Gaussian 09 GINC-KIMIK2032 CBGUSER 000166408 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2251999999998 0 1 AuxInfo=1/0/N:22,21,20,18,19,15,10,12,11,14,9,13,17,16,8,7,3,2,4,5,6,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.1,21.1/rA:34SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s2s7s11;s3s7s12;s10;s12;s18s19;s7;s8;s15;s18;s19;s20;s8;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-546.inp" -scrdir="/scratch/" chk=000166408.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000166408 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 18 18 19 19 20 21 21 21 22 22 22 4 5 6 14 16 17 34 16 17 21 13 22 27 10 11 12 13 18 15 16 17 19 14 15 23 20 24 20 25 26 28 29 30 31 32 33 1.6332 1.4536 1.4527 1.7526 1.2292 1.2291 0.9861 1.4069 1.4065 1.4589 1.4193 1.4254 1.0166 1.4175 1.4018 1.402 1.4031 1.4029 1.4007 1.4795 1.4798 1.4006 1.393 1.3917 1.086 1.3932 1.087 1.3918 1.0867 1.0862 1.0944 1.0936 1.0939 1.0943 1.0929 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 1 16 16 17 13 13 22 10 10 11 9 9 13 9 9 15 9 9 17 8 8 10 1 1 13 11 11 14 2 2 7 3 3 7 10 10 20 12 12 20 18 18 19 7 7 7 28 28 29 8 8 8 31 31 32 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 6 14 6 14 14 34 17 21 21 22 27 27 11 12 12 13 18 18 15 16 16 17 19 19 10 14 14 13 15 15 14 23 23 7 11 11 7 12 12 20 24 24 20 25 25 19 26 26 28 29 30 29 30 30 31 32 33 32 33 33 107.1338 108.268 105.0058 120.9301 107.7499 106.6962 115.4137 125.5078 117.2419 117.2503 122.6018 113.3681 115.3752 118.9935 119.0018 122.0046 119.5903 119.5893 120.8204 120.7337 119.9394 119.3269 119.9549 120.7234 119.3217 120.6372 118.7352 120.6276 121.6481 118.2941 120.0578 119.9971 119.3981 120.6044 124.3956 119.3352 116.2688 124.7468 119.008 116.2445 120.6294 122.0259 117.3429 120.0033 121.4234 118.5733 120.0528 119.9785 119.9686 107.938 111.2638 110.6874 108.9958 108.788 109.1133 110.1879 112.8578 110.4201 108.1716 107.4992 107.5138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 5 6 14 4 4 5 5 6 6 17 17 21 21 16 16 21 21 16 16 16 17 17 17 22 22 27 27 13 13 13 27 27 27 11 11 12 12 10 10 12 12 10 10 11 11 9 9 18 18 9 9 13 13 9 9 16 16 9 9 15 15 9 9 19 19 9 9 17 17 8 8 10 10 1 1 13 13 10 10 24 24 12 12 25 25 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 4 4 4 14 14 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 21 21 13 13 13 13 22 22 22 22 22 22 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 34 34 34 13 15 13 15 13 15 2 11 2 11 3 12 3 12 28 29 30 28 29 30 10 14 10 14 31 32 33 31 32 33 13 18 13 18 15 16 15 16 17 19 17 19 8 14 8 14 20 24 20 24 14 23 14 23 2 7 2 7 3 7 3 7 20 25 20 25 1 15 1 15 11 23 11 23 19 26 19 26 18 26 18 26 -52.8229 175.2509 61.5657 70.0075 -109.9988 -176.0352 3.9585 -44.7775 135.2162 -176.4142 3.348 3.5763 -176.6615 176.3761 -3.3283 -3.6145 176.6812 -86.585 153.8703 32.3685 93.4063 -26.1384 -147.6402 89.918 -90.0908 -123.9323 56.0589 156.9495 35.9125 -84.4469 11.4168 -109.6202 130.0204 -0.0412 179.8963 -179.9108 0.0268 0.013 -179.9743 179.8785 -0.1089 179.9944 -0.0021 0.129 -179.8675 -179.9743 0.0347 0.089 -179.9021 -0.0313 -179.5233 179.9054 0.4134 0.0225 179.7929 -179.9901 -0.2196 178.2855 -1.4895 -1.7021 178.5229 -178.2715 1.4507 1.725 -178.5527 -0.0186 -179.9864 179.9849 0.0171 0.0033 -179.9903 179.9945 0.0009 179.9766 0.2089 -0.0296 -179.7972 0.0107 -179.8915 179.5258 -0.3764 0.0143 179.9166 179.983 -0.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 11240 LenP2D= 36189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.52D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00140 0.00416 0.00856 0.01273 0.01299 0.01490 0.01547 0.01736 0.01771 0.01777 0.01840 0.01991 0.02021 0.02041 0.02076 0.02140 0.02156 0.02174 0.02197 0.02268 0.02347 0.03443 0.03693 0.04196 0.07352 0.07636 0.07704 0.07930 0.09257 0.10622 0.13634 0.15469 0.15652 0.15790 0.15948 0.15991 0.16004 0.16025 0.16062 0.16109 0.16343 0.16431 0.16685 0.16981 0.18608 0.21092 0.22187 0.22288 0.23677 0.24071 0.24327 0.24919 0.24954 0.25005 0.25024 0.25121 0.26000 0.27483 0.28587 0.31013 0.33237 0.34106 0.34286 0.34318 0.34356 0.34462 0.34608 0.35199 0.35215 0.35261 0.35327 0.35571 0.36645 0.37177 0.40101 0.40455 0.41002 0.42391 0.43253 0.43968 0.44549 0.44753 0.45089 0.45188 0.45494 0.46013 0.46614 0.49092 0.50213 0.52532 0.60268 0.78483 0.91149 0.91509 0.92940 RFO step: Lambda=-5.90985589D-08. 1 2 0.00037046 0.00000007 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D79 D80 D81 D82 D83 D84 D85 3.51417 3.04670 3.09320 3.51118 2.39436 2.39552 1.89365 2.68934 2.68009 2.79993 2.59804 2.77501 1.96172 2.73625 2.70753 2.70639 2.77635 2.70469 2.63969 2.79523 2.82015 2.65243 2.71196 2.65388 2.07145 2.65036 2.05748 2.67569 2.06836 2.06782 2.08278 2.07653 2.08273 2.08422 2.08440 2.09230 1.89703 1.86708 1.69769 2.08039 1.95140 1.92837 1.87716 2.17588 2.03472 2.07254 2.26443 2.00276 2.00681 2.11677 2.08980 2.07610 2.08392 2.05323 2.14522 2.08436 2.12506 2.07376 2.11393 2.10704 2.06214 2.18130 2.09031 2.01145 2.11467 1.98660 2.17900 2.08742 2.08022 2.11551 2.09332 2.15383 2.03602 2.11284 2.13206 2.03828 2.12173 2.10208 2.05888 2.09110 2.06486 2.12698 2.10132 2.08739 2.09444 1.91699 1.88081 1.91649 1.93142 1.88666 1.93170 1.87798 1.94623 1.97155 1.88313 1.87614 1.90528 0.95543 -1.31211 2.98017 1.51011 -1.55337 -2.79182 0.42788 -0.43097 2.78874 -3.12100 0.02618 0.00970 -3.12630 3.13170 -0.00700 0.00122 -3.13748 -1.03664 3.14121 1.03584 2.09473 -0.01060 -2.11597 0.37661 -2.78223 -2.91941 0.20494 2.63627 0.57444 -1.57896 -0.35061 -2.41243 1.71735 -0.05979 3.03942 3.11637 -0.06760 -0.00164 -3.13805 3.10565 -0.03076 -3.12436 0.03110 0.05100 -3.07673 -3.06713 0.09101 0.11918 -3.00585 0.05390 -3.05316 -3.13167 0.04444 0.02659 -3.12268 -3.12003 0.01389 3.14051 -0.00689 0.00407 3.13985 3.11159 -0.03292 -0.04352 3.09515 0.02190 3.14014 -3.10623 0.01201 0.03247 3.08697 -3.12475 -0.07025 3.07179 -0.06197 0.01166 -3.12210 -0.00220 -3.13504 3.10569 -0.02715 -0.03679 3.09602 3.12902 -0.02136 0.00007 -0.00002 -0.00012 0.00004 -0.00003 -0.00006 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 -0.00007 0.00001 0.00010 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00006 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00001 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0.00004 0.00006 0.00027 0.00024 0.00030 0.00026 0.00003 0.00002 0.00000 0.00000 0.00009 0.00010 0.00005 0.00006 0.00009 0.00006 0.00012 0.00010 0.00010 0.00011 0.00008 0.00010 0.00001 -0.00002 0.00003 0.00000 -0.00031 -0.00032 -0.00028 -0.00029 0.00012 0.00011 0.00013 0.00012 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00007 -0.00003 -0.00015 0.00010 -0.00003 -0.00006 0.00001 0.00001 0.00004 -0.00002 0.00006 -0.00007 -0.00001 0.00005 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00004 0.00005 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00004 -0.00010 0.00006 0.00006 0.00000 0.00006 -0.00007 -0.00010 0.00002 -0.00002 -0.00001 -0.00007 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00002 0.00003 -0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 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0.00005 -0.00002 -0.00001 -0.00006 -0.00002 0.00002 0.00006 0.00006 -0.00002 -0.00005 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00006 -0.00015 0.00004 0.00010 0.00002 0.00004 -0.00004 -0.00034 0.00003 0.00000 -0.00004 -0.00010 0.00004 0.00006 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00007 0.00001 0.00005 -0.00005 -0.00001 0.00006 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00005 0.00002 0.00001 -0.00003 0.00001 -0.00006 0.00008 0.00005 0.00005 0.00002 -0.00008 -0.00012 -0.00023 -0.00019 -0.00020 0.00026 0.00032 0.00014 0.00021 0.00018 0.00024 0.00024 0.00026 0.00008 0.00010 -0.00024 -0.00015 -0.00008 0.00001 0.00001 0.00000 0.00006 -0.00014 -0.00014 -0.00009 -0.00017 0.00025 -0.00011 0.00031 -0.00016 -0.00026 -0.00018 -0.00022 -0.00032 -0.00024 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00013 0.00010 0.00012 0.00009 0.00048 0.00007 0.00048 0.00008 -0.00005 -0.00002 -0.00005 -0.00002 0.00007 0.00005 0.00005 0.00003 -0.00015 -0.00017 -0.00014 -0.00015 0.00004 -0.00005 0.00007 -0.00002 -0.00006 -0.00001 -0.00009 -0.00004 -0.00035 -0.00043 0.00003 -0.00005 -0.00010 -0.00008 -0.00003 -0.00001 0.00009 0.00008 0.00006 0.00006 -0.00004 -0.00003 -0.00009 -0.00008 3.51462 3.04661 3.09307 3.51137 2.39432 2.39545 1.89368 2.68933 2.68014 2.79990 2.59810 2.77488 1.96169 2.73630 2.70751 2.70638 2.77629 2.70467 2.63971 2.79529 2.82021 2.65242 2.71191 2.65388 2.07146 2.65039 2.05750 2.67572 2.06836 2.06782 2.08278 2.07654 2.08274 2.08423 2.08442 2.09236 1.89688 1.86712 1.69778 2.08041 1.95144 1.92833 1.87682 2.17591 2.03472 2.07251 2.26434 2.00280 2.00687 2.11676 2.08978 2.07614 2.08391 2.05324 2.14521 2.08438 2.12506 2.07374 2.11391 2.10705 2.06214 2.18128 2.09034 2.01145 2.11460 1.98661 2.17905 2.08737 2.08022 2.11557 2.09335 2.15382 2.03599 2.11285 2.13208 2.03825 2.12173 2.10209 2.05887 2.09110 2.06489 2.12694 2.10131 2.08738 2.09446 1.91703 1.88083 1.91650 1.93139 1.88667 1.93164 1.87806 1.94629 1.97159 1.88314 1.87606 1.90516 0.95520 -1.31230 2.97997 1.51037 -1.55305 -2.79168 0.42809 -0.43079 2.78898 -3.12076 0.02644 0.00978 -3.12620 3.13146 -0.00715 0.00114 -3.13747 -1.03663 3.14122 1.03590 2.09459 -0.01074 -2.11606 0.37644 -2.78199 -2.91952 0.20524 2.63611 0.57418 -1.57914 -0.35083 -2.41275 1.71711 -0.05983 3.03938 3.11633 -0.06765 -0.00167 -3.13807 3.10562 -0.03078 -3.12423 0.03120 0.05112 -3.07664 -3.06665 0.09109 0.11966 -3.00578 0.05386 -3.05318 -3.13172 0.04442 0.02666 -3.12263 -3.11998 0.01392 3.14036 -0.00706 0.00393 3.13970 3.11164 -0.03297 -0.04344 3.09513 0.02184 3.14013 -3.10632 0.01197 0.03211 3.08654 -3.12472 -0.07030 3.07169 -0.06205 0.01163 -3.12211 -0.00210 -3.13495 3.10576 -0.02709 -0.03682 3.09599 3.12893 -0.02144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000015 0.001982 0.000370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.429896e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 18 18 19 19 20 21 21 21 22 22 22 4 5 6 14 16 17 34 16 17 21 13 22 27 10 11 12 13 18 15 16 17 19 14 15 23 20 24 20 25 26 28 29 30 31 32 33 1.8596 1.6122 1.6369 1.858 1.267 1.2677 1.0021 1.4231 1.4182 1.4817 1.3748 1.4685 1.0381 1.448 1.4328 1.4322 1.4692 1.4313 1.3969 1.4792 1.4924 1.4036 1.4351 1.4044 1.0962 1.4025 1.0888 1.4159 1.0945 1.0942 1.1022 1.0989 1.1021 1.1029 1.103 1.1072 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 1 16 16 17 13 13 22 10 10 11 9 9 13 9 9 15 9 9 17 8 8 10 1 1 13 11 11 14 2 2 7 3 3 7 10 10 20 12 12 20 18 18 19 7 7 7 28 28 29 8 8 8 31 31 32 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 6 14 6 14 14 34 17 21 21 22 27 27 11 12 12 13 18 18 15 16 16 17 19 19 10 14 14 13 15 15 14 23 23 7 11 11 7 12 12 20 24 24 20 25 25 19 26 26 28 29 30 29 30 30 31 32 33 32 33 33 108.692 106.9759 97.2703 119.1975 111.8072 110.4875 107.5533 124.6686 116.5806 118.7479 129.7425 114.7496 114.9815 121.2822 119.7367 118.952 119.3996 117.6412 122.9119 119.4251 121.7568 118.8174 121.1191 120.7243 118.152 124.9795 119.766 115.2478 121.1616 113.8239 124.8476 119.6006 119.1881 121.2098 119.9386 123.4053 116.6553 121.0569 122.1578 116.7851 121.5664 120.4402 117.965 119.8112 118.308 121.8668 120.3967 119.5988 120.0026 109.8352 107.7626 109.8066 110.6619 108.0975 110.678 107.6005 111.5109 112.9613 107.8953 107.4951 109.1643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 5 6 14 4 4 5 5 6 6 17 17 21 21 16 16 21 21 16 16 16 17 17 17 22 22 27 27 13 13 13 27 27 27 11 11 12 12 10 10 12 12 10 10 11 11 9 9 18 18 9 9 13 13 9 9 16 16 9 9 15 15 9 9 19 19 9 9 17 17 8 8 10 10 1 1 13 13 10 10 24 24 12 12 25 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 4 4 4 14 14 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 21 21 13 13 13 13 22 22 22 22 22 22 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 34 34 34 13 15 13 15 13 15 2 11 2 11 3 12 3 12 28 29 30 28 29 30 10 14 10 14 31 32 33 31 32 33 13 18 13 18 15 16 15 16 17 19 17 19 8 14 8 14 20 24 20 24 14 23 14 23 2 7 2 7 3 7 3 7 20 25 20 25 1 15 1 15 11 23 11 23 19 26 19 26 18 26 18 54.7422 -75.1785 170.7511 86.5229 -89.0014 -159.9598 24.516 -24.6926 159.7831 -178.8204 1.5001 0.5556 -179.1239 179.4334 -0.401 0.0699 -179.7645 -59.3953 179.9783 59.3491 120.0193 -0.6071 -121.2363 21.5781 -159.4103 -167.2697 11.742 151.0471 32.9132 -90.4677 -20.0884 -138.2223 98.3968 -3.4256 174.1461 178.5551 -3.8732 -0.0938 -179.7972 177.9407 -1.7626 -179.0126 1.7819 2.9219 -176.2836 -175.7338 5.2148 6.8288 -172.2227 3.0885 -174.9334 -179.4317 2.5465 1.5234 -178.9163 -178.7646 0.7958 179.9382 -0.3946 0.2331 179.9004 178.2811 -1.8864 -2.4935 177.339 1.2548 179.9166 -177.9738 0.688 1.8603 176.8701 -179.035 -4.0252 176.0007 -3.5506 0.6678 -178.8834 -0.1259 -179.6244 177.9432 -1.5553 -2.1076 177.3888 179.2796 -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|-DE/DX = 0.0|-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 0 308.2251999999998 AuxInfo=1/0/N:22,21,20,18,19,15,10,12,11,14,9,13,17,16,8,7,3,2,4,5,6,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.1,21.1/rA:34SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s2s7s11;s3s7s12;s10;s12;s18s19;s7;s8;s15;s18;s19;s20;s8;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.260961 0.000000 8.041813 4.666317 0.000000 1.633244 6.129403 8.696200 0.000000 1.453626 4.817825 8.367301 2.485835 0.000000 1.452703 6.328447 8.719833 2.503055 2.528666 0.000000 6.429689 2.333325 2.336554 7.186663 6.454772 7.312499 0.000000 3.005133 6.365808 7.217733 3.255091 4.405345 2.801547 6.453050 0.000000 4.565004 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5.625771 6.849209 1.102160 9.393646 5.069438 8.161706 5.729459 7.760708 8.863646 0.000000 8.552675 3.804789 2.266290 8.871133 8.590766 9.831258 2.096706 8.596401 4.816679 6.237343 4.566674 3.993173 7.254802 6.987483 5.811607 3.376266 2.506780 6.815406 4.887729 6.258010 1.098853 9.380758 6.017088 7.902448 4.716260 7.046245 9.249145 1.810227 0.000000 7.745489 2.696803 3.559284 7.863057 7.623350 9.191936 2.125244 8.328693 4.827523 6.248864 4.133409 4.474289 6.974048 6.418905 5.117927 2.749365 3.224300 7.128312 5.653431 6.884894 1.102133 9.258132 5.069505 8.194142 5.768076 7.814616 8.848264 1.784413 1.810381 0.000000 4.645276 8.461948 8.967853 4.721211 6.235889 3.840210 8.388587 2.086223 5.579011 4.198453 6.221567 6.590725 3.369742 4.408780 5.726997 7.683856 7.998240 4.156384 6.530914 5.436080 9.847186 1.102921 6.553477 3.432264 7.527211 5.768775 2.269776 10.309447 10.346168 10.110767 0.000000 4.991286 7.623074 7.461642 4.959383 6.552222 4.720578 7.160299 2.135632 4.385797 3.055192 5.288174 5.174430 2.814636 4.105865 5.170590 6.682599 6.595227 2.764823 4.978575 3.903583 8.614571 1.103018 6.144951 2.190035 5.924837 4.251324 2.953136 9.195672 8.993090 8.899583 1.783457 0.000000 5.206763 8.239147 8.091904 5.721917 6.693104 4.515032 7.816407 2.156582 4.947671 3.502714 5.860338 5.750301 3.146331 4.466256 5.653806 7.306170 7.227457 3.025876 5.456093 4.213522 9.297875 1.107195 6.618655 2.072723 6.399338 4.407729 2.770378 9.721875 9.680754 9.741099 1.782283 1.801209 0.000000 2.363546 6.417535 9.471724 1.002075 2.955526 3.093012 7.731806 4.495112 6.143308 5.748130 5.522633 7.502937 4.496761 3.678499 4.300938 6.461595 8.247654 6.902378 8.375859 8.113933 8.787454 5.497732 4.165034 7.023744 9.406850 9.002945 3.933691 9.047221 9.693789 8.585648 5.322576 5.776011 6.468946 0.000000 0.4146797 0.1918852 0.1365403 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= 243 244 244 244 244 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 11132 LenP2D= 35504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.69D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1422.09120502879 -1422.19682119034 -0.105616161551 -1421.29470350002 0.902117690321 -1422.32916631142 -1.034462811408 -1422.69445850367 -0.365292192250 -1422.77280730369 -0.078348800013 -1422.80642010257 -0.033612798885 -1422.81167622057 -0.005256117994 -1422.81220721435 -0.000530993785 -1422.81231935515 -0.000112140798 -1422.81233802196 -0.000018666810 -1422.81234048546 -0.000002463498 -1422.81234083183 -0.000000346377 -1422.81240153727 -0.000060705437 -1422.81240192903 -0.000000391765 -1422.81240171254 0.000000216495 -1422.81240204578 -0.000000333245 -1422.81240205596 -0.000000010172 -1422.81240205645 -0.000000000496 -1422.81240205655 -0.000000000100 -1422.81240205655 -0.000000000002 -1422.81240205660 -0.000000000048 -1422.81240206 22 1.419692228231e+03 -7.359426801531e+03 2.506940639652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.94730537e-01 1.76747447e+00 -1.22360962e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.068619156 0.037149023 -0.031993702 0.006665849 -0.052923275 -0.002205492 0.054297814 0.003791078 -0.001960286 -0.039354506 0.030711915 -0.072438413 0.012481533 -0.168079999 0.006670851 -0.095779307 0.079711330 0.112290328 0.007294992 -0.004096190 -0.008790580 0.009876632 -0.003722941 0.031679998 -0.006284229 0.006508792 -0.000849637 0.001182588 0.004884989 -0.003921092 -0.003703665 -0.011555942 0.000845653 0.012628118 0.001969246 0.000233016 -0.035966649 0.009244523 -0.001247654 0.045401117 0.013862367 -0.004097483 0.017125002 -0.010314382 -0.000219960 -0.013908458 0.039584079 0.002186241 -0.043623474 0.006388598 0.002238708 0.003579839 0.025137635 0.000495521 0.013539952 -0.008126453 -0.000985397 -0.014016375 0.009496039 0.000318535 0.008349719 -0.009073687 0.003883736 -0.000452086 0.019657677 -0.019896236 0.001086812 -0.006983488 -0.000020724 -0.008407267 -0.003178760 0.001388297 0.007208398 -0.004576822 -0.000171798 0.000496519 0.005442769 0.000305207 -0.005702615 -0.006606198 0.001304689 0.006099101 -0.005410454 0.003955893 0.001362978 0.005846660 -0.000289439 -0.004181392 -0.003240156 -0.000880448 -0.004602403 0.000055890 0.000951171 -0.003615972 -0.006000221 -0.007102561 0.001592125 0.009514748 -0.007309061 0.000710157 -0.005068393 -0.004367879 0.168079999 0.029642131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1422.92173697902 -1422.92175490017 -0.000017921157 -1422.92174968723 0.000005212938 -1422.92175509395 -0.000005406719 -1422.92175525613 -0.000000162179 -1422.92175529396 -0.000000037825 -1422.92175529549 -0.000000001533 -1422.92175529557 -0.000000000080 -1422.92175529558 -0.000000000011 -1422.92175529559 -0.000000000009 -1422.92175530 10 1.417179240564e+03 -7.228491079084e+03 2.443547084976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74107 1.22732 0.97835 1.00465 1.15497 0.57010 1.79772 1.79698 1.79502 0.20883 0.20810 0.21015 0.71037 0.70951 0.66164 0.46401 0.31011 0.47773 1.13253 0.85916 0.97413 0.86463 1.31710 1.03610 1.01890 0.44621 0.21395 0.37646 1.13253 0.85916 0.97371 0.86342 1.07408 1.27929 1.01984 0.24364 0.42406 0.37753 1.13266 0.85919 0.96569 0.95886 1.16256 1.23160 0.94185 0.44018 0.49032 0.37530 1.13290 0.85882 0.98746 1.01281 1.23664 0.88308 1.13334 0.48767 0.31008 0.43340 1.13284 0.85890 0.97821 1.01050 1.04288 1.06076 1.16592 0.41121 0.38979 0.47220 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AuxInfo=1/0/N:22,21,20,18,19,15,10,12,11,14,9,13,17,16,8,7,3,2,4,5,6,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.1,21.1/rA:34SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s2s7s11;s3s7s12;s10;s12;s18s19;s7;s8;s15;s18;s19;s20;s8;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000166408 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H12N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2251999999998 0 1 AuxInfo=1/0/N:22,21,20,18,19,15,10,12,11,14,9,13,17,16,8,7,3,2,4,5,6,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.1,21.1/rA:34SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s2s7s11;s3s7s12;s10;s12;s18s19;s7;s8;s15;s18;s19;s20;s8;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1916.inp" -scrdir="/scratch/" chk=000166408-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 000166408 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000052 0.040347 0.006975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.308385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1944.8429946706 252 588 252 83 83 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 34 34 34 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 0 308.2251999999998 AuxInfo=1/0/N:22,21,20,18,19,15,10,12,11,14,9,13,17,16,8,7,3,2,4,5,6,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.1,21.1/rA:34SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s2s7s11;s3s7s12;s10;s12;s18s19;s7;s8;s15;s18;s19;s20;s8;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.328361 0.000000 8.177960 4.669714 0.000000 1.859617 5.753155 8.534172 0.000000 1.612246 5.002266 8.609184 2.824752 0.000000 1.636852 6.813807 9.193824 2.813347 2.802382 0.000000 6.484649 2.330350 2.339517 6.878806 6.634196 7.738293 0.000000 3.104847 6.510456 7.420967 3.688797 4.620353 2.777784 6.568265 0.000000 4.646740 3.710782 3.706395 5.168201 5.405429 5.519856 2.872219 3.808459 0.000000 4.202197 4.929405 4.907968 4.764986 5.307975 4.692590 4.320128 2.522805 1.447960 0.000000 4.071386 2.420129 4.165432 4.628665 4.467865 5.274326 2.470227 4.285956 1.432761 2.510749 0.000000 6.077283 4.171438 2.418245 6.523580 6.774193 6.923533 2.479142 5.009075 1.432159 2.490954 2.467890 0.000000 2.876003 5.183564 6.205211 3.560736 4.176090 3.241745 5.208604 1.374823 2.518666 1.469183 2.914635 3.828716 0.000000 1.858034 4.258160 6.388989 2.790161 2.877024 2.874113 4.891189 2.430786 2.794772 2.452892 2.421048 4.226595 1.435109 0.000000 2.744549 2.854910 5.562075 3.471260 3.088313 4.085067 3.744084 3.745190 2.443466 2.870956 1.396863 3.742614 2.516946 1.404373 0.000000 5.201395 1.267041 3.660007 5.655912 5.239805 6.550167 1.423136 5.762973 2.543933 3.873764 1.479172 2.904808 4.393197 3.767601 2.476101 0.000000 6.919716 3.649560 1.267656 7.315192 7.346342 7.972136 1.418242 6.337972 2.547036 3.867968 2.897821 1.492357 5.065383 5.146660 4.294524 2.516529 0.000000 5.419744 6.159418 5.085423 5.931526 6.625992 5.611491 5.135549 3.039108 2.463332 1.431259 3.788418 2.823722 2.547958 3.793798 4.296004 5.004833 4.315467 0.000000 6.944098 5.573006 2.834524 7.376371 7.823539 7.545931 3.750953 5.261625 2.464798 2.868187 3.758778 1.403607 4.337060 5.099839 4.906048 4.307041 2.484720 2.445701 0.000000 6.660878 6.426458 4.249942 7.122601 7.753070 6.972266 4.917375 4.439055 2.839349 2.473293 4.269564 2.439459 3.831524 4.921118 5.123085 5.180250 3.791700 1.402510 1.415915 0.000000 7.668276 2.727950 2.792966 8.005044 7.602238 9.014905 1.481657 8.017147 4.353625 5.801571 3.816697 3.844797 6.649996 6.207917 4.947094 2.471363 2.495603 6.586050 4.979166 6.252685 0.000000 4.477352 7.707178 7.934811 4.743624 6.039021 3.925136 7.454545 1.468475 4.605423 3.186849 5.379372 5.555599 2.574503 3.823356 5.057115 6.839930 6.989690 3.061620 5.457612 4.360277 8.927340 0.000000 2.828633 2.520124 6.158926 3.518496 2.595921 4.354295 4.076585 4.613906 3.436016 3.967018 2.155521 4.620576 3.503063 2.183855 1.096166 2.666118 4.913831 5.391072 5.871883 6.187192 5.034925 5.984205 0.000000 5.583014 7.097052 6.141914 6.104441 6.918492 5.460325 6.205103 2.763146 3.460097 2.193841 4.688561 3.910991 2.797132 4.197018 4.971536 5.990540 5.401921 1.088773 3.417300 2.141166 7.663039 2.362631 6.053889 0.000000 8.008272 6.141121 2.472148 8.408450 8.832019 8.637274 4.056570 6.340982 3.444205 3.962411 4.617028 2.150615 5.431016 6.156417 5.857504 4.902894 2.650294 3.447433 1.094526 2.199813 5.047735 6.459226 6.766240 4.330512 0.000000 7.576787 7.496911 4.905462 8.023245 8.731278 7.734845 5.885235 5.098238 3.933230 3.458466 5.362601 3.430331 4.709337 5.900431 6.191902 6.243701 4.662598 2.163433 2.179831 1.094245 7.154201 4.741441 7.263438 2.453701 2.541073 0.000000 2.543797 6.804002 8.240350 3.283868 4.066777 1.818695 7.176535 1.038098 4.555975 3.403414 4.774884 5.850260 2.040292 2.549694 3.952999 6.218766 7.102627 4.045133 6.216316 5.444210 8.583170 2.126422 4.636280 3.748033 7.304216 6.109343 0.000000 7.788692 2.690733 3.547655 8.313827 7.527943 9.134813 2.125625 8.379232 4.839269 6.262458 4.142839 4.467466 7.007265 6.438719 5.126827 2.750154 3.217315 7.110134 5.625771 6.849209 1.102160 9.393646 5.069438 8.161707 5.729459 7.760708 8.863646 0.000000 8.552674 3.804789 2.266290 8.871133 8.590766 9.831258 2.096705 8.596401 4.816679 6.237343 4.566673 3.993173 7.254802 6.987483 5.811606 3.376265 2.506780 6.815406 4.887728 6.258010 1.098852 9.380758 6.017088 7.902448 4.716260 7.046245 9.249145 1.810227 0.000000 7.745488 2.696803 3.559283 7.863058 7.623350 9.191937 2.125244 8.328693 4.827523 6.248864 4.133410 4.474289 6.974047 6.418905 5.117927 2.749365 3.224299 7.128312 5.653430 6.884894 1.102132 9.258132 5.069506 8.194142 5.768076 7.814616 8.848265 1.784412 1.810380 0.000000 4.645277 8.461947 8.967853 4.721211 6.235889 3.840210 8.388588 2.086222 5.579011 4.198453 6.221566 6.590725 3.369743 4.408781 5.726998 7.683856 7.998240 4.156384 6.530914 5.436080 9.847186 1.102921 6.553477 3.432265 7.527211 5.768775 2.269775 10.309447 10.346167 10.110767 0.000000 4.991286 7.623074 7.461642 4.959383 6.552221 4.720578 7.160299 2.135631 4.385796 3.055191 5.288173 5.174430 2.814636 4.105864 5.170590 6.682598 6.595227 2.764822 4.978575 3.903582 8.614570 1.103018 6.144950 2.190035 5.924837 4.251323 2.953136 9.195672 8.993089 8.899583 1.783457 0.000000 5.206763 8.239146 8.091904 5.721917 6.693103 4.515032 7.816408 2.156582 4.947670 3.502714 5.860338 5.750301 3.146331 4.466256 5.653806 7.306170 7.227457 3.025875 5.456093 4.213521 9.297876 1.107195 6.618655 2.072723 6.399338 4.407729 2.770378 9.721875 9.680754 9.741099 1.782283 1.801210 0.000000 2.363547 6.417535 9.471724 1.002075 2.955526 3.093012 7.731806 4.495112 6.143309 5.748129 5.522633 7.502938 4.496761 3.678499 4.300938 6.461595 8.247653 6.902378 8.375859 8.113932 8.787454 5.497733 4.165034 7.023745 9.406850 9.002945 3.933691 9.047221 9.693789 8.585648 5.322576 5.776011 6.468946 0.000000 C14H12N2O5S 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 0 308.2251999999998 AuxInfo=1/0/N:22,21,20,18,19,15,10,12,11,14,9,13,17,16,8,7,3,2,4,5,6,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.1,21.1/rA:34SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s2s7s11;s3s7s12;s10;s12;s18s19;s7;s8;s15;s18;s19;s20;s8;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4146797 0.1918852 0.1365403 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= 12880 NPrTT= 66200 LenC2= 11132 LenP2D= 35504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.69D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1422.15294123549 -1420.33066071036 1.822280525123 -1421.48850676642 -1.157846056053 -1416.67166019704 4.816846569378 -1422.83428771839 -6.162627521350 -1422.70562459341 0.128663124982 -1422.74962440857 -0.043999815160 -1422.91431079033 -0.164686381766 -1422.92055598277 -0.006245192431 -1422.92092753260 -0.000371549830 -1422.92150677665 -0.000579244052 -1422.92153797807 -0.000031201426 -1422.92154015469 -0.000002176615 -1422.92173438777 -0.000194233080 -1422.92173386889 0.000000518884 -1422.92173458381 -0.000000714924 -1422.92173479114 -0.000000207327 -1422.92173488743 -0.000000096291 -1422.92173489630 -0.000000008878 -1422.92173489676 -0.000000000452 -1422.92173489705 -0.000000000290 -1422.92173489703 0.000000000018 -1422.92173489702 0.000000000008 -1422.92173490 23 1.417179289223e+03 -7.228491013594e+03 2.443546994803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226660. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.27D+03 2.57D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 4.81D+02 3.10D+00. 102 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.89D+00 1.53D-01. 102 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 2.20D-03 5.38D-03. 90 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 6.98D-07 5.49D-05. 24 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 7.20D-11 6.49D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.06D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 525 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.114 3.017 268.803 -0.859 -1.170 105.901 716.553 35.208 669.639 -23.039 5.589 216.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3304.200S 2017-09-10T08:17:04.000+02:00 -88.33963 -18.81686 -18.80365 -18.80217 -18.75778 -18.75394 -14.06437 -14.06085 -10.02608 -10.02225 -10.01819 -9.98304 -9.96556 -9.96514 -9.96151 -9.95315 -9.94877 -9.94842 -9.94351 -9.94100 -9.93981 -9.92649 -7.92996 -5.94964 -5.94847 -5.94719 -1.02145 -0.97903 -0.95951 -0.93286 -0.92169 -0.90380 -0.86880 -0.83435 -0.79710 -0.75510 -0.73392 -0.71394 -0.68309 -0.66933 -0.64903 -0.62319 -0.59884 -0.58855 -0.58117 -0.53127 -0.52564 -0.50768 -0.49703 -0.49039 -0.47044 -0.45514 -0.45165 -0.43787 -0.43763 -0.43213 -0.42884 -0.41455 -0.40642 -0.40072 -0.39330 -0.39044 -0.38248 -0.37738 -0.37009 -0.36608 -0.35460 -0.35406 -0.34200 -0.33475 -0.33204 -0.30656 -0.29938 -0.29233 -0.28251 -0.27745 -0.26757 -0.26506 -0.25963 -0.24018 -0.23815 -0.21897 -0.21062 -0.13684 -0.12750 -0.09739 -0.07329 -0.06651 -0.04288 -0.02445 -0.01042 0.01958 0.03179 0.03690 0.05231 0.06102 0.07951 0.09008 0.09539 0.10502 0.10943 0.11946 0.13458 0.13670 0.13891 0.14902 0.15984 0.17105 0.17279 0.17359 0.18210 0.18639 0.19090 0.19465 0.20479 0.20996 0.21315 0.21498 0.23470 0.24416 0.24819 0.25937 0.26311 0.26429 0.27226 0.27926 0.29173 0.29327 0.29481 0.30058 0.30696 0.31510 0.32184 0.33188 0.33595 0.34442 0.35057 0.35437 0.35643 0.36886 0.36988 0.38101 0.38543 0.39664 0.40513 0.41656 0.42410 0.43603 0.44004 0.44768 0.45045 0.45351 0.45823 0.47251 0.47891 0.48481 0.50277 0.51997 0.52580 0.53086 0.55202 0.57584 0.57768 0.58100 0.58724 0.59602 0.61064 0.61307 0.62699 0.63296 0.64651 0.65324 0.66480 0.68053 0.68694 0.71367 0.73666 0.74871 0.77360 0.77654 0.78014 0.79375 0.80544 0.80791 0.81735 0.82209 0.84389 0.85357 0.85663 0.87433 0.89079 0.90799 0.91936 0.93213 0.95092 0.95800 0.97661 0.98273 1.00004 1.01087 1.02489 1.05341 1.05661 1.06899 1.07254 1.09540 1.12063 1.12578 1.13259 1.14646 1.15812 1.17573 1.18937 1.21455 1.22629 1.23349 1.32039 1.36448 1.37009 1.41644 1.44369 1.44843 1.50985 1.59812 1.69007 1.71667 5.00155 5.04219 5.08343 7.31373 22.22084 22.46228 22.48589 22.52257 22.55549 22.56580 22.58385 22.59134 22.60375 22.66789 22.69338 22.70379 22.75674 22.78378 31.49326 31.49894 41.34647 41.40228 41.44307 41.54531 41.56166 191.55074 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 S O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.973361 -0.239193 -0.247206 -0.558189 -0.476202 -0.523220 -0.205168 -0.406884 0.222892 0.331068 0.174765 0.147995 0.445745 -0.439561 -0.424644 0.056294 0.062193 -0.350144 -0.360853 -0.278325 -0.609098 -0.653757 0.318189 0.254843 0.285868 0.241920 0.355132 0.253501 0.268425 0.252540 0.248269 0.258048 0.235884 0.385511 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 21 22 S O O O O O N N C C C C C C C C C C C C C C 0.973361 -0.239193 -0.247206 -0.172679 -0.476202 -0.523220 -0.205168 -0.051752 0.222892 0.331068 0.174765 0.147995 0.445745 -0.439561 -0.106456 0.056294 0.062193 -0.095300 -0.074984 -0.036405 0.165368 0.088445 0.00000 7.76672975e-01 2.52945743e+00 6.34569807e-01 3.25113950e+02 3.01735548e+00 2.68803492e+02 -8.58849845e-01 -1.16977878e+00 1.05900854e+02 -8.4873 -0.0013 -0.0010 0.0005 4.9480 6.3195 28.8439 39.7599 49.1952 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8320 39.7173 49.1869 86.5824 93.8647 106.4181 129.1025 148.0387 159.8650 174.0151 184.5321 221.8591 229.8790 237.4993 255.6079 276.0806 286.0580 293.9018 315.9617 321.1145 328.7170 357.2312 381.1969 390.5606 396.8110 416.2968 443.3791 465.3279 502.6288 510.4175 540.0236 554.7928 591.2098 601.0305 635.1270 673.0065 683.8369 722.3200 763.1657 775.6708 790.9875 802.7176 813.7694 835.7300 873.3908 881.6464 943.1848 951.1889 954.9091 965.4969 1006.4546 1019.0724 1046.6960 1056.0939 1061.4633 1098.5028 1111.7424 1127.0770 1136.6123 1170.0248 1192.5871 1222.8797 1235.9869 1261.2650 1284.0570 1338.1891 1346.3802 1392.3098 1410.5049 1426.3395 1433.7852 1451.9439 1474.0184 1475.9722 1478.0423 1484.4186 1497.2391 1534.2099 1538.2562 1564.2075 1585.3425 1607.1483 1616.7437 1646.7718 2970.6135 3015.8900 3061.3916 3098.6113 3106.0177 3144.0979 3146.6404 3150.7050 3170.4571 3217.7681 3231.6119 3474.8633 6.7677 3.7988 7.8462 5.5199 1.4288 2.0833 8.0793 4.0819 6.6271 3.3882 2.5623 8.9108 3.8985 2.9220 3.3458 3.2558 3.0150 1.5862 7.2636 5.0511 6.7005 4.8270 7.8923 9.2448 9.3012 5.6290 8.6783 4.4294 5.8759 7.0564 7.6240 9.3459 4.2351 6.1275 7.0248 6.8026 6.6354 4.7781 6.6654 5.5134 1.5401 6.6880 7.6223 1.2664 5.5007 4.2899 4.8206 8.6864 1.3924 1.5544 1.3724 3.2161 1.2088 3.0781 3.3444 1.8035 1.4591 1.3202 2.0760 1.7507 1.2852 2.8666 2.3200 2.8713 3.7774 4.5299 3.5613 4.0642 2.5312 1.7626 1.5337 2.4525 1.0441 1.1516 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