Gaussian 09 GINC-KIMIK2023 CBGUSER 000035754 EM64L-G09RevD.01 4-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 261.1500609999998 0 1 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37S1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25758.inp" -scrdir="/scratch/" chk=000035754.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 000035754 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 2 3 5 7 10 8 15 17 15 9 21 11 12 18 13 19 20 14 16 22 23 24 25 26 27 28 29 30 15 31 32 33 34 35 36 37 1.9585 1.6326 1.633 1.6667 1.3557 1.4316 1.3612 1.4187 1.2202 1.4553 1.0196 1.5211 1.5212 1.0972 1.5193 1.0939 1.0952 1.342 1.4983 1.095 1.094 1.0959 1.0955 1.0953 1.0942 1.0952 1.0952 1.0947 1.4823 1.0837 1.0961 1.0946 1.0945 1.0928 1.0929 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 1 3 3 5 2 8 2 2 2 9 4 4 4 11 11 12 7 7 7 13 13 19 3 3 14 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 10 10 15 4 4 6 10 10 10 32 32 33 5 5 5 35 35 36 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 5 7 5 7 7 10 15 17 9 21 21 11 12 18 12 18 18 13 19 20 19 20 20 14 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 6 14 14 32 33 34 33 34 34 35 36 37 36 37 37 112.836 113.1936 118.0123 98.9021 105.7837 106.1291 124.5007 115.4638 120.1444 120.2733 116.2161 109.2681 109.2316 109.2127 108.7284 111.8744 109.7895 107.9453 111.181 110.8635 109.4386 108.306 109.7228 107.2395 122.2459 115.3748 122.3793 110.8465 112.491 110.9023 107.1803 108.3662 106.8465 110.8655 110.3504 111.43 106.6573 108.7454 108.6438 111.1154 111.2182 110.2093 108.2615 107.9885 107.9262 122.8467 121.2378 115.8237 126.7524 107.4179 125.8297 110.2411 112.1029 110.8126 106.3659 107.3984 109.7199 108.5533 109.2273 111.7283 108.8896 108.9289 109.4648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 7 1 3 7 1 1 3 3 5 5 2 2 15 15 15 8 8 2 2 2 2 2 2 21 21 21 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 7 7 7 19 19 19 20 20 20 3 3 16 16 3 3 3 14 14 14 10 10 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 7 7 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 10 10 10 10 10 10 10 10 10 10 14 14 14 14 3 3 3 5 5 5 7 7 7 7 7 7 10 10 8 8 8 15 15 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 10 10 10 17 17 17 9 21 9 21 9 21 14 16 11 12 18 6 14 35 36 37 13 19 20 13 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 32 33 34 32 33 34 4 6 4 6 49.5709 -70.3301 -179.9928 70.9765 -169.3881 -60.0039 -172.6076 51.8853 60.0056 -75.5015 -44.4211 -179.9282 59.9856 -119.9675 -58.6812 178.6734 61.1137 -29.9981 149.9755 155.3391 -86.0588 35.1997 164.6377 44.0956 -73.9932 -57.1243 -177.6664 64.2448 -173.462 66.5546 -53.0416 -52.4229 -172.4063 67.9975 67.3992 -52.5842 -172.1804 59.9599 -57.9815 -178.7702 -61.0902 -179.0316 60.1797 178.0117 60.0703 -60.7184 -60.2278 60.4538 -179.8928 61.8116 -177.5069 -57.8535 178.5696 -60.7489 58.9045 -179.9629 3.667 -0.013 -176.3832 -15.7126 -133.9998 103.0452 164.3343 46.0471 -76.9079 -149.9668 30.0071 26.5855 -153.4406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 222 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 37 37 37 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= 11325 NPrTT= 55030 LenC2= 9677 LenP2D= 29290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.88D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00167 0.00295 0.00420 0.00480 0.00512 0.00889 0.01016 0.01097 0.01312 0.01918 0.01974 0.02019 0.02186 0.02431 0.02614 0.02946 0.04102 0.04498 0.05159 0.05560 0.05611 0.05645 0.05663 0.05724 0.05729 0.05749 0.06686 0.07457 0.07500 0.08047 0.09311 0.09463 0.10393 0.10825 0.12008 0.12676 0.13692 0.15248 0.15528 0.15709 0.15921 0.15986 0.15998 0.15999 0.16001 0.16004 0.16006 0.16009 0.16025 0.16049 0.16075 0.16188 0.16224 0.16666 0.17300 0.17981 0.19386 0.19825 0.21450 0.21947 0.22185 0.23000 0.24203 0.24915 0.25591 0.27221 0.29071 0.30255 0.30556 0.31150 0.31565 0.32861 0.33990 0.34044 0.34144 0.34168 0.34196 0.34214 0.34222 0.34224 0.34257 0.34274 0.34309 0.34355 0.34368 0.34396 0.34488 0.34545 0.34555 0.34713 0.35657 0.36137 0.37147 0.38458 0.39761 0.40298 0.42282 0.43259 0.44414 0.45021 0.52642 0.54571 0.61541 0.94251 RFO step: Lambda=-1.19341292D-08. 1 2 0.00094632 0.00000042 0.00000017 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.89435 3.34489 3.29390 3.22732 2.66430 2.84279 2.65881 2.79649 2.38729 2.80112 1.93348 2.90301 2.89249 2.09040 2.90811 2.08645 2.09380 2.58806 2.83966 2.08953 2.08394 2.08754 2.08701 2.08502 2.08860 2.08558 2.09063 2.08819 2.77802 2.06595 2.08878 2.07839 2.08860 2.07872 2.08851 2.08925 2.10936 2.05944 2.00017 1.65915 1.74369 1.83514 2.21112 2.03649 2.04305 2.17284 2.01762 2.05520 1.90108 1.83702 1.86959 1.98987 1.91587 1.94462 1.92973 1.87843 1.92642 1.92572 1.92963 1.87243 2.14215 1.90524 2.23578 1.91976 1.93055 1.92801 1.88919 1.89191 1.90354 1.93164 1.93351 1.91912 1.89114 1.89265 1.89478 1.93413 1.94254 1.92169 1.88944 1.89586 1.87858 2.17193 2.10527 2.00598 2.13508 1.89836 2.24974 1.91654 1.91992 1.91652 1.91895 1.87465 1.91677 1.82636 1.93374 1.93335 1.92612 1.92525 1.91752 0.98373 -1.23296 -3.08936 0.72722 2.97990 -1.52817 3.11314 0.27006 0.83132 -2.01176 -0.88001 2.56009 0.10010 -3.03623 -1.44755 2.69516 0.62364 -0.00448 -3.14133 -3.02820 -0.95236 1.18037 2.55947 0.45505 -1.58311 -0.88650 -2.99092 1.25411 -3.11349 1.08365 -1.02566 -1.06785 3.12928 1.01997 1.12775 -0.95830 -3.06761 1.07257 -1.02553 -3.12000 -1.00971 -3.10781 1.08091 3.09309 0.99500 -1.09947 -1.04859 1.05502 3.13671 1.02739 3.13100 -1.07050 3.09586 -1.08371 0.99798 -3.12945 0.01367 0.00582 -3.13424 -1.01432 -3.12850 1.04324 2.13290 0.01872 -2.09273 3.13980 0.00335 -0.00325 -3.13969 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00006 -0.00010 0.00007 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00007 -0.00005 0.00000 -0.00010 0.00000 0.00007 -0.00001 0.00003 -0.00009 0.00009 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00005 0.00002 -0.00002 0.00004 0.00005 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 0.00003 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00008 -0.00007 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00009 0.00021 -0.00003 -0.00010 -0.00001 -0.00007 0.00000 0.00005 0.00001 0.00001 -0.00081 -0.00071 -0.00077 0.00083 0.00082 0.00080 0.00009 -0.00033 0.00000 -0.00042 0.00009 -0.00033 0.00057 0.00050 -0.00009 -0.00012 -0.00009 0.00010 0.00002 -0.00063 -0.00061 -0.00064 -0.00041 -0.00045 -0.00043 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00004 0.00038 0.00034 0.00039 0.00039 0.00035 0.00041 0.00035 0.00031 0.00036 -0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 -0.00020 -0.00011 -0.00011 -0.00002 0.00112 0.00086 0.00105 0.00105 0.00078 0.00098 0.00045 0.00037 0.00037 0.00028 0.00002 -0.00003 0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00012 -0.00003 -0.00004 -0.00009 -0.00005 0.00009 0.00000 -0.00002 0.00005 0.00001 0.00005 0.00006 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00005 -0.00003 0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00014 -0.00010 -0.00016 0.00004 0.00011 0.00004 0.00002 -0.00049 -0.00007 -0.00057 0.00002 -0.00048 -0.00034 -0.00022 -0.00007 -0.00007 -0.00011 0.00006 0.00013 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0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00006 0.00021 -0.00002 -0.00013 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00003 -0.00095 -0.00081 -0.00093 0.00087 0.00093 0.00085 0.00010 -0.00081 -0.00007 -0.00099 0.00011 -0.00081 0.00023 0.00027 -0.00016 -0.00019 -0.00020 0.00015 0.00016 -0.00040 -0.00041 -0.00040 -0.00075 -0.00079 -0.00074 0.00018 0.00014 0.00019 0.00003 0.00003 0.00004 0.00006 0.00006 0.00007 0.00008 0.00008 0.00009 0.00027 0.00025 0.00028 0.00028 0.00025 0.00029 0.00026 0.00024 0.00027 -0.00011 -0.00010 -0.00012 -0.00007 -0.00007 -0.00008 -0.00011 -0.00010 -0.00012 -0.00013 -0.00009 -0.00019 -0.00014 0.00116 0.00089 0.00111 0.00121 0.00094 0.00115 0.00034 0.00034 0.00030 0.00030 3.89436 3.34483 3.29392 3.22730 2.66427 2.84284 2.65872 2.79658 2.38732 2.80106 1.93346 2.90300 2.89249 2.09040 2.90813 2.08646 2.09381 2.58804 2.83968 2.08954 2.08395 2.08753 2.08700 2.08502 2.08861 2.08558 2.09063 2.08819 2.77806 2.06596 2.08875 2.07838 2.08863 2.07871 2.08850 2.08925 2.10956 2.05937 2.00013 1.65897 1.74364 1.83530 2.21111 2.03650 2.04301 2.17295 2.01767 2.05529 1.90104 1.83704 1.86957 1.98991 1.91586 1.94463 1.92979 1.87843 1.92639 1.92572 1.92963 1.87240 2.14212 1.90524 2.23581 1.91977 1.93053 1.92801 1.88918 1.89191 1.90354 1.93167 1.93350 1.91911 1.89115 1.89264 1.89476 1.93415 1.94253 1.92168 1.88944 1.89585 1.87857 2.17195 2.10530 2.00593 2.13508 1.89838 2.24972 1.91656 1.91990 1.91646 1.91917 1.87463 1.91663 1.82635 1.93369 1.93336 1.92613 1.92525 1.91754 0.98278 -1.23377 -3.09029 0.72809 2.98083 -1.52732 3.11325 0.26925 0.83125 -2.01275 -0.87990 2.55928 0.10033 -3.03596 -1.44771 2.69496 0.62344 -0.00433 -3.14118 -3.02860 -0.95276 1.17997 2.55872 0.45426 -1.58384 -0.88632 -2.99079 1.25430 -3.11346 1.08368 -1.02562 -1.06780 3.12934 1.02003 1.12783 -0.95822 -3.06753 1.07284 -1.02528 -3.11972 -1.00944 -3.10756 1.08119 3.09336 0.99524 -1.09920 -1.04870 1.05492 3.13660 1.02731 3.13093 -1.07057 3.09575 -1.08381 0.99787 -3.12959 0.01359 0.00563 -3.13438 -1.01316 -3.12761 1.04434 2.13411 0.01966 -2.09157 3.14014 0.00370 -0.00295 -3.13939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.003806 0.000946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.399105e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 2 3 5 7 10 8 15 17 15 9 21 11 12 18 13 19 20 14 16 22 23 24 25 26 27 28 29 30 15 31 32 33 34 35 36 37 2.0608 1.77 1.7431 1.7078 1.4099 1.5043 1.407 1.4798 1.2633 1.4823 1.0232 1.5362 1.5306 1.1062 1.5389 1.1041 1.108 1.3695 1.5027 1.1057 1.1028 1.1047 1.1044 1.1033 1.1052 1.1036 1.1063 1.105 1.4701 1.0933 1.1053 1.0998 1.1052 1.1 1.1052 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 1 3 3 5 2 8 2 2 2 9 4 4 4 11 11 12 7 7 7 13 13 19 3 3 14 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 10 10 15 4 4 6 10 10 10 32 32 33 5 5 5 35 35 36 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 5 7 5 7 7 10 15 17 9 21 21 11 12 18 12 18 18 13 19 20 19 20 20 14 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 6 14 14 32 33 34 33 34 34 35 36 37 36 37 37 120.8576 117.9974 114.6016 95.0625 99.9061 105.1456 126.6879 116.6822 117.0581 124.4945 115.6011 117.7545 108.9236 105.2536 107.1197 114.0112 109.7711 111.4187 110.5655 107.6262 110.3757 110.3355 110.5597 107.2824 122.7362 109.162 128.101 109.9944 110.6121 110.4668 108.2425 108.3984 109.0646 110.6747 110.7822 109.9573 108.3544 108.4407 108.5627 110.8176 111.2991 110.1047 108.2568 108.6246 107.6345 124.4425 120.6232 114.9342 122.3311 108.7678 128.9005 109.8097 110.0031 109.8087 109.9479 107.4095 109.8226 104.6426 110.7949 110.7731 110.3583 110.3086 109.8656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 5 7 1 3 7 1 1 3 3 5 5 2 2 15 15 15 8 8 2 2 2 2 2 2 21 21 21 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 7 7 7 19 19 19 20 20 20 3 3 16 16 3 3 3 14 14 14 10 10 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 7 7 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 10 10 10 10 10 10 10 10 10 10 14 14 14 3 3 3 5 5 5 7 7 7 7 7 7 10 10 8 8 8 15 15 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 10 10 10 17 17 17 9 21 9 21 9 21 14 16 11 12 18 6 14 35 36 37 13 19 20 13 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 32 33 34 32 33 34 4 6 4 56.3636 -70.6433 -177.0072 41.6664 170.7358 -87.5576 178.37 15.4732 47.6312 -115.2656 -50.4207 146.6825 5.7352 -173.9633 -82.9384 154.4213 35.7319 -0.2569 -179.9851 -173.503 -54.5661 67.6301 146.647 26.0723 -90.7053 -50.7927 -171.3674 71.855 -178.3897 62.0886 -58.7662 -61.1836 179.2946 58.4399 64.6152 -54.9066 -175.7613 61.4535 -58.7588 -178.7628 -57.8524 -178.0646 61.9314 177.2213 57.009 -62.995 -60.0798 60.4484 179.7204 58.8649 179.393 -61.3349 177.3799 -62.092 57.1801 -179.3045 0.7834 0.3335 -179.5786 -58.1161 -179.2497 59.7732 122.2062 1.0727 -119.9045 179.8971 0.1922 -0.1864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37S1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.958546 0.000000 2.997163 1.632561 0.000000 6.046188 5.443585 4.606163 0.000000 3.003601 1.632956 2.481306 4.810526 0.000000 5.284685 5.257458 4.316039 2.308541 5.281164 0.000000 3.111237 1.666654 2.631197 6.854002 2.637500 6.783932 0.000000 7.351845 6.789156 5.799757 1.431596 6.220883 2.786492 8.167622 0.000000 4.461285 2.709441 3.188096 7.075964 3.060901 7.376754 1.455288 8.330861 0.000000 3.446697 2.647693 1.355666 3.513568 3.110721 2.978288 3.943107 4.622462 4.486185 0.000000 7.732333 7.019271 5.748702 2.407859 6.693366 3.079704 8.252905 1.521106 8.325749 4.579573 0.000000 8.425512 7.719184 6.844322 2.407659 6.883032 4.252402 9.018145 1.521205 9.016150 5.806239 2.520323 0.000000 5.517300 4.012722 4.645070 8.575149 4.371280 8.881573 2.454349 9.828421 1.519286 5.971169 9.804501 10.462241 0.000000 3.986237 3.247923 2.362216 2.293019 3.034418 2.409021 4.685529 3.562960 5.103064 1.341969 3.865859 4.641253 6.618633 0.000000 5.041094 4.651986 3.735460 1.361210 4.398741 1.220174 6.142841 2.361782 6.577917 2.481087 2.842148 3.666219 8.095394 1.482263 0.000000 4.087497 3.742060 2.413204 4.174957 4.532022 2.859948 4.883139 4.959243 5.521442 1.498284 4.611102 6.337364 6.920340 2.489824 2.948370 0.000000 3.608384 2.646905 3.840091 5.831283 1.418715 6.467145 3.160961 7.248342 3.487839 4.511236 7.879663 7.732882 4.437154 4.322462 5.574248 5.911295 0.000000 7.540167 7.253892 6.334186 2.064462 6.774328 2.630881 8.734032 1.097204 9.046236 5.071289 2.155858 2.132237 10.558492 4.051323 2.639905 5.229007 7.775747 0.000000 4.698554 2.865822 3.387175 6.623683 2.588222 7.240435 2.109113 7.897402 1.093887 4.532057 8.021360 8.431432 2.132795 4.861929 6.313111 5.768163 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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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74109 1.22730 0.97785 1.00964 1.07020 0.92197 1.80519 1.79668 1.79421 0.21032 0.21154 0.21213 0.77862 0.67489 0.64151 0.87283 0.63954 0.58112 0.74222 1.22735 0.95336 1.02693 1.01282 0.41545 1.82968 1.83174 1.83218 0.16604 0.16399 0.16373 0.55316 0.59730 0.60733 0.40201 0.34176 0.35484 1.13212 0.85960 0.91952 0.92180 1.03804 1.30503 1.17633 0.22959 0.49270 0.42887 1.13229 0.85935 0.94486 0.88616 1.06437 1.14931 1.25150 0.20531 0.29913 0.45196 1.13221 0.85955 0.92303 0.93423 1.19354 1.07487 1.21653 0.45978 0.28455 0.39916 1.13246 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0.23916 0.49013 0.17347 0.51274 0.26608 0.51390 0.22737 0.51134 0.26379 0.51238 0.26647 0.51305 0.25267 0.51243 0.27566 0.51187 0.25429 0.51470 0.27490 0.51236 0.26214 0.50861 0.19325 0.51104 0.26283 0.51011 0.25418 0.50572 0.22200 0.51606 0.24375 0.51529 0.23038 0.51714 0.24698 2.3971 4.0920 -3.7533 6.0479 -96.5590 -118.6838 -118.7774 2.6046 -4.2148 9.4600 14.7811 -7.3437 -7.4373 2.6046 -4.2148 9.4600 -104.2397 50.9155 -42.4050 -18.1123 62.1487 -63.9097 -34.2977 26.9981 -21.9536 13.6101 -6500.8503 -1330.7204 -1021.1383 38.0923 -236.5989 132.2794 96.1569 -148.9175 89.7690 -1405.5370 -1329.4265 -382.7291 87.9763 -47.0794 75.9415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37S1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.060802 0.000000 3.334935 1.770039 0.000000 5.235082 5.215378 4.766388 0.000000 3.264606 1.743059 2.591486 4.964643 0.000000 6.127399 5.624761 4.448389 2.340238 5.634112 0.000000 3.177096 1.707826 2.662667 6.876206 2.740521 7.035026 0.000000 6.647181 6.717561 6.182345 1.504341 6.419174 2.771969 8.373125 0.000000 4.601643 2.825092 3.129613 7.599426 3.274181 7.466469 1.482287 9.061475 0.000000 3.956823 2.846540 1.409886 3.651728 3.262424 3.041484 4.043940 4.965484 4.473892 0.000000 7.639227 7.388344 6.772018 2.474250 6.771222 3.271364 8.976711 1.536208 9.471969 5.548277 0.000000 6.839690 7.303961 7.083527 2.411947 7.040452 4.177476 9.007831 1.530639 9.864781 6.011475 2.572240 0.000000 5.568409 4.047927 4.646002 8.988626 4.331132 8.979548 2.483545 10.463407 1.538904 5.997828 10.841149 11.195084 0.000000 3.841632 3.221681 2.439624 2.339145 3.305190 2.467684 4.756707 3.743839 5.390553 1.369540 4.424900 4.696983 6.848255 0.000000 5.070177 4.684084 3.812273 1.406981 4.625054 1.263301 6.223640 2.478609 6.802994 2.512787 3.191037 3.681822 8.274340 1.470064 0.000000 5.273466 4.099025 2.374166 4.496533 4.559163 3.031401 4.940899 5.548901 5.062894 1.502683 6.010565 6.784172 6.590385 2.583302 3.128356 0.000000 3.593607 2.752260 4.006158 5.580916 1.479841 6.701463 3.530258 6.965587 4.161962 4.624991 7.283630 7.328393 4.822503 4.392264 5.578775 5.989912 0.000000 6.997883 7.074569 6.334550 2.113387 6.983179 2.419223 8.685725 1.106190 9.355420 5.026896 2.175601 2.191607 10.815303 3.970980 2.569167 5.357603 7.686082 0.000000 4.842114 2.859587 2.986216 7.113043 2.727885 7.000301 2.099372 8.540073 1.104104 4.157931 8.797204 9.405443 2.183623 4.990160 6.340670 4.778529 3.689043 8.896171 0.000000 5.076888 3.336867 3.111491 7.817638 4.013711 7.360532 2.137401 9.237991 1.107993 4.392314 9.670080 10.142965 2.189400 5.512354 6.859503 4.665685 5.093246 9.407249 1.781448 0.000000 3.174425 2.339570 3.359961 7.491813 3.614506 7.681522 1.023151 8.983760 2.157899 4.718439 9.705791 9.527792 2.737363 5.415922 6.869812 5.570963 4.220726 9.254008 3.011520 2.609540 0.000000 8.646792 8.475003 7.835414 3.439656 7.872496 4.061273 10.071681 2.178119 10.568720 6.576954 1.105733 2.840970 11.943655 5.473537 4.165924 6.937389 8.347840 2.544217 9.891321 10.745408 10.787999 0.000000 7.739473 7.224032 6.389149 2.744898 6.599957 2.755458 8.719427 2.183763 9.066903 5.118217 1.102775 3.520660 10.463621 4.190996 2.956172 5.369101 7.286116 2.489416 8.354234 9.179639 9.497962 1.789465 0.000000 7.527916 7.246929 6.837185 2.716347 6.415929 3.972258 8.824097 2.183350 9.312488 5.752992 1.104677 2.826644 10.597708 4.577427 3.605214 6.405575 6.741871 3.094868 8.581242 9.627991 9.585445 1.792765 1.797844 0.000000 6.706760 7.169611 7.162606 2.665748 6.715483 4.767634 8.867158 2.180872 9.730772 6.219780 2.823860 1.104398 10.977793 4.855880 4.062670 7.160166 6.800736 3.107592 9.226994 10.123408 9.412027 3.190793 3.828951 2.628881 0.000000 6.336474 7.064282 6.927905 2.643902 7.044876 4.363039 8.760472 2.181437 9.737027 5.930999 3.523510 1.103344 11.062069 4.657423 3.798004 6.748065 7.343415 2.525548 9.395418 9.995028 9.175363 3.850694 4.349711 3.826859 1.790105 0.000000 7.921271 8.397654 8.113003 3.392240 8.114548 4.841192 10.099044 2.172383 10.933498 6.982583 2.844741 1.105240 12.276713 5.701070 4.562733 7.636052 8.391138 2.552014 10.454673 11.185729 10.620434 2.666859 3.845631 3.204319 1.792616 1.793136 0.000000 5.512840 4.126805 5.041447 9.010548 4.129047 9.266633 2.751992 10.488163 2.189393 6.355728 10.832889 11.118352 1.103639 7.021536 8.450232 7.136909 4.283443 10.943722 2.527843 3.108388 3.032845 11.936907 10.534341 10.484617 10.796003 11.010307 12.206264 0.000000 5.695379 4.460794 5.122549 9.580762 5.071614 9.554583 2.763363 11.069818 2.197495 6.521070 11.564578 11.748999 1.106313 7.407511 8.854571 7.078708 5.531472 11.369998 3.109899 2.562413 2.597883 12.665735 11.216095 11.368100 11.570464 11.522221 12.839188 1.790797 0.000000 6.579132 4.916913 5.252100 9.620711 5.018065 9.445598 3.440047 11.062089 2.181368 6.532004 11.326255 11.888540 1.105024 7.460603 8.833898 6.948441 5.561939 11.397231 2.533608 2.512421 3.770294 12.418874 10.864125 11.085045 11.681516 11.823084 12.951442 1.793896 1.784854 0.000000 3.161850 2.815087 2.700052 2.407873 2.750093 3.364567 4.489024 3.912206 5.305240 2.143879 4.642456 4.563708 6.653319 1.093254 2.170570 3.556916 3.575327 4.366242 4.921637 5.630846 5.118252 5.708255 4.620593 4.580326 4.508743 4.474097 5.641132 6.669328 7.208634 7.362941 0.000000 5.857208 4.355159 2.620664 5.234785 4.597190 3.774980 4.926360 6.280507 4.722541 2.146067 6.524564 7.577400 6.193395 3.293747 3.898521 1.105333 6.060253 6.162242 4.325916 4.255921 5.648731 7.458704 5.774019 6.834811 7.875230 7.641704 8.423080 6.789301 6.768570 6.390243 4.179613 0.000000 5.947387 4.961704 3.328317 4.107785 5.269487 2.206797 5.962300 4.918556 6.120126 2.144381 5.320530 6.254583 7.648522 2.724409 2.702947 1.099834 6.633138 4.592357 5.761718 5.752536 6.597725 6.158566 4.617028 5.859310 6.743883 6.293669 7.003879 8.153836 8.165175 7.990223 3.809191 1.805795 0.000000 5.299619 4.304806 2.633669 5.209550 5.128196 3.738638 4.951674 6.248944 5.134672 2.145985 6.875234 7.396607 6.628771 3.281937 3.872367 1.105240 6.558030 5.945864 5.081396 4.578391 5.408799 7.766625 6.286798 7.330650 7.840890 7.217552 8.242128 7.283219 6.955206 7.017576 4.174476 1.781671 1.804333 0.000000 4.591384 3.651276 4.610775 5.622548 2.054982 6.792714 4.427455 6.898009 4.812442 5.035159 6.991062 7.294222 5.435141 4.696286 5.709090 6.331624 1.100009 7.702709 4.132508 5.723172 5.203925 8.026385 6.981330 6.332411 6.681281 7.468987 8.305244 4.855331 6.264632 6.021033 3.936166 6.310168 6.871476 7.039709 0.000000 3.105660 2.953006 4.332464 5.238841 2.138380 6.653885 3.997110 6.590941 4.909466 4.813713 7.066879 6.747679 5.607725 4.346851 5.446115 6.276611 1.105191 7.341313 4.579966 5.792666 4.518758 8.097264 7.223541 6.526720 6.181333 6.668446 7.813006 5.078757 6.180798 6.446663 3.362055 6.529243 6.842997 6.794564 1.810343 0.000000 3.904022 3.059122 4.489951 6.643633 2.138405 7.669833 3.296893 8.048840 3.853163 5.349085 8.385006 8.391232 4.179006 5.304629 6.573770 6.648518 1.105583 8.743065 3.530629 4.898848 3.871887 9.451744 8.363346 7.842197 7.858584 8.355459 9.460134 3.468808 4.841202 4.949896 4.531927 6.638065 7.399165 7.115889 1.810118 1.809471 0.000000 0.6358189 0.1663477 0.1526812 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= 218 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 55030 LenC2= 9542 LenP2D= 28556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.01D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1486.32449670889 -1486.37622129624 -0.051724587348 -1486.70239574079 -0.326174444549 -1484.41883063995 2.283565100838 -1486.55426916066 -2.135438520707 -1486.85116853639 -0.296899375736 -1486.85785098486 -0.006682448470 -1486.85919669609 -0.001345711234 -1486.85981515693 -0.000618460837 -1486.85983178836 -0.000016631431 -1486.86018638374 -0.000354595373 -1486.86018665588 -0.000000272148 -1486.86018720459 -0.000000548703 -1486.86018759602 -0.000000391429 -1486.86018768543 -0.000000089418 -1486.86018769229 -0.000000006852 -1486.86018769267 -0.000000000383 -1486.86018769267 0.000000000003 -1486.86018769272 -0.000000000059 -1486.86018769 19 1.482899461341e+03 -6.688661412263e+03 2.127138947247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.43081929e-01 1.60989861e+00 -1.47664852e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005654677 -0.034505698 0.034010497 0.021064930 -0.024808565 0.028237466 -0.001070301 -0.000398290 -0.053473128 0.005462532 0.029036057 0.004222468 -0.021951305 0.039074837 -0.014490692 -0.031889841 -0.044362390 0.005121464 0.018593144 0.000396642 -0.014294956 -0.037307353 -0.000022557 -0.003827916 0.002052578 0.015538714 -0.012508986 -0.035568388 -0.024838796 -0.001306329 -0.001604338 -0.004761002 -0.009489960 0.008199708 0.005974211 0.004694144 0.004424631 0.000471529 0.000701453 -0.013358536 0.016268339 0.012459720 0.059828168 0.019729189 -0.002619508 0.009960587 -0.005727243 -0.012208694 0.008802121 0.015736555 0.021219301 -0.003355213 -0.006921954 0.003402079 -0.005526981 0.002889831 0.003927418 -0.005307538 0.001569321 -0.009543116 0.004895652 -0.008329629 0.010483954 -0.005649189 0.001208016 -0.001771583 0.000640030 -0.006319677 0.001973314 0.002516332 0.006263257 -0.003184773 0.002552304 0.003479038 -0.005453022 -0.001090671 0.001765187 0.006275216 -0.005185063 -0.001912080 -0.001624245 0.002871183 0.000654678 0.005040462 0.004435961 -0.005201846 -0.002906065 0.000511249 0.004242503 -0.004929276 0.003427584 0.005709513 0.001275260 0.006387598 -0.000924597 -0.002470796 -0.006416389 -0.000611545 0.002851085 -0.003756278 -0.002898433 0.004356502 -0.003382035 0.004798456 -0.002399340 0.000652674 -0.001593038 0.008358731 0.009485775 -0.000668535 -0.000108146 0.059828168 0.014881701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1486.91976283852 -1486.91976956417 -0.000006725653 -1486.91976938099 0.000000183185 -1486.91976961274 -0.000000231754 -1486.91976962171 -0.000000008962 -1486.91976962544 -0.000000003730 -1486.91976962560 -0.000000000161 -1486.91976962562 -0.000000000024 -1486.91976962560 0.000000000023 -1486.91976963 9 1.481166598638e+03 -6.583906455761e+03 2.076149933213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.064059 -76.510140 -18.811922 -18.800084 -18.784949 -18.740975 -14.031218 -10.015358 -9.988037 -9.955680 -9.950926 -9.948949 -9.904360 -9.903330 -9.890465 -9.883300 -9.881013 -7.664749 -6.479499 -5.691479 -5.677310 -5.676871 -4.696560 -4.695433 -4.694738 -0.984739 -0.980819 -0.943994 -0.908197 -0.850636 -0.732903 -0.714739 -0.701516 -0.669222 -0.649327 -0.639980 -0.618858 -0.582458 -0.577983 -0.559718 -0.509552 -0.489672 -0.470205 -0.453680 -0.448933 -0.440846 -0.412026 -0.410228 -0.407464 -0.400344 -0.396467 -0.392676 -0.383399 -0.379911 -0.363818 -0.357479 -0.350227 -0.345459 -0.343789 -0.336990 -0.333534 -0.325325 -0.322473 -0.312113 -0.306283 -0.305898 -0.298663 -0.277031 -0.260087 -0.242133 -0.238072 -0.220073 -0.213486 -0.211721 -0.209980 -0.075051 -0.067259 -0.021426 -0.002520 0.020789 0.046507 0.068605 0.073244 0.084767 0.087930 0.097188 0.100122 0.111131 0.114372 0.119935 0.124460 0.130371 0.137591 0.150314 0.155913 0.158806 0.161357 0.164196 0.165662 0.174971 0.175808 0.181198 0.182530 0.186579 0.190681 0.193781 0.198357 0.201327 0.204121 0.219107 0.227553 0.237051 0.244030 0.254949 0.260694 0.265165 0.274460 0.278171 0.281251 0.289800 0.294019 0.295509 0.308774 0.317403 0.320779 0.329085 0.335822 0.343467 0.349169 0.353352 0.372692 0.379891 0.397672 0.407167 0.420290 0.438307 0.445656 0.453065 0.463349 0.476374 0.482133 0.490412 0.517290 0.529282 0.538624 0.553585 0.563478 0.574706 0.593273 0.600874 0.622272 0.651050 0.672644 0.691472 0.714818 0.733206 0.739812 0.751426 0.785108 0.825167 0.838483 0.843286 0.851502 0.859983 0.869083 0.879438 0.905802 0.917122 0.932659 0.940448 0.949251 0.954487 0.974664 0.984674 1.013840 1.021165 1.037056 1.051069 1.056162 1.062154 1.067329 1.084557 1.093178 1.104929 1.111857 1.125798 1.129498 1.138076 1.141439 1.186503 1.192907 1.242728 1.262772 1.267251 1.298559 1.341949 1.388576 1.563217 1.686764 1.737363 1.796539 4.600020 4.691152 4.730391 5.133415 5.139104 5.217208 6.252312 7.287507 22.314218 22.484789 22.491989 22.502365 22.522124 22.610637 22.630927 22.636721 22.638360 22.715734 31.445290 41.447565 41.524822 41.545824 41.577318 166.615747 191.477033 121.096298 106.133213 29.116212 29.117881 29.115698 29.117279 22.047262 15.957466 15.959236 15.959288 15.960850 15.960188 15.957143 15.952887 15.954728 15.956243 15.956342 18.392780 15.609354 17.447873 17.469676 17.470066 14.673478 14.677859 14.675039 2.464701 2.522389 2.644987 2.790689 1.948194 1.738586 1.639431 1.676425 1.835217 1.661749 1.754644 1.365020 1.877276 1.457322 1.853986 1.788839 1.574611 1.678870 1.549231 1.429052 1.380248 1.294785 1.321094 1.230728 1.361653 1.351934 1.755662 1.495427 1.435293 1.414656 1.468928 1.346015 1.157415 1.224990 1.093171 1.427286 1.147074 1.833138 1.791276 1.496341 1.597396 2.126880 1.869793 2.142226 1.791452 2.319474 1.798947 1.963384 1.921089 2.039983 2.938869 2.299915 2.495444 2.414145 2.085986 2.013763 1.709486 2.366658 1.184495 1.637832 1.208993 1.224755 1.304875 1.402080 1.087552 1.143235 1.511083 1.077589 1.172884 1.165999 1.356963 1.087596 1.278880 1.204755 1.622898 1.327680 1.064180 1.205338 1.099532 1.352227 1.240644 1.063949 1.571928 1.653501 1.307089 1.326304 1.497238 1.404458 1.403845 1.980500 1.431423 1.443902 1.293290 1.591348 1.830923 1.488335 1.822779 1.591648 1.539932 1.584044 1.523682 1.049129 2.352090 1.807988 1.677577 1.917272 2.009813 1.945747 2.263537 2.358402 2.917301 2.349979 2.345368 2.445405 2.328509 2.356830 2.478554 2.013657 2.289324 2.147012 2.229745 2.320323 3.175352 2.562377 2.470604 2.481920 2.807230 2.163232 2.403798 2.533177 2.722578 2.762143 2.600439 2.630730 2.673451 2.832898 2.866774 2.807754 2.867401 2.959051 2.967878 2.961712 2.866436 2.820104 2.949006 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35 H 1S 2S 36 H 1S 2S 37 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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1.02225 0.44788 1.82939 1.82775 1.83047 0.16607 0.16659 0.16317 0.54609 0.52035 0.59238 0.36432 0.39572 0.33904 1.13241 0.85932 0.93945 0.95194 1.06223 1.18936 1.15900 0.30388 0.46692 0.44002 1.13243 0.85924 0.95023 0.91747 1.01870 1.17445 1.21249 0.22503 0.37937 0.42096 1.13247 0.85933 0.94351 0.94975 1.29886 0.95007 1.13847 0.51857 0.23154 0.44228 1.13251 0.85919 0.97193 0.85909 1.24549 1.08145 1.05504 0.40190 0.32912 0.34658 1.15921 0.83124 0.80866 0.80540 0.94161 1.18973 0.96294 0.24476 0.52610 0.20114 1.17450 0.81409 0.75072 0.52957 0.65675 0.96315 0.90318 0.02600 0.11235 0.02713 1.17435 0.81435 0.73642 0.60313 0.88063 0.95711 0.78306 0.05723 0.17845 0.07967 1.17463 0.81402 0.78781 0.29406 0.75789 0.87693 0.82628 -0.03453 -0.01555 0.05156 1.17424 0.81434 0.72740 0.68110 0.91832 0.91080 0.88681 0.20801 0.20024 0.16475 1.17423 0.81432 0.72668 0.68892 0.91597 0.91816 0.88219 0.19767 0.21196 0.15591 1.17425 0.81437 0.72614 0.68193 0.86428 0.91897 0.92422 0.11868 0.20913 0.22673 1.17425 0.81409 0.74352 0.54754 0.87736 0.90300 0.88191 0.08372 0.18966 0.23603 1.17463 0.81392 0.80281 0.24330 0.90353 0.77506 0.76651 0.06064 0.09518 0.12206 1.17416 0.81430 0.72482 0.72758 0.97572 0.87822 0.89602 0.24283 0.16199 0.17839 1.17438 0.81440 0.74980 0.67120 0.96896 0.72045 0.93423 0.19214 0.07331 0.18140 0.51298 0.25700 0.51236 0.24404 0.51382 0.25325 0.48520 0.17024 0.50834 0.28312 0.50882 0.23767 0.50843 0.27408 0.50875 0.27032 0.50920 0.25645 0.50834 0.28740 0.50899 0.26299 0.51008 0.27993 0.50824 0.26842 0.50637 0.20911 0.50465 0.25878 0.49852 0.20400 0.50444 0.25522 0.51133 0.24254 0.50802 0.24450 0.51230 0.26094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.207280 0.837968 -0.504529 -0.290376 -0.464848 -0.282303 -0.670788 0.042553 -0.264390 0.466895 -0.686023 -0.686000 -0.658700 -0.451079 0.242368 -0.774028 -0.480261 0.230024 0.243597 0.232928 0.344559 0.208543 0.253511 0.217495 0.220927 0.234354 0.204266 0.228023 0.209990 0.223344 0.284517 0.236567 0.297472 0.240342 0.246126 0.247478 0.226759 0.00000 1.47450458e+00 8.22680916e-01 -4.65160654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7478 2.0910 -1.1823 4.4516 -91.0212 -112.0490 -125.1475 -4.4094 -7.2463 0.3752 18.3847 -2.6431 -15.7416 -4.4094 -7.2463 0.3752 -35.5566 -21.9706 -47.0498 -5.1920 5.0912 -0.9989 -25.9898 -18.6340 -5.7066 8.4982 -6594.4799 -1044.3175 -1252.7112 -120.4853 -159.6635 57.9664 -169.1669 -134.7599 -182.4220 -1453.9795 -1461.9355 -402.9861 -105.6368 -31.0823 -10.2189 0 -1486.9197696 4.171E-9 9.396E-6 13.6685524,-1.9650779,-11.7034745,-3.2782689,-5.3874133,0.2789314 C01 [X(C10H20N1O4P1S1)] 1.4745046 0.8226809 -0.4651607 @ -0.000000408 0.000002094 -0.000004146 0.000004591 -0.000016242 0.000011608 -0.000024440 0.000021408 -0.000009413 0.000002446 -0.000006108 -0.000019585 -0.000022272 -0.000015419 -0.000008193 -0.000014590 -0.000011066 -0.000012119 -0.000002456 -0.000033124 -0.000005217 0.000003671 -0.000002322 0.000003805 0.000000602 0.000007541 0.000007808 0.000040990 0.000001613 -0.000003008 0.000002226 0.000001728 -0.000002510 -0.000001647 -0.000000489 0.000001014 0.000001102 0.000002145 0.000003363 -0.000008127 -0.000009430 0.000008980 0.000006907 0.000030095 0.000015205 0.000001205 0.000010046 -0.000024595 0.000012987 0.000021828 0.000013032 0.000000094 0.000000538 -0.000007419 -0.000000288 0.000000430 0.000003843 -0.000001198 0.000001141 0.000000858 0.000001073 0.000010213 0.000003644 0.000000211 0.000001890 -0.000002048 0.000001729 0.000002074 -0.000001942 0.000000278 -0.000000081 -0.000000820 -0.000001862 -0.000002346 -0.000001252 -0.000002022 -0.000002163 -0.000003468 -0.000001715 -0.000001032 -0.000002280 0.000001465 -0.000000331 0.000003932 -0.000000218 -0.000000703 0.000003363 0.000001462 0.000000615 0.000005083 -0.000000656 -0.000003622 0.000003821 0.000008024 -0.000000787 0.000005529 -0.000000402 -0.000000976 0.000003914 -0.000004868 -0.000002776 0.000000314 0.000001140 -0.000000639 0.000004457 -0.000001828 -0.000003444 0.000000151 -0.000003207 -0.000002296 0.000004290 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37S1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000035754 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H20NO4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.1500609999998 0 1 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37S1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26802.inp" -scrdir="/scratch/" chk=000035754-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 000035754 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000375 0.000072 0.161423 0.028337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.968725e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.6701527060 226 512 226 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37S1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.060801 0.000000 3.334935 1.770039 0.000000 5.235082 5.215378 4.766388 0.000000 3.264605 1.743059 2.591485 4.964643 0.000000 6.127399 5.624762 4.448390 2.340238 5.634113 0.000000 3.177096 1.707826 2.662666 6.876207 2.740521 7.035026 0.000000 6.647181 6.717561 6.182345 1.504341 6.419174 2.771969 8.373126 0.000000 4.601643 2.825093 3.129612 7.599426 3.274181 7.466469 1.482287 9.061476 0.000000 3.956823 2.846540 1.409887 3.651729 3.262424 3.041485 4.043940 4.965484 4.473892 0.000000 7.639226 7.388343 6.772017 2.474249 6.771222 3.271363 8.976711 1.536208 9.471969 5.548277 0.000000 6.839690 7.303961 7.083527 2.411947 7.040453 4.177475 9.007831 1.530639 9.864781 6.011475 2.572240 0.000000 5.568408 4.047928 4.646002 8.988626 4.331132 8.979548 2.483545 10.463408 1.538904 5.997828 10.841149 11.195084 0.000000 3.841632 3.221681 2.439624 2.339145 3.305190 2.467684 4.756707 3.743839 5.390553 1.369540 4.424900 4.696983 6.848256 0.000000 5.070177 4.684084 3.812273 1.406982 4.625054 1.263301 6.223640 2.478609 6.802994 2.512787 3.191037 3.681823 8.274340 1.470064 0.000000 5.273466 4.099025 2.374166 4.496533 4.559163 3.031401 4.940898 5.548901 5.062894 1.502682 6.010564 6.784172 6.590385 2.583302 3.128355 0.000000 3.593606 2.752260 4.006158 5.580915 1.479842 6.701464 3.530259 6.965587 4.161963 4.624991 7.283629 7.328392 4.822503 4.392265 5.578775 5.989912 0.000000 6.997883 7.074569 6.334551 2.113388 6.983179 2.419223 8.685725 1.106189 9.355420 5.026897 2.175601 2.191607 10.815304 3.970980 2.569167 5.357604 7.686082 0.000000 4.842114 2.859587 2.986215 7.113042 2.727884 7.000301 2.099371 8.540074 1.104104 4.157930 8.797204 9.405443 2.183623 4.990160 6.340670 4.778529 3.689043 8.896171 0.000000 5.076888 3.336867 3.111491 7.817638 4.013711 7.360532 2.137400 9.237992 1.107993 4.392314 9.670081 10.142965 2.189400 5.512355 6.859503 4.665685 5.093247 9.407250 1.781448 0.000000 3.174425 2.339570 3.359961 7.491813 3.614505 7.681523 1.023151 8.983760 2.157899 4.718439 9.705791 9.527792 2.737363 5.415922 6.869812 5.570963 4.220726 9.254008 3.011519 2.609540 0.000000 8.646792 8.475003 7.835415 3.439656 7.872497 4.061272 10.071682 2.178120 10.568720 6.576954 1.105733 2.840970 11.943655 5.473537 4.165924 6.937389 8.347840 2.544217 9.891321 10.745408 10.787999 0.000000 7.739473 7.224032 6.389149 2.744898 6.599958 2.755458 8.719428 2.183764 9.066903 5.118218 1.102775 3.520660 10.463621 4.190996 2.956172 5.369101 7.286116 2.489417 8.354234 9.179640 9.497962 1.789464 0.000000 7.527916 7.246929 6.837185 2.716347 6.415929 3.972258 8.824098 2.183351 9.312488 5.752993 1.104677 2.826645 10.597708 4.577427 3.605214 6.405575 6.741871 3.094869 8.581242 9.627991 9.585445 1.792766 1.797844 0.000000 6.706760 7.169611 7.162606 2.665748 6.715483 4.767633 8.867158 2.180872 9.730773 6.219780 2.823860 1.104398 10.977793 4.855880 4.062671 7.160165 6.800736 3.107592 9.226994 10.123408 9.412027 3.190793 3.828951 2.628881 0.000000 6.336474 7.064283 6.927905 2.643903 7.044876 4.363039 8.760473 2.181437 9.737028 5.931000 3.523511 1.103344 11.062069 4.657423 3.798005 6.748065 7.343415 2.525549 9.395418 9.995029 9.175363 3.850694 4.349711 3.826860 1.790105 0.000000 7.921271 8.397654 8.113003 3.392241 8.114549 4.841192 10.099044 2.172383 10.933498 6.982584 2.844741 1.105241 12.276714 5.701070 4.562733 7.636052 8.391139 2.552014 10.454673 11.185730 10.620434 2.666859 3.845630 3.204319 1.792617 1.793137 0.000000 5.512840 4.126805 5.041446 9.010548 4.129046 9.266633 2.751992 10.488163 2.189393 6.355728 10.832888 11.118352 1.103639 7.021536 8.450231 7.136908 4.283443 10.943722 2.527843 3.108388 3.032844 11.936907 10.534341 10.484617 10.796003 11.010307 12.206264 0.000000 5.695378 4.460794 5.122548 9.580761 5.071613 9.554583 2.763362 11.069817 2.197494 6.521069 11.564577 11.748998 1.106313 7.407511 8.854570 7.078707 5.531472 11.369998 3.109899 2.562412 2.597882 12.665735 11.216095 11.368100 11.570464 11.522220 12.839188 1.790797 0.000000 6.579132 4.916914 5.252100 9.620711 5.018065 9.445598 3.440047 11.062090 2.181368 6.532004 11.326255 11.888540 1.105024 7.460603 8.833897 6.948441 5.561939 11.397231 2.533608 2.512421 3.770293 12.418874 10.864125 11.085045 11.681516 11.823085 12.951443 1.793896 1.784854 0.000000 3.161849 2.815087 2.700052 2.407874 2.750092 3.364567 4.489024 3.912207 5.305240 2.143879 4.642456 4.563708 6.653318 1.093254 2.170570 3.556915 3.575327 4.366242 4.921636 5.630846 5.118251 5.708255 4.620593 4.580326 4.508744 4.474098 5.641133 6.669327 7.208633 7.362941 0.000000 5.857208 4.355159 2.620664 5.234785 4.597190 3.774980 4.926360 6.280507 4.722541 2.146067 6.524564 7.577400 6.193396 3.293746 3.898520 1.105332 6.060253 6.162242 4.325916 4.255922 5.648731 7.458703 5.774020 6.834810 7.875230 7.641704 8.423080 6.789301 6.768569 6.390244 4.179613 0.000000 5.947387 4.961704 3.328318 4.107785 5.269487 2.206797 5.962300 4.918556 6.120126 2.144382 5.320530 6.254583 7.648523 2.724409 2.702947 1.099834 6.633139 4.592358 5.761718 5.752536 6.597725 6.158566 4.617028 5.859311 6.743883 6.293670 7.003879 8.153836 8.165175 7.990224 3.809191 1.805794 0.000000 5.299620 4.304807 2.633670 5.209550 5.128197 3.738639 4.951674 6.248944 5.134672 2.145985 6.875233 7.396606 6.628772 3.281937 3.872367 1.105240 6.558031 5.945864 5.081396 4.578392 5.408800 7.766625 6.286798 7.330650 7.840889 7.217552 8.242128 7.283219 6.955206 7.017576 4.174476 1.781671 1.804333 0.000000 4.591383 3.651277 4.610775 5.622549 2.054982 6.792715 4.427455 6.898009 4.812442 5.035159 6.991062 7.294222 5.435141 4.696287 5.709091 6.331625 1.100009 7.702710 4.132508 5.723173 5.203924 8.026386 6.981331 6.332411 6.681281 7.468988 8.305245 4.855331 6.264632 6.021033 3.936166 6.310169 6.871476 7.039710 0.000000 3.105660 2.953006 4.332464 5.238841 2.138380 6.653885 3.997111 6.590941 4.909467 4.813713 7.066879 6.747679 5.607725 4.346851 5.446116 6.276611 1.105191 7.341313 4.579966 5.792666 4.518758 8.097265 7.223541 6.526720 6.181333 6.668446 7.813007 5.078757 6.180798 6.446664 3.362055 6.529243 6.842998 6.794565 1.810343 0.000000 3.904022 3.059122 4.489951 6.643632 2.138405 7.669833 3.296894 8.048840 3.853164 5.349085 8.385005 8.391231 4.179006 5.304629 6.573770 6.648517 1.105582 8.743065 3.530629 4.898849 3.871887 9.451744 8.363346 7.842197 7.858583 8.355459 9.460134 3.468809 4.841202 4.949897 4.531926 6.638065 7.399165 7.115890 1.810117 1.809471 0.000000 C10H20NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37S1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6358189 0.1663477 0.1526812 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= 11325 NPrTT= 55030 LenC2= 9542 LenP2D= 28556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.01D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1486.38454836935 -1485.81515448875 0.569393880602 -1486.21843244856 -0.403277959816 -1486.34197578902 -0.123543340457 -1486.86906578161 -0.527089992589 -1486.88879725272 -0.019731471113 -1486.91521135731 -0.026414104582 -1486.91870888413 -0.003497526829 -1486.91926850510 -0.000559620962 -1486.91941926853 -0.000150763437 -1486.91942663970 -0.000007371168 -1486.91943352476 -0.000006885054 -1486.91967539295 -0.000241868196 -1486.91967504734 0.000000345608 -1486.91967565207 -0.000000604723 -1486.91967576084 -0.000000108777 -1486.91967582055 -0.000000059710 -1486.91967582180 -0.000000001251 -1486.91967582203 -0.000000000222 -1486.91967582209 -0.000000000068 -1486.91967582208 0.000000000016 -1486.91967582 21 1.481166634001e+03 -6.583906228755e+03 2.076149766227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859095. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.31D+02 7.27D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.62D+02 2.70D+00. 111 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 4.58D-01 7.61D-02. 111 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.01D-04 1.46D-03. 64 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.11D-08 1.68D-05. 7 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.34D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 6.76D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 517 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.261 14.474 172.580 0.464 9.250 141.636 343.932 38.182 334.054 4.185 41.898 258.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2316.400S Thu May 4 11:04:00 2017 -88.06406 -76.51013 -18.81192 -18.80008 -18.78495 -18.74098 -14.03123 -10.01536 -9.98804 -9.95568 -9.95093 -9.94895 -9.90436 -9.90334 -9.89047 -9.88331 -9.88102 -7.66475 -6.47949 -5.69148 -5.67731 -5.67687 -4.69655 -4.69543 -4.69473 -0.98474 -0.98082 -0.94399 -0.90820 -0.85064 -0.73291 -0.71474 -0.70152 -0.66922 -0.64933 -0.63998 -0.61886 -0.58246 -0.57798 -0.55972 -0.50955 -0.48967 -0.47020 -0.45368 -0.44893 -0.44086 -0.41202 -0.41023 -0.40746 -0.40035 -0.39647 -0.39268 -0.38340 -0.37991 -0.36382 -0.35748 -0.35023 -0.34546 -0.34379 -0.33699 -0.33354 -0.32532 -0.32247 -0.31211 -0.30628 -0.30590 -0.29866 -0.27704 -0.26008 -0.24213 -0.23808 -0.22006 -0.21349 -0.21171 -0.20998 -0.07505 -0.06726 -0.02142 -0.00250 0.02078 0.04651 0.06861 0.07324 0.08477 0.08793 0.09718 0.10012 0.11114 0.11438 0.11994 0.12446 0.13037 0.13760 0.15032 0.15590 0.15879 0.16136 0.16420 0.16567 0.17498 0.17581 0.18122 0.18255 0.18661 0.19068 0.19376 0.19835 0.20132 0.20412 0.21910 0.22754 0.23706 0.24402 0.25502 0.26069 0.26517 0.27447 0.27816 0.28124 0.28979 0.29402 0.29551 0.30877 0.31742 0.32079 0.32914 0.33584 0.34347 0.34920 0.35336 0.37265 0.37991 0.39772 0.40720 0.42031 0.43834 0.44566 0.45310 0.46334 0.47638 0.48215 0.49045 0.51732 0.52930 0.53863 0.55358 0.56355 0.57469 0.59323 0.60083 0.62228 0.65107 0.67267 0.69145 0.71482 0.73320 0.73979 0.75143 0.78511 0.82517 0.83849 0.84330 0.85151 0.85999 0.86910 0.87944 0.90582 0.91713 0.93267 0.94045 0.94926 0.95448 0.97468 0.98469 1.01385 1.02115 1.03706 1.05107 1.05616 1.06216 1.06734 1.08457 1.09318 1.10492 1.11185 1.12580 1.12949 1.13807 1.14142 1.18650 1.19293 1.24272 1.26278 1.26726 1.29856 1.34197 1.38861 1.56322 1.68675 1.73739 1.79656 4.60004 4.69116 4.73039 5.13345 5.13918 5.21723 6.25233 7.28750 22.31422 22.48479 22.49198 22.50237 22.52212 22.61064 22.63092 22.63672 22.63835 22.71573 31.44527 41.44757 41.52482 41.54583 41.57732 166.61576 191.47704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.207421 0.838203 -0.504656 -0.290391 -0.464902 -0.282351 -0.670797 0.042451 -0.264515 0.467058 -0.685979 -0.685914 -0.658667 -0.451091 0.242544 -0.774042 -0.480277 0.230005 0.243610 0.232935 0.344600 0.208555 0.253499 0.217487 0.220928 0.234340 0.204278 0.228021 0.209993 0.223348 0.284396 0.236596 0.297480 0.240353 0.246094 0.247470 0.226760 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 S P O O O O N C C C C C C C C C C -0.207421 0.838203 -0.504656 -0.290391 -0.464902 -0.282351 -0.326196 0.272455 0.212030 0.467058 -0.006438 -0.026369 0.002695 -0.166696 0.242544 0.000388 0.240046 0.00000 1.45946291e+00 -2.19731768e-01 9.41968428e-01 2.33260673e+02 1.44741636e+01 1.72580070e+02 4.64003480e-01 9.24978945e+00 1.41636301e+02 -16.5944 -0.0015 -0.0008 -0.0004 2.1419 6.3699 14.7917 31.6255 35.4282 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6042 31.5432 35.2858 44.1421 52.4926 61.1498 73.0019 78.6720 95.7499 104.8965 118.4545 123.0616 146.3597 158.4889 168.7119 191.6339 204.2720 226.8837 236.7435 250.0002 258.5489 267.9483 271.7158 311.8837 359.6677 366.2194 382.0532 395.2189 423.4773 457.2047 464.1515 497.2158 506.2200 545.3935 643.4676 678.2872 693.0832 729.5366 774.3965 784.0380 824.4563 856.4712 862.4606 896.8126 925.7693 943.8105 950.2409 960.5334 977.0540 1022.8886 1053.2701 1075.0988 1092.7731 1113.8206 1114.4060 1124.3834 1127.6385 1131.7128 1157.5235 1182.3810 1211.6530 1268.1981 1318.3075 1336.0003 1341.0041 1362.9934 1377.3575 1390.7133 1393.3776 1397.0235 1401.1353 1421.4458 1448.7478 1454.6131 1456.0072 1464.5705 1470.1087 1471.3303 1472.2888 1473.6033 1477.0494 1487.1566 1489.3811 1601.5323 1645.6630 2978.1083 2983.1458 2984.9916 2987.1521 2988.5059 2991.1399 3023.9149 3057.2982 3071.9882 3077.4059 3082.2696 3082.6724 3091.4497 3097.4622 3097.4914 3103.0949 3123.1180 3127.7212 3170.0098 3546.4861 4.3346 3.9302 3.7814 3.0483 2.9839 3.9153 3.8186 3.1966 4.5999 1.4889 4.7836 1.7388 1.0308 4.6303 3.7158 1.0344 3.9364 1.4336 1.7343 2.2209 2.5046 4.9789 4.8475 3.4753 2.9085 5.9340 3.5819 4.1651 3.9081 1.5803 2.6345 3.9020 2.6275 6.6166 7.4304 8.9343 5.8138 6.2324 1.6161 3.9204 1.6770 1.5852 4.9909 2.6427 1.2184 1.3853 2.5695 7.4096 6.8648 1.8530 1.4976 2.7018 2.2127 1.3680 1.6067 2.9072 1.3329 1.4480 2.0581 1.9574 4.6587 1.1391 1.3802 1.3582 1.2412 1.5048 1.2528 1.2599 1.2368 1.3850 1.2299 1.1226 1.0886 1.0507 1.0538 1.0477 1.0514 1.0452 1.0487 1.0464 1.0440 1.0482 1.0781 9.3677 6.8297 1.0302 1.0433 1.0584 1.0354 1.0364 1.0357 1.0861 1.0974 1.0972 1.1048 1.0994 1.0989 1.0987 1.1012 1.1005 1.1006 1.1000 1.1024 1.0907 1.0764 0.0004 0.0023 0.0028 0.0035 0.0048 0.0086 0.0120 0.0117 0.0248 0.0097 0.0395 0.0155 0.0130 0.0685 0.0623 0.0224 0.0968 0.0435 0.0573 0.0818 0.0986 0.2106 0.2109 0.1992 0.2217 0.4689 0.3080 0.3833 0.4129 0.1946 0.3344 0.5684 0.3967 1.1596 1.8127 2.4218 1.6454 1.9543 0.5710 1.4199 0.6716 0.6851 2.1873 1.2523 0.6152 0.7271 1.3670 4.0278 3.8611 1.1423 0.9789 1.8399 1.5568 0.9999 1.1756 2.1655 0.9986 1.0927 1.6247 1.6123 4.0297 1.0794 1.4133 1.4284 1.3150 1.6470 1.4003 1.4357 1.4148 1.5926 1.4226 1.3365 1.3462 1.3098 1.3163 1.3241 1.3389 1.3332 1.3393 1.3388 1.3420 1.3659 1.4091 14.1565 10.8977 5.3836 5.4703 5.5563 5.4437 5.4537 5.4597 5.8516 6.0434 6.1004 6.1648 6.1539 6.1529 6.1868 6.2250 6.2211 6.2440 6.3215 6.3537 6.4577 7.9764 0.5945 1.0592 0.4869 1.1461 0.7754 1.6034 0.4405 1.8670 2.8200 0.5729 0.2283 1.1895 0.0910 3.3969 1.7243 0.0581 1.0394 1.7885 5.3928 7.2544 1.9836 5.7873 23.5868 7.5408 5.0696 7.3617 9.1444 13.7747 21.0753 38.5093 5.7880 70.9428 5.9080 19.1107 148.3627 136.0390 8.9333 25.6325 64.7401 31.0176 32.9770 39.6877 75.1963 10.1810 2.3716 14.9502 105.5137 214.4058 381.5448 58.4262 2.7528 49.9173 449.6283 10.7831 32.0620 126.6893 2.8799 13.6038 11.8277 18.2018 166.2869 19.0402 25.3224 11.8713 2.8238 53.4977 34.2686 32.4775 17.3706 63.5930 23.3863 3.0658 64.1234 13.4337 5.9448 7.9617 8.2120 18.9184 2.3639 19.4094 4.6384 19.3371 12.7267 231.2814 463.5018 48.0593 32.4030 35.2264 18.0987 28.9103 25.9086 7.2998 3.0321 10.3510 27.8652 5.5487 38.0389 65.0918 39.1677 21.0779 30.6917 2.9950 11.2283 6.6789 41.9338 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 -0.08 0.11 -0.01 -0.01 0.03 0.00 -0.01 0.00 -0.01 0.00 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