Gaussian 09 GINC-KIMIK2019 CBGUSER 000207864 EM64L-G09RevD.01 13-Nov-2017 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 321.22516099999984 0 1 AuxInfo=1/0/N:18,19,20,12,16,17,13,14,10,15,11,9,5,6,7,8,4,3,2,1/E:(2,3)(5,6)(7,8)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4OO1O1OONCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s9;s1;s10;s11;s11;s4;s13s15;s14s15;s12;s7;s8;s10;s10;s9;s12;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27681.inp" -scrdir="/scratch/" chk=000207864.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 000207864 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 32 32 31 16 16 16 16 16 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 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 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 0 0 1 0 0 0 0 0 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 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 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 R37 R38 1 1 1 1 2 3 3 3 4 7 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 5 6 9 11 3 4 7 8 15 19 20 10 23 12 21 22 13 14 18 24 25 16 26 17 27 16 17 28 29 30 31 32 33 34 35 36 37 38 1.4493 1.454 1.7236 1.7277 1.8917 1.6643 1.6432 1.6393 1.3885 1.4518 1.4517 1.4867 1.029 1.5387 1.1155 1.1174 1.4006 1.4003 1.5238 1.1077 1.1093 1.3942 1.0957 1.395 1.0989 1.4034 1.4018 1.0883 1.0931 1.0976 1.0953 1.1016 1.1015 1.0985 1.0973 1.1014 1.0983 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 5 5 5 6 6 9 2 2 2 4 4 7 3 3 3 1 1 10 9 9 9 12 12 21 1 1 13 10 10 10 18 18 24 11 11 16 11 11 17 4 4 16 13 13 15 14 14 15 12 12 12 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 1 1 1 1 1 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 9 11 9 11 11 4 7 8 7 8 8 15 19 20 10 23 23 12 21 22 21 22 22 13 14 14 18 24 25 24 25 25 16 26 26 17 27 27 16 17 17 15 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 119.8572 107.262 110.1759 107.6658 108.1539 102.276 116.0429 118.7204 118.711 100.2731 98.9207 100.6529 118.6061 115.2251 115.7455 116.8174 116.2139 110.9141 114.2619 106.9196 109.5217 109.4244 110.2184 106.1317 119.9888 119.5389 120.468 113.2142 110.2008 108.4417 109.7776 109.4574 105.4453 120.2551 120.2812 119.4637 120.5341 119.9181 119.5463 114.7392 122.3549 122.7193 118.1427 121.8027 120.0544 117.8738 120.5501 121.5627 111.9268 111.3686 112.208 107.3693 106.7977 106.858 101.7739 111.604 110.873 109.9746 109.8326 112.2863 101.7097 111.8016 110.7065 110.0485 109.9052 112.1814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 11 11 5 5 6 6 9 9 2 7 8 2 4 8 2 4 7 3 3 3 3 3 3 3 3 1 1 1 23 23 23 9 9 9 21 21 21 22 22 22 1 1 14 14 1 1 13 13 10 10 10 24 24 24 25 25 25 11 11 26 26 11 11 27 27 4 4 17 17 4 4 16 16 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 4 4 4 7 7 7 8 8 8 15 15 19 19 19 20 20 20 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 10 23 10 23 10 23 13 14 13 14 13 14 15 15 15 19 19 19 20 20 20 16 17 33 34 35 36 37 38 12 21 22 12 21 22 18 24 25 18 24 25 18 24 25 16 26 16 26 17 27 17 27 30 31 32 30 31 32 30 31 32 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 29 29.4863 163.4928 -100.7609 33.2455 145.4141 -80.5794 44.2983 -134.9565 177.0369 -2.2179 -69.4985 111.2467 -56.2866 72.9203 175.5483 -53.0292 179.5182 78.3056 -46.9758 79.3726 -178.3165 129.786 -55.0547 178.4427 61.1942 -64.7888 177.0805 59.6947 -66.1721 91.3036 -147.4718 -32.8907 -45.003 76.2215 -169.1973 -69.8926 53.4827 168.4329 170.2773 -66.3474 48.6029 53.9285 177.3038 -67.7459 179.8969 -0.0612 -0.8553 179.1866 179.8438 0.2831 0.5926 -178.9681 -52.4963 -172.6992 67.5587 -176.1042 63.6929 -56.0492 68.6066 -51.5963 -171.3385 0.3512 -179.833 -179.6904 0.1254 0.1598 -178.5248 179.7221 1.0375 175.5627 -4.2564 0.4232 -179.3959 -175.4505 3.22 -0.6772 177.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 228 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 38 38 38 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= 14196 NPrTT= 69106 LenC2= 11241 LenP2D= 33407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.79D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00358 0.00397 0.00493 0.00779 0.01002 0.01160 0.01660 0.01802 0.01983 0.02063 0.02073 0.02095 0.02105 0.02119 0.02127 0.02141 0.02150 0.02289 0.02678 0.02872 0.03462 0.04434 0.04816 0.05283 0.05523 0.05630 0.08690 0.09915 0.10050 0.10090 0.10225 0.10702 0.10717 0.10843 0.11201 0.12183 0.12384 0.12448 0.12612 0.13196 0.14610 0.15784 0.15887 0.15978 0.15996 0.15998 0.16000 0.16001 0.16005 0.16015 0.16046 0.16091 0.16207 0.16446 0.17161 0.17404 0.20625 0.20937 0.21467 0.21977 0.22011 0.23285 0.23760 0.24215 0.24497 0.24826 0.25022 0.25049 0.26024 0.26719 0.28083 0.30147 0.31959 0.32082 0.32707 0.32850 0.33188 0.33517 0.33581 0.33801 0.33857 0.33879 0.33888 0.33985 0.33989 0.34160 0.34218 0.34470 0.34694 0.35031 0.37439 0.38014 0.38844 0.39432 0.41122 0.41484 0.42146 0.43175 0.44016 0.45191 0.45484 0.45737 0.45797 0.46694 0.50213 0.54553 0.94197 RFO step: Lambda=-1.09826224D-07. 1 2 0.00116957 0.00000058 0.00000031 0.00000004 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 R37 R38 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 A64 A65 A66 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 3.08174 3.09113 3.57118 3.55055 3.88745 3.30137 3.25170 3.24814 2.67316 2.80765 2.80241 2.81912 1.96482 2.92166 2.09367 2.09369 2.65528 2.65248 2.91893 2.09792 2.09517 2.66257 2.06742 2.66624 2.06837 2.67191 2.67213 2.06593 2.06773 2.08829 2.08836 2.08989 2.07756 2.08923 2.08421 2.07786 2.08901 2.08496 2.13447 1.84897 1.88521 1.92323 1.86538 1.77339 2.06826 2.06804 2.06014 1.72900 1.72217 1.74900 2.15715 2.05832 2.07704 1.98751 1.81225 1.97221 2.02717 1.83752 1.86611 1.92774 1.92600 1.87117 2.06654 2.05916 2.15716 1.99437 1.90700 1.87326 1.92147 1.90987 1.85197 2.05906 2.10708 2.11697 2.06391 2.09865 2.12011 2.01984 2.13556 2.12614 2.08287 2.11837 2.08194 2.07696 2.10725 2.09868 1.93490 1.93049 1.95731 1.88809 1.87210 1.87813 1.82410 1.93287 1.91746 1.92752 1.92882 1.93056 1.82479 1.93451 1.91881 1.92829 1.92681 1.92832 0.45218 2.60421 -1.88992 0.26210 2.42035 -1.71081 0.52792 -2.58773 2.85441 -0.26123 -1.41284 1.75470 -0.87265 1.38783 -3.11716 -0.92248 3.10009 1.34435 -0.72090 1.52904 -2.99279 2.50860 -0.69370 2.96103 0.88526 -1.25254 2.88877 0.81087 -1.32611 1.57871 -2.56601 -0.57962 -0.48359 1.65487 -2.64193 -1.18495 0.97630 2.97720 3.00792 -1.11401 0.88688 0.94200 3.10325 -1.17904 -3.13467 -0.00575 -0.02059 3.10833 3.12454 0.01715 0.01035 -3.09704 -1.00313 -3.09755 1.08893 3.12658 1.03216 -1.06454 1.09761 -0.99681 -3.09351 0.01004 -3.13605 -3.11880 0.01829 0.01016 -3.10568 3.11711 0.00127 3.09123 -0.04595 0.00999 -3.12720 -3.09757 0.01841 -0.02034 3.09564 0.00001 0.00009 -0.00007 -0.00010 -0.00007 0.00000 -0.00001 0.00000 -0.00008 -0.00003 -0.00003 -0.00005 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 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 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00002 -0.00001 -0.00005 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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1.92603 1.87128 2.06659 2.05927 2.15701 1.99429 1.90702 1.87335 1.92150 1.90982 1.85194 2.05916 2.10699 2.11696 2.06398 2.09863 2.12005 2.01994 2.13548 2.12613 2.08285 2.11835 2.08198 2.07697 2.10721 2.09872 1.93486 1.93053 1.95730 1.88810 1.87212 1.87811 1.82409 1.93290 1.91743 1.92749 1.92888 1.93056 1.82482 1.93455 1.91876 1.92824 1.92684 1.92831 0.45188 2.60444 -1.89008 0.26249 2.42013 -1.71049 0.52818 -2.58752 2.85451 -0.26119 -1.41276 1.75472 -0.87180 1.38858 -3.11645 -0.92318 3.09945 1.34367 -0.72074 1.52941 -2.99269 2.50857 -0.69340 2.96078 0.88505 -1.25275 2.88778 0.80990 -1.32707 1.57968 -2.56501 -0.57849 -0.48325 1.65524 -2.64142 -1.18520 0.97606 2.97699 3.00765 -1.11427 0.88666 0.94152 3.10278 -1.17947 -3.13463 -0.00585 -0.02048 3.10830 3.12455 0.01712 0.01029 -3.09714 -1.00343 -3.09787 1.08863 3.12629 1.03185 -1.06484 1.09735 -0.99709 -3.09378 0.01000 -3.13611 -3.11870 0.01838 0.01012 -3.10577 3.11710 0.00121 3.09150 -0.04567 0.00994 -3.12724 -3.09781 0.01820 -0.02024 3.09578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000017 0.004505 0.001170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.688977e-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 R34 R35 R36 R37 R38 1 1 1 1 2 3 3 3 4 7 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 5 6 9 11 3 4 7 8 15 19 20 10 23 12 21 22 13 14 18 24 25 16 26 17 27 16 17 28 29 30 31 32 33 34 35 36 37 38 1.6308 1.6358 1.8898 1.8789 2.0572 1.747 1.7207 1.7188 1.4146 1.4857 1.483 1.4918 1.0397 1.5461 1.1079 1.1079 1.4051 1.4036 1.5446 1.1102 1.1087 1.409 1.094 1.4109 1.0945 1.4139 1.414 1.0932 1.0942 1.1051 1.1051 1.1059 1.0994 1.1056 1.1029 1.0996 1.1055 1.1033 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 5 5 5 6 6 9 2 2 2 4 4 7 3 3 3 1 1 10 9 9 9 12 12 21 1 1 13 10 10 10 18 18 24 11 11 16 11 11 17 4 4 16 13 13 15 14 14 15 12 12 12 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 1 1 1 1 1 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 9 11 9 11 11 4 7 8 7 8 8 15 19 20 10 23 23 12 21 22 21 22 22 13 14 14 18 24 25 24 25 25 16 26 26 17 27 27 16 17 17 15 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 122.2961 105.9381 108.0143 110.1928 106.8787 101.6078 118.5023 118.4902 118.0374 99.0644 98.6733 100.2102 123.5956 117.9328 119.0056 113.8757 103.8345 112.9991 116.1485 105.2822 106.9205 110.4515 110.3517 107.2103 118.4042 117.9814 123.5964 114.2687 109.2632 107.3298 110.092 109.4273 106.1099 117.9756 120.7266 121.2937 118.2533 120.2437 121.4731 115.7281 122.3583 121.819 119.3394 121.3738 119.2862 119.001 120.7368 120.2457 110.8615 110.609 112.1455 108.1794 107.2634 107.6092 104.5135 110.7455 109.8625 110.439 110.5131 110.613 104.5527 110.8392 109.9398 110.4827 110.398 110.4846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 11 11 5 5 6 6 9 9 2 7 8 2 4 8 2 4 7 3 3 3 3 3 3 3 3 1 1 1 23 23 23 9 9 9 21 21 21 22 22 22 1 1 14 14 1 1 13 13 10 10 10 24 24 24 25 25 25 11 11 26 26 11 11 27 27 4 4 17 17 4 4 16 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 4 4 4 7 7 7 8 8 8 15 15 19 19 19 20 20 20 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 10 23 10 23 10 23 13 14 13 14 13 14 15 15 15 19 19 19 20 20 20 16 17 33 34 35 36 37 38 12 21 22 12 21 22 18 24 25 18 24 25 18 24 25 16 26 16 26 17 27 17 27 30 31 32 30 31 32 30 31 32 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 25.9081 149.21 -108.2847 15.0172 138.6757 -98.0224 30.2475 -148.2659 163.5459 -14.9675 -80.9499 100.5367 -49.999 79.5167 -178.6002 -52.8539 177.6223 77.0254 -41.3048 87.6078 -171.474 143.7322 -39.7459 169.6547 50.7219 -71.7652 165.5143 46.4597 -75.9808 90.4536 -147.0215 -33.2101 -27.7076 94.8173 -151.3713 -67.8929 55.9379 170.5809 172.3409 -63.8283 50.8147 53.9724 177.8032 -67.5538 -179.6035 -0.3295 -1.1796 178.0944 179.0232 0.9827 0.5931 -177.4474 -57.4752 -177.4766 62.3912 179.14 59.1386 -60.9936 62.8886 -57.1128 -177.245 0.5755 -179.6824 -178.6942 1.0479 0.5821 -177.9425 178.5973 0.0727 177.1147 -2.633 0.5722 -179.1754 -177.4775 1.0545 -1.1652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.22516099999984 AuxInfo=1/0/N:18,19,20,12,16,17,13,14,10,15,11,9,5,6,7,8,4,3,2,1/E:(2,3)(5,6)(7,8)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4OO1O1OONCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s9;s1;s10;s11;s11;s4;s13s15;s14s15;s12;s7;s8;s10;s10;s9;s12;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.071440 0.000000 6.916683 1.891716 0.000000 5.873513 3.018816 1.664342 0.000000 1.449328 8.046179 7.754617 6.491616 0.000000 1.453953 7.565880 7.356758 6.489938 2.512506 0.000000 6.987905 3.044053 1.643219 2.538835 7.926655 7.114053 0.000000 8.303885 3.040640 1.639325 2.510696 8.994982 8.798756 2.526556 0.000000 1.723649 7.022133 7.319730 6.480544 2.560101 2.570209 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5.917490 6.535652 13.727414 14.767787 13.164361 6.017315 5.354703 4.464036 0.000000 9.432006 3.070610 2.920595 3.864865 10.145440 10.182675 4.357832 2.141877 9.561342 10.706879 7.616982 12.090535 7.003949 7.190630 5.049376 5.691027 5.923197 12.690324 4.796726 1.105456 10.536901 10.791095 9.809393 12.135377 12.819485 7.689981 7.995147 5.379222 5.830514 12.810328 13.718078 12.167952 5.870531 4.765636 4.520698 1.811554 0.000000 8.875589 4.043404 3.135399 3.228458 9.329686 9.772805 4.540475 2.128967 9.207149 10.255684 7.051384 11.707430 6.201810 6.853217 4.464598 4.818287 5.632580 12.226576 5.391635 1.103314 10.145632 10.156766 9.623523 11.917241 12.389031 6.760832 7.793286 4.257223 5.771206 12.193322 13.298858 11.757149 6.340964 5.663330 5.151770 1.808865 1.814661 0.000000 0.6477003 0.0898764 0.0888431 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 69106 LenC2= 10944 LenP2D= 32260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.02D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 242 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1995.87373043114 -1995.89014361539 -0.016413184254 -1996.42083246211 -0.530688846715 -1996.51307634597 -0.092243883861 -1996.61243295802 -0.099356612054 -1996.61797655328 -0.005543595258 -1996.61891281148 -0.000936258204 -1996.61917198697 -0.000259175486 -1996.61917955936 -0.000007572392 -1996.61918085087 -0.000001291503 -1996.61929962687 -0.000118776003 -1996.61930015483 -0.000000527960 -1996.61929994408 0.000000210744 -1996.61930047392 -0.000000529840 -1996.61930049391 -0.000000019986 -1996.61930049471 -0.000000000799 -1996.61930049509 -0.000000000387 -1996.61930049501 0.000000000088 -1996.61930049502 -0.000000000013 -1996.61930050 19 1.991979737656e+03 -8.920757768771e+03 2.827556166600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80946965e+00 -9.77210894e-01 -6.95364017e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 15 8 8 8 8 8 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 1 1 1 0.067136770 -0.081824724 -0.048843515 -0.008610877 -0.068076740 -0.056852257 0.000915062 0.024419592 0.021984925 -0.007173018 0.005037658 0.022849022 -0.085165711 -0.015521588 0.159592534 -0.033395608 0.142432582 -0.107470764 -0.004461645 0.026520017 -0.005425002 0.025007075 0.007849742 0.012301345 -0.017472507 -0.043491125 -0.012138665 -0.000191264 -0.015508080 0.005273548 0.058574574 -0.001376987 0.007057679 -0.003965716 -0.005365201 -0.000649669 -0.009362098 -0.010780110 0.008748017 -0.009092365 0.009370990 -0.011881985 -0.008621882 -0.001954483 0.011418770 -0.003500800 0.001580537 -0.001389005 0.002395313 0.003690791 -0.001481731 -0.000908359 0.009789499 -0.002070513 0.000196816 0.023662047 -0.010728233 0.021593887 0.001096530 0.013651642 0.000291603 0.004394810 0.000596133 0.004277887 0.001670779 -0.007072585 0.006419915 0.007079272 0.002017464 0.001805181 -0.000958110 -0.001212713 0.001098934 -0.000925995 0.001499245 -0.001054546 0.000593560 -0.000874605 -0.000897230 -0.002233974 0.002140018 0.001809786 -0.001330290 0.001570989 0.001317053 -0.001651047 0.001648347 -0.000969414 -0.000636342 0.005381695 -0.005857665 0.000457140 -0.003903734 0.001960992 0.000914796 0.000039767 0.004876696 -0.000287573 -0.005298372 0.000770209 -0.003627213 -0.002414450 0.003893926 -0.001825703 -0.000303940 0.000565587 -0.006691396 0.002649086 -0.001326359 -0.003529025 -0.002267661 -0.002880199 -0.002964637 0.001859172 0.159592534 0.029560338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1996.71777135156 -1996.71777732382 -0.000005972256 -1996.71777306453 0.000004259290 -1996.71777776413 -0.000004699599 -1996.71777792008 -0.000000155957 -1996.71777793235 -0.000000012269 -1996.71777793442 -0.000000002065 -1996.71777793456 -0.000000000138 -1996.71777793453 0.000000000030 -1996.71777793 9 1.989448634067e+03 -8.730130676804e+03 2.734324123158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.298773 -88.083378 -76.533851 -18.828129 -18.819717 -18.818966 -18.767071 -18.765002 -14.033209 -9.999344 -9.968539 -9.968047 -9.963241 -9.942965 -9.942134 -9.936486 -9.935720 -9.934191 -9.900374 -9.874989 -7.889878 -7.683945 -6.502683 -5.909765 -5.908113 -5.906953 -5.710426 -5.696538 -5.696347 -4.719111 -4.718679 -4.718613 -1.007645 -0.973500 -0.969258 -0.954788 -0.880324 -0.829679 -0.812624 -0.730758 -0.712952 -0.707595 -0.694693 -0.660928 -0.648525 -0.640772 -0.605195 -0.591111 -0.572136 -0.539306 -0.534750 -0.505426 -0.486762 -0.480163 -0.453543 -0.451244 -0.436853 -0.426056 -0.425273 -0.422856 -0.418307 -0.412949 -0.410434 -0.407784 -0.403672 -0.392679 -0.386030 -0.382050 -0.374906 -0.351254 -0.346048 -0.336149 -0.323594 -0.314419 -0.312142 -0.307920 -0.302682 -0.293593 -0.280426 -0.277505 -0.263924 -0.258295 -0.249934 -0.245911 -0.241357 -0.240258 -0.233769 -0.231178 -0.214055 -0.100735 -0.089999 -0.075334 -0.067954 -0.039768 -0.033856 -0.014820 -0.003070 0.007250 0.010290 0.054284 0.064382 0.068774 0.081845 0.090991 0.101995 0.102834 0.108792 0.113941 0.121587 0.130339 0.132814 0.135372 0.141259 0.151799 0.155578 0.160308 0.164495 0.165619 0.172792 0.174118 0.184997 0.192914 0.197062 0.202693 0.215190 0.218831 0.223951 0.228225 0.232132 0.239381 0.241754 0.255871 0.282245 0.285593 0.287547 0.290737 0.292515 0.297489 0.300746 0.307849 0.314553 0.315688 0.330268 0.333200 0.347799 0.352663 0.362404 0.375201 0.376667 0.381105 0.387964 0.397036 0.401308 0.410639 0.420065 0.434154 0.440450 0.451750 0.461971 0.472970 0.486258 0.499259 0.516290 0.539745 0.550294 0.555358 0.559269 0.579003 0.590781 0.595672 0.608361 0.609517 0.613271 0.626047 0.635395 0.638155 0.651628 0.694237 0.702686 0.711379 0.727557 0.746360 0.769519 0.783182 0.786856 0.796368 0.810881 0.817679 0.821528 0.838357 0.850527 0.856689 0.871005 0.888920 0.895873 0.923127 0.940011 0.954295 0.962128 0.975462 0.983044 0.991627 0.999320 1.018589 1.027522 1.037670 1.042381 1.057535 1.064639 1.085067 1.092713 1.094984 1.109236 1.121009 1.156652 1.183716 1.190034 1.212651 1.255817 1.314284 1.329144 1.354620 1.417855 1.441354 1.486952 1.566215 1.590747 1.743399 4.550350 4.682746 4.686356 5.061477 5.112642 5.123851 5.126361 5.170864 5.181667 6.208705 7.265450 7.377613 22.244792 22.467856 22.476482 22.487707 22.495749 22.546671 22.598136 22.607543 22.652848 22.677756 22.748651 31.431955 41.404041 41.429009 41.445409 41.456136 41.536372 166.568999 191.452209 191.620891 121.098202 121.096289 106.133196 29.116096 29.117728 29.117759 29.118981 29.118959 22.048089 15.957642 15.959266 15.959225 15.953313 15.954834 15.954640 15.954544 15.954302 15.958812 15.958785 15.957476 18.407196 18.392932 15.610108 17.469244 17.475594 17.476677 17.448278 17.469807 17.469948 14.676242 14.676904 14.675830 2.508235 2.557065 2.652628 2.684823 2.841417 1.938712 1.587517 1.989736 1.680001 1.978570 1.618289 1.965941 1.684110 2.234157 1.613577 1.585023 2.131792 1.755753 1.333488 1.670986 1.742591 1.763554 1.698121 1.865699 1.836842 1.454504 1.333901 1.334639 1.287065 1.374884 1.439926 1.206819 1.137959 1.814987 1.740170 1.653919 1.596700 1.631299 1.190452 1.567098 1.989497 1.372449 1.826735 2.192764 1.320990 1.095292 2.129240 2.167563 1.963492 1.259150 2.023459 1.875231 2.142905 2.311861 1.854943 1.837676 1.941223 3.063519 3.141697 2.291638 1.455822 2.561411 2.544060 2.704969 2.783046 2.433817 2.785237 2.002738 1.316711 1.953776 2.019469 1.689949 1.271183 1.253289 1.258690 1.134455 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0.27017 0.19000 1.17435 0.81426 0.73474 0.63306 0.79626 0.88852 0.93932 0.07211 0.16353 0.17926 1.17443 0.81392 0.75058 0.57375 0.78044 0.88661 0.90919 -0.08069 0.13236 0.08417 1.17432 0.81431 0.72696 0.60246 0.87119 0.88303 0.89730 0.11618 0.10901 0.17481 1.17439 0.81408 0.75706 0.53312 0.92958 0.81206 0.87059 0.03468 0.16397 0.11012 1.17439 0.81404 0.75495 0.55427 0.91105 0.82161 0.88042 -0.04629 0.18382 0.18316 1.17449 0.81404 0.77882 0.30943 0.74245 0.86514 0.90915 -0.06857 0.06691 0.03077 1.17437 0.81409 0.75404 0.54567 0.90899 0.82591 0.88591 0.04113 0.20074 0.18944 1.17435 0.81409 0.75340 0.53496 0.92566 0.82959 0.87214 0.05549 0.18144 0.15196 1.17423 0.81441 0.72293 0.69093 0.91649 0.86735 0.92624 0.20560 0.12423 0.22038 1.17439 0.81440 0.75145 0.67606 0.83978 0.94836 0.83340 0.13223 0.18240 0.12277 1.17439 0.81439 0.75154 0.67465 0.94344 0.73695 0.94195 0.18917 0.08068 0.16928 0.51042 0.24535 0.50399 0.23168 0.49217 0.20508 0.51302 0.29015 0.51196 0.28044 0.50741 0.21340 0.50560 0.20571 0.50939 0.22593 0.50768 0.20923 0.50860 0.26272 0.51083 0.27696 0.50724 0.25719 0.51087 0.23910 0.50823 0.25134 0.51108 0.23945 0.51097 0.24017 0.50753 0.25010 0.51154 0.24420 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 38 S S P O O O O O 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 H H H 0.911224 -0.206934 0.871321 -0.495872 -0.535872 -0.539608 -0.468189 -0.458007 -0.470120 -0.395411 -0.024755 -0.369566 -0.199651 -0.231411 0.377372 -0.340289 -0.293060 -0.662785 -0.475236 -0.476426 0.244232 0.264326 0.302749 0.196838 0.207600 0.279193 0.288685 0.264685 0.283089 0.228676 0.212201 0.235572 0.250036 0.240432 0.249469 0.248857 0.242374 0.244262 0.00000 1.80630659e+00 -1.11733128e+00 -5.05041130e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5912 -2.8400 -1.2837 5.5491 -120.9653 -140.6585 -139.5359 14.9851 7.2478 -11.1654 12.7546 -6.9386 -5.8160 14.9851 7.2478 -11.1654 51.5592 106.1442 43.3721 -15.9566 -41.5246 -19.1293 -19.6022 27.9819 18.3691 -60.7773 -12149.4716 -1252.0418 -1098.3553 -55.1694 97.7567 -191.3800 -1.4241 -68.8656 -5.0181 -2293.0094 -2401.1562 -367.6897 -209.1119 -59.5737 -55.5408 0 -1996.7177779 9.391E-9 3.349E-5 9.4827354,-5.1586789,-4.3240565,11.1410637,5.3885461,-8.3012212 C01 [X(C11H18N1O5P1S2)] 1.8063066 -1.1173313 -0.5050411 @ 0.000121207 -0.000168480 0.000042463 0.000010930 0.000055524 0.000049823 -0.000004904 -0.000070473 -0.000067634 -0.000066605 0.000055577 -0.000036411 -0.000003417 0.000003038 0.000014456 -0.000010621 0.000062851 -0.000061369 0.000008962 0.000008950 -0.000007401 0.000000035 -0.000038637 0.000025106 -0.000068193 0.000056025 0.000002873 0.000075000 0.000016574 -0.000000794 -0.000128241 0.000025313 -0.000016489 -0.000014411 -0.000021117 -0.000020443 0.000031546 -0.000013112 -0.000005274 0.000023163 0.000000749 0.000007491 0.000076925 -0.000010885 0.000044241 -0.000014160 -0.000008676 -0.000000264 -0.000015888 0.000000887 -0.000003965 -0.000003649 0.000003656 0.000004939 -0.000015650 0.000001902 0.000046321 -0.000007685 0.000040820 -0.000010216 0.000001268 0.000000017 -0.000005215 -0.000000261 0.000001058 -0.000001597 0.000014280 -0.000006801 0.000024238 0.000003020 0.000000198 -0.000004997 -0.000000359 0.000005706 -0.000011575 -0.000003033 -0.000001803 0.000000291 -0.000000169 0.000002258 0.000000177 -0.000005795 -0.000002042 0.000000597 -0.000002166 0.000002282 0.000001692 0.000003808 -0.000007653 -0.000004759 0.000001225 -0.000001392 -0.000000597 -0.000008025 -0.000006756 -0.000003054 -0.000008190 0.000002792 0.000002972 0.000003459 0.000009194 -0.000003735 -0.000003620 0.000005074 0.000005189 0.000003922 -0.000000408 -0.000007406 0.000004500 -0.000005836 0.000000359 0.000001795 0.000003628 -0.000000035 321.22516099999984 AuxInfo=1/0/N:18,19,20,12,16,17,13,14,10,15,11,9,5,6,7,8,4,3,2,1/E:(2,3)(5,6)(7,8)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4OO1O1OONCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s9;s1;s10;s11;s11;s4;s13s15;s14s15;s12;s7;s8;s10;s10;s9;s12;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000207864 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H18NO5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.22516099999984 0 1 AuxInfo=1/0/N:18,19,20,12,16,17,13,14,10,15,11,9,5,6,7,8,4,3,2,1/E:(2,3)(5,6)(7,8)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4OO1O1OONCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s9;s1;s10;s11;s11;s4;s13s15;s14s15;s12;s7;s8;s10;s10;s9;s12;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28554.inp" -scrdir="/scratch/" chk=000207864-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 000207864 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 32 32 31 16 16 16 16 16 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 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 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 0 0 1 0 0 0 0 0 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 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 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| 0.000472 0.000085 0.070609 0.027720 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.312264e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2009.6401886888 260 588 260 89 89 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 38 38 38 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 0 321.22516099999984 AuxInfo=1/0/N:18,19,20,12,16,17,13,14,10,15,11,9,5,6,7,8,4,3,2,1/E:(2,3)(5,6)(7,8)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4OO1O1OONCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s9;s1;s10;s11;s11;s4;s13s15;s14s15;s12;s7;s8;s10;s10;s9;s12;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.474494 0.000000 7.234648 2.057151 0.000000 6.051399 3.273200 1.747007 0.000000 1.630785 8.568150 8.130175 6.711621 0.000000 1.635755 7.951531 7.700146 6.719537 2.861064 0.000000 7.430281 3.251119 1.720724 2.638205 8.409333 7.558347 0.000000 8.633647 3.241973 1.718844 2.629089 9.339044 9.195828 2.638914 0.000000 1.889788 7.449071 7.700915 6.717271 2.814835 2.895006 8.177949 9.164677 0.000000 2.842356 8.757923 9.026317 7.947591 3.020516 3.858073 9.585807 10.414162 1.491814 0.000000 1.878870 5.811658 5.394803 4.173071 2.843368 2.826753 5.684137 6.757715 2.920671 4.155173 0.000000 3.685452 9.956363 10.277074 9.264753 3.878107 4.154634 10.693210 11.738379 2.578520 1.546076 5.297950 0.000000 2.831280 5.710546 5.161680 3.694372 3.151711 4.101489 5.765617 6.284573 3.578387 4.549190 1.405111 5.910104 0.000000 2.824010 5.093254 4.650974 3.748170 4.057559 3.051577 4.647804 6.156037 3.783547 5.186741 1.403630 6.165945 2.475312 0.000000 4.639730 3.774643 2.790680 1.414573 5.371521 5.342979 3.375170 4.007094 5.361037 6.612459 2.760933 7.893333 2.436512 2.434066 0.000000 4.141622 4.748772 3.962201 2.395129 4.528357 5.220933 4.743846 4.932676 4.801126 5.842537 2.411830 7.234069 1.408970 2.843838 1.413912 0.000000 4.140266 3.996009 3.273949 2.478229 5.199694 4.447614 3.298291 4.768617 4.963523 6.357657 2.415733 7.450627 2.849964 1.410911 1.414032 2.471206 0.000000 3.544087 10.526754 10.618484 9.539102 3.608546 3.573527 10.812154 12.085596 3.226956 2.596026 5.387381 1.544633 6.169826 6.172556 8.128607 7.544319 7.550783 0.000000 8.635734 3.697570 2.750181 4.058459 9.725095 8.599199 1.485746 3.315641 9.302129 10.749386 6.967654 11.781277 7.164290 5.813482 4.798121 6.182469 4.552128 11.897828 0.000000 9.298755 3.610283 2.761454 3.431503 9.904693 10.051849 4.051908 1.482974 9.629643 10.772736 7.442684 12.175044 6.763971 7.042786 4.756598 5.382745 5.730653 12.672521 4.648337 0.000000 3.704464 8.671348 9.120873 8.112025 3.883417 4.815781 9.854177 10.467410 2.079489 1.107921 4.683999 2.194285 4.870279 5.710120 6.858709 6.038201 6.741038 3.543004 11.002864 10.685117 0.000000 2.774316 9.079172 9.131176 7.882722 2.343502 4.007064 9.695037 10.413998 2.101218 1.107933 4.094519 2.193018 4.278092 5.306917 6.559042 5.626299 6.447216 2.815477 10.948160 10.757428 1.783646 0.000000 2.364748 7.442350 7.841247 7.044083 3.589797 2.772830 8.204278 9.402396 1.039738 2.125710 3.355244 2.672740 4.259142 3.866684 5.701295 5.376096 5.080063 3.247829 9.207610 9.941387 2.650749 2.958236 0.000000 4.161071 9.816738 10.324747 9.478298 4.699892 4.401401 10.724577 11.857584 2.814825 2.180674 5.639368 1.110169 6.370150 6.315506 8.128336 7.614480 7.576582 2.190098 11.711622 12.305474 2.550246 3.103588 2.520472 0.000000 4.616740 10.799341 11.151001 10.093729 4.525670 5.199339 11.653849 12.562612 3.482799 2.154252 6.196269 1.108716 6.649047 7.158802 8.745335 7.973701 8.409136 2.180451 12.771966 12.914002 2.435705 2.544550 3.691566 1.773360 0.000000 2.945280 6.601898 6.104270 4.579636 2.738813 4.445463 6.799759 7.106249 3.536866 4.165911 2.177641 5.584063 1.094031 3.458485 3.438919 2.187108 3.943530 5.902307 8.216263 7.441611 4.437083 3.685401 4.407758 6.188193 6.180299 0.000000 2.924943 5.656310 5.342478 4.660173 4.346354 2.553034 5.085097 6.912289 3.891811 5.312506 2.171589 6.046421 3.455605 1.094532 3.439048 3.937629 2.191167 5.900465 6.067092 7.889691 5.939754 5.553940 3.717877 6.086819 7.106423 4.344405 0.000000 5.018364 5.030186 4.177422 2.583266 5.161016 6.215305 5.179834 4.803924 5.564313 6.447831 3.418012 7.909325 2.187293 3.936653 2.169472 1.093245 3.450048 8.298953 6.619040 5.001676 6.527786 6.137983 6.228800 8.344956 8.550939 2.546459 5.030572 0.000000 5.006716 3.743945 2.978493 2.733781 6.160515 5.035258 2.550907 4.524565 5.809269 7.252273 3.417369 8.251352 3.943543 2.183118 2.180702 3.457379 1.094197 8.299895 3.634181 5.662908 7.644358 7.417608 5.777089 8.283333 9.251566 5.036926 2.541612 4.342918 0.000000 3.548717 10.844012 10.761060 9.539277 3.120859 3.791325 10.964852 12.138787 3.591827 2.848039 5.397134 2.196087 6.025521 6.330507 8.139884 7.430579 7.682381 1.105076 12.132724 12.710169 3.824268 2.617893 3.882949 3.112333 2.549004 5.622329 6.174631 8.110350 8.500621 0.000000 4.588261 11.467552 11.613285 10.582198 4.660705 4.385763 11.751149 13.111718 4.228025 3.545375 6.432119 2.192908 7.262768 7.130613 9.169928 8.630403 8.523848 1.105111 12.784722 13.721614 4.368008 3.823037 4.097347 2.531752 2.507925 7.006958 6.757635 9.399117 9.216886 1.790110 0.000000 2.967211 9.903657 9.939555 8.924513 3.401896 2.605599 10.002980 11.446313 2.989997 2.905507 4.785221 2.212879 5.758470 5.390208 7.511722 7.085867 6.794369 1.105921 11.039713 12.133291 3.935447 3.201616 2.826409 2.567043 3.116469 5.674570 4.991613 7.936749 7.464937 1.780344 1.784320 0.000000 8.698045 4.624309 3.635722 4.677823 9.809811 8.471721 2.057865 4.255416 9.505674 10.970392 7.140444 11.906725 7.492071 5.897170 5.234007 6.634520 4.762527 11.889965 1.099396 5.653348 11.321629 11.165775 9.356351 11.835340 12.934295 8.563220 5.991632 7.172474 3.748266 12.126115 12.732293 10.971071 0.000000 8.702088 3.192568 2.930981 4.432295 9.905360 8.652479 2.143225 3.731334 9.162719 10.620350 7.088572 11.618650 7.352488 5.909029 5.057797 6.432543 4.721716 11.830155 1.105575 4.871726 10.806507 10.923465 8.985239 11.453122 12.606958 8.409644 6.100470 6.910437 3.798344 12.156137 12.688957 10.983640 1.811042 0.000000 9.534652 4.145562 3.083932 4.458867 10.539237 9.581650 2.130113 3.042651 10.209203 11.631575 7.803195 12.722554 7.853887 6.730031 5.430687 6.751848 5.405183 12.865283 1.102917 4.294137 11.847869 11.785136 10.171193 12.683943 13.690176 8.867059 7.066858 7.037692 4.575146 13.059502 13.777286 12.030714 1.809669 1.815843 0.000000 10.307133 4.548505 3.634925 4.343227 10.871163 11.032748 4.651726 2.056133 10.700801 11.840295 8.440977 13.246693 7.747778 8.015706 5.719528 6.349150 6.673743 13.715373 5.047026 1.099556 11.761879 11.794988 11.018137 13.391583 13.984611 8.406979 8.843727 5.917489 6.535652 13.727414 14.767786 13.164361 6.017314 5.354703 4.464035 0.000000 9.432006 3.070610 2.920596 3.864865 10.145440 10.182675 4.357832 2.141877 9.561343 10.706879 7.616982 12.090535 7.003950 7.190630 5.049376 5.691027 5.923197 12.690324 4.796725 1.105455 10.536901 10.791096 9.809393 12.135378 12.819486 7.689981 7.995147 5.379222 5.830514 12.810328 13.718078 12.167952 5.870531 4.765636 4.520697 1.811554 0.000000 8.875588 4.043405 3.135399 3.228458 9.329685 9.772805 4.540475 2.128967 9.207149 10.255684 7.051384 11.707430 6.201810 6.853216 4.464597 4.818287 5.632579 12.226576 5.391634 1.103314 10.145632 10.156765 9.623522 11.917241 12.389031 6.760832 7.793286 4.257223 5.771206 12.193322 13.298858 11.757149 6.340963 5.663330 5.151770 1.808865 1.814661 0.000000 C11H18NO5PS2 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 0 321.22516099999984 AuxInfo=1/0/N:18,19,20,12,16,17,13,14,10,15,11,9,5,6,7,8,4,3,2,1/E:(2,3)(5,6)(7,8)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4OO1O1OONCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s9;s1;s10;s11;s11;s4;s13s15;s14s15;s12;s7;s8;s10;s10;s9;s12;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6477004 0.0898764 0.0888431 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= 14196 NPrTT= 69106 LenC2= 10944 LenP2D= 32260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.02D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 242 242 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1995.90878018725 -1994.84428621911 1.064493968133 -1993.84730948491 0.996976734198 -1996.32469778085 -2.477388295935 -1996.62119753673 -0.296499755885 -1996.65800504027 -0.036807503537 -1996.70969690159 -0.051691861323 -1996.71350575131 -0.003808849711 -1996.71693582727 -0.003430075960 -1996.71729355210 -0.000357724835 -1996.71732746906 -0.000033916963 -1996.71736199788 -0.000034528814 -1996.71766384309 -0.000301845214 -1996.71765872311 0.000005119980 -1996.71766591862 -0.000007195511 -1996.71766591122 0.000000007401 -1996.71766607996 -0.000000168737 -1996.71766613461 -0.000000054656 -1996.71766613774 -0.000000003128 -1996.71766613819 -0.000000000446 -1996.71766613847 -0.000000000282 -1996.71766613847 -0.000000000001 -1996.71766613847 0.000000000005 -1996.71766614 23 1.989449225245e+03 -8.730131660832e+03 2.734324580759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540536. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.31D+02 6.78D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.74D+02 4.71D+00. 114 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.91D+00 1.62D-01. 114 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.50D-03 3.77D-03. 84 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 3.22D-07 5.77D-05. 13 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 2.60D-11 4.99D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 4.42D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 556 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.314 -1.984 189.082 5.402 4.022 170.424 430.764 -10.107 419.631 6.706 19.128 404.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2908.900S 2017-11-13T03:42:29.000+01:00 -88.29876 -88.08337 -76.53383 -18.82814 -18.81972 -18.81894 -18.76704 -18.76499 -14.03322 -9.99934 -9.96854 -9.96805 -9.96324 -9.94296 -9.94213 -9.93648 -9.93572 -9.93420 -9.90038 -9.87500 -7.88987 -7.68393 -6.50267 -5.90975 -5.90810 -5.90694 -5.71041 -5.69652 -5.69633 -4.71910 -4.71867 -4.71860 -1.00765 -0.97349 -0.96926 -0.95479 -0.88032 -0.82968 -0.81262 -0.73076 -0.71295 -0.70760 -0.69470 -0.66093 -0.64853 -0.64077 -0.60520 -0.59111 -0.57213 -0.53930 -0.53475 -0.50542 -0.48676 -0.48016 -0.45354 -0.45124 -0.43685 -0.42606 -0.42527 -0.42286 -0.41831 -0.41295 -0.41044 -0.40779 -0.40368 -0.39267 -0.38603 -0.38205 -0.37491 -0.35126 -0.34605 -0.33615 -0.32359 -0.31442 -0.31214 -0.30792 -0.30268 -0.29360 -0.28042 -0.27751 -0.26392 -0.25830 -0.24992 -0.24591 -0.24135 -0.24024 -0.23375 -0.23117 -0.21406 -0.10073 -0.08999 -0.07533 -0.06794 -0.03972 -0.03382 -0.01481 -0.00307 0.00725 0.01031 0.05429 0.06438 0.06878 0.08185 0.09102 0.10200 0.10283 0.10879 0.11394 0.12157 0.13034 0.13282 0.13538 0.14127 0.15180 0.15560 0.16032 0.16449 0.16562 0.17279 0.17413 0.18499 0.19294 0.19705 0.20270 0.21521 0.21883 0.22396 0.22828 0.23215 0.23941 0.24181 0.25587 0.28224 0.28560 0.28754 0.29075 0.29253 0.29750 0.30069 0.30787 0.31457 0.31571 0.33027 0.33320 0.34781 0.35267 0.36243 0.37525 0.37666 0.38111 0.38799 0.39704 0.40134 0.41065 0.42006 0.43418 0.44046 0.45179 0.46206 0.47299 0.48639 0.49934 0.51631 0.53976 0.55030 0.55535 0.55928 0.57902 0.59079 0.59569 0.60838 0.60951 0.61327 0.62604 0.63545 0.63817 0.65167 0.69422 0.70267 0.71137 0.72758 0.74637 0.76951 0.78316 0.78686 0.79636 0.81089 0.81770 0.82153 0.83838 0.85052 0.85668 0.87101 0.88895 0.89587 0.92314 0.94002 0.95433 0.96214 0.97547 0.98304 0.99163 0.99933 1.01859 1.02751 1.03767 1.04237 1.05753 1.06466 1.08506 1.09272 1.09500 1.10924 1.12099 1.15666 1.18372 1.19004 1.21264 1.25581 1.31430 1.32915 1.35463 1.41787 1.44135 1.48695 1.56623 1.59076 1.74345 4.55036 4.68275 4.68637 5.06150 5.11265 5.12390 5.12637 5.17088 5.18168 6.20871 7.26547 7.37763 22.24480 22.46785 22.47648 22.48770 22.49575 22.54667 22.59814 22.60754 22.65284 22.67776 22.74865 31.43195 41.40405 41.42903 41.44542 41.45614 41.53637 166.56902 191.45222 191.62090 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 38 S S P O O O O O 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 H H H 0.911474 -0.207385 0.872090 -0.496015 -0.535903 -0.539671 -0.468309 -0.458155 -0.470208 -0.395553 -0.024895 -0.369429 -0.199409 -0.231473 0.377604 -0.340211 -0.293155 -0.662968 -0.475107 -0.476427 0.244239 0.264358 0.302759 0.196833 0.207599 0.279122 0.288659 0.264684 0.282996 0.228714 0.212223 0.235613 0.250015 0.240381 0.249434 0.248853 0.242371 0.244251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S P O O O O O N C C C C C C C C C C C 0.911474 -0.207385 0.872090 -0.496015 -0.535903 -0.539671 -0.468309 -0.458155 -0.167449 0.113045 -0.024895 0.035004 0.079713 0.057186 0.377604 -0.075527 -0.010160 0.013582 0.264723 0.259049 0.00000 -1.73364948e+00 -6.68803653e-01 1.14549653e+00 3.02314167e+02 -1.98384868e+00 1.89082353e+02 5.40207459e+00 4.02198149e+00 1.70424294e+02 -13.7924 -11.2426 -4.3991 -0.0020 -0.0013 -0.0012 6.6917 16.4703 22.4081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.0260 13.9664 22.2644 39.7749 43.3161 49.8623 52.7737 74.2049 84.8514 92.9688 101.5341 118.5314 127.6687 131.4255 146.1152 166.1644 198.4673 210.3349 223.7772 231.6137 251.1805 255.4460 265.9748 301.1022 309.7703 319.6004 345.4150 361.9245 376.5422 410.2253 413.1831 426.6040 447.3384 482.3869 497.6525 522.8988 577.1841 617.9023 686.4975 689.1368 696.6232 717.2413 767.4666 778.1133 797.0082 828.7927 832.2598 840.0106 849.8510 890.9598 935.9547 954.4982 961.3458 968.7275 971.2618 975.8734 993.1780 1050.5385 1084.7073 1091.3001 1106.7566 1112.0785 1113.8378 1115.4431 1131.2460 1131.8443 1163.8150 1192.7454 1225.4607 1264.2994 1285.8700 1303.8058 1344.6524 1367.8468 1385.6772 1400.9792 1403.9061 1421.7088 1423.1825 1446.0823 1456.1020 1459.4447 1463.2263 1463.7723 1468.7057 1469.5240 1478.0868 1494.8522 1585.8706 1599.2227 2965.3990 2979.3381 2980.9564 2987.0955 2988.3297 3018.5274 3038.6773 3074.0932 3083.5161 3093.5411 3095.9752 3135.8890 3138.5498 3155.3216 3161.6676 3171.8023 3183.1556 3351.7769 4.9745 5.1236 4.0907 3.7595 4.3531 3.6073 5.0667 3.7066 3.2047 1.1767 2.3751 5.3074 1.3773 3.0644 4.5920 4.8043 6.5325 3.9224 4.4044 1.7037 7.1863 4.7866 5.7377 3.8097 5.1686 2.9062 6.4293 5.1520 5.5736 7.5602 2.9606 7.4674 2.8389 7.6316 3.6240 3.6164 7.6426 7.3133 10.0607 9.2531 12.1134 3.9042 1.1909 2.2502 11.6190 1.7612 2.7527 2.3501 1.5475 1.5759 4.5662 11.2180 1.3581 10.6135 2.0151 1.4032 5.0522 2.4164 2.8677 1.8584 1.3147 1.2445 1.2423 1.5163 1.3023 1.3003 1.3804 2.6004 1.2726 1.1732 1.2491 1.1920 1.4157 1.2447 6.8731 3.7053 1.1989 1.1228 1.1191 1.0676 1.0537 1.0510 2.1688 1.0895 1.0586 1.0520 1.0481 1.0496 6.1807 8.1015 1.0605 1.0437 1.0548 1.0302 1.0304 1.0988 1.1019 1.0997 1.1003 1.1047 1.1044 1.1035 1.1039 1.0889 1.0894 1.0972 1.0972 1.0743 0.0003 0.0006 0.0012 0.0035 0.0048 0.0053 0.0083 0.0120 0.0136 0.0060 0.0144 0.0439 0.0132 0.0312 0.0578 0.0782 0.1516 0.1022 0.1299 0.0538 0.2671 0.1840 0.2391 0.2035 0.2922 0.1749 0.4520 0.3976 0.4656 0.7496 0.2978 0.8007 0.3347 1.0463 0.5288 0.5826 1.5001 1.6451 2.7935 2.5891 3.4635 1.1833 0.4133 0.8027 4.3485 0.7128 1.1234 0.9770 0.6585 0.7370 2.3567 6.0217 0.7395 5.8683 1.1200 0.7873 2.9362 1.5712 1.9880 1.3040 0.9488 0.9068 0.9080 1.1116 0.9819 0.9815 1.1016 2.1796 1.1260 1.1049 1.2168 1.1939 1.5081 1.3722 7.7754 4.2848 1.3922 1.3371 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