Gaussian 09 GINC-KIMIK2034 CBGUSER 000170141 EM64L-G09RevD.01 6-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 288.2999999999998 0 1 AuxInfo=1/0/N:19,20,9,11,10,12,15,17,16,18,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s5;s6;s5;s6;s3;s4;s9s13;s10s14;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9823.inp" -scrdir="/scratch/" chk=000170141.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 000170141 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 32 32 16 16 12 12 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 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 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 (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 2 3 3 4 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 7 29 8 30 13 19 14 20 7 9 11 8 10 12 8 15 21 16 22 17 23 18 24 15 17 16 18 25 26 27 28 31 32 33 34 35 36 1.755 1.3382 1.7448 1.3393 1.3609 1.427 1.3608 1.4269 1.4545 1.3947 1.3949 1.4767 1.3838 1.3839 1.3648 1.3948 1.0875 1.3948 1.0868 1.3948 1.0876 1.3949 1.0868 1.395 1.3949 1.395 1.395 1.0866 1.0866 1.0847 1.0847 1.0953 1.0952 1.095 1.0949 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 14 7 7 9 8 8 10 1 1 5 2 2 6 5 5 15 6 6 16 5 5 17 6 6 18 3 3 15 4 4 16 9 9 13 10 10 14 11 11 13 12 12 14 3 3 3 31 31 32 4 4 4 34 34 35 1 2 3 4 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 29 30 19 20 9 11 11 10 12 12 5 8 8 6 7 7 15 21 21 16 22 22 17 23 23 18 24 24 15 17 17 16 18 18 13 25 25 14 26 26 13 27 27 14 28 28 31 32 33 32 33 33 34 35 36 35 36 36 101.2454 100.2742 117.0764 117.0803 120.0369 119.963 120.0001 119.2407 119.1566 121.6026 114.3095 122.725 122.9655 112.6545 125.7768 121.5687 120.004 120.9472 119.0487 119.1981 121.5331 119.2687 120.0039 120.8784 119.1177 119.2036 121.4747 119.3217 119.9736 120.0294 119.997 119.9813 120.0284 119.9903 119.9991 119.6787 120.3222 120.0116 119.6664 120.322 119.996 116.1733 123.8307 119.9937 116.172 123.8343 111.551 111.5515 107.1658 112.272 106.969 106.9776 107.1681 111.5501 111.5533 106.9705 106.976 112.2691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 19 19 13 13 13 20 20 14 14 14 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 5 5 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 7 8 8 13 13 19 19 19 14 14 20 20 20 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 5 8 6 7 15 17 31 32 33 16 18 34 35 36 1 8 1 8 15 21 15 21 17 23 17 23 2 7 2 7 16 22 16 22 18 24 18 24 2 6 2 6 13 25 13 25 14 26 14 26 13 27 13 27 14 28 14 28 9 25 9 25 11 27 11 27 10 26 10 26 12 28 12 28 -166.8588 13.1529 -179.9665 0.0221 179.9977 0.0136 63.2198 -63.2289 179.9902 179.9997 0.0098 179.9952 63.2222 -63.2233 -89.9883 89.9999 90.0027 -90.0091 179.9962 -0.0781 0.0051 179.9309 -179.9865 0.078 0.0046 -179.9309 -90.0053 90.0057 89.9696 -90.0194 179.9934 -0.0817 0.0191 179.944 -179.9829 0.0828 -0.0086 -179.9429 179.9952 -0.0172 0.0079 179.9955 -0.0104 179.9795 -179.9375 0.0523 -0.0234 179.9801 -179.95 0.0535 -0.009 -179.9801 179.9276 -0.0435 0.0025 -179.9822 179.9382 -0.0465 -179.9781 0.0321 0.0059 -179.9838 179.9878 -0.0434 0.0038 179.9725 -179.9724 0.0241 0.0176 -179.9859 179.9829 -0.0337 -0.0071 179.9764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 216 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 36 36 36 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= 64012 LenC2= 10486 LenP2D= 32633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.18D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00747 0.01062 0.01111 0.01311 0.01337 0.01810 0.01925 0.01968 0.02042 0.02090 0.02147 0.02147 0.02153 0.02156 0.02157 0.02159 0.02161 0.02167 0.02170 0.02177 0.02187 0.02195 0.02200 0.02213 0.02279 0.02322 0.02423 0.03425 0.09942 0.10047 0.10695 0.10707 0.11609 0.14486 0.15531 0.15636 0.15942 0.15994 0.15997 0.16000 0.16001 0.16002 0.16004 0.16010 0.16029 0.16036 0.16157 0.16680 0.16901 0.21592 0.21983 0.22338 0.22537 0.22924 0.23465 0.23924 0.24434 0.24658 0.24943 0.25000 0.25053 0.25700 0.26529 0.27284 0.28843 0.29400 0.31122 0.33716 0.34144 0.34201 0.34212 0.34222 0.34248 0.34450 0.35059 0.35098 0.35163 0.35190 0.35210 0.35263 0.35461 0.35508 0.36587 0.40978 0.41479 0.42227 0.42413 0.42948 0.43536 0.45001 0.45409 0.46049 0.46482 0.46533 0.46757 0.47807 0.49564 0.49825 0.52948 0.54662 0.58426 RFO step: Lambda=-3.40084938D-07. 1 2 3 0.00219226 0.00000188 0.00000000 0.00000115 0.00000027 0.00000027 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 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 3.51625 2.61928 3.51494 2.61937 2.64805 2.76947 2.64810 2.76948 2.81215 2.69859 2.68186 2.81266 2.69846 2.68148 2.59681 2.65186 2.06876 2.65184 2.06876 2.66764 2.06968 2.66780 2.06970 2.68217 2.67786 2.68228 2.67783 2.06779 2.06779 2.06741 2.06745 2.09258 2.09241 2.07813 2.07814 2.09253 2.09243 1.69596 1.69612 2.05183 2.05194 2.10287 2.12222 2.05733 2.10221 2.12253 2.05767 1.94521 2.12885 2.20899 1.94450 2.13043 2.20813 2.11487 2.08159 2.08664 2.11483 2.08098 2.08731 2.12228 2.07669 2.08421 2.12205 2.07694 2.08419 2.01313 2.17747 2.09257 2.01307 2.17748 2.09261 2.09434 2.11801 2.07078 2.09421 2.11825 2.07067 2.08481 2.08291 2.11547 2.08487 2.08246 2.11586 1.94207 1.94220 1.83453 1.91339 1.91522 1.91501 1.83459 1.94215 1.94210 1.91519 1.91499 1.91339 -2.84013 0.28512 -2.84018 0.28506 3.13370 -0.00080 1.06834 -1.07111 3.14030 3.13241 -0.00190 3.14003 1.06802 -1.07142 -2.27719 0.88168 0.82153 -2.30280 3.11577 -0.01204 0.01550 -3.11231 -3.11943 0.02339 -0.01964 3.12318 -2.27163 0.88721 0.82666 -2.29768 3.11442 -0.01477 0.01454 -3.11464 -3.11797 0.02413 -0.01861 3.12349 -2.93886 0.18379 0.18379 -2.97675 -0.00170 -3.13168 3.12608 -0.00391 -0.00177 -3.13197 3.12737 -0.00283 0.00986 -3.13454 -3.13296 0.00582 0.00979 -3.13502 -3.13232 0.00607 3.13976 -0.01313 -0.00856 3.12174 3.13875 0.00003 0.00456 -3.13417 3.14099 -0.01168 -0.00750 3.12302 3.13757 -0.00075 0.00357 -3.13475 -0.00003 0.00004 0.00012 0.00001 0.00006 0.00002 0.00003 0.00001 0.00003 0.00005 0.00000 -0.00006 0.00007 0.00007 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00006 -0.00006 0.00009 0.00002 -0.00011 0.00018 -0.00019 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00015 0.00007 0.00011 0.00006 0.00004 0.00002 0.00004 0.00003 0.00000 0.00006 0.00001 0.00001 0.00006 0.00003 -0.00009 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00001 0.00004 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00014 0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00011 -0.00021 0.00010 0.00000 0.00006 -0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00006 0.00007 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00007 0.00000 0.00002 0.00000 0.00002 0.00003 0.00000 -0.00006 0.00002 0.00002 0.00003 -0.00001 -0.00082 -0.00084 -0.00072 -0.00079 0.00000 -0.00007 -0.00004 0.00001 -0.00004 0.00011 -0.00004 -0.00006 -0.00005 -0.00002 0.00085 0.00088 0.00087 0.00090 0.00002 0.00007 0.00000 0.00004 -0.00008 0.00001 -0.00005 0.00003 0.00086 0.00093 0.00091 0.00098 0.00002 -0.00007 -0.00003 -0.00012 -0.00006 0.00017 -0.00002 0.00021 -0.00018 -0.00025 -0.00021 -0.00028 0.00007 0.00001 0.00002 -0.00003 0.00005 -0.00003 0.00014 0.00006 0.00003 0.00004 -0.00005 -0.00005 0.00004 0.00012 -0.00019 -0.00012 -0.00016 -0.00010 -0.00009 -0.00003 0.00012 0.00011 0.00004 0.00004 -0.00017 -0.00009 -0.00003 0.00005 0.00014 0.00006 -0.00002 -0.00010 -0.00030 0.00011 0.00050 -0.00002 0.00007 0.00007 0.00002 0.00005 0.00014 0.00003 -0.00006 -0.00032 0.00010 0.00013 0.00002 0.00003 0.00001 0.00007 0.00001 0.00004 0.00002 -0.00012 0.00001 0.00009 0.00002 0.00001 0.00011 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00024 -0.00023 0.00003 0.00005 -0.00015 0.00017 -0.00001 -0.00001 0.00022 -0.00019 -0.00003 0.00044 -0.00040 0.00071 -0.00087 0.00018 0.00006 -0.00002 -0.00003 0.00014 0.00015 -0.00029 -0.00001 0.00004 -0.00003 0.00006 -0.00013 0.00007 -0.00009 0.00011 -0.00002 0.00002 0.00008 -0.00010 -0.00005 -0.00003 0.00009 -0.00002 -0.00012 0.00014 0.00004 -0.00002 -0.00002 0.00011 0.00006 -0.00017 -0.00001 0.00002 -0.00005 -0.00009 0.00005 0.00009 -0.00008 0.00003 0.00000 0.00002 0.00012 -0.00009 -0.00034 0.00037 -0.00087 0.00031 0.00037 0.00031 -0.00040 -0.00029 -0.00037 -0.00045 -0.00044 0.00041 0.00042 0.00050 0.00249 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-0.00001 0.00001 0.00007 -0.00014 0.00007 -0.00010 0.00013 -0.00002 0.00000 0.00009 -0.00009 -0.00005 0.00002 0.00003 -0.00002 -0.00007 0.00009 0.00004 0.00000 -0.00004 0.00010 0.00008 -0.00018 -0.00007 0.00002 -0.00003 -0.00009 0.00007 0.00012 -0.00008 -0.00002 0.00002 0.00004 0.00015 -0.00009 -0.00116 -0.00047 -0.00159 -0.00048 0.00037 0.00023 -0.00044 -0.00028 -0.00041 -0.00034 -0.00048 0.00035 0.00036 0.00049 0.00334 0.00262 0.00383 0.00310 0.00019 -0.00003 -0.00028 -0.00050 -0.00030 -0.00035 0.00017 0.00012 0.00050 -0.00067 0.00099 -0.00017 0.00053 0.00094 0.00005 0.00046 -0.00059 -0.00034 -0.00010 0.00014 -0.00197 -0.00067 -0.00117 0.00013 0.00021 0.00001 0.00043 0.00023 0.00012 0.00007 -0.00030 -0.00034 0.00001 0.00007 0.00006 0.00012 -0.00001 0.00015 -0.00025 -0.00010 -0.00015 0.00004 -0.00002 0.00017 0.00006 0.00000 -0.00009 -0.00015 -0.00036 -0.00032 -0.00023 -0.00019 0.00032 0.00016 0.00018 0.00002 3.51609 2.61946 3.51554 2.61942 2.64816 2.76955 2.64816 2.76956 2.81229 2.69869 2.68181 2.81235 2.69862 2.68164 2.59674 2.65191 2.06878 2.65192 2.06878 2.66769 2.06971 2.66773 2.06972 2.68229 2.67790 2.68233 2.67794 2.06777 2.06778 2.06740 2.06746 2.09260 2.09244 2.07809 2.07809 2.09255 2.09247 1.69606 1.69590 2.05186 2.05195 2.10275 2.12236 2.05732 2.10222 2.12274 2.05747 1.94530 2.12908 2.20869 1.94521 2.12962 2.20824 2.11492 2.08152 2.08666 2.11496 2.08106 2.08709 2.12229 2.07669 2.08421 2.12212 2.07680 2.08426 2.01303 2.17759 2.09254 2.01308 2.17757 2.09252 2.09429 2.11803 2.07081 2.09419 2.11818 2.07076 2.08485 2.08291 2.11543 2.08497 2.08253 2.11568 1.94199 1.94222 1.83450 1.91329 1.91529 1.91513 1.83451 1.94213 1.94212 1.91523 1.91514 1.91329 -2.84128 0.28464 -2.84177 0.28458 3.13407 -0.00057 1.06791 -1.07138 3.13989 3.13207 -0.00238 3.14037 1.06839 -1.07093 -2.27384 0.88429 0.82536 -2.29969 3.11597 -0.01207 0.01522 -3.11281 -3.11973 0.02304 -0.01946 3.12330 -2.27113 0.88654 0.82766 -2.29786 3.11495 -0.01382 0.01459 -3.11418 -3.11855 0.02379 -0.01871 3.12363 -2.94083 0.18312 0.18261 -2.97663 -0.00149 -3.13166 3.12650 -0.00367 -0.00165 -3.13190 3.12708 -0.00317 0.00987 -3.13448 -3.13290 0.00594 0.00978 -3.13487 -3.13257 0.00597 3.13961 -0.01310 -0.00858 3.12190 3.13881 0.00002 0.00447 -3.13432 3.14063 -0.01200 -0.00773 3.12283 3.13789 -0.00058 0.00375 -3.13473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000031 0.009532 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.521511e-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 2 3 3 4 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 7 29 8 30 13 19 14 20 7 9 11 8 10 12 8 15 21 16 22 17 23 18 24 15 17 16 18 25 26 27 28 31 32 33 34 35 36 1.8607 1.3861 1.86 1.3861 1.4013 1.4655 1.4013 1.4655 1.4881 1.428 1.4192 1.4884 1.428 1.419 1.3742 1.4033 1.0947 1.4033 1.0947 1.4117 1.0952 1.4117 1.0952 1.4193 1.4171 1.4194 1.417 1.0942 1.0942 1.094 1.094 1.1073 1.1073 1.0997 1.0997 1.1073 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 7 8 13 14 7 7 9 8 8 10 1 1 5 2 2 6 5 5 15 6 6 16 5 5 17 6 6 18 3 3 15 4 4 16 9 9 13 10 10 14 11 11 13 12 12 14 3 3 3 31 31 32 4 4 4 34 34 35 1 2 3 4 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 29 30 19 20 9 11 11 10 12 12 5 8 8 6 7 7 15 21 21 16 22 22 17 23 23 18 24 24 15 17 17 16 18 18 13 25 25 14 26 26 13 27 27 14 28 28 31 32 33 32 33 33 34 35 36 35 36 36 97.1712 97.1804 117.5613 117.5673 120.4855 121.5941 117.8766 120.4477 121.6121 117.8956 111.4526 121.9739 126.5661 111.4115 122.0647 126.5163 121.1732 119.2666 119.5555 121.1706 119.2313 119.5943 121.5979 118.9858 119.4162 121.5846 118.9999 119.4155 115.3437 124.7596 119.8954 115.3407 124.7604 119.8976 119.9969 121.353 118.6469 119.9893 121.3669 118.6407 119.4505 119.3419 121.2074 119.454 119.316 121.2297 111.2722 111.2798 105.1107 109.6289 109.7341 109.722 105.1145 111.2771 111.2743 109.7321 109.7208 109.6289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 30 30 19 19 13 13 13 20 20 14 14 14 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 5 5 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 7 7 8 8 13 13 19 19 19 14 14 20 20 20 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 5 8 6 7 15 17 31 32 33 16 18 34 35 36 1 8 1 8 15 21 15 21 17 23 17 23 2 7 2 7 16 22 16 22 18 24 18 24 2 6 2 6 13 25 13 25 14 26 14 26 13 27 13 27 14 28 14 28 9 25 9 25 11 27 11 27 10 26 10 26 12 28 12 -162.7272 16.3359 -162.7302 16.3326 179.5477 -0.0458 61.2116 -61.3699 179.9261 179.4738 -0.109 179.9102 61.1932 -61.3878 -130.4731 50.5163 47.0701 -131.9405 178.5206 -0.6898 0.888 -178.3224 -178.73 1.34 -1.1251 178.9449 -130.155 50.8332 47.3643 -131.6475 178.4429 -0.8461 0.8333 -178.4558 -178.6464 1.3827 -1.0661 178.963 -168.3842 10.5302 10.5302 -170.5555 -0.0972 -179.4319 179.1109 -0.2238 -0.1012 -179.4488 179.1853 -0.1623 0.565 -179.5961 -179.5054 0.3335 0.5607 -179.6233 -179.4685 0.3475 179.8949 -0.7525 -0.4903 178.8623 179.8374 0.0015 0.2611 -179.5747 179.9657 -0.669 -0.4297 178.9356 179.7697 -0.0427 0.2046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2999999999998 AuxInfo=1/0/N:19,20,9,11,10,12,15,17,16,18,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s5;s6;s5;s6;s3;s4;s9s13;s10s14;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.413302 0.000000 6.526353 6.351970 0.000000 6.199431 6.479936 11.993797 0.000000 2.701352 3.182370 4.150585 7.865646 0.000000 3.094371 2.685114 7.902328 4.128335 3.837178 0.000000 1.754992 2.773401 5.605103 6.425883 1.454517 2.480629 0.000000 2.744555 1.744841 6.450375 5.604998 2.477661 1.476663 1.364837 0.000000 3.504475 3.775931 3.658178 8.643597 1.394701 4.668872 2.468135 3.339432 0.000000 3.663695 3.468410 8.654783 3.658229 4.644059 1.383773 3.321275 2.468126 5.164273 0.000000 3.503807 3.775433 3.658536 8.641586 1.394930 4.667799 2.467413 3.338644 2.415892 5.700143 0.000000 3.663604 3.467073 8.652642 3.658638 4.642800 1.383931 3.320323 2.467200 5.699968 2.416021 5.161189 0.000000 5.217764 5.161544 1.360858 10.638349 2.789728 6.557660 4.244245 5.116764 2.416024 7.322675 2.415928 7.320546 0.000000 5.015345 5.173031 10.642006 1.360771 6.523973 2.767564 5.093447 4.244227 7.314727 2.416157 7.312746 2.416113 9.288603 0.000000 4.716488 4.744872 2.386361 10.018176 2.415850 5.994763 3.747056 4.601356 1.394826 6.534201 2.789665 6.964674 1.394971 8.681147 0.000000 4.608770 4.674594 10.023842 2.386407 5.963614 2.396514 4.579523 3.746907 6.528150 1.394770 6.959106 2.789670 8.683242 1.395004 7.907754 0.000000 4.715934 4.744610 2.386994 10.016454 2.416026 5.993968 3.746600 4.600847 2.789765 6.965532 1.394803 6.531072 1.394927 8.679498 2.416086 8.267154 0.000000 4.609018 4.673737 10.022218 2.386999 5.962887 2.396865 4.579108 3.746530 6.959898 2.789948 6.525213 1.394941 8.681679 1.395034 8.267254 2.416126 7.904784 0.000000 7.269961 7.057818 1.426972 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74099 1.22743 0.97667 1.00834 1.07221 0.87517 1.79401 1.80977 1.79508 0.21071 0.20956 0.21150 0.65930 0.84132 0.65792 0.42046 0.96147 0.49607 0.74100 1.22742 0.97682 1.00805 1.07423 0.87481 1.79346 1.81053 1.79479 0.21072 0.20946 0.21148 0.65330 0.85067 0.65490 0.41174 0.97972 0.47697 1.13221 0.85947 0.93950 0.88047 1.04098 1.12763 1.30526 0.20662 0.27799 0.46507 1.13221 0.85947 0.93945 0.88049 1.04241 1.12604 1.30563 0.20818 0.27572 0.46533 1.17425 0.81385 0.74852 0.40892 0.90843 0.92835 0.81172 -0.15885 -0.17681 0.23063 1.17425 0.81384 0.74827 0.40211 0.90310 0.93339 0.81254 -0.14610 -0.17048 0.23325 1.17426 0.81388 0.72976 0.60385 0.91853 0.86046 0.85319 0.11949 0.30972 -0.08168 1.17428 0.81387 0.73108 0.59938 0.91496 0.85425 0.85571 0.16211 0.30566 -0.09145 1.17438 0.81396 0.75407 0.53020 0.92447 0.94347 0.75696 0.03586 0.16435 0.22888 1.17436 0.81397 0.75419 0.52371 0.92444 0.94669 0.75973 0.03419 0.16515 0.21656 1.17437 0.81391 0.75224 0.55029 0.92660 0.94177 0.75537 0.06383 0.16803 0.22178 1.17435 0.81391 0.75085 0.54743 0.92695 0.94469 0.76105 0.05571 0.17018 0.22323 1.17439 0.81399 0.77900 0.26787 0.77782 0.97622 0.81486 -0.02514 -0.10489 0.18834 1.17439 0.81399 0.77880 0.26640 0.77835 0.97580 0.81560 -0.02367 -0.10505 0.18847 1.17430 0.81409 0.74861 0.52525 0.92856 0.92920 0.79372 0.06321 0.13097 0.24147 1.17430 0.81408 0.74877 0.52756 0.92841 0.92906 0.79313 0.06534 0.13013 0.24101 1.17426 0.81407 0.74693 0.51417 0.93135 0.92848 0.80636 0.05092 0.11922 0.28460 1.17426 0.81406 0.74684 0.51450 0.93063 0.92891 0.80597 0.05111 0.12290 0.28241 1.17427 0.81430 0.74882 0.67969 0.92416 0.77192 0.97214 0.20853 0.09069 0.18186 1.17427 0.81430 0.74882 0.67962 0.92453 0.77019 0.97344 0.20827 0.08958 0.18306 0.51762 0.22289 0.51739 0.22136 0.51856 0.22803 0.51868 0.22175 0.51512 0.23052 0.51517 0.23045 0.51989 0.22808 0.51997 0.22733 0.50837 0.37209 0.50883 0.36975 0.51664 0.26000 0.51648 0.25802 0.51625 0.23152 0.51629 0.23136 0.51663 0.26029 0.51648 0.25830 0.0516 -3.4595 -0.2064 3.4661 -101.6874 -119.8853 -141.9993 0.6085 -7.0354 -0.0899 19.5033 1.3053 -20.8087 0.6085 -7.0354 -0.0899 3.6013 11.3354 0.4775 0.4320 -152.0149 -1.8377 1.7853 -1.6085 1.2801 6.6031 -9344.3355 -717.9955 -1035.1813 -5.3755 -77.2610 -1.8057 10.9839 -13.8436 2.6867 -1725.6426 -2045.1783 -322.6086 3.6796 10.4976 4.5949 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 0 288.2999999999998 AuxInfo=1/0/N:19,20,9,11,10,12,15,17,16,18,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s5;s6;s5;s6;s3;s4;s9s13;s10s14;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.588264 0.000000 6.655441 6.540350 0.000000 6.537572 6.652796 12.285253 0.000000 2.775283 3.280128 4.250096 8.100665 0.000000 3.277304 2.774226 8.101017 4.249890 3.947144 0.000000 1.860718 2.839344 5.737202 6.642782 1.488126 2.556913 0.000000 2.838767 1.860024 6.642883 5.737205 2.557228 1.488396 1.374173 0.000000 3.956058 3.365067 3.682606 8.697368 1.428033 4.581060 2.531798 3.192775 0.000000 3.365534 3.952407 8.697255 3.682579 4.580680 1.427964 3.193279 2.531497 5.116850 0.000000 3.176373 4.389324 3.759664 9.110459 1.419182 5.036674 2.538003 3.710409 2.438963 5.705277 0.000000 4.382849 3.177931 9.110673 3.759792 5.036243 1.418976 3.708846 2.538284 5.705674 2.438972 6.001913 0.000000 5.300278 5.341049 1.401288 10.915018 2.852109 6.732821 4.339934 5.282147 2.444459 7.341002 2.442933 7.758045 0.000000 5.337543 5.298182 10.915028 1.401317 6.732375 2.851871 5.281762 4.339934 7.341192 2.444405 7.757692 2.443035 9.544206 0.000000 5.073021 4.482270 2.383451 10.099800 2.466406 5.971421 3.824807 4.553985 1.403305 6.512037 2.818565 7.051346 1.419342 8.743160 0.000000 4.481618 5.069487 10.099656 2.383483 5.970961 2.466304 4.554279 3.824643 6.512095 1.403294 7.050757 2.818739 8.742916 1.419400 7.906146 0.000000 4.498333 5.304700 2.497183 10.468569 2.471078 6.338303 3.838528 4.941156 2.827268 6.995962 1.411656 7.302192 1.417062 9.106483 2.455103 8.367343 0.000000 5.298491 4.498655 10.468772 2.497202 6.337840 2.470812 4.939942 3.838738 6.996374 2.827193 7.301991 1.411741 9.106762 1.417045 8.367931 2.455165 8.634516 0.000000 7.306261 7.616206 1.465540 13.255382 5.156208 9.074498 6.618620 7.624033 4.894850 9.707512 4.301115 10.033077 2.451907 11.884390 3.726401 11.101505 2.890463 11.397337 0.000000 7.612334 7.304610 13.255647 1.465545 9.074407 5.156099 7.623810 6.618854 9.707739 4.894891 10.033457 4.301367 11.884745 2.452013 11.101842 3.726496 11.397737 2.890633 14.195355 0.000000 4.259355 3.034053 4.546961 8.175925 2.183179 4.230994 2.737859 3.004987 1.094741 4.654952 3.432326 5.376357 3.434626 6.855593 2.164091 6.001661 3.921888 6.590036 5.854697 9.209935 0.000000 3.037110 4.254306 8.174865 4.547386 4.229593 2.182734 3.005206 2.736566 4.654130 1.094741 5.374526 3.432046 6.854289 3.434877 6.000694 2.164499 6.588219 3.921836 9.208798 5.855087 4.183893 0.000000 2.875668 4.825075 4.658936 8.939072 2.172566 5.066705 2.747163 3.919509 3.432427 5.744231 1.095230 5.918180 3.433672 7.626248 3.913760 7.001076 2.170489 7.151997 4.957551 9.808719 4.338831 5.511428 0.000000 4.817297 2.880548 8.939563 4.659032 5.066468 2.172541 3.917477 2.747751 5.744862 3.432487 5.918622 1.095238 7.626989 3.433753 7.002008 3.913940 7.152708 2.170565 9.808468 4.957769 5.513576 4.338497 5.825433 0.000000 6.013906 4.993935 2.562141 10.681658 3.464600 6.647963 4.712729 5.284659 2.182775 7.125131 3.912505 7.723427 2.168178 9.349635 1.094227 8.489163 3.437145 9.009816 4.024551 11.696255 2.512707 6.576927 5.007637 7.686501 0.000000 4.995091 6.009648 10.681518 2.562031 6.647560 3.464597 5.285429 4.712568 7.125272 2.182911 7.722624 3.912687 9.349302 2.168162 8.489171 1.094229 9.008980 3.437158 11.695980 4.024451 6.577873 2.513565 7.685289 5.007825 9.026424 0.000000 5.113079 6.234874 2.791173 11.256997 3.452455 7.192243 4.705665 5.839192 3.921158 7.865216 2.168691 8.090705 2.193511 9.909639 3.454804 9.206505 1.094024 9.408454 2.590155 12.152112 5.015759 7.480006 2.485678 7.893240 4.349420 9.847496 0.000000 6.227312 5.114293 11.257035 2.791581 7.191544 3.452058 5.837454 4.705748 7.865513 3.921103 8.090311 2.168508 9.909797 2.193752 9.207036 3.455034 9.408311 1.094050 12.151386 2.590772 7.481849 5.015725 7.892269 2.485337 9.848384 4.349644 10.142191 0.000000 1.386064 4.596530 7.856782 5.354687 3.754101 2.615404 2.455068 2.792625 4.915141 2.694088 4.265542 3.453122 6.471973 4.202386 6.155123 3.551264 5.656543 4.164293 8.523679 6.351252 5.041482 2.781180 3.848880 3.999410 7.067923 4.164091 6.254612 5.049598 0.000000 4.598796 1.386113 5.357160 7.855321 2.619424 3.753650 2.794047 2.454694 2.692244 4.913168 3.462358 4.266197 4.206197 6.470829 3.550600 6.153200 4.172624 5.656681 6.355510 8.522827 2.775737 5.038201 4.010550 3.851181 4.160700 7.065573 5.059639 6.255073 4.917523 0.000000 7.352398 7.462100 2.133439 13.216829 5.205804 9.014890 6.617015 7.561050 5.126472 9.781822 4.225584 9.850076 2.775230 11.833661 4.097382 11.164103 2.875246 11.232475 1.107345 14.066787 6.129303 9.395238 4.751211 9.519436 4.527680 11.837570 2.382328 11.912320 8.475211 6.131602 0.000000 7.019110 7.999879 2.133465 13.228625 5.209295 9.143649 6.611538 7.749676 5.124623 9.669153 4.226711 10.164601 2.776423 11.886467 4.093717 11.040725 2.878077 11.487568 1.107256 14.219643 6.121067 9.110293 4.749863 10.021739 4.515972 11.572885 2.386356 12.281458 8.294099 6.801150 1.809972 0.000000 8.348250 8.456867 2.048759 14.229249 6.134838 10.037853 7.613939 8.576530 5.715346 10.656168 5.366816 11.002516 3.327306 12.856643 4.431905 12.055590 3.962458 12.373181 1.099700 15.178008 6.595645 10.129545 6.053690 10.767049 4.489061 12.632648 3.684032 13.127070 9.578084 7.195745 1.804968 1.804761 0.000000 8.453601 8.346086 14.229439 2.048816 10.037730 6.134727 8.576469 7.614122 10.656338 5.715387 11.002784 5.367068 12.856893 3.327422 12.055835 4.431988 12.373441 3.962624 15.177980 1.099702 10.130565 6.596122 10.767191 6.053909 12.632805 4.488936 13.127634 3.684649 7.192575 9.576924 15.078768 15.170871 16.160790 0.000000 7.457486 7.352830 13.217649 2.133483 9.015398 5.206179 7.561229 6.618146 9.782598 5.127075 9.851147 4.225746 11.834616 2.775284 11.164988 4.097867 11.233550 2.874855 14.067322 1.107317 9.396946 6.130113 9.520421 4.751220 11.838378 4.527957 11.913785 2.381469 6.126428 8.476415 13.868110 14.071641 15.079311 1.804925 0.000000 7.995619 7.016579 13.228606 2.133410 9.143200 5.208786 7.748857 6.611084 9.668966 5.124165 10.164847 4.227113 11.886594 2.776593 11.040737 4.093483 11.487879 2.878873 14.219351 1.107268 9.110987 6.120946 10.021933 4.750355 11.572821 4.515568 12.282176 2.388408 6.795856 8.291916 14.070818 14.328898 15.170589 1.804759 1.809959 0.000000 0.8903264 0.1058878 0.0998265 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= 227 227 227 228 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 64012 LenC2= 10321 LenP2D= 31891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.15D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -1564.33089129405 -1564.42259648837 -0.091705194318 -1564.56016452547 -0.137568037102 -1564.23037462283 0.329789902642 -1564.57072719088 -0.340352568056 -1564.60902680303 -0.038299612142 -1564.60918589859 -0.000159095562 -1564.60920354803 -0.000017649440 -1564.60920797815 -0.000004430121 -1564.60910095305 0.000107025102 -1564.60910141599 -0.000000462946 -1564.60910129243 0.000000123562 -1564.60910165600 -0.000000363567 -1564.60910167453 -0.000000018532 -1564.60910167681 -0.000000002278 -1564.60910167699 -0.000000000179 -1564.60910167701 -0.000000000025 -1564.60910168 17 1.560250267562e+03 -7.080225215410e+03 2.256804323103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03129547e-02 -1.36108856e+00 -8.12209575e-02 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 16 16 8 8 6 6 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 1 1 1 1 0.015942484 0.002835824 0.045551417 -0.012257999 0.000653470 -0.043384001 0.023312044 0.025775807 -0.001902434 -0.023458539 0.025626344 0.003971302 -0.006061999 -0.002289048 0.002655911 0.032395902 -0.002619035 -0.007680815 -0.017005564 -0.000131014 -0.031053303 0.001380486 -0.000007422 0.033294793 0.008557739 0.010520865 -0.000290781 -0.015484224 0.015655827 0.001627025 0.003529121 -0.006620733 0.000160394 -0.009992866 -0.011579181 0.000160016 -0.005836364 -0.011626197 0.000547894 0.006111211 -0.012227123 -0.001343229 0.003942755 0.017175363 -0.000404302 -0.004566798 0.018736904 0.001629946 -0.012988351 -0.018064519 0.000274294 0.011144824 -0.019365678 -0.001386005 0.019446295 -0.006315189 -0.002310760 -0.019270136 -0.006411726 0.002402684 -0.004133544 0.002967221 0.000702220 0.004343432 0.002777010 -0.000563781 -0.004663535 -0.002827528 0.000824137 0.004886858 -0.002877413 -0.001185465 0.005402895 0.003243904 -0.000457478 -0.005534941 0.003105677 0.000811225 0.006533798 -0.002215801 -0.000798415 -0.006780985 -0.002222687 0.000796074 -0.020837643 -0.003621067 -0.005881862 0.022026982 0.000062327 0.003865617 -0.004833060 -0.006984331 -0.003595347 -0.003946786 -0.007139751 0.004175292 0.004017874 0.005031653 -0.000297462 -0.004060096 0.005019336 0.000702086 0.004888362 -0.007162565 0.003035876 0.003850369 -0.006879522 -0.004652765 0.045551417 0.012124616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1564.64261793674 -1564.64265359963 -0.000035662892 -1564.64265272733 0.000000872303 -1564.64255863643 0.000094090902 -1564.64255824558 0.000000390847 -1564.64255880921 -0.000000563631 -1564.64255908484 -0.000000275626 -1564.64255909422 -0.000000009386 -1564.64255909505 -0.000000000831 -1564.64255909511 -0.000000000052 -1564.64255909511 -0.000000000005 -1564.64255909513 -0.000000000017 -1564.64255910 12 1.558610534024e+03 -6.990580283894e+03 2.213039279534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.086310 -88.086234 -18.797835 -18.797819 -9.969806 -9.969792 -9.954970 -9.954963 -9.941758 -9.941313 -9.920676 -9.920631 -9.911849 -9.911820 -9.911347 -9.911329 -9.911204 -9.911200 -9.906789 -9.906786 -7.688520 -7.688438 -5.711671 -5.711589 -5.706703 -5.706623 -5.697497 -5.697414 -0.973366 -0.973340 -0.794258 -0.782520 -0.752311 -0.708471 -0.686797 -0.686607 -0.682071 -0.676656 -0.641901 -0.637346 -0.608737 -0.561326 -0.557108 -0.553122 -0.530273 -0.498049 -0.483973 -0.475109 -0.451539 -0.433641 -0.426498 -0.417081 -0.417032 -0.413052 -0.405987 -0.400967 -0.390965 -0.381697 -0.379401 -0.375717 -0.373901 -0.348635 -0.341926 -0.339694 -0.325377 -0.325184 -0.317419 -0.315016 -0.294163 -0.285692 -0.284071 -0.282620 -0.279494 -0.267948 -0.239013 -0.232999 -0.223396 -0.202744 -0.202382 -0.162557 -0.065825 -0.045514 -0.040892 -0.031796 -0.012873 0.010833 0.020501 0.035492 0.039797 0.040213 0.057053 0.086648 0.087212 0.091114 0.099155 0.103389 0.111511 0.139472 0.144146 0.146478 0.150305 0.153566 0.158526 0.164554 0.164578 0.167812 0.172533 0.183533 0.183921 0.188613 0.204773 0.206384 0.215421 0.222422 0.226360 0.227384 0.227524 0.263373 0.274367 0.282453 0.286620 0.288823 0.294210 0.295378 0.297464 0.306358 0.316995 0.321626 0.328891 0.335405 0.340774 0.345368 0.355466 0.355730 0.364275 0.377414 0.377840 0.379977 0.385027 0.392457 0.397289 0.399344 0.402164 0.409689 0.417458 0.421999 0.422449 0.423482 0.425491 0.434306 0.449963 0.454073 0.459268 0.472049 0.473155 0.487722 0.496493 0.507656 0.527036 0.529569 0.557211 0.564720 0.583058 0.586204 0.598425 0.600069 0.616287 0.621073 0.632032 0.633975 0.653370 0.661036 0.673617 0.679636 0.695417 0.725542 0.752090 0.759108 0.764521 0.779218 0.788074 0.796499 0.802595 0.803648 0.846104 0.858423 0.871818 0.892738 0.898119 0.923204 0.930867 0.933779 0.970947 0.983911 0.994816 1.003221 1.025078 1.042043 1.042181 1.048126 1.052007 1.063875 1.065766 1.079175 1.091246 1.110449 1.137373 1.157227 1.172617 1.181552 1.205973 1.244981 1.278801 1.280165 1.362824 1.363992 1.470991 1.483468 1.780764 1.784879 5.123111 5.125546 5.152004 5.159306 5.196543 5.210357 7.443143 7.464102 22.264786 22.373443 22.489797 22.507798 22.508024 22.550714 22.572210 22.572247 22.584733 22.638084 22.658197 22.702330 22.719421 22.760267 22.774706 22.784776 41.553672 41.554643 191.695717 191.711707 121.095907 121.095910 29.116447 29.116447 15.957035 15.957114 15.958306 15.958308 15.954768 15.956508 15.954535 15.954822 15.954530 15.954524 15.954626 15.954623 15.954385 15.954718 15.954301 15.954508 18.391018 18.391025 17.451298 17.451310 17.458739 17.458743 17.472285 17.472292 2.541745 2.541747 1.540039 1.531078 1.680057 1.819892 1.628415 1.867298 1.717911 1.783272 1.667576 1.893261 1.994790 1.609802 1.458765 1.567797 1.615498 1.216364 1.365017 1.746455 1.432753 1.377032 1.396683 1.166452 1.167095 1.488226 1.284183 1.283850 1.346596 1.268257 1.339268 1.320967 1.285633 1.450682 1.253518 1.160315 1.498783 1.737861 1.568060 1.578713 1.663027 1.599014 1.875295 1.929612 1.862375 1.593876 1.395097 1.139527 1.516053 1.778493 1.733323 1.768836 1.659611 1.375181 1.415388 1.687687 2.102481 1.752433 1.487091 1.793996 1.901254 1.905453 2.073375 1.188043 1.211817 1.274992 1.348748 1.788898 1.771783 1.298077 1.484041 1.209295 1.452394 1.355205 1.411691 1.185467 1.186097 1.625655 1.612854 1.967769 1.372641 1.606728 0.918112 0.935424 1.551493 0.953011 1.655352 1.117376 1.110528 1.899557 1.424636 1.679427 1.666509 1.649797 1.747894 1.686960 1.511476 1.463385 1.642662 1.156052 1.578005 1.415559 1.956734 1.891539 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0.86708 0.93035 0.15519 0.14636 0.17641 1.17435 0.81432 0.74849 0.68777 0.83793 0.87437 0.92284 0.15531 0.14903 0.17362 0.51418 0.20628 0.51417 0.20659 0.51305 0.23049 0.51307 0.23051 0.51115 0.23563 0.51114 0.23563 0.51537 0.24411 0.51535 0.24414 0.48787 0.38252 0.48788 0.38256 0.51166 0.26650 0.51153 0.26481 0.51288 0.24030 0.51288 0.24030 0.51168 0.26652 0.51151 0.26478 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 S S O O C C 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 H H H H -0.037570 -0.037106 -0.263370 -0.263427 0.362589 0.360550 -0.274015 -0.275219 -0.361387 -0.360056 -0.353629 -0.353320 0.317653 0.317757 -0.349923 -0.349848 -0.353327 -0.353242 -0.538034 -0.538028 0.279531 0.279240 0.256463 0.256419 0.253217 0.253224 0.240524 0.240509 0.129611 0.129564 0.221842 0.223664 0.246820 0.246823 0.221795 0.223708 0.00000 1.14905129e-03 -1.13200570e+00 -3.64266670e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0029 -2.8773 -0.0926 2.8788 -88.2471 -128.9130 -137.9351 -0.1535 6.0852 0.2746 30.1180 -10.5479 -19.5700 -0.1535 6.0852 0.2746 -0.2031 57.0278 -0.5007 0.5316 -108.4425 -3.6050 -1.0505 13.8819 0.3623 -15.4270 -8890.6332 -547.2121 -1280.5447 -19.1789 535.3835 -5.6920 10.7996 83.4884 14.2197 -2037.7091 -2255.1420 -285.5820 6.6787 24.1889 -2.4776 0 -1564.6425591 2.822E-9 3.961E-5 22.3919817,-7.8421419,-14.5498398,-0.1141327,4.5241974,0.2041499 C01 [X(C16H16O2S2)] 0.0011491 -1.1320057 -0.0364267 @ 0.000010271 0.000054345 -0.000039920 0.000110865 -0.000003030 -0.000097134 0.000039071 0.000023511 -0.000021344 -0.000024365 -0.000000668 0.000038742 -0.000009969 -0.000033463 0.000017988 0.000202257 -0.000003611 -0.000035389 0.000010955 -0.000006831 0.000036525 -0.000197216 -0.000039290 0.000116140 0.000016151 0.000026939 -0.000020597 -0.000012564 -0.000009363 0.000053992 -0.000003080 -0.000004309 -0.000036306 -0.000110391 -0.000010556 -0.000006855 -0.000007016 -0.000043340 0.000029185 -0.000030428 0.000004860 -0.000025504 -0.000003877 0.000038986 -0.000030053 -0.000014014 0.000031769 0.000015681 -0.000004497 -0.000004271 0.000010047 0.000061379 -0.000021375 -0.000016521 0.000039432 0.000008861 -0.000007174 -0.000025457 0.000015456 -0.000006100 -0.000010598 -0.000008466 -0.000013360 -0.000014692 0.000026065 -0.000013980 -0.000002060 0.000003261 0.000009741 0.000007370 -0.000008672 0.000010791 -0.000002872 -0.000007322 -0.000001838 0.000009578 0.000009611 -0.000011029 -0.000006359 0.000005364 0.000002240 -0.000010545 0.000001847 0.000007544 -0.000037653 -0.000010603 0.000015308 0.000013787 -0.000003153 0.000004286 -0.000006038 -0.000008254 0.000008647 -0.000002507 -0.000002945 0.000009701 -0.000010827 -0.000004175 -0.000002710 0.000015114 0.000003844 0.000004820 0.000002318 -0.000007860 0.000003861 0.000008476 -0.000013165 -0.000009424 288.2999999999998 AuxInfo=1/0/N:19,20,9,11,10,12,15,17,16,18,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s5;s6;s5;s6;s3;s4;s9s13;s10s14;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000170141 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2999999999998 0 1 AuxInfo=1/0/N:19,20,9,11,10,12,15,17,16,18,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s5;s6;s5;s6;s3;s4;s9s13;s10s14;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11103.inp" -scrdir="/scratch/" chk=000170141-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 000170141 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 32 32 16 16 12 12 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 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 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 (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| 0.000187 0.000040 0.015907 0.003333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.148104e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.2879230531 248 568 248 80 80 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 36 36 36 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 0 288.2999999999998 AuxInfo=1/0/N:19,20,9,11,10,12,15,17,16,18,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s5;s6;s5;s6;s3;s4;s9s13;s10s14;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.588264 0.000000 6.655441 6.540349 0.000000 6.537571 6.652796 12.285252 0.000000 2.775283 3.280129 4.250095 8.100665 0.000000 3.277304 2.774227 8.101017 4.249889 3.947144 0.000000 1.860718 2.839345 5.737202 6.642781 1.488126 2.556913 0.000000 2.838766 1.860025 6.642883 5.737204 2.557228 1.488395 1.374173 0.000000 3.956058 3.365067 3.682606 8.697367 1.428033 4.581060 2.531799 3.192776 0.000000 3.365534 3.952408 8.697254 3.682580 4.580680 1.427965 3.193278 2.531496 5.116850 0.000000 3.176373 4.389323 3.759663 9.110458 1.419181 5.036674 2.538003 3.710409 2.438962 5.705276 0.000000 4.382848 3.177931 9.110672 3.759792 5.036243 1.418975 3.708846 2.538284 5.705674 2.438972 6.001912 0.000000 5.300278 5.341049 1.401288 10.915017 2.852109 6.732821 4.339935 5.282147 2.444460 7.341001 2.442933 7.758045 0.000000 5.337543 5.298183 10.915028 1.401316 6.732376 2.851872 5.281762 4.339934 7.341192 2.444406 7.757692 2.443036 9.544207 0.000000 5.073021 4.482269 2.383450 10.099799 2.466406 5.971421 3.824807 4.553985 1.403305 6.512036 2.818565 7.051345 1.419343 8.743160 0.000000 4.481617 5.069487 10.099655 2.383482 5.970961 2.466304 4.554278 3.824642 6.512095 1.403294 7.050756 2.818739 8.742916 1.419399 7.906146 0.000000 4.498333 5.304701 2.497183 10.468569 2.471078 6.338303 3.838529 4.941157 2.827268 6.995962 1.411656 7.302192 1.417062 9.106484 2.455103 8.367344 0.000000 5.298490 4.498655 10.468772 2.497201 6.337840 2.470811 4.939941 3.838738 6.996374 2.827193 7.301991 1.411741 9.106762 1.417045 8.367930 2.455164 8.634516 0.000000 7.306262 7.616206 1.465541 13.255382 5.156209 9.074498 6.618621 7.624034 4.894850 9.707512 4.301115 10.033077 2.451907 11.884390 3.726401 11.101505 2.890463 11.397338 0.000000 7.612334 7.304611 13.255646 1.465545 9.074408 5.156099 7.623810 6.618854 9.707739 4.894892 10.033457 4.301367 11.884745 2.452013 11.101842 3.726496 11.397738 2.890634 14.195355 0.000000 4.259354 3.034053 4.546960 8.175925 2.183179 4.230994 2.737859 3.004987 1.094741 4.654952 3.432326 5.376357 3.434626 6.855594 2.164091 6.001661 3.921888 6.590035 5.854697 9.209935 0.000000 3.037110 4.254306 8.174864 4.547386 4.229593 2.182734 3.005205 2.736566 4.654129 1.094741 5.374526 3.432046 6.854289 3.434878 6.000693 2.164500 6.588219 3.921835 9.208798 5.855088 4.183893 0.000000 2.875668 4.825075 4.658936 8.939071 2.172565 5.066705 2.747163 3.919509 3.432427 5.744230 1.095230 5.918180 3.433672 7.626249 3.913759 7.001075 2.170489 7.151996 4.957551 9.808719 4.338831 5.511428 0.000000 4.817297 2.880548 8.939563 4.659032 5.066469 2.172541 3.917477 2.747751 5.744862 3.432488 5.918622 1.095238 7.626989 3.433754 7.002008 3.913940 7.152708 2.170565 9.808468 4.957770 5.513576 4.338497 5.825433 0.000000 6.013907 4.993935 2.562141 10.681658 3.464601 6.647964 4.712730 5.284659 2.182775 7.125131 3.912505 7.723427 2.168178 9.349636 1.094228 8.489164 3.437146 9.009816 4.024551 11.696255 2.512707 6.576927 5.007637 7.686501 0.000000 4.995091 6.009649 10.681517 2.562031 6.647560 3.464598 5.285429 4.712567 7.125273 2.182911 7.722624 3.912687 9.349302 2.168162 8.489171 1.094229 9.008980 3.437158 11.695981 4.024451 6.577873 2.513565 7.685289 5.007826 9.026425 0.000000 5.113079 6.234874 2.791173 11.256997 3.452455 7.192243 4.705666 5.839193 3.921158 7.865216 2.168691 8.090706 2.193511 9.909639 3.454804 9.206505 1.094024 9.408454 2.590155 12.152113 5.015759 7.480006 2.485679 7.893240 4.349420 9.847496 0.000000 6.227311 5.114294 11.257035 2.791580 7.191545 3.452057 5.837454 4.705748 7.865514 3.921103 8.090311 2.168508 9.909797 2.193752 9.207036 3.455034 9.408311 1.094050 12.151386 2.590772 7.481849 5.015726 7.892269 2.485338 9.848385 4.349644 10.142192 0.000000 1.386064 4.596530 7.856782 5.354686 3.754101 2.615403 2.455068 2.792624 4.915141 2.694088 4.265542 3.453121 6.471973 4.202386 6.155122 3.551264 5.656543 4.164292 8.523680 6.351252 5.041482 2.781179 3.848880 3.999410 7.067923 4.164091 6.254612 5.049598 0.000000 4.598796 1.386112 5.357159 7.855320 2.619424 3.753650 2.794048 2.454694 2.692244 4.913169 3.462358 4.266197 4.206197 6.470829 3.550600 6.153200 4.172625 5.656681 6.355510 8.522828 2.775737 5.038201 4.010550 3.851181 4.160700 7.065574 5.059640 6.255074 4.917523 0.000000 7.352398 7.462100 2.133439 13.216829 5.205804 9.014890 6.617016 7.561051 5.126472 9.781822 4.225584 9.850077 2.775230 11.833662 4.097382 11.164104 2.875246 11.232475 1.107344 14.066788 6.129303 9.395238 4.751212 9.519437 4.527680 11.837570 2.382328 11.912321 8.475212 6.131602 0.000000 7.019110 7.999879 2.133465 13.228625 5.209295 9.143649 6.611538 7.749676 5.124623 9.669152 4.226711 10.164601 2.776423 11.886467 4.093718 11.040724 2.878077 11.487567 1.107256 14.219644 6.121067 9.110292 4.749863 10.021739 4.515972 11.572885 2.386355 12.281458 8.294099 6.801150 1.809972 0.000000 8.348251 8.456867 2.048760 14.229249 6.134838 10.037853 7.613940 8.576531 5.715346 10.656168 5.366816 11.002516 3.327306 12.856643 4.431905 12.055590 3.962458 12.373180 1.099700 15.178009 6.595645 10.129544 6.053690 10.767050 4.489061 12.632648 3.684032 13.127070 9.578084 7.195746 1.804968 1.804761 0.000000 8.453601 8.346086 14.229439 2.048816 10.037731 6.134727 8.576469 7.614122 10.656338 5.715388 11.002784 5.367068 12.856893 3.327422 12.055835 4.431988 12.373441 3.962624 15.177981 1.099701 10.130566 6.596122 10.767192 6.053909 12.632805 4.488937 13.127634 3.684648 7.192575 9.576924 15.078769 15.170871 16.160791 0.000000 7.457486 7.352831 13.217649 2.133483 9.015398 5.206179 7.561229 6.618146 9.782598 5.127075 9.851147 4.225746 11.834616 2.775284 11.164988 4.097867 11.233551 2.874855 14.067323 1.107318 9.396946 6.130113 9.520421 4.751220 11.838379 4.527957 11.913786 2.381469 6.126427 8.476416 13.868111 14.071641 15.079311 1.804925 0.000000 7.995618 7.016579 13.228605 2.133410 9.143200 5.208786 7.748857 6.611084 9.668966 5.124165 10.164847 4.227113 11.886594 2.776593 11.040736 4.093483 11.487880 2.878874 14.219351 1.107268 9.110987 6.120947 10.021933 4.750355 11.572821 4.515568 12.282176 2.388408 6.795856 8.291916 14.070818 14.328897 15.170589 1.804759 1.809959 0.000000 C16H16O2S2 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 0 288.2999999999998 AuxInfo=1/0/N:19,20,9,11,10,12,15,17,16,18,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s5;s6;s5;s6;s3;s4;s9s13;s10s14;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8903264 0.1058878 0.0998265 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= 64012 LenC2= 10321 LenP2D= 31891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.15D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -1564.39385798049 -1564.47399016447 -0.080132183985 -1564.59739501847 -0.123404853995 -1564.24238341908 0.355011599391 -1564.60013006800 -0.357746648925 -1564.64255333987 -0.042423271864 -1564.64262335623 -0.000070016362 -1564.64263964911 -0.000016292885 -1564.64256467612 0.000074972992 -1564.64256346558 0.000001210538 -1564.64256524310 -0.000001777513 -1564.64256530642 -0.000000063325 -1564.64256536671 -0.000000060286 -1564.64256537281 -0.000000006105 -1564.64256537318 -0.000000000367 -1564.64256537317 0.000000000005 -1564.64256537 16 1.558610503719e+03 -6.990580260131e+03 2.213039267987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409016. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.01D+03 2.16D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.41D+02 3.36D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.05D+00 9.51D-02. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 7.47D-04 2.77D-03. 81 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.59D-07 3.86D-05. 14 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.28D-11 2.78D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.42D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.15D-14 Solved reduced A of dimension 530 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.660 -3.110 178.026 0.017 0.026 142.655 687.379 -15.328 373.981 0.042 0.078 283.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2659S Thu Sep 7 00:19:47 2017 -88.08632 -88.08624 -18.79783 -18.79782 -9.96980 -9.96979 -9.95497 -9.95496 -9.94176 -9.94131 -9.92067 -9.92063 -9.91185 -9.91182 -9.91135 -9.91133 -9.91120 -9.91120 -9.90679 -9.90679 -7.68852 -7.68844 -5.71168 -5.71159 -5.70671 -5.70663 -5.69750 -5.69742 -0.97336 -0.97334 -0.79426 -0.78252 -0.75231 -0.70847 -0.68680 -0.68661 -0.68207 -0.67666 -0.64190 -0.63735 -0.60874 -0.56133 -0.55711 -0.55312 -0.53027 -0.49805 -0.48397 -0.47511 -0.45154 -0.43364 -0.42650 -0.41708 -0.41703 -0.41305 -0.40599 -0.40097 -0.39097 -0.38170 -0.37940 -0.37572 -0.37390 -0.34863 -0.34193 -0.33969 -0.32538 -0.32519 -0.31742 -0.31502 -0.29416 -0.28569 -0.28407 -0.28262 -0.27949 -0.26795 -0.23901 -0.23300 -0.22340 -0.20274 -0.20238 -0.16256 -0.06582 -0.04551 -0.04089 -0.03179 -0.01288 0.01083 0.02050 0.03549 0.03980 0.04022 0.05705 0.08665 0.08722 0.09111 0.09915 0.10339 0.11151 0.13947 0.14415 0.14648 0.15031 0.15357 0.15853 0.16455 0.16458 0.16781 0.17253 0.18353 0.18392 0.18861 0.20478 0.20639 0.21542 0.22242 0.22636 0.22739 0.22753 0.26337 0.27437 0.28245 0.28662 0.28882 0.29421 0.29538 0.29746 0.30636 0.31699 0.32163 0.32890 0.33542 0.34077 0.34537 0.35547 0.35572 0.36427 0.37742 0.37784 0.37998 0.38503 0.39246 0.39729 0.39935 0.40217 0.40969 0.41746 0.42199 0.42246 0.42348 0.42549 0.43430 0.44996 0.45408 0.45927 0.47205 0.47316 0.48772 0.49649 0.50765 0.52704 0.52957 0.55720 0.56471 0.58306 0.58620 0.59842 0.60006 0.61628 0.62107 0.63203 0.63398 0.65339 0.66104 0.67362 0.67963 0.69542 0.72555 0.75209 0.75910 0.76452 0.77922 0.78808 0.79650 0.80260 0.80364 0.84610 0.85843 0.87182 0.89273 0.89812 0.92320 0.93087 0.93378 0.97094 0.98391 0.99481 1.00322 1.02508 1.04204 1.04218 1.04813 1.05201 1.06388 1.06577 1.07918 1.09125 1.11045 1.13737 1.15723 1.17261 1.18156 1.20597 1.24498 1.27880 1.28017 1.36283 1.36399 1.47099 1.48347 1.78077 1.78489 5.12311 5.12554 5.15200 5.15930 5.19654 5.21035 7.44314 7.46410 22.26479 22.37344 22.48980 22.50780 22.50802 22.55072 22.57221 22.57225 22.58473 22.63809 22.65820 22.70233 22.71942 22.76027 22.77471 22.78478 41.55368 41.55465 191.69571 191.71170 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 S S O O C C 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 H H H H -0.037580 -0.037070 -0.263387 -0.263438 0.362566 0.360550 -0.274090 -0.275227 -0.361394 -0.360064 -0.353568 -0.353308 0.317747 0.317774 -0.349892 -0.349834 -0.353454 -0.353258 -0.538053 -0.538019 0.279546 0.279247 0.256442 0.256417 0.253210 0.253223 0.240549 0.240514 0.129623 0.129575 0.221842 0.223668 0.246824 0.246821 0.221791 0.223703 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O C C C C C C C C C C C C C C C C 0.092043 0.092506 -0.263387 -0.263438 0.362566 0.360550 -0.274090 -0.275227 -0.081848 -0.080817 -0.097125 -0.096891 0.317747 0.317774 -0.096682 -0.096611 -0.112906 -0.112743 0.154282 0.154296 0.00000 5.23501380e-04 -1.37018725e-03 -1.13264317e+00 4.12660410e+02 -3.11019853e+00 1.78025858e+02 1.65345151e-02 2.57673266e-02 1.42655008e+02 -0.0023 -0.0006 -0.0005 4.4290 5.3970 14.3468 24.5980 32.1130 51.5359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5887 32.0887 51.5356 61.8710 69.9664 95.1000 112.0129 139.7220 140.6554 172.6460 174.4130 188.2468 207.3150 242.6715 250.0021 259.6857 270.3868 284.2141 296.5218 326.9976 357.9276 379.6847 414.6430 416.7056 433.7613 434.8383 475.9151 507.2433 522.1703 536.6118 576.5759 596.8049 629.2610 632.6733 698.4818 725.6209 726.8652 757.9180 764.9745 812.3130 817.0845 823.2437 830.7574 842.8952 852.5177 912.4154 939.4943 950.6991 953.4910 975.9651 977.3486 985.9742 986.2927 1002.9360 1005.0819 1112.5129 1112.5457 1114.2739 1114.4414 1157.4061 1157.5489 1179.0487 1179.9238 1199.2405 1231.0586 1234.4643 1256.2265 1302.6706 1303.1324 1357.4038 1360.5750 1421.3967 1421.5465 1436.0707 1436.7182 1468.5898 1468.6290 1472.5979 1472.8495 1489.7252 1498.5528 1567.5209 1567.9976 1593.3284 1614.5342 1616.9770 2427.6854 2428.4450 2961.8368 2962.0356 3050.5152 3050.5416 3127.4044 3127.4424 3141.9185 3142.0015 3146.9248 3146.9889 3165.1083 3165.2029 3170.7174 3170.8342 5.4707 4.8871 3.8108 5.4020 5.0513 3.8968 4.5876 4.5011 6.9965 5.9375 4.3736 3.9601 2.3479 1.4249 1.5585 3.0337 2.8378 1.2268 1.2265 4.5927 5.8739 6.6603 3.0098 2.9753 5.7810 4.9453 4.7181 4.1083 3.4981 2.6595 5.4106 5.9101 5.5865 6.9705 4.0828 3.8484 4.0353 5.7693 5.2599 2.1102 1.3773 1.7344 1.3557 1.6085 1.3999 1.5909 2.4726 1.3619 1.6832 1.3298 1.3570 8.7842 8.6401 2.5547 2.4929 1.2619 1.2614 1.3682 1.3632 1.3305 1.3279 1.2678 1.3357 3.3748 2.5513 3.1758 4.7839 1.2954 1.2771 5.0199 5.5578 4.0210 3.9923 1.1726 1.1723 1.0497 1.0497 1.0801 1.0905 2.2678 2.4635 7.4390 7.1002 10.2230 6.2612 6.2883 1.0374 1.0374 1.0328 1.0329 1.1040 1.1040 1.0995 1.0995 1.0880 1.0881 1.0882 1.0882 1.0951 1.0951 1.0971 1.0971 0.0019 0.0030 0.0060 0.0122 0.0146 0.0208 0.0339 0.0518 0.0816 0.1043 0.0784 0.0827 0.0595 0.0494 0.0574 0.1205 0.1222 0.0584 0.0635 0.2893 0.4434 0.5657 0.3049 0.3044 0.6408 0.5509 0.6296 0.6228 0.5620 0.4512 1.0598 1.2403 1.3033 1.6439 1.1736 1.1939 1.2561 1.9526 1.8135 0.8204 0.5418 0.6926 0.5513 0.6733 0.5995 0.7804 1.2859 0.7253 0.9016 0.7463 0.7637 5.0313 4.9520 1.5140 1.4837 0.9202 0.9199 1.0009 0.9975 1.0501 1.0483 1.0384 1.0957 2.8596 2.2781 2.8514 4.4480 1.2952 1.2778 5.4496 6.0618 4.7864 4.7533 1.4248 1.4257 1.3339 1.3340 1.3800 1.3937 2.9653 3.2595 10.7694 10.2851 15.2911 9.6162 9.6870 3.6024 3.6046 5.3383 5.3392 6.0529 6.0530 6.3359 6.3360 6.3283 6.3287 6.3496 6.3498 6.4634 6.4640 6.4982 6.4989 0.7643 1.1740 0.2393 0.0523 0.4640 4.1573 3.2371 3.5009 0.2966 3.7947 1.4059 3.1930 2.6185 1.0798 1.1850 0.1029 8.5810 18.3596 20.7796 8.9445 1.4792 2.1695 0.8875 0.6649 1.3033 5.4579 4.9876 33.4924 12.6660 10.2790 1.6025 1.2684 8.2850 0.0078 30.5810 0.0203 6.5381 28.0783 2.3564 55.2983 15.5685 1.2009 2.8601 48.5445 44.1586 15.3351 0.0446 4.2400 0.4530 0.1827 0.1413 87.6695 15.1618 25.9380 1.9008 0.2819 0.3131 11.8371 8.4847 3.6603 0.3758 275.6431 1.8848 0.6049 356.5199 1.9699 127.1027 1.9288 1.4959 28.7689 3.6785 8.8892 6.2128 5.3644 19.9369 13.9090 13.7168 138.7419 4.4437 0.0058 228.5690 2.6038 34.8896 0.2771 0.0424 206.7336 15.1732 7.7369 131.8643 34.6862 44.8901 47.5730 49.7915 7.8419 9.2826 3.4215 9.0025 1.6973 15.9171 14.2604 7.5368 1.5606 16 16 8 8 6 6 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 1 1 1 1 -0.03 0.00 0.14 0.03 0.00 0.14 0.02 0.01 -0.15 -0.02 -0.01 -0.15 0.00 -0.02 0.07 0.00 0.02 0.07 -0.01 -0.01 0.12 0.01 0.01 0.12 0.05 -0.05 0.07 -0.05 0.05 0.07 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