923 0.97617 0.99245 1.01477 1.01838 1.04539 1.06861 1.07672 1.09104 1.10110 1.11520 1.12496 1.13645 1.17056 1.20280 1.23427 1.26626 1.32608 1.38348 1.44216 1.46057 1.72350 5.84714 5.85080 5.87312 5.88313 5.88439 5.89529 5.89541 5.89728 5.90659 8.60598 8.68343 8.73455 22.37554 22.40324 22.41483 22.47975 22.51536 22.56118 22.61434 22.62760 22.65283 31.44671 31.51210 31.51940 41.50409 217.48445 217.56086 217.62015 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 Cl Cl Cl O N N N C C C C C C C C C H H H H H H H H H H H H 0.110170 0.127034 0.110275 -0.190733 -0.047471 0.003855 0.011765 -0.370367 -0.344718 -0.276398 -0.685836 0.035960 0.280664 0.047631 -0.758349 -0.740399 0.213761 0.213866 0.198108 0.198104 0.231431 0.231355 0.213294 0.213244 0.220424 0.250599 0.253436 0.249293 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 Cl Cl Cl O N N N C C C C C C C C C 0.110170 0.127034 0.110275 -0.190733 -0.047471 0.003855 0.011765 0.057261 0.051494 0.186389 -0.038873 0.035960 0.280664 0.047631 -0.758349 0.012929 0.00000 -1.05811785e+00 1.71123809e-01 -2.95993279e-02 1.96374217e+02 1.48599438e+01 1.58939878e+02 -3.48622792e-01 -6.53924028e-01 1.10755050e+02 -48.2050 -11.9442 -0.0038 -0.0025 -0.0020 3.9169 8.1574 9.0484 30.8794 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 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 -48.2020 -10.3279 30.8384 50.4960 60.9225 86.5055 109.8102 125.0554 127.1149 162.8134 175.5515 210.0717 215.3089 219.1922 232.4209 238.4373 253.2977 292.7217 314.4508 355.2099 382.1042 429.7285 537.4614 556.7589 594.8127 628.5682 650.7555 728.6634 742.2247 752.0661 752.9129 799.0473 824.4080 874.5584 902.2914 906.1714 933.6131 965.4876 994.4876 1039.0156 1051.3364 1072.5342 1084.1370 1124.3219 1145.5476 1191.4715 1213.2777 1273.2462 1276.2273 1290.3152 1292.2299 1317.7707 1348.3987 1364.9932 1391.7325 1395.2809 1418.4973 1428.2908 1451.2385 1465.2951 1468.9865 1472.4809 1477.8159 1478.4659 1488.7657 1493.9883 2972.7937 2978.7031 2998.8916 2999.1932 3011.7404 3016.9589 3054.5466 3075.1110 3079.7603 3088.3321 3089.2305 3140.3243 1.0147 16.4968 3.0687 5.4021 1.8708 8.5845 2.6621 6.3536 2.2300 6.0363 7.1067 6.3618 3.8145 14.6105 1.3014 8.6797 5.0967 19.5801 7.8039 4.1995 12.4363 3.4570 6.0100 5.9828 4.9593 9.1841 7.1689 10.2208 1.0742 9.9231 10.5454 1.1423 9.8064 6.8176 8.2208 2.0858 1.1721 2.6646 8.6735 3.2811 1.6721 2.9853 2.2800 2.6663 1.4664 8.6695 1.3411 1.4652 1.1607 3.9285 1.0748 4.5011 1.6602 1.7695 1.2483 1.3160 4.1867 2.3319 1.2165 1.1220 1.4497 1.0947 1.0432 1.1352 1.4229 2.1771 1.0588 1.0364 1.0412 1.0601 1.0565 1.1008 1.1035 1.1017 1.0995 1.0914 1.1079 1.1019 0.0014 0.0010 0.0017 0.0081 0.0041 0.0378 0.0189 0.0585 0.0212 0.0943 0.1290 0.1654 0.1042 0.4136 0.0414 0.2907 0.1927 0.9885 0.4546 0.3122 1.0698 0.3761 1.0229 1.0927 1.0338 2.1379 1.7887 3.1974 0.3487 3.3068 3.5221 0.4297 3.9269 3.0723 3.9433 1.0091 0.6019 1.4634 5.0541 2.0870 1.0889 2.0233 1.5789 1.9858 1.1338 7.2512 1.1632 1.3995 1.1139 3.8536 1.0575 4.6052 1.7785 1.9425 1.4245 1.5095 4.9634 2.8029 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