Gaussian 09 GINC-KIMIK2026 CBGUSER 000258527 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2479999999998 0 1 AuxInfo=1/0/N:13,14,15,16,11,12,17,18,9,10,7,8,3,5,4,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:7.3,8.3,14.1,16.1/rA:38SSOOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s2;s7s9;s8s10;s9;s9;s10;s10;s3s5s11;s4s6s12;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17063.inp" -scrdir="/scratch/" chk=000258527.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 000258527 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 9 10 17 37 18 38 17 18 11 33 34 12 35 36 11 13 14 12 15 16 17 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 2.0688 1.8542 1.8543 1.3728 0.9985 1.3728 0.9985 1.2072 1.2072 1.4771 1.0187 1.0169 1.4771 1.0187 1.0169 1.5543 1.513 1.5211 1.5543 1.5129 1.5211 1.5344 1.131 1.5344 1.1311 1.0979 1.0973 1.103 1.0994 1.1005 1.1009 1.0979 1.0973 1.1031 1.0994 1.1005 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 17 18 11 11 33 12 12 35 1 1 1 11 11 13 2 2 2 12 12 15 7 7 7 9 9 17 8 8 8 10 10 18 9 9 9 21 21 22 9 9 9 24 24 25 10 10 10 27 27 28 10 10 10 30 30 31 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 9 10 37 38 33 34 34 35 36 36 11 13 14 13 14 14 12 15 16 15 16 16 9 17 19 17 19 19 10 18 20 18 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 5 11 11 6 12 12 106.8416 106.8433 113.3054 113.3021 111.4767 110.9514 107.5337 111.4814 110.9538 107.5362 105.9673 111.4032 101.5594 110.9958 113.5517 112.7812 105.9569 111.4061 101.559 110.9983 113.5508 112.7861 111.1529 112.3323 107.7225 108.5355 108.7927 108.2068 111.1556 112.3383 107.7178 108.5302 108.7927 108.2078 112.8543 112.1259 110.3585 107.6327 106.4128 107.1276 112.4297 110.8472 112.7335 106.1065 107.1913 107.1536 112.8555 112.1267 110.3584 107.6332 106.4073 107.1306 112.4304 110.8482 112.7346 106.1086 107.187 107.1529 121.1269 109.4497 129.3582 121.1239 109.4418 129.3691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 9 2 2 2 1 1 1 37 37 38 38 33 33 33 34 34 34 35 35 35 36 36 36 1 1 1 13 13 13 14 14 14 1 1 1 11 11 11 14 14 14 1 1 1 11 11 11 13 13 13 2 2 2 15 15 15 16 16 16 2 2 2 12 12 12 16 16 16 2 2 2 12 12 12 15 15 15 7 7 9 9 19 19 8 8 10 10 20 20 1 1 1 1 2 2 2 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 9 9 9 10 10 10 17 17 18 18 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 13 14 12 15 16 5 11 6 12 9 17 19 9 17 19 10 18 20 10 18 20 7 17 19 7 17 19 7 17 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 18 20 8 18 20 8 18 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 5 3 5 3 5 4 6 4 6 4 6 112.1476 50.214 -70.6121 169.0783 50.2227 -70.6016 169.0818 -4.5462 178.1279 -4.5517 178.1216 -67.3739 54.459 173.5297 172.8039 -65.3632 53.7075 -67.3228 54.5095 173.5821 172.847 -65.3206 53.7519 160.8787 36.8608 -80.6678 -78.0318 157.9503 40.4218 50.2639 -73.7539 168.7175 59.9706 -61.7796 178.882 -57.8629 -179.6132 61.0485 173.4269 51.6766 -67.6617 55.8829 174.4601 -65.425 169.177 -72.2458 47.8691 -63.4509 55.1263 175.2412 160.8781 36.8544 -80.6724 -78.0338 157.9424 40.4156 50.2702 -73.7535 168.7197 59.948 -61.8043 178.8531 -57.876 -179.6283 61.0291 173.4087 51.6564 -67.6862 55.8794 174.4604 -65.4242 169.1608 -72.2582 47.8572 -63.46 55.121 175.2364 142.0933 -34.9459 -94.5951 88.3657 23.3067 -153.7325 142.0524 -34.987 -94.6321 88.3285 23.2673 -153.7722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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= 12246 NPrTT= 59776 LenC2= 11128 LenP2D= 34262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.99D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00322 0.00355 0.00476 0.00488 0.00539 0.00582 0.00669 0.00750 0.00844 0.01314 0.01581 0.02046 0.02057 0.02367 0.02812 0.03602 0.03650 0.04181 0.04406 0.04443 0.04848 0.05326 0.05473 0.05494 0.05522 0.05568 0.05701 0.05750 0.05911 0.05923 0.05970 0.05999 0.06121 0.06186 0.06363 0.06569 0.07162 0.09482 0.13286 0.15003 0.15517 0.15867 0.15956 0.15967 0.15988 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16012 0.16015 0.16037 0.16090 0.16141 0.16208 0.16685 0.16994 0.17174 0.17650 0.18013 0.18175 0.18875 0.21285 0.22325 0.23379 0.23808 0.25009 0.25194 0.25201 0.27150 0.27550 0.28519 0.29108 0.29902 0.30357 0.30476 0.30842 0.31063 0.31094 0.32940 0.33361 0.33488 0.33615 0.33631 0.33681 0.33715 0.33755 0.33861 0.33934 0.33964 0.33996 0.34449 0.35125 0.35692 0.37494 0.44146 0.44556 0.44790 0.44850 0.47960 0.48303 0.50522 0.50855 0.92184 1.01358 RFO step: Lambda=-6.46246307D-08. 1 2 0.00122693 0.00000059 0.00000042 0.00000002 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 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 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 D86 D87 D88 D89 4.29718 3.67738 3.67748 2.64155 1.88343 2.64142 1.88344 2.37009 2.37010 2.78647 1.93778 1.93372 2.78668 1.93785 1.93374 2.96381 2.89827 2.92132 2.96385 2.89855 2.92138 2.90918 2.08540 2.90929 2.08548 2.08716 2.08593 2.08899 2.08660 2.08998 2.08397 2.08714 2.08593 2.08902 2.08666 2.08985 2.08392 1.80825 1.81113 1.91205 1.91212 1.98154 1.99804 1.96576 1.98155 1.99759 1.96555 1.88789 1.94906 1.79054 1.91159 1.97063 1.95100 1.88779 1.95081 1.78911 1.91158 1.97091 1.95050 1.93068 1.92748 1.89796 1.95902 1.87069 1.87534 1.93112 1.92730 1.89792 1.95924 1.87001 1.87556 1.93644 1.93507 1.89438 1.89673 1.89518 1.90544 1.92799 1.89520 1.95920 1.87946 1.90543 1.89456 1.93848 1.93511 1.89400 1.89669 1.89391 1.90498 1.92799 1.89555 1.95887 1.87935 1.90522 1.89486 2.13133 1.95079 2.19688 2.13135 1.95119 2.19648 1.96235 1.07610 -1.02865 -3.12067 1.06904 -1.03672 -3.12816 -0.08705 -3.13576 -0.08656 -3.13559 -1.40764 0.77189 2.82561 2.58470 -1.51896 0.53477 -1.40877 0.77123 2.82509 2.58430 -1.51888 0.53497 2.97188 0.81038 -1.24469 -1.18335 2.93834 0.88327 1.00291 -1.15860 3.06952 0.97444 -1.13493 3.05546 -1.11641 3.05740 0.96461 2.96925 0.85988 -1.23291 1.06069 3.11805 -1.07044 3.08845 -1.13737 0.95733 -1.02998 1.02738 3.12208 2.97331 0.81155 -1.24348 -1.17984 2.94159 0.88656 1.00597 -1.15579 3.07237 0.98414 -1.12659 3.06458 -1.10770 3.06475 0.97274 2.97795 0.86722 -1.22479 1.05879 3.11624 -1.07185 3.08574 -1.13999 0.95510 -1.03287 1.02458 3.11968 2.10897 -0.93553 -2.01093 1.22775 0.04138 -3.00313 2.11414 -0.93072 -2.00516 1.23317 0.04658 -2.99828 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00004 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00007 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 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2.37015 2.78647 1.93780 1.93372 2.78661 1.93785 1.93372 2.96365 2.89833 2.92137 2.96380 2.89860 2.92140 2.90910 2.08547 2.90923 2.08555 2.08717 2.08591 2.08898 2.08659 2.08997 2.08396 2.08713 2.08592 2.08900 2.08665 2.08984 2.08392 1.80817 1.81114 1.91204 1.91216 1.98164 1.99804 1.96580 1.98158 1.99758 1.96559 1.88766 1.94916 1.79067 1.91161 1.97063 1.95097 1.88778 1.95095 1.78918 1.91161 1.97077 1.95044 1.93074 1.92753 1.89813 1.95876 1.87064 1.87538 1.93108 1.92732 1.89810 1.95897 1.87004 1.87565 1.93649 1.93498 1.89440 1.89670 1.89516 1.90551 1.92798 1.89515 1.95920 1.87945 1.90546 1.89460 1.93851 1.93507 1.89401 1.89667 1.89388 1.90505 1.92798 1.89551 1.95887 1.87937 1.90526 1.89486 2.13131 1.95081 2.19689 2.13134 1.95130 2.19639 1.96223 1.07515 -1.02954 -3.12165 1.06902 -1.03685 -3.12831 -0.08685 -3.13581 -0.08670 -3.13573 -1.40751 0.77176 2.82568 2.58468 -1.51924 0.53468 -1.40899 0.77064 2.82474 2.58401 -1.51954 0.53455 2.97205 0.81062 -1.24432 -1.18319 2.93858 0.88363 1.00304 -1.15838 3.06986 0.97475 -1.13456 3.05579 -1.11590 3.05798 0.96514 2.96977 0.86046 -1.23238 1.06108 3.11840 -1.07008 3.08866 -1.13721 0.95750 -1.02977 1.02755 3.12226 2.97246 0.81091 -1.24411 -1.18051 2.94112 0.88610 1.00512 -1.15643 3.07173 0.98459 -1.12610 3.06501 -1.10734 3.06516 0.97308 2.97852 0.86784 -1.22424 1.05909 3.11653 -1.07158 3.08600 -1.13974 0.95533 -1.03274 1.02470 3.11978 2.10966 -0.93510 -2.01032 1.22811 0.04180 -3.00295 2.11323 -0.93164 -2.00630 1.23202 0.04538 -2.99949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.005286 0.001227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.269690e-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 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 9 10 17 37 18 38 17 18 11 33 34 12 35 36 11 13 14 12 15 16 17 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 2.274 1.946 1.946 1.3978 0.9967 1.3978 0.9967 1.2542 1.2542 1.4745 1.0254 1.0233 1.4746 1.0255 1.0233 1.5684 1.5337 1.5459 1.5684 1.5338 1.5459 1.5395 1.1035 1.5395 1.1036 1.1045 1.1038 1.1054 1.1042 1.106 1.1028 1.1045 1.1038 1.1055 1.1042 1.1059 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 17 18 11 11 33 12 12 35 1 1 1 11 11 13 2 2 2 12 12 15 7 7 7 9 9 17 8 8 8 10 10 18 9 9 9 21 21 22 9 9 9 24 24 25 10 10 10 27 27 28 10 10 10 30 30 31 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 9 10 37 38 33 34 34 35 36 36 11 13 14 13 14 14 12 15 16 15 16 16 9 17 19 17 19 19 10 18 20 18 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 5 11 11 6 12 12 103.6049 103.7699 109.5524 109.5561 113.5341 114.479 112.63 113.5346 114.4536 112.6179 108.168 111.6731 102.5904 109.5259 112.9086 111.7839 108.1624 111.7735 102.5084 109.5256 112.925 111.7556 110.6197 110.4365 108.7452 112.2434 107.1829 107.449 110.6452 110.4259 108.7426 112.2565 107.1435 107.4614 110.95 110.8711 108.54 108.6746 108.586 109.1737 110.4656 108.5868 112.2537 107.6851 109.1729 108.5504 111.067 110.8738 108.5183 108.6723 108.5131 109.1472 110.466 108.6073 112.2352 107.6788 109.1611 108.5672 122.1161 111.7718 125.8721 122.1176 111.7948 125.8492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 9 2 2 2 1 1 1 37 37 38 38 33 33 33 34 34 34 35 35 35 36 36 36 1 1 1 13 13 13 14 14 14 1 1 1 11 11 11 14 14 14 1 1 1 11 11 11 13 13 13 2 2 2 15 15 15 16 16 16 2 2 2 12 12 12 16 16 16 2 2 2 12 12 12 15 15 15 7 7 9 9 19 19 8 8 10 10 20 1 1 1 1 2 2 2 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 2 9 9 9 10 10 10 17 17 18 18 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 10 11 13 14 12 15 16 5 11 6 12 9 17 19 9 17 19 10 18 20 10 18 20 7 17 19 7 17 19 7 17 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 18 20 8 18 20 8 18 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 5 3 5 3 5 4 6 4 6 4 112.4343 61.656 -58.9375 -178.801 61.2515 -59.3999 -179.2306 -4.9873 -179.6661 -4.9596 -179.656 -80.6516 44.226 161.8958 148.0926 -87.0299 30.64 -80.7166 44.1883 161.8655 148.0696 -87.0254 30.6518 170.2762 46.4312 -71.3156 -67.8007 168.3543 50.6075 57.4623 -66.3828 175.8704 55.8315 -65.0268 175.0652 -63.9654 175.1764 55.2683 170.1255 49.2673 -70.6408 60.7731 178.6513 -61.3315 176.9554 -65.1663 54.8508 -59.0135 58.8648 178.882 170.3581 46.4985 -71.2462 -67.5997 168.5407 50.796 57.638 -66.2217 176.0336 56.387 -64.549 175.5876 -63.4666 175.5974 55.734 170.6238 49.6879 -70.1755 60.6644 178.5475 -61.4123 176.8 -65.3169 54.7233 -59.1788 58.7043 178.7445 120.8352 -53.6022 -115.2177 70.3449 2.3709 -172.0665 121.1312 -53.3263 -114.8871 70.6554 2.6686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2479999999998 AuxInfo=1/0/N:13,14,15,16,11,12,17,18,9,10,7,8,3,5,4,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:7.3,8.3,14.1,16.1/rA:38SSOOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s2;s7s9;s8s10;s9;s9;s10;s10;s3s5s11;s4s6s12;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.068754 0.000000 2.837063 2.409266 0.000000 2.409356 2.837271 3.959793 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4.615916 6.474659 5.136013 5.820202 3.495122 3.587309 2.188706 4.798011 2.813092 3.001437 4.441008 1.104464 3.509009 5.686248 4.165270 4.628817 2.480145 2.703969 2.522831 4.008740 4.056976 5.143643 5.179162 0.000000 4.061751 3.121700 6.251149 5.554046 7.163441 5.378343 5.984881 4.003808 4.285619 2.185789 5.082165 3.506878 3.343419 5.481885 1.103829 2.731291 6.152678 4.747264 4.554302 3.708411 2.516241 3.232239 4.119748 5.352172 6.004323 6.288068 1.794131 0.000000 4.544429 3.864932 7.298673 5.071158 8.086925 4.886828 7.375667 2.634176 5.291871 2.156807 6.338808 2.709807 4.572901 6.232153 1.105463 2.860242 7.204963 4.198963 5.958704 2.900658 4.004457 4.128579 5.481412 5.829961 6.910460 6.951645 1.793667 1.800266 0.000000 4.924412 2.879714 6.056609 5.271372 7.676549 4.161968 6.896868 4.035487 5.566226 2.191552 5.811192 3.550711 5.073288 6.997161 2.800385 1.104213 6.518228 4.130499 4.958356 4.342844 4.048280 5.352305 5.819420 7.109859 7.628181 7.556469 3.769374 2.527641 3.261149 0.000000 5.485116 3.751365 7.261010 4.940544 8.710740 3.584406 8.225311 2.705431 6.492233 2.168852 7.043326 2.866948 6.020076 7.747185 2.768465 1.105900 7.660896 3.617907 6.345844 3.817860 5.132988 6.004299 6.901080 7.627915 8.492734 8.288769 3.815394 3.005190 2.634202 1.784371 0.000000 4.968875 2.912431 6.058312 4.098039 7.775618 2.493799 7.685340 3.319657 6.146209 2.212734 6.392796 2.837557 6.043702 7.474963 3.519771 1.102765 6.716396 2.827560 5.642926 3.852731 5.164323 6.284090 6.938746 7.552867 8.285690 7.822869 4.370750 3.773377 3.846150 1.798536 1.793253 0.000000 4.570693 5.670724 3.819294 7.952286 2.697011 9.129625 1.025430 9.307414 2.919910 7.179608 2.105529 7.972478 3.676678 2.901579 7.036959 8.128422 2.623914 8.297831 2.975729 7.523177 4.320483 4.493924 3.261707 3.963888 2.429054 2.984967 6.431860 6.800219 8.079051 7.801490 9.052888 8.489015 0.000000 4.951614 5.341543 3.640198 8.169731 3.583699 8.927962 1.023279 9.252689 3.368949 6.896557 2.114657 7.948544 3.714790 4.026018 6.818346 7.557568 2.956956 8.266200 2.315488 7.721178 3.953899 4.744490 3.208409 5.038459 3.691751 4.304921 6.457080 6.368953 7.890560 7.035195 8.508132 7.900235 1.704730 0.000000 5.670369 4.572127 7.965935 3.821405 9.127486 2.693964 9.309145 1.025466 7.177772 2.921008 7.975010 2.105661 7.029775 8.125139 3.675242 2.905072 8.301480 2.623615 7.528963 2.975805 6.417356 6.796527 8.069710 7.796545 9.049196 8.487271 4.313906 4.496870 3.259394 3.967792 2.434275 2.988029 9.966765 9.785694 0.000000 5.339809 4.951316 8.180809 3.643736 8.921809 3.580384 9.250168 1.023290 6.891949 3.369105 7.947704 2.114477 6.809108 7.551154 3.713407 4.028519 8.266563 2.956601 7.723778 2.315218 6.440297 6.362833 7.880675 7.027417 8.501374 7.894914 3.944203 4.745924 3.212046 5.041350 3.696937 4.306326 9.781093 9.879081 1.704649 0.000000 4.067394 4.287811 0.996670 5.568847 2.402910 6.512318 4.242938 8.059971 4.309397 6.190803 3.303411 6.598673 5.566822 4.981876 7.002026 6.823271 1.969734 6.072215 3.391341 6.486591 5.560771 6.397116 5.977420 5.833269 5.552477 4.483715 6.762833 7.107686 8.033309 6.793900 7.903160 6.582235 4.415239 4.409317 8.409860 8.601601 0.000000 4.272831 4.063527 5.567832 0.996671 6.496484 2.402918 8.047390 4.244798 6.176269 4.307662 6.586360 3.303679 6.983968 6.811192 5.567044 4.978056 6.061174 1.969718 6.475974 3.392164 6.736047 7.094578 8.014537 6.783364 7.890688 6.571848 5.562856 6.394681 5.981676 5.827589 5.551415 4.477769 8.396697 8.590860 4.416697 4.411969 5.514309 0.000000 0.5974853 0.2004395 0.1815454 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= 226 226 226 226 226 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 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= 12246 NPrTT= 59776 LenC2= 10818 LenP2D= 32892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.50D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1597.82362285573 -1597.41047177200 0.413151083727 -1598.11203150612 -0.701559734121 -1598.18079521586 -0.068763709737 -1598.31307305383 -0.132277837973 -1598.36282565460 -0.049752600772 -1598.36989369586 -0.007068041258 -1598.37025541071 -0.000361714848 -1598.37027898686 -0.000023576149 -1598.37028111002 -0.000002123160 -1598.37064816593 -0.000367055916 -1598.37064910249 -0.000000936557 -1598.37064867981 0.000000422679 -1598.37064923247 -0.000000552665 -1598.37064924696 -0.000000014482 -1598.37064924732 -0.000000000359 -1598.37064924740 -0.000000000085 -1598.37064924741 -0.000000000007 -1598.37064925 18 1.593936084414e+03 -7.548760935255e+03 2.467112372378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67977365e-03 -1.34537258e-01 -2.13623098e-03 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016575281 -0.003491831 -0.069156777 0.016796873 -0.005684266 0.068955886 0.001555602 0.021212609 0.029404216 -0.002141764 0.022239377 -0.028497206 -0.047835122 0.043343080 -0.030542435 0.046824467 0.043230421 0.032262178 0.006124336 -0.000766803 -0.000316589 -0.006112831 -0.000889176 0.000302652 -0.003886773 -0.009073807 0.014980289 0.004065237 -0.008493873 -0.015325784 -0.010845457 -0.011542329 0.009551614 0.011083088 -0.010887496 -0.010004420 -0.006998413 -0.015467336 0.002031737 -0.013129446 0.002636159 -0.008728062 0.007352523 -0.015246042 -0.002626655 0.013027664 0.002632292 0.008826972 0.025156799 -0.034150214 0.022520503 -0.024390085 -0.033817532 -0.023904613 -0.004763845 0.007982776 -0.014128513 0.004673125 0.007477649 0.014418856 0.002837167 0.002645886 0.003514974 0.002391437 0.000691825 -0.005305604 -0.003622239 -0.000008378 0.000621683 0.004617425 -0.001568070 -0.001133551 -0.002344140 -0.003479175 0.001829489 0.000660022 0.003379531 0.001111300 -0.002917254 0.002933466 -0.003357366 -0.002420149 0.000433779 0.005338536 0.003607502 0.000116485 -0.000619978 -0.004584195 -0.001742704 0.001062724 0.002458977 -0.003344229 -0.001978882 -0.000757017 0.003389206 -0.000995989 -0.004135684 0.002715201 -0.009237593 -0.003998245 -0.002431179 0.011498257 0.004085327 0.002439596 0.009359444 0.004073668 -0.001921231 -0.011597370 -0.003655500 -0.002779235 -0.001401792 0.003722202 -0.002714432 0.001267871 0.069156777 0.016623580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1598.44453845435 -1598.44456300972 -0.000024555371 -1598.44456235337 0.000000656345 -1598.44456324328 -0.000000889911 -1598.44456328999 -0.000000046704 -1598.44456330903 -0.000000019046 -1598.44456330933 -0.000000000293 -1598.44456330938 -0.000000000055 -1598.44456330938 -0.000000000001 -1598.44456331 9 1.592380436594e+03 -7.314663933022e+03 2.351169699760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74116 1.22716 0.98023 1.00648 1.08582 0.92740 1.79319 1.80600 1.79203 0.21234 0.21039 0.21297 0.62076 0.78755 0.59490 0.52887 0.81968 0.62895 0.74116 1.22716 0.98023 1.00649 1.08577 0.92727 1.79288 1.80667 1.79168 0.21238 0.21027 0.21304 0.61678 0.79643 0.59006 0.51949 0.83623 0.62305 1.13239 0.85933 0.95669 0.88794 1.22817 1.02312 1.18889 0.46431 0.23325 0.43125 1.13239 0.85933 0.95668 0.88802 1.22502 1.02101 1.19417 0.46082 0.23113 0.43660 1.13253 0.85916 0.97614 0.84834 1.04893 1.25737 1.07087 0.33020 0.40417 0.31506 1.13253 0.85916 0.97613 0.84837 1.05219 1.26053 1.06444 0.33270 0.40747 0.30927 1.15928 0.83119 0.82890 0.77930 0.91655 1.19546 0.97040 0.17906 0.55173 0.18314 1.15928 0.83119 0.82888 0.77945 0.91335 1.20269 0.96629 0.17583 0.56085 0.17724 1.17459 0.81391 0.72083 0.64400 0.77392 0.84921 0.86604 0.10034 0.08778 0.05530 1.17459 0.81391 0.72089 0.64400 0.77092 0.85202 0.86606 0.09998 0.08820 0.05477 1.17437 0.81406 0.73066 0.60076 0.82921 0.82912 0.93280 0.02882 0.06258 0.17254 1.17437 0.81406 0.73062 0.60091 0.82798 0.83130 0.93180 0.02976 0.06269 0.17214 1.17424 0.81426 0.72384 0.69780 0.93603 0.85182 0.92427 0.20526 0.11969 0.21441 1.17422 0.81428 0.72162 0.70646 0.90123 0.94652 0.86732 0.18433 0.24037 0.14963 1.17424 0.81426 0.72390 0.69747 0.93697 0.85226 0.92274 0.20658 0.12105 0.21192 1.17422 0.81428 0.72162 0.70639 0.90065 0.94631 0.86813 0.18396 0.23958 0.15037 1.17475 0.81382 0.81169 0.26594 0.74244 0.90455 0.75412 0.13417 0.11456 0.10897 1.17475 0.81382 0.81166 0.26600 0.74139 0.90358 0.75618 0.13300 0.11411 0.11048 0.51122 0.20386 0.51119 0.20365 0.50912 0.25959 0.50962 0.27847 0.50416 0.24322 0.50825 0.26226 0.50636 0.26149 0.50623 0.21984 0.50920 0.26015 0.50961 0.27828 0.50415 0.24326 0.50822 0.26227 0.50637 0.26147 0.50624 0.21980 0.49655 0.20859 0.49991 0.21265 0.49651 0.20863 0.49992 0.21270 0.47279 0.15306 0.47277 0.15304 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.024119 0.022961 -0.405344 -0.405170 -0.242771 -0.242782 -0.595007 -0.595044 -0.085905 -0.085342 -0.174925 -0.175633 -0.661610 -0.705980 -0.661404 -0.705517 0.174999 0.175031 0.284913 0.285159 0.231293 0.211912 0.252618 0.229490 0.232147 0.273930 0.230655 0.212106 0.252595 0.229507 0.232159 0.273962 0.294858 0.287442 0.294853 0.287379 0.374151 0.374193 0.00000 3.80723227e-03 -4.56215072e-01 -8.14706441e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0097 -1.1596 -0.0207 1.1598 -116.0191 -118.8473 -121.0905 0.2433 -13.2568 -0.1433 2.6332 -0.1950 -2.4382 0.2433 -13.2568 -0.1433 -5.2063 88.7258 -15.9693 -2.5411 -28.0336 -5.2851 -3.9978 -1.5470 -3.9022 -27.5388 -5313.1720 -1342.9008 -876.9178 -10.0949 -284.3398 -23.4721 -0.6160 -24.8706 -6.2866 -1315.1917 -983.9476 -393.8384 -10.3363 -54.7683 -9.9540 0 -1598.4445633 6.543E-9 1.463E-5 1.9577125,-0.1449903,-1.8127222,0.1808606,-9.8560921,-0.1065591 C01 [X(C10H20N2O4S2)] 0.0038072 -0.4562151 -0.0081471 @ -0.000006067 0.000005395 0.000010872 0.000004070 -0.000000366 0.000004730 0.000008722 -0.000014682 -0.000016424 0.000014592 -0.000013953 0.000024905 -0.000018602 0.000010063 -0.000039048 0.000012537 0.000002172 0.000045137 -0.000001973 -0.000006531 -0.000017950 -0.000006939 -0.000001290 0.000026060 0.000005748 0.000046936 0.000018575 -0.000030725 0.000040472 -0.000006020 0.000035977 0.000003726 -0.000017489 0.000016955 -0.000009430 0.000005072 -0.000007782 -0.000020698 0.000000879 -0.000023254 -0.000000190 -0.000015341 0.000006510 -0.000024106 0.000005875 0.000016574 -0.000002482 0.000004939 0.000021603 -0.000015533 0.000025358 -0.000033321 -0.000003169 -0.000060646 0.000014775 -0.000003075 0.000005041 -0.000013074 -0.000005826 -0.000009147 -0.000001736 -0.000003038 0.000003677 0.000002081 0.000009821 0.000000026 -0.000001087 -0.000000676 -0.000000670 0.000001907 0.000000324 -0.000000701 0.000005692 -0.000000199 0.000001607 0.000006467 0.000003667 -0.000001477 0.000006013 -0.000001063 -0.000001283 -0.000006325 0.000007986 0.000002026 -0.000002753 0.000000570 0.000000334 -0.000003503 0.000000552 -0.000000293 -0.000001362 -0.000000599 -0.000000076 -0.000003338 -0.000000403 0.000001266 -0.000014949 -0.000000439 -0.000012581 -0.000005531 0.000003142 0.000008715 0.000006700 0.000004498 0.000008672 0.000000930 -0.000000537 -0.000001491 -0.000004023 -0.000007693 -0.000005715 -0.000001509 -0.000003348 0.000002588 276.2479999999998 AuxInfo=1/0/N:13,14,15,16,11,12,17,18,9,10,7,8,3,5,4,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:7.3,8.3,14.1,16.1/rA:38SSOOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s2;s7s9;s8s10;s9;s9;s10;s10;s3s5s11;s4s6s12;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000258527 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H20N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2479999999998 0 1 AuxInfo=1/0/N:13,14,15,16,11,12,17,18,9,10,7,8,3,5,4,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:7.3,8.3,14.1,16.1/rA:38SSOOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s2;s7s9;s8s10;s9;s9;s10;s10;s3s5s11;s4s6s12;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18045.inp" -scrdir="/scratch/" chk=000258527-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 000258527 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000108 0.000028 0.037068 0.011072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.131059e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1772.6692109835 236 536 236 79 79 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 0 276.2479999999998 AuxInfo=1/0/N:13,14,15,16,11,12,17,18,9,10,7,8,3,5,4,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:7.3,8.3,14.1,16.1/rA:38SSOOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s2;s7s9;s8s10;s9;s9;s10;s10;s3s5s11;s4s6s12;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273971 0.000000 3.495485 3.602683 0.000000 3.587744 3.490063 5.462483 0.000000 3.686987 4.978821 2.321875 6.284630 0.000000 4.975814 3.692712 6.300224 2.321837 7.739489 0.000000 4.196825 4.957743 3.471664 7.572372 3.009237 8.534209 0.000000 4.957733 4.197285 7.585308 3.474161 8.531126 3.006980 8.698956 0.000000 1.945988 3.322591 3.525552 5.522523 3.220830 6.697377 2.502580 6.451495 0.000000 3.326353 1.946039 5.537423 3.523216 6.699619 3.223173 6.454139 2.503075 4.481731 0.000000 2.854814 3.577502 2.433170 6.116327 2.491145 7.083514 1.474534 7.388760 1.568379 5.179071 0.000000 3.576369 2.854776 6.128679 2.433492 7.080464 2.490949 7.387402 1.474646 5.175042 1.568403 6.025368 0.000000 2.888520 3.598820 4.672091 6.216948 4.666672 7.045045 3.041052 6.306302 1.533698 4.270461 2.533768 5.241283 0.000000 2.736447 4.665722 4.403483 6.165001 3.203050 7.708784 3.008532 7.295186 1.545893 5.665437 2.595606 6.075756 2.549853 0.000000 3.611755 2.890363 6.235585 4.671993 7.053229 4.667909 6.314432 3.039545 4.278471 1.533848 5.251659 2.533904 3.619280 5.341669 0.000000 4.667561 2.734976 6.177671 4.399748 7.710844 3.204224 7.299265 3.011142 5.665887 1.545925 6.080005 2.595897 5.335519 6.992363 2.549577 0.000000 3.069756 3.934457 1.397849 5.792011 1.254199 6.959510 2.475773 7.763523 2.580261 5.738007 1.539471 6.310805 3.905121 3.163970 6.133597 6.634756 0.000000 3.928569 3.070696 5.802644 1.397780 6.954438 1.254205 7.760746 2.475752 5.731615 2.580524 6.308613 1.539527 6.121547 6.629177 3.905791 3.162945 6.241113 0.000000 3.088213 3.032251 2.401911 6.021431 3.323889 6.627395 2.106635 7.049159 2.168007 4.677554 1.103546 5.720961 2.657130 3.516350 4.854773 5.351059 2.146305 5.992126 0.000000 3.030208 3.086889 6.031834 2.402805 6.621810 3.323754 7.044644 2.106731 4.671287 2.167534 5.718394 1.103590 4.842624 5.344639 2.658061 3.516331 5.992062 2.146550 5.613014 0.000000 3.040914 2.979728 4.615011 5.984526 5.134094 6.458362 3.503040 5.804385 2.187109 3.570676 2.815458 4.778834 1.104478 3.507641 2.994098 4.428340 4.164298 5.665321 2.482780 4.607944 0.000000 3.123868 4.053256 5.556999 6.237478 5.375521 7.158662 4.001991 5.980090 2.185620 4.281370 3.506475 5.075456 1.103825 2.728633 3.346254 5.480034 4.746909 6.144670 3.709180 4.545362 1.794165 0.000000 3.863372 4.528102 5.066013 7.279644 4.887453 8.076676 2.633266 7.365982 2.156948 5.280553 2.706171 6.327061 1.105449 2.864923 4.568831 6.221041 4.196613 7.191539 2.892504 5.946526 1.794487 1.800547 0.000000 2.882697 4.921551 5.276855 6.045325 4.160593 7.673044 4.032554 6.891273 2.191495 5.564239 3.550523 5.805875 2.799479 1.104180 5.077436 6.995751 4.132017 6.512103 4.343126 4.951176 3.765366 2.523813 3.265516 0.000000 3.752461 5.481492 4.941050 7.247978 3.584194 8.708375 2.700714 8.220701 2.168608 6.490481 2.865065 7.038350 2.769879 1.105968 6.024531 7.746138 3.617611 7.654822 3.815767 6.338772 3.817242 3.002350 2.640963 1.784471 0.000000 2.913754 4.971194 4.103808 6.047443 2.493038 7.775922 3.317948 7.682833 2.212954 6.148503 2.838438 6.390774 3.520107 1.102788 6.052026 7.477280 2.830102 6.713111 3.854113 5.638669 4.369136 3.771058 3.850528 1.798658 1.793138 0.000000 3.001847 3.050072 6.012088 4.615915 6.474659 5.136013 5.820201 3.495121 3.587309 2.188706 4.798011 2.813092 3.001437 4.441008 1.104465 3.509009 5.686248 4.165270 4.628817 2.480145 2.703969 2.522832 4.008741 4.056977 5.143643 5.179162 0.000000 4.061752 3.121700 6.251149 5.554046 7.163441 5.378343 5.984880 4.003808 4.285620 2.185789 5.082164 3.506879 3.343419 5.481886 1.103829 2.731290 6.152678 4.747264 4.554302 3.708411 2.516241 3.232239 4.119749 5.352173 6.004324 6.288068 1.794132 0.000000 4.544430 3.864933 7.298674 5.071159 8.086925 4.886828 7.375667 2.634175 5.291872 2.156807 6.338808 2.709808 4.572901 6.232154 1.105463 2.860242 7.204964 4.198963 5.958704 2.900658 4.004457 4.128580 5.481412 5.829961 6.910461 6.951645 1.793667 1.800266 0.000000 4.924413 2.879714 6.056609 5.271372 7.676549 4.161969 6.896867 4.035487 5.566226 2.191552 5.811191 3.550712 5.073288 6.997161 2.800385 1.104214 6.518228 4.130499 4.958356 4.342844 4.048280 5.352305 5.819420 7.109860 7.628181 7.556469 3.769374 2.527640 3.261149 0.000000 5.485116 3.751364 7.261010 4.940544 8.710739 3.584406 8.225310 2.705430 6.492233 2.168852 7.043325 2.866947 6.020075 7.747184 2.768465 1.105900 7.660896 3.617907 6.345843 3.817860 5.132988 6.004298 6.901080 7.627915 8.492734 8.288768 3.815394 3.005189 2.634202 1.784372 0.000000 4.968875 2.912430 6.058312 4.098039 7.775618 2.493799 7.685339 3.319656 6.146209 2.212734 6.392795 2.837556 6.043702 7.474964 3.519770 1.102766 6.716396 2.827560 5.642927 3.852731 5.164324 6.284090 6.938747 7.552867 8.285691 7.822869 4.370750 3.773377 3.846150 1.798537 1.793253 0.000000 4.570693 5.670724 3.819294 7.952286 2.697011 9.129625 1.025431 9.307413 2.919910 7.179608 2.105529 7.972478 3.676678 2.901578 7.036959 8.128422 2.623914 8.297831 2.975728 7.523177 4.320483 4.493923 3.261707 3.963888 2.429053 2.984967 6.431859 6.800219 8.079051 7.801490 9.052887 8.489015 0.000000 4.951614 5.341543 3.640198 8.169731 3.583698 8.927962 1.023280 9.252689 3.368949 6.896557 2.114657 7.948544 3.714790 4.026018 6.818346 7.557568 2.956955 8.266200 2.315487 7.721178 3.953899 4.744490 3.208409 5.038459 3.691751 4.304921 6.457080 6.368953 7.890560 7.035194 8.508131 7.900235 1.704731 0.000000 5.670369 4.572127 7.965935 3.821405 9.127486 2.693964 9.309144 1.025466 7.177771 2.921007 7.975009 2.105661 7.029774 8.125139 3.675241 2.905072 8.301480 2.623615 7.528963 2.975805 6.417356 6.796527 8.069710 7.796545 9.049196 8.487271 4.313905 4.496870 3.259394 3.967792 2.434274 2.988028 9.966765 9.785694 0.000000 5.339809 4.951316 8.180809 3.643735 8.921809 3.580384 9.250167 1.023290 6.891949 3.369105 7.947704 2.114477 6.809107 7.551154 3.713407 4.028519 8.266563 2.956601 7.723779 2.315218 6.440297 6.362833 7.880675 7.027417 8.501374 7.894914 3.944202 4.745924 3.212046 5.041350 3.696936 4.306326 9.781092 9.879081 1.704649 0.000000 4.067394 4.287811 0.996670 5.568847 2.402910 6.512318 4.242938 8.059971 4.309397 6.190803 3.303411 6.598673 5.566823 4.981876 7.002027 6.823271 1.969734 6.072215 3.391341 6.486592 5.560771 6.397116 5.977420 5.833269 5.552477 4.483716 6.762833 7.107687 8.033310 6.793901 7.903159 6.582235 4.415239 4.409317 8.409860 8.601601 0.000000 4.272831 4.063527 5.567832 0.996671 6.496485 2.402918 8.047390 4.244798 6.176269 4.307662 6.586361 3.303679 6.983968 6.811192 5.567045 4.978056 6.061174 1.969718 6.475974 3.392164 6.736048 7.094578 8.014538 6.783365 7.890689 6.571848 5.562855 6.394681 5.981676 5.827589 5.551414 4.477769 8.396697 8.590860 4.416696 4.411968 5.514309 0.000000 C10H20N2O4S2 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 0 276.2479999999998 AuxInfo=1/0/N:13,14,15,16,11,12,17,18,9,10,7,8,3,5,4,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:7.3,8.3,14.1,16.1/rA:38SSOOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s2;s7s9;s8s10;s9;s9;s10;s10;s3s5s11;s4s6s12;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5974853 0.2004395 0.1815454 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= 12246 NPrTT= 59776 LenC2= 10818 LenP2D= 32892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.50D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1597.89905828514 -1597.39948662630 0.499571658841 -1598.18478423016 -0.785297603860 -1598.25456494614 -0.069780715975 -1598.37681761940 -0.122252673260 -1598.43507886107 -0.058261241673 -1598.44415384889 -0.009074987824 -1598.44460388484 -0.000450035951 -1598.44463035871 -0.000026473861 -1598.44463307250 -0.000002713796 -1598.44457704087 0.000056031633 -1598.44457668851 0.000000352357 -1598.44457727470 -0.000000586190 -1598.44457750298 -0.000000228274 -1598.44457752402 -0.000000021044 -1598.44457752416 -0.000000000142 -1598.44457752421 -0.000000000050 -1598.44457752421 0.000000000003 -1598.44457752 18 1.592380356600e+03 -7.314663695299e+03 2.351169550192e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729665. 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= 27966 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= 1.24D-14 1.00D-09 XBig12= 3.14D+02 6.18D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.14D+02 2.51D+00. 114 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.94D-01 8.15D-02. 114 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.20D-04 9.29D-04. 67 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.38D-08 7.57D-06. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.33D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 5.36D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 531 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.674 -0.034 163.933 20.074 0.007 150.424 369.489 -0.107 276.218 74.209 -0.181 328.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2986.300S 2018-02-22T02:39:25.000+01:00 -88.09399 -88.09399 -18.81010 -18.81006 -18.76554 -18.76548 -13.99295 -13.99292 -10.03519 -10.03514 -9.95461 -9.95455 -9.95280 -9.95264 -9.89022 -9.89010 -9.88356 -9.88337 -7.69286 -7.69284 -5.71756 -5.71753 -5.71145 -5.71143 -5.70150 -5.70149 -1.01528 -1.01522 -0.93493 -0.93487 -0.82703 -0.82657 -0.75178 -0.73898 -0.66324 -0.65150 -0.65144 -0.62554 -0.62255 -0.58937 -0.56044 -0.55808 -0.49219 -0.48025 -0.47697 -0.47493 -0.44483 -0.43663 -0.42405 -0.42306 -0.41366 -0.41224 -0.39238 -0.39026 -0.39021 -0.37411 -0.37260 -0.37158 -0.35404 -0.34968 -0.34596 -0.33861 -0.32941 -0.32842 -0.31253 -0.30997 -0.30959 -0.30718 -0.29298 -0.28703 -0.27413 -0.27273 -0.26480 -0.23880 -0.23646 -0.21641 -0.19941 -0.19644 -0.19194 -0.08907 -0.05361 -0.05255 -0.00631 0.00493 0.04000 0.04279 0.05833 0.05989 0.09092 0.10443 0.10824 0.11276 0.11807 0.12053 0.12381 0.13174 0.13243 0.13787 0.15000 0.15053 0.16191 0.16541 0.17449 0.17552 0.17670 0.18031 0.19095 0.19160 0.19531 0.19867 0.19878 0.21319 0.22339 0.23782 0.24499 0.25303 0.26354 0.27235 0.27310 0.28396 0.29553 0.29839 0.31548 0.31933 0.32123 0.32535 0.33318 0.33411 0.35418 0.35892 0.35925 0.39783 0.40147 0.40385 0.40763 0.45197 0.46217 0.46334 0.46442 0.47552 0.47650 0.48322 0.48645 0.48694 0.48815 0.49937 0.51143 0.53368 0.53558 0.55404 0.55887 0.56172 0.58718 0.60444 0.60688 0.62077 0.62751 0.63040 0.64432 0.66670 0.68840 0.71561 0.71977 0.75585 0.75702 0.77159 0.77818 0.78374 0.79257 0.82015 0.83875 0.84523 0.86480 0.87174 0.89817 0.91342 0.91439 0.93721 0.94463 0.96344 0.96703 0.98540 0.99514 1.01527 1.01567 1.04107 1.04529 1.05392 1.08217 1.08606 1.09385 1.10106 1.11020 1.14248 1.14757 1.18127 1.19291 1.20224 1.22986 1.25053 1.30382 1.30475 1.31794 1.36599 1.40801 1.45225 1.61414 1.61644 1.72727 1.73767 5.13980 5.18233 5.18729 5.22015 5.29686 5.30621 7.42053 7.44175 22.39540 22.40058 22.52091 22.52409 22.61918 22.62895 22.64513 22.65279 22.65486 22.66363 31.46313 31.47755 41.45624 41.45759 41.54652 41.54991 191.65588 191.66851 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.024117 0.022953 -0.405342 -0.405169 -0.242765 -0.242778 -0.595004 -0.595028 -0.085810 -0.085424 -0.175034 -0.175631 -0.661633 -0.705976 -0.661398 -0.705468 0.175023 0.175042 0.284933 0.285146 0.231300 0.211914 0.252621 0.229482 0.232141 0.273924 0.230659 0.212112 0.252590 0.229505 0.232153 0.273963 0.294862 0.287445 0.294850 0.287379 0.374154 0.374192 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 S S O O O O N N C C C C C C C C C C 0.024117 0.022953 -0.031189 -0.030977 -0.242765 -0.242778 -0.012697 -0.012799 -0.085810 -0.085424 0.109899 0.109515 0.034201 0.029571 0.033964 0.030152 0.175023 0.175042 0.00000 -1.08972332e-03 -4.56253305e-01 4.46421469e-04 2.26673624e+02 -3.37567459e-02 1.63933260e+02 2.00736071e+01 6.89179534e-03 1.50423905e+02 -14.6170 -0.0027 -0.0026 -0.0022 6.3048 9.0388 30.4999 37.4793 40.5166 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 30.4814 37.1724 40.4848 57.0524 62.0420 67.7861 86.4293 99.5791 124.2192 141.9497 163.6129 209.0544 209.7874 228.2982 231.3268 234.5439 251.3099 256.6440 257.5579 259.1113 283.5987 286.6647 289.0519 301.4742 312.1506 328.5085 334.0639 352.4787 358.8861 377.8586 383.9315 447.5469 447.9309 454.9211 581.2308 584.9355 596.0106 605.9491 641.3293 641.8720 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