Gaussian 09 GINC-KIMIK2022 CBGUSER 000229413 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 275.64729999999986 0 1 AuxInfo=1/0/N:11,10,9,16,17,14,15,8,18,13,12,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33ClSO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s10;s5s6s7;s7;s13;s13;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s7;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-799.inp" -scrdir="/scratch/" chk=000229413.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000229413 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 35 32 16 16 16 14 14 12 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 0 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 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 1 2 2 2 2 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 3 4 6 8 12 12 25 12 13 29 9 19 20 10 21 22 11 23 24 26 27 28 14 15 16 30 17 31 18 32 18 33 1.7235 1.435 1.4445 1.7682 1.7363 1.223 1.4087 1.0278 1.4125 1.4323 1.0219 1.531 1.1113 1.1238 1.5369 1.1108 1.1119 1.526 1.1077 1.1085 1.0967 1.0965 1.0964 1.4123 1.4067 1.3942 1.088 1.3944 1.0971 1.3975 1.091 1.3975 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 12 12 12 13 2 2 2 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 10 10 10 26 26 27 5 5 6 7 7 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 2 2 2 2 2 2 6 6 6 7 7 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 16 16 16 17 17 17 18 18 18 4 6 8 6 8 8 12 25 25 13 29 29 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 26 27 28 27 28 28 6 7 7 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 119.5567 107.3517 111.8883 100.2891 111.3893 104.4922 122.1422 117.6165 119.9146 124.938 119.1735 115.8693 110.4356 112.4729 111.438 109.7723 109.4888 102.9837 111.2145 110.3929 110.2431 109.3035 109.1831 106.3763 111.3084 110.0477 109.9176 109.7875 109.7576 105.8785 111.7797 111.1065 111.851 107.2098 107.3641 107.2748 119.6168 124.4115 115.9473 116.8215 122.6257 120.5528 119.6234 120.985 119.3916 119.5571 120.5948 119.8477 119.1644 120.3709 120.4648 119.3539 120.1794 120.4666 119.0651 119.1867 121.7482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 3 4 4 8 8 3 3 3 4 4 4 6 6 6 2 2 25 25 13 13 29 29 12 12 29 29 2 2 2 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 7 7 15 15 7 7 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 12 25 12 25 12 25 9 19 20 9 19 20 9 19 20 5 7 5 7 5 6 5 6 14 15 14 15 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 26 27 28 26 27 28 26 27 28 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 16 -69.6193 103.8061 164.7914 -21.7831 49.3386 -137.2359 -63.7763 173.2126 58.1481 72.967 -50.0441 -165.1085 -179.6132 57.3757 -57.6888 -12.8802 168.8369 173.8414 -4.4415 -0.3882 177.8023 177.9486 -3.8609 -177.6321 2.347 3.9818 -176.0391 178.7586 -59.7336 57.505 -56.671 64.8368 -177.9247 55.6922 177.2 -65.5614 179.9819 58.0341 -58.1974 57.8404 -64.1074 179.6612 -58.1462 179.906 63.6746 60.172 179.8917 -60.2581 -177.7295 -58.0098 61.8404 -61.7416 57.9781 177.8283 179.8465 -0.1794 -0.133 179.841 -179.8199 0.4131 0.1585 -179.6086 -0.0106 179.9798 -179.9851 0.0054 -0.04 -179.9401 179.7288 -0.1713 -179.9127 0.1309 0.0969 -179.8595 179.9381 -0.1056 -0.1621 179.7942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53071 LenC2= 8657 LenP2D= 26753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.95D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00279 0.00362 0.00422 0.00552 0.00796 0.01108 0.01393 0.01411 0.01678 0.01770 0.01982 0.02046 0.02080 0.02117 0.02123 0.02136 0.02144 0.02148 0.03627 0.03796 0.04403 0.04461 0.04851 0.04901 0.05306 0.05547 0.05557 0.07762 0.08034 0.08211 0.08530 0.09096 0.11591 0.11821 0.12060 0.12654 0.14368 0.15848 0.15994 0.15999 0.16000 0.16002 0.16004 0.16010 0.16083 0.17139 0.17651 0.20526 0.21818 0.21917 0.22004 0.22109 0.22954 0.23367 0.23914 0.24404 0.24999 0.25068 0.25791 0.28947 0.29719 0.30387 0.30723 0.31499 0.32408 0.32503 0.32615 0.32768 0.32843 0.33274 0.34054 0.34060 0.34101 0.34174 0.34660 0.34718 0.35051 0.36147 0.40979 0.41595 0.42745 0.43139 0.44040 0.44451 0.45314 0.45421 0.46168 0.48457 0.55129 0.59195 0.93398 0.99998 RFO step: Lambda=-1.65631501D-07. 1 2 3 0.00107641 0.00000106 0.00000000 0.00000087 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.44709 3.05614 3.06927 3.55282 3.67108 2.39630 2.65507 1.94142 2.64363 2.69313 1.93140 2.88399 2.08292 2.08404 2.93570 2.09150 2.09022 2.91782 2.09401 2.09335 2.08910 2.08773 2.08936 2.68572 2.68418 2.66270 2.07356 2.66680 2.06173 2.66112 2.06636 2.65918 2.06695 2.09298 1.93682 1.92011 1.76135 1.94981 1.76915 2.12537 1.92897 2.17373 2.22590 2.04573 2.01147 1.91440 1.77854 1.77204 2.00519 2.00871 1.95404 1.91625 1.93153 1.91741 1.90882 1.91022 1.87917 1.94637 1.91324 1.90998 1.91341 1.91538 1.86362 1.93847 1.93691 1.93910 1.88272 1.88166 1.88258 2.12408 2.17850 1.98016 2.04499 2.15052 2.08766 2.10629 2.09958 2.07731 2.08838 2.08755 2.10723 2.07435 2.10306 2.10577 2.09124 2.09237 2.09956 2.08001 2.08475 2.11842 -0.94714 1.85847 3.09913 -0.37845 1.09143 -2.38614 -0.93305 -3.06507 1.19948 1.43646 -0.69556 -2.71420 -2.98380 1.16737 -0.85127 -0.44603 2.72599 3.07982 -0.03134 -0.14560 2.96446 3.01150 -0.16163 -3.05232 0.09487 0.07403 -3.06197 3.10525 -1.06910 1.00366 -1.18745 0.92138 2.99415 1.12080 -3.05355 -0.98078 -3.13959 1.02133 -1.01707 1.02111 -1.10116 -3.13956 -1.03366 3.12726 1.08887 1.04496 3.13923 -1.04944 -3.11605 -1.02178 1.07274 -1.07443 1.01984 3.11436 -3.13783 0.00560 -0.00162 -3.14137 -3.14105 0.00913 0.00626 -3.12674 -0.00407 3.14046 3.13570 -0.00294 -0.00519 -3.14052 3.12772 -0.00762 -3.13836 0.00522 0.00028 -3.13932 -3.14019 -0.00060 -0.00488 3.13471 -0.00007 -0.00006 0.00011 -0.00016 0.00004 -0.00007 0.00014 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 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 -0.00051 0.00000 0.00026 -0.00131 0.00004 -0.00011 0.00049 0.00005 -0.00027 0.00000 0.00000 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00010 0.00000 -0.00007 0.00000 0.00010 0.00004 0.00006 0.00005 -0.00002 0.00015 -0.00017 -0.00013 -0.00020 0.00050 0.00011 -0.00019 0.00004 -0.00004 0.00004 0.00000 -0.00006 0.00008 0.00030 0.00000 -0.00029 0.00005 -0.00010 0.00000 -0.00008 0.00009 0.00010 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00003 -0.00002 0.00004 0.00004 0.00002 -0.00003 -0.00006 -0.00003 -0.00026 0.00032 -0.00005 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00010 -0.00007 0.00017 -0.00007 -0.00010 0.00018 -0.00007 -0.00010 0.00014 0.00014 -0.00028 -0.00005 -0.00013 -0.00002 -0.00010 0.00008 0.00000 0.00188 0.00187 0.00169 0.00150 0.00148 0.00130 0.00153 0.00151 0.00133 0.00082 0.00049 0.00094 0.00061 0.00052 0.00085 0.00085 0.00118 -0.00068 -0.00088 -0.00101 -0.00120 -0.00067 -0.00062 -0.00068 -0.00061 -0.00057 -0.00063 -0.00083 -0.00079 -0.00085 -0.00021 -0.00024 -0.00020 -0.00020 -0.00024 -0.00019 -0.00030 -0.00034 -0.00029 0.00006 0.00008 0.00008 0.00007 0.00010 0.00010 0.00008 0.00011 0.00011 -0.00029 -0.00030 -0.00010 -0.00011 0.00016 0.00024 -0.00004 0.00004 0.00016 -0.00001 0.00017 0.00000 0.00012 0.00006 0.00004 -0.00002 -0.00003 -0.00008 0.00013 0.00009 -0.00011 -0.00006 -0.00004 0.00000 0.00001 -0.00003 0.00008 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-0.00028 -0.00023 -0.00028 -0.00013 -0.00008 -0.00013 -0.00014 -0.00009 -0.00016 -0.00013 -0.00009 -0.00016 -0.00012 -0.00007 -0.00015 -0.00005 -0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00008 -0.00007 -0.00005 0.00041 0.00026 0.00003 -0.00012 -0.00025 -0.00044 0.00015 -0.00004 -0.00021 0.00002 -0.00006 0.00017 -0.00016 -0.00013 0.00004 0.00006 0.00015 0.00021 -0.00008 -0.00002 0.00004 -0.00003 0.00001 -0.00005 -0.00051 -0.00004 0.00034 -0.00165 0.00004 -0.00015 0.00055 0.00003 -0.00028 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00007 0.00000 -0.00005 0.00000 0.00007 0.00003 0.00005 0.00003 -0.00009 0.00012 -0.00009 -0.00010 -0.00019 0.00048 0.00027 -0.00001 -0.00014 -0.00003 0.00006 -0.00003 -0.00009 0.00007 0.00024 0.00001 -0.00033 0.00017 -0.00002 -0.00006 -0.00009 0.00012 0.00007 -0.00002 0.00004 0.00005 -0.00001 -0.00006 -0.00003 0.00000 -0.00002 0.00004 -0.00003 0.00002 -0.00002 0.00001 -0.00020 0.00030 -0.00010 0.00004 0.00000 -0.00005 0.00001 0.00003 -0.00004 -0.00002 0.00010 -0.00009 0.00014 -0.00006 -0.00008 0.00016 -0.00008 -0.00008 0.00012 0.00013 -0.00025 -0.00063 -0.00032 -0.00052 -0.00021 -0.00042 -0.00012 0.00179 0.00178 0.00149 0.00139 0.00138 0.00109 0.00144 0.00143 0.00114 0.00122 0.00116 0.00083 0.00077 0.00127 0.00132 0.00117 0.00122 -0.00131 -0.00111 -0.00121 -0.00101 -0.00092 -0.00082 -0.00094 -0.00089 -0.00079 -0.00091 -0.00096 -0.00087 -0.00098 -0.00034 -0.00033 -0.00036 -0.00033 -0.00032 -0.00035 -0.00042 -0.00041 -0.00044 0.00000 0.00004 0.00006 0.00005 0.00009 0.00011 0.00000 0.00004 0.00006 0.00012 -0.00004 -0.00007 -0.00023 -0.00008 -0.00020 0.00012 0.00000 -0.00006 0.00001 0.00010 0.00017 -0.00004 -0.00008 0.00008 0.00004 0.00012 0.00014 0.00005 0.00007 -0.00007 -0.00009 -0.00004 -0.00005 3.44658 3.05610 3.06961 3.55117 3.67112 2.39615 2.65562 1.94145 2.64336 2.69315 1.93139 2.88402 2.08292 2.08404 2.93570 2.09148 2.09022 2.91776 2.09401 2.09336 2.08911 2.08774 2.08937 2.68570 2.68418 2.66263 2.07357 2.66675 2.06173 2.66119 2.06639 2.65924 2.06699 2.09289 1.93694 1.92002 1.76125 1.94962 1.76963 2.12563 1.92896 2.17359 2.22587 2.04579 2.01144 1.91431 1.77860 1.77229 2.00520 2.00838 1.95422 1.91623 1.93147 1.91732 1.90894 1.91030 1.87915 1.94641 1.91330 1.90997 1.91335 1.91535 1.86362 1.93845 1.93696 1.93907 1.88274 1.88164 1.88259 2.12389 2.17881 1.98006 2.04503 2.15053 2.08761 2.10631 2.09961 2.07727 2.08837 2.08765 2.10714 2.07449 2.10301 2.10569 2.09140 2.09229 2.09948 2.08013 2.08488 2.11817 -0.94777 1.85815 3.09861 -0.37865 1.09101 -2.38626 -0.93126 -3.06329 1.20097 1.43784 -0.69418 -2.71311 -2.98236 1.16880 -0.85013 -0.44480 2.72716 3.08065 -0.03057 -0.14433 2.96578 3.01267 -0.16041 -3.05362 0.09376 0.07282 -3.06298 3.10433 -1.06993 1.00272 -1.18834 0.92059 2.99324 1.11983 -3.05442 -0.98177 -3.13994 1.02100 -1.01742 1.02077 -1.10148 -3.13990 -1.03408 3.12685 1.08843 1.04496 3.13927 -1.04937 -3.11600 -1.02169 1.07285 -1.07443 1.01988 3.11442 -3.13771 0.00556 -0.00168 3.14158 -3.14114 0.00893 0.00638 -3.12674 -0.00413 3.14047 3.13581 -0.00277 -0.00522 -3.14060 3.12779 -0.00758 -3.13824 0.00536 0.00033 -3.13925 -3.14026 -0.00069 -0.00492 3.13466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000022 0.005373 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.401772e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 3 4 6 8 12 12 25 12 13 29 9 19 20 10 21 22 11 23 24 26 27 28 14 15 16 30 17 31 18 32 18 33 1.8241 1.6172 1.6242 1.8801 1.9427 1.2681 1.405 1.0274 1.399 1.4251 1.0221 1.5261 1.1022 1.1028 1.5535 1.1068 1.1061 1.544 1.1081 1.1078 1.1055 1.1048 1.1056 1.4212 1.4204 1.409 1.0973 1.4112 1.091 1.4082 1.0935 1.4072 1.0938 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 2 2 12 12 12 13 2 2 2 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 10 10 10 26 26 27 5 5 6 7 7 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 2 2 2 2 2 2 6 6 6 7 7 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 16 16 16 17 17 17 18 18 18 4 6 8 6 8 8 12 25 25 13 29 29 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 26 27 28 27 28 28 6 7 7 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 119.9191 110.9718 110.014 100.9177 111.7159 101.3647 121.7746 110.5219 124.5453 127.5345 117.2114 115.2487 109.6869 101.9026 101.5307 114.8887 115.0908 111.9584 109.7929 110.6686 109.8594 109.3675 109.4476 107.6683 111.5188 109.6207 109.4337 109.6302 109.743 106.7777 111.0662 110.9769 111.1024 107.8719 107.8111 107.8638 121.701 124.8191 113.4547 117.1692 123.216 119.614 120.6818 120.2973 119.0209 119.6554 119.6076 120.7352 118.8514 120.4967 120.6516 119.8194 119.8839 120.2957 119.1757 119.4476 121.3766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 3 4 4 8 8 3 3 3 4 4 4 6 6 6 2 2 25 25 13 13 29 29 12 12 29 29 2 2 2 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 7 7 15 15 7 7 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 12 25 12 25 12 25 9 19 20 9 19 20 9 19 20 5 7 5 7 5 6 5 6 14 15 14 15 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 26 27 28 26 27 28 26 27 28 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 -54.2671 106.4825 177.5669 -21.6834 62.5344 -136.7159 -53.4596 -175.6153 68.7252 82.3029 -39.8528 -155.5123 -170.9591 66.8851 -48.7744 -25.5554 156.1879 176.4609 -1.7957 -8.3424 169.8509 172.546 -9.2608 -174.8849 5.4356 4.2416 -175.4379 177.9175 -61.255 57.5057 -68.0361 52.7914 171.5521 64.2169 -174.9556 -56.1948 -179.8853 58.5177 -58.2736 58.5051 -63.0919 -179.8833 -59.2242 179.1788 62.3875 59.8718 179.8649 -60.1282 -178.5368 -58.5437 61.4632 -61.5604 58.4326 178.4395 -179.7841 0.3211 -0.0926 180.0127 -179.9691 0.5231 0.3589 -179.1489 -0.2334 179.9353 179.6626 -0.1687 -0.2971 -179.9388 179.2051 -0.4366 -179.8149 0.2992 0.0161 -179.8697 -179.9198 -0.0342 -0.2796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.64729999999986 AuxInfo=1/0/N:11,10,9,16,17,14,15,8,18,13,12,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33ClSO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s10;s5s6s7;s7;s13;s13;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s7;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.615414 0.000000 9.775174 1.434979 0.000000 10.655451 1.444484 2.488104 0.000000 6.790563 2.998922 3.344858 4.254836 0.000000 8.206356 1.768184 2.588256 2.474957 2.276637 0.000000 5.927720 4.048680 4.489351 4.854249 2.333129 2.391844 0.000000 9.559165 1.736291 2.632784 2.632608 2.857661 2.770874 4.595324 0.000000 10.898304 2.686028 3.164702 3.250148 4.217445 4.154825 6.084553 1.530952 0.000000 11.164360 4.076151 4.578272 4.652506 4.877133 5.300353 6.930958 2.531539 1.536890 0.000000 12.582141 5.213355 5.515114 5.625536 6.304407 6.635080 8.382447 3.887719 2.528878 1.526005 0.000000 6.873671 2.785915 3.292032 3.797207 1.223008 1.408709 1.412512 3.217270 4.685522 5.570564 6.997865 0.000000 4.496834 5.299932 5.624699 6.220847 2.928618 3.751452 1.432315 5.592699 7.058715 7.712135 9.183397 2.522698 0.000000 3.989021 6.469652 6.806747 7.238077 4.321758 4.801567 2.423144 6.893592 8.385389 9.067266 10.550187 3.759183 1.412309 0.000000 3.991695 5.659712 5.874214 6.780214 2.801708 4.398233 2.490572 5.606861 6.963995 7.398680 8.838097 3.000173 1.406706 2.448111 0.000000 2.695131 7.708475 7.984465 8.556060 5.284109 6.098145 3.708244 7.984745 9.449071 10.000353 11.481371 4.941783 2.425899 1.394199 2.816533 0.000000 2.696782 7.043657 7.207608 8.172825 4.136653 5.785892 3.751119 6.906758 8.216743 8.520184 9.935002 4.392490 2.420369 2.812456 1.394358 2.441625 0.000000 1.723487 7.937898 8.141113 8.948673 5.191395 6.492243 4.204405 7.973245 9.358356 9.741808 11.189092 5.176918 2.773348 2.407466 2.409932 1.397530 1.397523 0.000000 9.536268 2.392684 3.579376 2.883469 3.173250 2.977967 4.645817 1.111334 2.174854 2.750721 4.173232 3.407014 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74381 1.22406 0.97424 1.01008 1.08605 0.92471 1.78830 1.79850 1.80232 0.22793 0.22732 0.22756 0.74603 0.87334 0.91587 0.63115 0.85142 0.96038 0.74092 1.22755 0.97498 1.00675 1.16190 0.37221 1.79650 1.80167 1.80075 0.20966 0.20755 0.20730 0.69867 0.77501 0.75893 0.46851 0.38460 0.19454 1.13254 0.85902 0.95986 1.02380 1.19556 1.25348 0.96308 0.43238 0.45302 0.24898 1.13252 0.85905 0.95573 1.02521 1.15558 1.11607 1.14435 0.41194 0.38205 0.39662 1.13239 0.85931 0.96401 0.84562 1.29275 1.06425 1.07581 0.43713 0.23876 0.37589 1.15923 0.83100 0.80819 0.83921 0.93187 1.00745 1.16057 0.22651 0.31293 0.48234 1.15911 0.83118 0.81757 0.75440 0.95221 0.99690 1.17361 0.14146 0.20325 0.46734 1.17414 0.81406 0.72354 0.74877 0.94479 0.83097 0.96274 0.13837 0.06823 0.20971 1.17426 0.81424 0.72126 0.62877 0.84648 0.88909 0.93311 0.05935 0.08936 0.18222 1.17428 0.81429 0.72521 0.60400 0.88707 0.85847 0.91583 0.08687 0.09704 0.17190 1.17422 0.81435 0.72604 0.67875 0.87408 0.92430 0.92382 0.13773 0.22315 0.22097 1.17444 0.81440 0.79477 0.09242 0.85357 0.85963 0.79649 0.03142 0.03485 0.12845 1.17439 0.81410 0.76690 0.29398 0.83823 0.90452 0.83425 -0.10269 -0.15231 0.13840 1.17431 0.81411 0.74863 0.53481 0.91082 0.91767 0.81528 0.07547 0.20137 0.24748 1.17432 0.81408 0.75223 0.54181 0.96597 0.88689 0.78776 0.10357 0.06946 0.21095 1.17435 0.81409 0.75352 0.49892 0.94452 0.89128 0.79466 0.12381 -0.00951 0.19538 1.17436 0.81404 0.75243 0.52415 0.90764 0.92919 0.79190 -0.07579 0.17336 0.21554 1.17435 0.81401 0.75330 0.60562 0.83560 0.90711 0.86216 -0.03150 0.02660 0.22351 0.49716 0.23691 0.48310 0.19323 0.50932 0.26030 0.50737 0.25697 0.51391 0.28691 0.51309 0.28158 0.48128 0.17146 0.51366 0.26616 0.51401 0.26068 0.51382 0.26810 0.49632 0.20405 0.51853 0.24945 0.50133 0.18554 0.51348 0.23167 0.51298 0.23182 0.1381 -0.3378 3.0322 3.0541 -128.7739 -116.3523 -127.0581 26.4607 -1.0213 5.9602 -4.7125 7.7091 -2.9967 26.4607 -1.0213 5.9602 -89.8029 19.0895 -17.6298 36.3285 -23.5690 10.6532 3.2139 -1.7723 -1.5381 14.9065 -11495.0657 -1619.3522 -339.2352 733.2907 145.7192 314.3808 -16.6579 41.5696 -39.7127 -2242.4875 -1998.5051 -343.5860 2.2000 37.4663 105.7773 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 0 275.64729999999986 AuxInfo=1/0/N:11,10,9,16,17,14,15,8,18,13,12,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33ClSO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s10;s5s6s7;s7;s13;s13;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s7;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.900847 0.000000 10.039845 1.617237 0.000000 11.029123 1.624186 2.806012 0.000000 7.022817 3.158975 3.493835 4.595382 0.000000 8.322808 1.880072 2.885582 2.707275 2.335480 0.000000 6.061298 4.082648 4.548609 5.012687 2.364502 2.344300 0.000000 10.065900 1.942652 2.922306 2.957495 3.134801 2.957698 4.831544 0.000000 11.331050 2.846146 3.291741 3.620851 4.368280 4.322835 6.229509 1.526142 0.000000 11.725485 4.260500 4.740264 5.018517 5.077373 5.465299 7.142377 2.519550 1.553503 0.000000 13.085031 5.403333 5.614790 6.028238 6.452509 6.823636 8.558970 3.899053 2.560691 1.544043 0.000000 7.042750 2.879344 3.439803 4.043111 1.268066 1.405001 1.398951 3.460052 4.836691 5.764624 7.166386 0.000000 4.637908 5.381775 5.713060 6.410461 2.996735 3.714137 1.425142 5.886715 7.259831 8.001561 9.424603 2.533254 0.000000 4.105564 6.507651 6.855980 7.347649 4.395863 4.736208 2.429121 7.171388 8.579073 9.361231 10.799908 3.766611 1.421224 0.000000 4.116587 5.852322 6.053673 7.101062 2.907858 4.433782 2.503273 5.984102 7.246056 7.773296 9.151646 3.058491 1.420408 2.456127 0.000000 2.795515 7.800358 8.076032 8.715731 5.394648 6.065330 3.733406 8.320134 9.703004 10.369479 11.800766 4.981371 2.459466 1.409042 2.842211 0.000000 2.798474 7.260848 7.406574 8.507219 4.265402 5.828792 3.775720 7.319065 8.545632 8.960132 10.312619 4.465242 2.447990 2.820981 1.411212 2.454926 0.000000 1.824121 8.107820 8.298316 9.210448 5.322583 6.505444 4.237375 8.365555 9.670007 10.172780 11.563157 5.242843 2.813790 2.425564 2.438576 1.408202 1.407180 0.000000 10.246124 2.423236 3.762701 2.935894 3.608112 3.074694 4.985170 1.102231 2.227089 2.893736 4.316317 3.727578 6.059599 7.257151 6.261695 8.423016 7.579017 8.544965 0.000000 9.132833 2.417979 3.108868 3.748614 2.263026 2.891171 4.286671 1.102824 2.229968 2.865969 4.297231 2.915254 5.159266 6.513373 5.069091 7.564436 6.360318 7.480272 1.827626 0.000000 12.198391 3.034367 3.580061 3.298519 5.197000 4.692507 6.816772 2.178632 1.106776 2.186026 2.787676 5.462099 7.962462 9.218001 8.094614 10.414716 9.433697 10.492671 2.547043 3.133043 0.000000 11.296084 2.986345 2.843856 3.981582 4.378974 4.546832 6.312846 2.167827 1.106096 2.186558 2.794420 4.933667 7.299858 8.639523 7.224477 9.734923 8.503369 9.656956 3.120365 2.557031 1.786478 0.000000 11.898301 4.574013 5.367995 5.105107 5.401873 5.605429 7.310313 2.747949 2.190287 1.108103 2.182097 5.981986 8.177541 9.486735 8.009204 10.500948 9.185491 10.348120 2.677151 3.192408 2.539567 3.100987 0.000000 10.984153 4.543557 4.908635 5.569167 4.630610 5.489044 6.851301 2.742927 2.187609 1.107755 2.183290 5.511829 7.544137 8.935568 7.140700 9.838049 8.239927 9.511874 3.230299 2.638458 3.098877 2.532739 1.778672 0.000000 8.608723 2.438109 3.460881 2.666252 3.278075 1.027357 2.581874 3.755182 5.072248 6.271410 7.602066 2.160212 3.993483 4.753584 4.963715 6.144714 6.305323 6.789782 3.696051 3.848670 5.269370 5.341868 6.329858 6.394150 0.000000 13.087523 5.516286 5.402755 6.286269 6.496113 7.006048 8.658128 4.226447 2.821804 2.198482 1.105505 7.270227 9.492572 10.885624 9.169265 11.863541 10.310765 11.586656 4.868962 4.510304 3.147735 2.601992 3.107951 2.547337 7.822847 0.000000 13.476545 6.361724 6.628713 7.004710 7.104336 7.655230 9.272543 4.710488 3.525823 2.196806 1.104781 7.900719 10.044443 11.428511 9.664319 12.358781 10.747052 12.031910 5.017867 4.988228 3.804222 3.808351 2.524721 2.525577 8.458695 1.786706 0.000000 13.866221 5.541624 5.825483 5.877403 7.068654 7.097732 9.026834 4.229643 2.824459 2.199042 1.105640 7.634006 10.004977 11.343780 9.863025 12.420497 11.083610 12.284714 4.519041 4.856411 2.597229 3.160916 2.545787 3.109106 7.769880 1.786709 1.786723 0.000000 6.525238 4.251887 4.777400 4.889231 3.239805 2.461328 1.022052 5.292762 6.691451 7.723198 9.125662 2.075880 2.078031 2.534242 3.379650 3.940371 4.525304 4.732221 5.357115 4.926585 7.142143 6.804747 7.848658 7.550018 2.272625 9.248111 9.894285 9.494115 0.000000 4.961039 6.537563 6.956034 7.160266 4.913224 4.725288 2.645031 7.417757 8.847534 9.744163 11.185989 4.039840 2.190293 1.097282 3.453552 2.165539 3.918230 3.417287 7.431546 6.899474 9.374204 8.944927 9.830389 9.430589 4.505914 11.301791 11.873363 11.638356 2.301853 0.000000 4.979178 5.314178 5.462824 6.693815 2.188528 4.160329 2.750958 5.218396 6.383884 6.827606 8.167310 2.768491 2.176963 3.443121 1.091023 3.933149 2.180735 3.432296 5.594146 4.225802 7.297669 6.329316 7.123141 6.139922 4.880261 8.158328 8.654893 8.924482 3.751854 4.353989 0.000000 2.928415 8.685175 8.975603 9.495379 6.431893 6.908478 4.606528 9.296695 10.701365 11.401389 12.843600 5.924113 3.452039 2.178278 3.935669 1.093468 3.445221 2.179165 9.354872 8.584038 11.373194 10.746709 11.505012 10.896744 6.867430 12.918364 13.413085 13.436946 4.630783 2.496350 5.026603 0.000000 2.927472 7.818192 7.891477 9.159586 4.701356 6.542846 4.670758 7.668091 8.787837 9.048133 10.335121 5.148809 3.440113 3.914739 2.173942 3.443233 1.093784 2.174720 7.981293 6.639028 9.746150 8.707140 9.307764 8.227102 7.125032 10.297243 10.681902 11.182607 5.499615 5.011971 2.513806 4.345017 0.000000 0.7198952 0.1041262 0.0938529 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53071 LenC2= 8520 LenP2D= 26152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.62D-04 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= 206 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1619.41161296647 -1619.24280255509 0.168810411383 -1619.86558739616 -0.622784841065 -1619.85027793621 0.015309459951 -1620.03397890334 -0.183700967130 -1620.11237653538 -0.078397632044 -1620.11499607074 -0.002619535359 -1620.11593007258 -0.000934001840 -1620.11602131524 -0.000091242664 -1620.11602791229 -0.000006597050 -1620.11608270246 -0.000054790170 -1620.11608269431 0.000000008155 -1620.11608296300 -0.000000268693 -1620.11608310518 -0.000000142183 -1620.11608314085 -0.000000035670 -1620.11608314289 -0.000000002041 -1620.11608314310 -0.000000000202 -1620.11608314310 -0.000000000001 -1620.11608314308 0.000000000014 -1620.11608314 19 1.616074481850e+03 -6.882920158956e+03 2.113854059767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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. 5.43518706e-02 -1.32899194e-01 1.19296162e+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 17 16 8 8 8 7 7 6 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 0.041382605 -0.023232718 -0.004958194 0.087916783 -0.076025417 0.067864126 -0.010631944 0.012579543 -0.198039090 -0.099658911 0.121818843 0.106872283 -0.006395785 -0.057983528 -0.024111916 0.051829380 0.005731774 0.016325239 -0.008664298 -0.003571011 -0.002558756 -0.003634681 -0.084938804 0.019915805 -0.010218914 0.006205972 -0.004783469 0.005624338 -0.001800620 0.002223630 -0.003992582 -0.004168341 -0.000194467 0.012800732 0.052069506 0.020179462 -0.013022249 0.012876212 0.004375418 -0.003620737 0.000587926 -0.000126856 -0.012918229 -0.008801518 -0.004775928 0.005634455 0.005064550 0.002228684 0.001346909 -0.003772630 -0.001263350 -0.020656012 0.010423682 0.002057857 -0.000628785 0.012876238 -0.003304134 -0.005956593 0.017569883 -0.000903013 0.000906666 -0.001262878 -0.000343777 0.001287619 -0.000325699 0.002566412 -0.000280923 0.000869208 0.000974541 0.000318171 0.000529809 -0.000834710 -0.008869332 -0.001084971 -0.001418338 0.000186203 0.000983960 -0.005993227 -0.000990894 -0.005449655 0.001614985 -0.003425736 0.004203859 0.003127166 -0.001310972 -0.000354101 -0.000488401 -0.000894914 0.005451680 0.002085389 0.004058197 0.003858104 0.001876213 0.002031629 0.000446709 0.000351875 0.000448802 -0.001375570 -0.000541459 0.198039090 0.034281432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1620.20121064808 -1620.20123569761 -0.000025049527 -1620.20122959601 0.000006101598 -1620.20123619919 -0.000006603180 -1620.20123638941 -0.000000190223 -1620.20123640356 -0.000000014145 -1620.20123640533 -0.000000001772 -1620.20123640540 -0.000000000072 -1620.20123640546 -0.000000000055 -1620.20123640543 0.000000000025 -1620.20123641 10 1.614210224425e+03 -6.776584139207e+03 2.062195375727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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 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 -100.705966 -88.316016 -18.781802 -18.778786 -18.761299 -14.069069 -14.058095 -10.063084 -9.977800 -9.972064 -9.964747 -9.933912 -9.932905 -9.928703 -9.924897 -9.921446 -9.916666 -9.896505 -9.184969 -7.906609 -7.010743 -6.996972 -6.996680 -5.926337 -5.925700 -5.923103 -0.998550 -0.982442 -0.896294 -0.893530 -0.846053 -0.813014 -0.765697 -0.760579 -0.705447 -0.702269 -0.684210 -0.642142 -0.604521 -0.588244 -0.569209 -0.553547 -0.544246 -0.533154 -0.508524 -0.478812 -0.459249 -0.445107 -0.438748 -0.428776 -0.420083 -0.413816 -0.411542 -0.402795 -0.399951 -0.391746 -0.382113 -0.366533 -0.362494 -0.350412 -0.338902 -0.333124 -0.326944 -0.318953 -0.314711 -0.303729 -0.282105 -0.272333 -0.269398 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5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74383 1.22402 0.97457 1.01043 1.08768 0.92834 1.78616 1.79902 1.80237 0.22858 0.22764 0.22786 0.71237 0.87533 0.91289 0.64734 0.89229 0.97683 0.74109 1.22730 0.97850 1.00493 1.15625 0.56528 1.79411 1.79885 1.79643 0.21082 0.20877 0.20810 0.64800 0.72428 0.70351 0.49087 0.43669 0.26978 1.13289 0.85887 0.98258 1.02214 1.18305 1.25305 0.81877 0.47723 0.50189 0.27490 1.13288 0.85889 0.97985 1.01890 1.12683 1.03128 1.10166 0.46083 0.39843 0.43676 1.13250 0.85922 0.96923 0.86541 1.28209 1.02881 1.07792 0.44196 0.25751 0.38625 1.15939 0.83092 0.82127 0.84195 0.90317 1.01676 1.11438 0.25111 0.29248 0.45937 1.15910 0.83117 0.82037 0.74452 0.95786 0.99344 1.17666 0.12646 0.19274 0.47030 1.17446 0.81393 0.73697 0.77914 0.94533 0.72768 0.93207 0.14428 0.11568 0.20073 1.17427 0.81427 0.72464 0.62366 0.85627 0.88445 0.92973 0.05790 0.08872 0.15207 1.17431 0.81430 0.72524 0.61519 0.88435 0.85166 0.91157 0.09900 0.10063 0.16893 1.17425 0.81438 0.72510 0.68858 0.87027 0.91897 0.91370 0.14600 0.22073 0.21206 1.17449 0.81444 0.79450 0.11797 0.84320 0.85110 0.79557 0.06048 0.03955 0.12540 1.17440 0.81413 0.76675 0.29825 0.83214 0.91148 0.82614 -0.10542 -0.15834 0.15112 1.17434 0.81413 0.74816 0.54743 0.90418 0.91365 0.80967 0.07578 0.19027 0.25276 1.17435 0.81409 0.75313 0.54926 0.95615 0.88737 0.78128 0.10851 0.08191 0.21626 1.17438 0.81411 0.75462 0.51332 0.93929 0.89144 0.78512 0.11271 -0.00470 0.20299 1.17439 0.81407 0.75391 0.53375 0.89926 0.93215 0.78289 -0.08105 0.16401 0.22145 1.17449 0.81402 0.74912 0.64496 0.79112 0.89918 0.84716 -0.03315 0.00790 0.22573 0.50483 0.22611 0.49566 0.17481 0.50994 0.26744 0.50773 0.25343 0.51349 0.28349 0.51289 0.27627 0.48224 0.18212 0.51013 0.27061 0.51042 0.26567 0.51026 0.27400 0.49650 0.20065 0.51447 0.25980 0.50422 0.18410 0.51134 0.23194 0.51098 0.23325 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 Cl S O O O N N C 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 -0.057555 1.036449 -0.505358 -0.546297 -0.300900 -0.690795 -0.472633 -0.570269 -0.305972 -0.345174 -0.684035 0.383312 0.489336 -0.430362 -0.322328 -0.183284 -0.194828 -0.120527 0.269057 0.329534 0.222628 0.238844 0.203018 0.210841 0.335640 0.219267 0.223907 0.215742 0.302850 0.225726 0.311684 0.256721 0.255766 0.00000 -1.61551818e-01 -1.80140969e-01 1.25539113e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4106 -0.4579 3.1909 3.2496 -128.0645 -118.1842 -127.7734 28.7364 -1.8606 5.1030 -3.3905 6.4899 -3.0994 28.7364 -1.8606 5.1030 -160.1722 3.1351 -20.7480 37.6392 -26.9350 14.3564 -6.6510 -3.9516 -5.4093 16.0418 -12386.8292 -1678.4129 -368.9503 781.2031 197.6315 314.3498 -54.2535 117.0963 -68.0178 -2372.4195 -2150.7773 -358.1974 -14.2647 67.7434 95.3027 0 -1620.2012364 5.275E-9 5.101E-5 -2.5207291,4.8250507,-2.3043216,21.3648155,-1.3833427,3.7939644 C01 [X(C11H15Cl1N2O3S1)] -0.1615518 -0.180141 1.2553911 @ -0.000059870 0.000032362 0.000012571 0.000220338 -0.000043563 -0.000064836 -0.000004331 0.000002702 0.000052869 -0.000053139 0.000077466 0.000043761 -0.000005236 0.000069467 0.000027411 -0.000297421 0.000061901 -0.000034472 -0.000060329 -0.000001911 -0.000002418 -0.000013074 -0.000015013 0.000024914 -0.000010515 -0.000012410 -0.000002831 0.000002036 0.000002586 0.000000120 0.000003723 -0.000012774 0.000011200 0.000178824 -0.000141648 -0.000066878 0.000005586 0.000015696 0.000010593 0.000014322 -0.000014212 -0.000004615 0.000007645 -0.000007603 -0.000009893 -0.000051332 0.000021678 -0.000006327 -0.000032145 0.000038793 0.000013696 0.000105765 -0.000060326 -0.000011028 -0.000007232 0.000004596 0.000001248 -0.000001519 -0.000015724 -0.000007326 0.000008773 0.000001947 -0.000001318 0.000006660 0.000002106 -0.000001953 -0.000004164 -0.000002945 0.000002890 -0.000001429 -0.000003255 0.000002735 0.000025757 0.000009300 -0.000010055 0.000004002 -0.000002749 0.000004813 0.000002592 -0.000000557 0.000007138 0.000003217 0.000000665 0.000003249 0.000001794 -0.000001158 0.000003149 0.000002348 0.000004453 -0.000006251 0.000004301 -0.000009519 0.000004934 0.000003744 0.000006021 -0.000000376 0.000000311 -0.000006371 0.000003283 275.64729999999986 AuxInfo=1/0/N:11,10,9,16,17,14,15,8,18,13,12,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33ClSO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s10;s5s6s7;s7;s13;s13;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s7;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000229413 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15ClN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.64729999999986 0 1 AuxInfo=1/0/N:11,10,9,16,17,14,15,8,18,13,12,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33ClSO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s10;s5s6s7;s7;s13;s13;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s7;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1587.inp" -scrdir="/scratch/" chk=000229413-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 000229413 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 35 32 16 16 16 14 14 12 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 0 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 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| 0.000378 0.000090 0.083113 0.029709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.425539e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.9772712350 226 516 226 76 76 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 33 33 33 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 0 275.64729999999986 AuxInfo=1/0/N:11,10,9,16,17,14,15,8,18,13,12,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33ClSO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s10;s5s6s7;s7;s13;s13;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s7;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.900847 0.000000 10.039845 1.617237 0.000000 11.029123 1.624186 2.806012 0.000000 7.022817 3.158975 3.493835 4.595382 0.000000 8.322808 1.880072 2.885582 2.707275 2.335480 0.000000 6.061298 4.082648 4.548610 5.012687 2.364502 2.344300 0.000000 10.065900 1.942653 2.922305 2.957496 3.134801 2.957699 4.831544 0.000000 11.331050 2.846146 3.291741 3.620851 4.368281 4.322836 6.229509 1.526142 0.000000 11.725486 4.260501 4.740264 5.018518 5.077374 5.465299 7.142378 2.519550 1.553504 0.000000 13.085031 5.403334 5.614789 6.028239 6.452510 6.823636 8.558970 3.899052 2.560691 1.544043 0.000000 7.042750 2.879343 3.439803 4.043111 1.268065 1.405000 1.398951 3.460052 4.836691 5.764624 7.166386 0.000000 4.637907 5.381775 5.713061 6.410462 2.996735 3.714137 1.425142 5.886716 7.259832 8.001562 9.424603 2.533255 0.000000 4.105564 6.507651 6.855980 7.347649 4.395862 4.736207 2.429120 7.171388 8.579073 9.361232 10.799908 3.766611 1.421224 0.000000 4.116587 5.852322 6.053673 7.101062 2.907857 4.433782 2.503273 5.984102 7.246057 7.773296 9.151645 3.058491 1.420408 2.456127 0.000000 2.795515 7.800357 8.076032 8.715730 5.394647 6.065330 3.733406 8.320134 9.703004 10.369480 11.800766 4.981371 2.459465 1.409042 2.842211 0.000000 2.798475 7.260848 7.406574 8.507219 4.265401 5.828792 3.775720 7.319065 8.545632 8.960132 10.312619 4.465242 2.447990 2.820981 1.411212 2.454926 0.000000 1.824120 8.107820 8.298316 9.210449 5.322583 6.505444 4.237375 8.365556 9.670008 10.172781 11.563158 5.242843 2.813789 2.425564 2.438577 1.408201 1.407181 0.000000 10.246124 2.423236 3.762701 2.935894 3.608112 3.074694 4.985170 1.102232 2.227090 2.893738 4.316318 3.727578 6.059599 7.257150 6.261694 8.423016 7.579017 8.544965 0.000000 9.132833 2.417980 3.108867 3.748615 2.263027 2.891171 4.286672 1.102824 2.229968 2.865969 4.297230 2.915254 5.159267 6.513373 5.069091 7.564436 6.360318 7.480273 1.827627 0.000000 12.198391 3.034368 3.580061 3.298519 5.197000 4.692508 6.816773 2.178632 1.106775 2.186027 2.787676 5.462099 7.962463 9.218001 8.094614 10.414716 9.433697 10.492671 2.547044 3.133044 0.000000 11.296083 2.986345 2.843855 3.981582 4.378974 4.546832 6.312846 2.167826 1.106097 2.186558 2.794421 4.933666 7.299858 8.639523 7.224476 9.734922 8.503368 9.656956 3.120365 2.557030 1.786479 0.000000 11.898300 4.574013 5.367994 5.105107 5.401873 5.605429 7.310313 2.747948 2.190287 1.108103 2.182097 5.981985 8.177541 9.486735 8.009203 10.500947 9.185491 10.348120 2.677151 3.192408 2.539567 3.100987 0.000000 10.984153 4.543558 4.908635 5.569168 4.630611 5.489045 6.851302 2.742927 2.187610 1.107755 2.183290 5.511830 7.544138 8.935569 7.140700 9.838049 8.239927 9.511875 3.230300 2.638458 3.098878 2.532740 1.778672 0.000000 8.608724 2.438108 3.460881 2.666251 3.278075 1.027357 2.581875 3.755183 5.072248 6.271410 7.602066 2.160212 3.993484 4.753584 4.963715 6.144714 6.305323 6.789783 3.696050 3.848671 5.269369 5.341867 6.329857 6.394150 0.000000 13.087523 5.516286 5.402754 6.286270 6.496113 7.006048 8.658128 4.226446 2.821803 2.198482 1.105505 7.270226 9.492572 10.885624 9.169265 11.863540 10.310764 11.586656 4.868962 4.510304 3.147734 2.601992 3.107951 2.547337 7.822847 0.000000 13.476545 6.361725 6.628713 7.004711 7.104337 7.655230 9.272543 4.710488 3.525823 2.196806 1.104782 7.900718 10.044444 11.428511 9.664318 12.358781 10.747052 12.031911 5.017868 4.988227 3.804223 3.808352 2.524721 2.525577 8.458695 1.786706 0.000000 13.866221 5.541625 5.825482 5.877404 7.068655 7.097732 9.026834 4.229643 2.824459 2.199042 1.105640 7.634006 10.004978 11.343780 9.863025 12.420497 11.083610 12.284715 4.519042 4.856411 2.597229 3.160917 2.545788 3.109106 7.769880 1.786709 1.786723 0.000000 6.525239 4.251886 4.777401 4.889231 3.239805 2.461328 1.022052 5.292763 6.691452 7.723199 9.125662 2.075881 2.078032 2.534242 3.379650 3.940371 4.525304 4.732222 5.357114 4.926586 7.142143 6.804747 7.848658 7.550018 2.272626 9.248111 9.894285 9.494116 0.000000 4.961039 6.537563 6.956034 7.160266 4.913224 4.725288 2.645031 7.417758 8.847534 9.744163 11.185989 4.039841 2.190293 1.097282 3.453552 2.165539 3.918231 3.417287 7.431546 6.899475 9.374204 8.944927 9.830389 9.430589 4.505915 11.301791 11.873363 11.638356 2.301853 0.000000 4.979178 5.314178 5.462824 6.693815 2.188528 4.160329 2.750958 5.218396 6.383885 6.827607 8.167310 2.768491 2.176963 3.443121 1.091022 3.933148 2.180734 3.432296 5.594146 4.225803 7.297670 6.329316 7.123142 6.139922 4.880262 8.158329 8.654893 8.924483 3.751854 4.353989 0.000000 2.928414 8.685175 8.975604 9.495379 6.431892 6.908478 4.606528 9.296696 10.701366 11.401389 12.843600 5.924114 3.452039 2.178278 3.935669 1.093468 3.445221 2.179164 9.354872 8.584039 11.373195 10.746709 11.505012 10.896745 6.867430 12.918364 13.413085 13.436947 4.630783 2.496350 5.026603 0.000000 2.927472 7.818192 7.891477 9.159587 4.701356 6.542847 4.670758 7.668092 8.787838 9.048133 10.335121 5.148809 3.440113 3.914740 2.173943 3.443233 1.093785 2.174721 7.981293 6.639029 9.746151 8.707140 9.307764 8.227102 7.125033 10.297243 10.681902 11.182607 5.499616 5.011972 2.513806 4.345017 0.000000 C11H15ClN2O3S 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 0 275.64729999999986 AuxInfo=1/0/N:11,10,9,16,17,14,15,8,18,13,12,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33ClSO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s10;s5s6s7;s7;s13;s13;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s7;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7198951 0.1041262 0.0938529 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53071 LenC2= 8520 LenP2D= 26152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.62D-04 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= 206 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1619.44559853821 -1618.87372196097 0.571876577242 -1619.69979832852 -0.826076367553 -1619.69172040138 0.008077927137 -1619.91919008859 -0.227469687209 -1620.11182654118 -0.192636452585 -1620.19354533498 -0.081718793809 -1620.19870964161 -0.005164306621 -1620.20075956068 -0.002049919080 -1620.20112755929 -0.000367998610 -1620.20115429361 -0.000026734310 -1620.20115914553 -0.000004851930 -1620.20123310053 -0.000073954998 -1620.20123309734 0.000000003188 -1620.20123295886 0.000000138487 -1620.20123340544 -0.000000446582 -1620.20123355863 -0.000000153188 -1620.20123356414 -0.000000005511 -1620.20123356464 -0.000000000503 -1620.20123356472 -0.000000000077 -1620.20123356473 -0.000000000016 -1620.20123356 21 1.614210182524e+03 -6.776583902316e+03 2.062195214993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858120. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 5.74D+02 1.14D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.80D+02 2.81D+00. 99 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 7.77D-01 1.56D-01. 99 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 9.07D-04 5.25D-03. 73 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.38D-07 2.95D-05. 13 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.52D-11 3.47D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.42D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 485 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.520 9.790 178.367 -1.694 12.136 108.416 467.978 35.686 368.231 -3.616 53.589 238.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1920.800S Fri Jan 5 13:53:22 2018 -100.70597 -88.31601 -18.78180 -18.77878 -18.76129 -14.06906 -14.05809 -10.06308 -9.97781 -9.97207 -9.96475 -9.93392 -9.93291 -9.92871 -9.92490 -9.92146 -9.91667 -9.89650 -9.18497 -7.90660 -7.01075 -6.99698 -6.99669 -5.92633 -5.92569 -5.92310 -0.99855 -0.98244 -0.89629 -0.89353 -0.84605 -0.81302 -0.76570 -0.76058 -0.70545 -0.70227 -0.68421 -0.64214 -0.60452 -0.58825 -0.56921 -0.55355 -0.54425 -0.53315 -0.50853 -0.47880 -0.45925 -0.44511 -0.43875 -0.42878 -0.42008 -0.41382 -0.41154 -0.40279 -0.39995 -0.39175 -0.38211 -0.36654 -0.36250 -0.35042 -0.33891 -0.33313 -0.32695 -0.31895 -0.31471 -0.30373 -0.28210 -0.27234 -0.26940 -0.26420 -0.25461 -0.25388 -0.24888 -0.24701 -0.24229 -0.20865 -0.11133 -0.06761 -0.05985 -0.05608 -0.02331 -0.01871 -0.00750 0.01097 0.02065 0.06955 0.07346 0.08008 0.08514 0.08812 0.11163 0.11353 0.12562 0.13089 0.13832 0.14066 0.14558 0.15411 0.15903 0.16337 0.16641 0.16992 0.17817 0.20624 0.20799 0.21366 0.22362 0.23110 0.24653 0.25278 0.25741 0.26934 0.27153 0.27544 0.28219 0.28781 0.28954 0.29712 0.30009 0.31539 0.32428 0.33049 0.33345 0.34525 0.34908 0.35599 0.36136 0.38018 0.38737 0.39036 0.39598 0.40129 0.40848 0.41184 0.41495 0.42356 0.44100 0.44680 0.46130 0.46980 0.47399 0.48506 0.49742 0.50559 0.51971 0.54024 0.57046 0.58934 0.60053 0.60285 0.60684 0.61776 0.62841 0.66454 0.67679 0.68520 0.69472 0.71463 0.72797 0.74079 0.75272 0.76936 0.77823 0.79511 0.80073 0.81503 0.82333 0.84433 0.86123 0.87491 0.90350 0.92496 0.93268 0.94151 0.96679 0.96840 0.98042 0.99331 1.00553 1.02014 1.03497 1.03771 1.06798 1.08309 1.09837 1.10293 1.14715 1.15788 1.17260 1.19679 1.22509 1.26662 1.27026 1.32980 1.36747 1.39299 1.40814 1.44748 1.55220 1.69379 5.06541 5.09266 5.12492 5.87198 5.90331 5.90658 7.29702 8.80189 22.24914 22.36384 22.46705 22.50642 22.55204 22.56540 22.60448 22.62080 22.63883 22.67140 22.75286 31.42992 31.48768 41.40672 41.42661 41.53002 191.52417 217.70333 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 Cl S O O O N N C 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 -0.057584 1.036481 -0.505394 -0.546307 -0.300882 -0.690781 -0.472514 -0.570107 -0.306104 -0.345309 -0.683837 0.383286 0.489056 -0.430396 -0.322163 -0.183285 -0.194763 -0.120478 0.269030 0.329505 0.222649 0.238861 0.203035 0.210867 0.335639 0.219217 0.223867 0.215690 0.302824 0.225721 0.311695 0.256711 0.255769 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O O O N N C C C C C C C C C C C -0.057584 1.036481 -0.505394 -0.546307 -0.300882 -0.355141 -0.169690 0.028428 0.155405 0.068593 -0.025063 0.383286 0.489056 -0.204675 -0.010467 0.073426 0.061006 -0.120478 0.00000 -1.84804406e-01 5.29712405e-02 -1.26394369e+00 3.05519929e+02 9.79014577e+00 1.78366767e+02 -1.69369492e+00 1.21355986e+01 1.08415593e+02 -3.6487 -0.0017 -0.0015 0.0015 4.6820 6.6892 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