Gaussian 09 GINC-KIMIK2064 CBGUSER 000257583 EM64L-G09RevD.01 23-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 242.25319999999988 0 1 AuxInfo=1/0/N:11,12,16,6,7,14,15,9,10,13,8,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1,15.3/rA:33S3SO1O1N2CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1;s1;s2;s8;s8;s6;s7;;s9s13;s10s13;s13;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26116.inp" -scrdir="/scratch/" chk=000257583.chk nprocshared=4 mem=3GB #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 000257583 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 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 2 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 5 6 7 3 4 5 8 11 17 18 12 19 20 9 10 14 21 15 22 23 24 25 26 27 28 14 15 16 29 30 31 32 33 1.617 1.8277 1.8164 1.4737 1.4532 1.6622 1.7304 1.5141 1.1102 1.104 1.5116 1.1029 1.1237 1.3972 1.3982 1.3967 1.0945 1.3954 1.0967 1.0975 1.1024 1.099 1.0997 1.0965 1.1012 1.4049 1.4058 1.4934 1.0873 1.0872 1.0983 1.0984 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 3 3 4 4 5 1 1 1 1 11 11 17 1 1 1 12 12 19 2 2 9 8 8 14 8 8 15 6 6 6 23 23 24 7 7 7 26 26 27 14 14 15 9 9 13 10 10 13 13 13 13 31 31 32 1 1 1 2 2 2 2 2 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 7 7 4 5 8 5 8 8 2 11 17 18 17 18 18 12 19 20 19 20 20 9 10 10 14 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 16 16 13 29 29 13 30 30 31 32 33 32 33 33 101.1333 107.8867 100.9316 116.6657 105.9674 109.2691 111.1397 109.2647 103.722 125.8953 107.5404 110.4081 109.6842 110.5569 111.7315 106.9415 108.7484 112.8713 107.5018 112.1964 111.2537 104.132 120.3097 119.6994 119.9907 120.1578 120.1761 119.6654 120.2163 119.8361 119.9463 112.7694 111.5831 111.0191 107.3808 107.1392 106.6303 112.2357 112.9896 110.4628 107.8425 106.1723 106.7594 119.6376 120.1856 120.1713 120.0198 119.8341 120.1457 119.9777 119.8933 120.1285 112.4884 112.4541 110.4951 107.0237 107.0362 107.0257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 5 7 7 7 5 5 5 6 6 6 3 4 8 3 3 4 4 5 5 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 10 10 2 2 9 9 8 8 21 21 8 8 22 22 15 15 16 16 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 2 2 11 17 18 11 17 18 12 19 20 12 19 20 1 1 1 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 21 14 21 15 22 15 22 13 29 13 29 13 30 13 30 9 29 9 29 10 30 10 30 31 32 33 31 32 33 -169.7073 -64.245 -90.2921 30.4064 148.007 158.8028 -80.4987 37.1019 171.5228 -63.2954 50.964 -82.8734 42.3083 156.5678 42.2693 -85.4005 157.3061 -175.266 4.5434 -46.5251 133.2843 72.0691 -108.1215 -60.1714 60.7884 179.586 179.224 -59.8163 58.9813 60.2443 -178.7959 -59.9983 -56.5456 65.6643 -174.8215 177.8784 -59.9117 59.6024 61.6696 -176.1205 -56.6064 179.8822 0.1828 0.0734 -179.6261 -179.8006 -0.2165 0.0094 179.5935 -0.0466 -179.812 179.6544 -0.111 -0.1185 179.6569 -179.7021 0.0733 -0.0621 179.7026 -179.2082 0.5565 0.1444 -179.6305 179.2906 -0.4843 -151.2541 -30.3273 89.1913 29.6045 150.5312 -89.9502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 46745 LenC2= 8413 LenP2D= 25804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.49D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00190 0.00272 0.00419 0.00574 0.00795 0.01552 0.01670 0.01794 0.01844 0.02037 0.02073 0.02087 0.02110 0.02129 0.02142 0.02232 0.04307 0.04565 0.04773 0.05228 0.05462 0.05620 0.05873 0.05902 0.07104 0.07153 0.07295 0.09136 0.09521 0.10801 0.12025 0.12512 0.12730 0.13268 0.14999 0.15771 0.15949 0.15989 0.15995 0.16000 0.16000 0.16000 0.16004 0.16012 0.16022 0.16041 0.16116 0.16269 0.17058 0.18456 0.19002 0.20394 0.21993 0.22244 0.22461 0.23123 0.23821 0.24251 0.24753 0.24987 0.26271 0.28255 0.31057 0.31298 0.32048 0.32668 0.33232 0.33288 0.33434 0.33500 0.33557 0.33617 0.33738 0.33825 0.33843 0.33878 0.33940 0.34048 0.34074 0.34302 0.35061 0.35133 0.35767 0.39658 0.41567 0.41775 0.45104 0.45869 0.46083 0.49779 0.52302 0.86122 RFO step: Lambda=-7.70051030D-08. 1 2 0.00092409 0.00000048 0.00000037 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.48351 3.60694 3.65738 3.12142 3.09028 3.51663 3.56032 2.89072 2.08388 2.08480 2.89177 2.08432 2.08498 2.65162 2.65227 2.66942 2.06905 2.66882 2.06828 2.08583 2.08365 2.08906 2.08627 2.08856 2.08974 2.68304 2.68445 2.86947 2.07179 2.07196 2.08627 2.08631 2.09262 1.63017 1.78626 1.76150 2.05729 1.89163 1.90502 2.00887 1.87077 1.69256 1.84108 1.91489 1.81860 1.84379 1.96316 1.97904 1.93339 1.95606 1.83068 1.75627 1.99548 1.98819 1.91636 2.06030 2.07312 2.14915 2.05820 2.09285 2.13196 2.05859 2.09923 2.12517 1.95421 1.92488 1.90559 1.89977 1.88582 1.89218 1.94598 1.96662 1.90426 1.89563 1.87414 1.87359 2.07216 2.10488 2.10579 2.11439 2.08380 2.08499 2.11382 2.08446 2.08490 1.94797 1.94677 1.93390 1.88759 1.87235 1.87182 2.89209 -1.61140 -1.36185 0.74371 2.78215 3.11886 -1.05875 0.97968 -3.08149 -0.90674 1.08268 -1.40639 0.76837 2.75779 0.88818 -1.45760 2.85843 -2.57730 0.52796 -0.33078 2.77447 1.74658 -1.43135 -1.10385 1.01441 3.09177 -3.11944 -1.00117 1.07618 0.95290 3.07116 -1.13467 -1.00375 1.13314 -3.07086 -3.08401 -0.94712 1.13206 0.97586 3.11274 -1.09126 3.11369 -0.00841 0.01013 -3.11197 -3.11162 0.00886 -0.00833 3.11215 -0.00481 3.13812 3.11682 -0.02343 0.00116 -3.14113 -3.11899 0.02190 -0.00182 3.13843 -3.11531 0.02494 0.00370 -3.13720 3.11717 -0.02372 -2.65342 -0.53972 1.54429 0.51683 2.63052 -1.56865 0.00009 -0.00006 -0.00006 0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00000 0.00003 -0.00008 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00040 -0.00007 0.00017 -0.00007 -0.00026 0.00007 -0.00015 0.00008 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00008 -0.00009 -0.00001 0.00008 0.00032 -0.00014 -0.00018 0.00013 -0.00030 0.00012 0.00002 0.00013 -0.00006 0.00000 -0.00003 -0.00004 0.00013 -0.00010 0.00002 0.00001 0.00006 -0.00013 0.00003 0.00006 -0.00009 0.00006 -0.00002 -0.00004 0.00004 -0.00002 -0.00002 -0.00005 -0.00004 0.00000 0.00000 0.00004 0.00005 0.00002 0.00000 -0.00007 0.00000 0.00006 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00036 0.00036 0.00009 0.00017 0.00016 0.00017 0.00025 0.00023 0.00054 0.00057 0.00040 0.00061 0.00063 0.00047 0.00050 0.00024 0.00031 -0.00086 -0.00082 -0.00076 -0.00072 -0.00105 -0.00101 0.00007 0.00002 0.00005 -0.00010 -0.00015 -0.00012 -0.00001 -0.00006 -0.00003 -0.00083 -0.00081 -0.00086 -0.00080 -0.00079 -0.00084 -0.00068 -0.00067 -0.00072 0.00011 0.00011 0.00006 0.00006 -0.00013 -0.00023 -0.00008 -0.00018 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00005 0.00015 0.00016 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00042 0.00044 0.00045 0.00044 0.00045 0.00046 0.00018 -0.00021 -0.00012 0.00005 -0.00001 -0.00007 0.00005 -0.00008 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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-0.00033 -0.00054 -0.00054 -0.00051 -0.00072 0.00034 0.00017 0.00027 -0.00063 -0.00046 -0.00054 -0.00037 -0.00086 -0.00069 0.00017 0.00012 0.00014 -0.00008 -0.00013 -0.00011 0.00021 0.00016 0.00018 -0.00141 -0.00139 -0.00147 -0.00134 -0.00131 -0.00139 -0.00122 -0.00120 -0.00127 0.00001 0.00010 -0.00017 -0.00009 0.00002 -0.00016 0.00021 0.00003 0.00009 0.00017 0.00000 0.00008 -0.00016 -0.00013 0.00003 0.00005 -0.00005 -0.00013 0.00001 -0.00007 0.00008 0.00006 0.00003 0.00000 0.00158 0.00159 0.00162 0.00164 0.00164 0.00168 3.48409 3.60667 3.65743 3.12139 3.09001 3.51663 3.56022 2.89072 2.08389 2.08480 2.89176 2.08434 2.08499 2.65164 2.65227 2.66941 2.06906 2.66880 2.06828 2.08583 2.08364 2.08905 2.08624 2.08857 2.08974 2.68304 2.68448 2.86946 2.07178 2.07196 2.08628 2.08630 2.09263 1.63004 1.78621 1.76136 2.05725 1.89202 1.90504 2.00870 1.87097 1.69207 1.84111 1.91500 1.81878 1.84383 1.96310 1.97891 1.93329 1.95618 1.83053 1.75631 1.99553 1.98827 1.91620 2.06026 2.07321 2.14911 2.05824 2.09281 2.13197 2.05861 2.09925 2.12512 1.95417 1.92484 1.90555 1.89979 1.88589 1.89223 1.94602 1.96667 1.90420 1.89560 1.87420 1.87354 2.07215 2.10494 2.10574 2.11439 2.08379 2.08501 2.11383 2.08446 2.08489 1.94795 1.94679 1.93390 1.88760 1.87233 1.87183 2.89276 -1.61090 -1.36239 0.74327 2.78169 3.11842 -1.05911 0.97932 -3.08185 -0.90706 1.08215 -1.40693 0.76786 2.75707 0.88852 -1.45743 2.85870 -2.57793 0.52750 -0.33132 2.77410 1.74572 -1.43204 -1.10368 1.01453 3.09191 -3.11952 -1.00130 1.07607 0.95311 3.07133 -1.13448 -1.00516 1.13175 -3.07233 -3.08535 -0.94844 1.13067 0.97463 3.11155 -1.09253 3.11370 -0.00831 0.00996 -3.11206 -3.11160 0.00870 -0.00812 3.11218 -0.00472 3.13829 3.11682 -0.02335 0.00101 -3.14126 -3.11896 0.02195 -0.00187 3.13830 -3.11530 0.02487 0.00378 -3.13714 3.11720 -0.02372 -2.65184 -0.53814 1.54591 0.51846 2.63216 -1.56698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.004046 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.511321e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 2 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 5 6 7 3 4 5 8 11 17 18 12 19 20 9 10 14 21 15 22 23 24 25 26 27 28 14 15 16 29 30 31 32 33 1.8434 1.9087 1.9354 1.6518 1.6353 1.8609 1.884 1.5297 1.1027 1.1032 1.5303 1.103 1.1033 1.4032 1.4035 1.4126 1.0949 1.4123 1.0945 1.1038 1.1026 1.1055 1.104 1.1052 1.1058 1.4198 1.4206 1.5185 1.0963 1.0964 1.104 1.104 1.1074 -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|-DE/DX = 0.0|-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 5 5 6 3 3 3 4 4 5 1 1 1 1 11 11 17 1 1 1 12 12 19 2 2 9 8 8 14 8 8 15 6 6 6 23 23 24 7 7 7 26 26 27 14 14 15 9 9 13 10 10 13 13 13 13 31 31 32 1 1 1 2 2 2 2 2 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 7 7 4 5 8 5 8 8 2 11 17 18 17 18 18 12 19 20 19 20 20 9 10 10 14 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 16 16 13 29 29 13 30 30 31 32 33 32 33 33 93.4021 102.3449 100.9264 117.8741 108.3824 109.1495 115.0995 107.187 96.9765 105.4859 109.7151 104.1981 105.6413 112.4807 113.3909 110.7749 112.0743 104.8901 100.6266 114.3328 113.9146 109.7994 118.0466 118.781 123.1375 117.9264 119.9114 122.1524 117.9485 120.2769 121.7631 111.9679 110.2878 109.1825 108.849 108.0498 108.4137 111.4967 112.679 109.106 108.6117 107.3804 107.3489 118.7263 120.601 120.6529 121.1459 119.3931 119.4609 121.1131 119.4309 119.456 111.6105 111.542 110.8045 108.151 107.278 107.2471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 5 5 5 7 7 7 5 5 5 6 6 6 3 4 8 3 3 4 4 5 5 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 10 10 2 2 9 9 8 8 21 21 8 8 22 22 15 15 16 16 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 2 2 11 17 18 11 17 18 12 19 20 12 19 20 1 1 1 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 21 14 21 15 22 15 22 13 29 13 29 13 30 13 30 9 29 9 29 10 30 10 30 31 32 33 31 32 165.7044 -92.3263 -78.0285 42.6117 159.4054 178.6977 -60.6622 56.1316 -176.5566 -51.9522 62.0332 -80.5801 44.0243 158.0097 50.8891 -83.5144 163.7762 -147.6682 30.2499 -18.9526 158.9655 100.0717 -82.0102 -63.2459 58.1216 177.1453 -178.7306 -57.363 61.6607 54.5971 175.9646 -65.0116 -57.5105 64.9241 -175.9473 -176.7008 -54.2662 64.8624 55.9124 178.347 -62.5244 178.4011 -0.4819 0.5803 -178.3027 -178.2828 0.5076 -0.4772 178.3133 -0.2758 179.801 178.5806 -1.3426 0.0666 -179.9736 -178.7049 1.255 -0.1043 179.8188 -178.494 1.4291 0.2118 -179.748 178.6006 -1.3592 -152.0296 -30.924 88.4812 29.6119 150.7175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.25319999999988 AuxInfo=1/0/N:11,12,16,6,7,14,15,9,10,13,8,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1,15.3/rA:33S3SO1O1N2CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1;s1;s2;s8;s8;s6;s7;;s9s13;s10s13;s13;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920493 0.000000 3.173453 1.473705 0.000000 3.618335 1.453200 2.491148 0.000000 1.616957 1.662235 2.506507 2.572378 0.000000 1.827691 4.295433 4.719959 5.075179 2.663888 0.000000 1.816379 3.563312 3.028548 4.580189 2.778112 2.810480 0.000000 4.210600 1.730373 2.617070 2.601012 2.668669 5.124092 4.734379 0.000000 4.913250 2.717853 3.907953 3.091426 3.297128 5.548922 5.776266 1.397220 0.000000 5.009814 2.710424 2.916602 3.750511 3.638717 5.865014 5.062962 1.398168 2.420763 0.000000 2.702050 4.978237 5.688918 5.402715 3.371235 1.514127 4.120062 5.814531 5.941138 6.782896 0.000000 2.710944 4.894888 4.283751 5.702546 4.075249 3.412948 1.511619 6.203025 7.219924 6.547895 4.532247 0.000000 6.734533 4.531875 5.203138 5.197417 5.187365 7.187566 7.129026 2.801522 2.426487 2.425667 7.825394 8.640288 0.000000 6.156893 4.016468 5.036375 4.432108 4.552922 6.591270 6.894780 2.421541 1.396716 2.797796 6.996275 8.377059 1.404867 0.000000 6.234361 4.010786 4.309053 4.915250 4.806890 6.860838 6.306870 2.421958 2.798855 1.395428 7.726728 7.802925 1.405800 2.429652 0.000000 8.159174 6.025208 6.653012 6.647191 6.627430 8.470814 8.512787 4.294878 3.794656 3.793698 9.078119 10.022862 1.493421 2.512723 2.513344 0.000000 2.447079 4.258446 4.756092 5.214839 2.671745 1.110225 3.193838 4.712528 5.059937 5.336048 2.169268 4.077527 6.447337 5.936731 6.175310 7.645075 0.000000 2.432782 5.112223 5.281354 5.958293 3.564229 1.103955 2.788540 5.990805 6.533579 6.583215 2.179240 2.972580 8.027458 7.544172 7.587768 9.286315 1.779215 0.000000 2.464277 3.932035 3.421467 5.155068 3.084105 2.876156 1.102855 4.738224 5.769483 4.855921 4.356598 2.181945 6.814598 6.727441 5.959770 8.108610 2.910031 2.754056 0.000000 2.406127 3.123819 2.196765 4.142016 2.909741 3.761948 1.123661 4.341000 5.542384 4.540342 5.000411 2.186103 6.797343 6.661289 5.850475 8.200904 4.040614 3.884394 1.756143 0.000000 4.763024 2.873318 4.272833 2.846962 3.221395 5.361758 5.930444 2.165034 1.094452 3.414035 5.484320 7.281894 3.416699 2.159118 3.893293 4.670261 5.002633 6.418934 6.060736 5.800458 0.000000 4.933498 2.854925 2.479401 4.013518 3.816614 5.927548 4.617272 2.164090 3.413651 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0.000000 7.443038 5.001093 6.191275 5.052394 5.660267 8.072456 8.277237 3.408634 2.171999 3.929286 7.973759 9.779317 2.179214 1.096343 3.438060 2.754775 7.659373 9.143749 8.091071 7.862716 2.533604 5.023329 8.575188 6.964222 8.545059 10.069476 10.277850 10.326496 0.000000 6.962469 5.012006 5.184315 6.197945 5.446015 7.782493 6.695624 3.409254 3.929848 2.172198 8.482360 8.127365 2.179906 3.437987 1.096432 2.756533 7.102713 8.589190 6.279660 6.086907 5.024120 2.527384 9.246237 7.858061 9.093364 8.650524 8.801652 8.220389 4.344698 0.000000 8.784176 6.704180 7.285870 7.545625 7.050791 9.326089 8.829806 4.845298 4.619091 4.110723 9.739042 10.318831 2.181593 3.431261 2.717488 1.104008 8.575833 10.244697 8.329064 8.345262 5.586535 4.834495 10.569213 8.950590 10.200948 10.870281 10.877471 10.507337 3.755045 2.509319 0.000000 8.939091 6.699604 7.603485 7.185899 7.113497 9.417420 9.360118 4.843881 4.112483 4.615226 9.550482 10.887610 2.180756 2.720175 3.427757 1.104030 8.759888 10.430854 8.941957 8.932021 4.842837 5.578291 10.325007 8.630714 9.992105 11.358278 11.391054 11.241589 2.515848 3.749916 1.788049 0.000000 9.156975 6.656873 7.232763 7.204487 7.425500 9.947459 9.375052 4.815688 4.340716 4.348954 10.248512 10.867756 2.174037 3.072252 3.083534 1.107368 9.350657 10.912681 9.065167 8.760412 5.185267 5.193427 10.950438 9.378657 10.831447 11.260991 11.519652 11.118406 3.174578 3.193200 1.780816 1.780482 0.000000 0.7424940 0.2000695 0.1933062 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= 197 198 198 198 198 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 46745 LenC2= 8285 LenP2D= 25145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.69D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 199 199 199 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1428.64744472157 -1428.64034071691 0.007104004658 -1429.07779455812 -0.437453841207 -1426.19646021646 2.881334341664 -1429.08703153260 -2.890571316139 -1429.30684164183 -0.219810109237 -1429.35559304272 -0.048751400891 -1429.36103484696 -0.005441804236 -1429.36199177659 -0.000956929628 -1429.36207741551 -0.000085638919 -1429.36207993680 -0.000002521291 -1429.36201974909 0.000060187704 -1429.36201976463 -0.000000015537 -1429.36202003053 -0.000000265902 -1429.36202014951 -0.000000118977 -1429.36202018333 -0.000000033824 -1429.36202018403 -0.000000000699 -1429.36202018426 -0.000000000227 -1429.36202018424 0.000000000019 -1429.36202018422 0.000000000025 -1429.36202018 20 1.426240406151e+03 -6.201222832562e+03 1.928688141193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.17461467e-01 1.53315354e+00 -2.21141477e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.051339670 -0.014788342 0.025560878 -0.002364311 0.074480015 -0.061774370 -0.039755595 -0.146484571 -0.069866612 0.010022412 0.002062458 0.182001092 0.051692271 0.065396092 -0.019465697 0.000906559 0.027564436 -0.020687388 0.002193922 -0.043468803 -0.027881809 0.046251703 0.017496721 -0.022753630 -0.005455784 0.009676655 0.013268800 -0.010178458 -0.014460130 -0.007617526 -0.000296086 0.013110279 0.007572453 -0.012810309 -0.007603630 -0.003490565 0.005861954 0.002008744 -0.004776501 -0.001855527 -0.000577252 0.001183086 0.000331556 0.000708294 0.001924355 0.011217406 0.002821977 -0.004044466 0.001395174 -0.008740433 0.005807500 -0.002135410 -0.005362384 0.003425389 0.001313590 0.008456176 0.001061811 -0.004517191 0.013209534 0.003526338 -0.001619109 -0.000696922 0.000629551 -0.001633549 0.001072140 0.001531824 -0.004104166 -0.002251366 0.001762330 0.002084012 -0.001586003 0.000010677 -0.000701638 0.002698414 -0.003500430 -0.000359646 -0.000136967 0.003849038 -0.003768031 0.005162106 -0.002034488 0.000493196 -0.001456700 -0.002474072 0.002767411 0.004451673 0.001608825 0.002487839 -0.002694646 -0.004130919 -0.000128364 -0.002296895 -0.003504055 0.000233707 0.003860774 0.001514628 0.003770130 -0.001631443 0.001763953 0.182001092 0.030187154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1429.46842466709 -1429.46848021568 -0.000055548591 -1429.46847857912 0.000001636559 -1429.46848041311 -0.000001833986 -1429.46848075692 -0.000000343812 -1429.46848078060 -0.000000023686 -1429.46848078361 -0.000000003002 -1429.46848078363 -0.000000000022 -1429.46848078376 -0.000000000129 -1429.46848078378 -0.000000000018 -1429.46848078 10 1.424147897439e+03 -6.080483114190e+03 1.870190720514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 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 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 -88.264886 -88.183692 -18.730735 -18.730330 -14.007098 -9.964092 -9.946112 -9.938176 -9.926601 -9.919167 -9.919016 -9.917178 -9.913132 -9.912358 -9.912339 -9.898134 -7.855911 -7.781855 -5.875358 -5.874385 -5.873210 -5.801452 -5.801148 -5.794620 -0.935901 -0.839496 -0.817337 -0.791331 -0.731143 -0.721652 -0.712328 -0.685224 -0.662181 -0.630691 -0.587846 -0.580039 -0.559027 -0.546095 -0.518584 -0.464471 -0.446598 -0.437390 -0.427815 -0.425579 -0.411986 -0.407684 -0.390135 -0.383977 -0.381917 -0.378079 -0.374368 -0.372007 -0.366847 -0.346513 -0.344741 -0.339173 -0.327639 -0.325485 -0.323110 -0.315730 -0.307735 -0.277016 -0.235194 -0.230530 -0.219663 -0.216149 -0.207699 -0.203694 -0.176570 -0.067076 -0.055197 -0.046127 -0.045501 -0.030575 -0.021576 0.009950 0.040189 0.047359 0.060461 0.082486 0.088579 0.093120 0.096516 0.110841 0.124000 0.126850 0.135619 0.143098 0.146327 0.150684 0.153797 0.157755 0.159453 0.166611 0.169208 0.173403 0.177147 0.179650 0.191276 0.198807 0.218049 0.231196 0.242162 0.243985 0.254303 0.258984 0.265870 0.271241 0.272821 0.282994 0.287480 0.290393 0.294321 0.315868 0.326386 0.332755 0.338983 0.347101 0.363098 0.369087 0.374995 0.387355 0.392897 0.397153 0.405190 0.408518 0.417658 0.429431 0.433235 0.445406 0.472211 0.489001 0.493379 0.523423 0.539689 0.545116 0.564902 0.602424 0.617474 0.621398 0.625319 0.631908 0.657573 0.671766 0.689600 0.720007 0.733289 0.738463 0.742715 0.781858 0.801830 0.828255 0.841241 0.851762 0.867334 0.883313 0.888843 0.899021 0.901094 0.934359 0.950836 0.981231 0.982833 1.001866 1.010941 1.019728 1.030816 1.039013 1.046947 1.073064 1.076127 1.080314 1.088249 1.100146 1.121059 1.153360 1.168651 1.180316 1.220330 1.263168 1.265822 1.281496 1.344493 1.407297 1.448239 1.556018 5.068013 5.087738 5.125394 5.142297 5.203536 5.229800 7.371456 7.469831 22.291689 22.467958 22.496137 22.524334 22.567962 22.606486 22.609306 22.616584 22.650433 22.693187 22.776361 31.393490 41.445210 41.477894 191.607932 191.727794 121.098232 121.096341 29.119273 29.119908 22.049381 15.957141 15.956561 15.953356 15.956826 15.954717 15.957410 15.954647 15.955095 15.955094 15.956991 15.956064 18.407298 18.396908 17.470986 17.474741 17.476390 17.461810 17.462777 17.472288 2.550019 2.820985 2.031098 1.528719 1.886374 1.395188 1.583999 1.621469 1.967811 1.627221 1.421761 1.984041 1.460523 1.832324 1.702453 1.385099 1.428089 1.064651 1.112240 1.300415 1.569762 1.461488 1.467547 1.180004 1.417968 1.105415 1.298350 1.271021 2.305703 1.153957 1.280899 1.123795 1.553502 1.292634 1.177727 1.643767 1.363487 2.072583 1.165040 1.270651 2.135951 2.057141 2.274974 2.132165 1.973703 2.150352 3.028421 1.845624 1.499932 1.983032 2.412099 2.710631 2.643000 2.894121 1.152652 1.162304 1.271620 1.240758 1.519405 1.264797 1.132460 1.066504 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74115 1.22717 0.98015 1.00474 1.11053 0.84403 1.79534 1.79414 1.80196 0.21082 0.21087 0.21007 0.66377 0.65140 0.74660 0.43075 0.41739 0.65286 0.74107 1.22733 0.97826 1.00481 1.14492 0.58922 1.79776 1.79624 1.79614 0.20993 0.20878 0.20883 0.69886 0.69366 0.69163 0.55030 0.38159 0.38739 1.13284 0.85899 0.97239 1.01490 1.18845 0.86048 1.21515 0.50969 0.31678 0.51134 1.13286 0.85893 0.97764 1.01269 1.22774 1.18431 0.84921 0.50959 0.48566 0.30502 1.16073 0.82954 0.92705 1.05350 0.65720 0.97382 0.98048 0.15881 0.40973 0.43166 1.17441 0.81415 0.73085 0.73692 0.94028 0.78461 0.89471 0.21924 0.08243 0.15939 1.17441 0.81413 0.72918 0.74702 0.91789 0.86334 0.83625 0.12872 0.18873 0.15412 1.17445 0.81391 0.75012 0.57478 0.79941 0.88057 0.89082 -0.02232 0.12740 0.04823 1.17440 0.81404 0.75659 0.53877 0.89193 0.82110 0.89765 -0.00594 0.16017 0.20376 1.17440 0.81405 0.75690 0.52787 0.91382 0.83846 0.85796 0.08458 0.19012 0.07396 1.17421 0.81440 0.72401 0.68904 0.95431 0.86675 0.89801 0.22359 0.13127 0.16210 1.17422 0.81443 0.72419 0.67913 0.86079 0.91866 0.93640 0.11024 0.19747 0.22845 1.17446 0.81406 0.76206 0.38553 0.88696 0.81577 0.85839 -0.08862 0.01786 -0.07891 1.17440 0.81406 0.75281 0.54785 0.90133 0.84063 0.86771 0.13475 0.21869 0.11346 1.17440 0.81407 0.75286 0.54598 0.89242 0.83413 0.88318 0.06491 0.18572 0.22227 1.17419 0.81433 0.72361 0.73161 0.87911 0.92971 0.92385 0.15618 0.23901 0.23094 0.50490 0.20482 0.50946 0.23928 0.50726 0.23324 0.49880 0.17540 0.50674 0.20754 0.50914 0.22142 0.50785 0.26291 0.50338 0.22183 0.50633 0.26560 0.50689 0.24864 0.51012 0.27474 0.50513 0.25148 0.51498 0.24624 0.51517 0.24786 0.50982 0.26403 0.50963 0.26283 0.50600 0.25276 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 S S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.506262 0.893281 -0.581022 -0.543647 -0.582534 -0.537000 -0.553791 -0.037362 -0.252468 -0.232116 -0.637683 -0.643979 0.452440 -0.365701 -0.369941 -0.802543 0.290277 0.251261 0.259502 0.325800 0.285728 0.269440 0.229240 0.274792 0.228075 0.244471 0.215149 0.243382 0.238785 0.236970 0.226155 0.227534 0.241240 0.00000 -1.02529825e+00 1.14225368e+00 -2.48110701e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6060 2.9033 -6.3063 7.4156 -68.9093 -111.5596 -119.4681 -3.2974 7.4688 7.4439 31.0697 -11.5806 -19.4891 -3.2974 7.4688 7.4439 53.2510 -1.8780 -64.7233 12.8197 17.0255 -44.2581 37.7314 -10.0007 -17.1812 4.8273 -5455.9995 -1107.1882 -1030.1378 69.7571 22.4978 14.6456 -41.9586 -5.6420 -47.4969 -1109.6032 -1137.4293 -329.8977 21.6030 24.1693 20.0633 0 -1429.4684808 9.411E-9 2.487E-5 23.0995809,-8.609891,-14.48969,-2.4515509,5.5528908,5.5343223 C01 [X(C11H17N1O2S2)] -1.0252982 1.1422537 -2.481107 @ -0.000113437 -0.000015522 -0.000059529 -0.000009274 -0.000005260 0.000046145 -0.000001947 -0.000010285 0.000020200 -0.000010901 -0.000014873 -0.000044573 0.000116271 0.000047716 -0.000003675 0.000044686 -0.000078248 0.000051380 -0.000024978 0.000050976 0.000066582 0.000003835 -0.000011968 -0.000034468 0.000005071 0.000015324 -0.000001935 -0.000006903 0.000021864 0.000009692 -0.000008954 0.000015139 -0.000007492 0.000002560 -0.000006107 0.000000946 0.000002284 0.000012554 0.000007335 -0.000007570 0.000004779 -0.000010866 0.000003219 -0.000018013 0.000006028 -0.000004435 -0.000000965 0.000000628 -0.000003896 0.000015166 -0.000012506 0.000000682 0.000013222 -0.000004402 0.000013690 -0.000004877 -0.000005632 0.000008124 -0.000003473 -0.000010185 -0.000007015 -0.000001457 0.000001805 0.000005345 -0.000001988 -0.000005583 0.000002583 -0.000004704 -0.000001475 -0.000003119 -0.000005138 -0.000002718 0.000000873 -0.000005431 -0.000004776 0.000000137 0.000000863 -0.000006570 -0.000004343 -0.000002118 0.000003931 0.000001803 0.000009362 -0.000005012 -0.000001589 -0.000006077 0.000003908 0.000000366 -0.000002752 0.000002748 -0.000002547 0.000006774 0.000000016 0.000002130 -0.000007359 0.000007812 -0.000002749 -0.000007125 -0.000007760 242.25319999999988 AuxInfo=1/0/N:11,12,16,6,7,14,15,9,10,13,8,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1,15.3/rA:33S3SO1O1N2CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1;s1;s2;s8;s8;s6;s7;;s9s13;s10s13;s13;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000257583 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H17NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.25319999999988 0 1 AuxInfo=1/0/N:11,12,16,6,7,14,15,9,10,13,8,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1,15.3/rA:33S3SO1O1N2CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1;s1;s2;s8;s8;s6;s7;;s9s13;s10s13;s13;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26937.inp" -scrdir="/scratch/" chk=000257583-Freq.chk nprocshared=4 mem=3GB #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 000257583 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 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000297 0.000057 0.149336 0.030056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.834959e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.6760325801 210 476 210 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.25319999999988 AuxInfo=1/0/N:11,12,16,6,7,14,15,9,10,13,8,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1,15.3/rA:33S3SO1O1N2CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1;s1;s2;s8;s8;s6;s7;;s9s13;s10s13;s13;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.948386 0.000000 3.218642 1.651782 0.000000 3.746669 1.635308 2.815737 0.000000 1.843394 1.860923 2.851339 2.952804 0.000000 1.908710 4.414597 4.994401 5.107604 2.731095 0.000000 1.935403 3.827628 3.341588 5.067928 2.944387 2.964689 0.000000 4.438390 1.884041 2.884389 2.836310 2.804345 5.516922 5.012573 0.000000 5.375662 2.829230 4.093308 3.078560 3.663005 6.248336 6.237575 1.403176 0.000000 4.995276 2.840025 3.201855 4.098950 3.471930 6.033798 5.044068 1.403522 2.468179 0.000000 2.820122 4.811517 5.739372 5.056946 3.283656 1.529703 4.353108 5.883581 6.302764 6.667417 0.000000 2.883317 5.158405 4.494307 6.213119 4.334574 3.592115 1.530260 6.493306 7.709516 6.528355 4.960010 0.000000 7.039393 4.687833 5.450675 5.389540 5.276527 7.776698 7.365009 2.804218 2.466971 2.466948 8.088348 8.882323 0.000000 6.617795 4.144600 5.233864 4.470817 4.832604 7.350409 7.306619 2.412659 1.412594 2.832944 7.425075 8.816682 1.419806 0.000000 6.316313 4.151799 4.577024 5.218846 4.691620 7.171797 6.329367 2.412964 2.833419 1.412278 7.735070 7.815920 1.420552 2.443884 0.000000 8.508759 6.205724 6.913807 6.851315 6.732784 9.140091 8.757169 4.322467 3.856845 3.857318 9.429526 10.270155 1.518456 2.552747 2.554047 0.000000 2.427289 4.458476 5.080718 5.382054 2.621265 1.102741 3.040666 5.212152 5.960043 5.552332 2.201374 3.907064 7.199021 6.912732 6.569300 8.485240 0.000000 2.448624 5.265756 5.594246 5.977364 3.679200 1.103227 3.018286 6.466223 7.282851 6.886799 2.212933 3.156653 8.752106 8.390504 8.053585 10.112243 1.815538 0.000000 2.461591 4.160919 3.892830 5.537671 2.973282 2.904354 1.102975 4.986264 6.189702 4.848516 4.375188 2.224668 7.053195 7.116766 6.000003 8.363510 2.586315 3.024165 0.000000 2.398054 3.338619 2.471995 4.672165 3.000523 3.835407 1.103323 4.486065 5.799806 4.422596 5.097281 2.219879 6.845903 6.850060 5.743310 8.243912 3.867181 4.043115 1.805076 0.000000 5.357893 2.923496 4.373626 2.593051 3.777283 6.197549 6.515869 2.167925 1.094892 3.448256 6.014228 7.918390 3.469696 2.200084 3.927753 4.750704 6.065174 7.251020 6.578067 6.152752 0.000000 4.673304 2.948260 2.784085 4.430694 3.451630 5.817442 4.343680 2.171807 3.450435 1.094485 6.673861 5.765412 3.466966 3.927027 2.195401 4.747476 5.347120 6.541542 4.161691 3.631102 4.335039 0.000000 3.051300 5.123904 5.960032 5.116347 3.866615 2.195803 4.698876 6.431049 6.834948 7.313521 1.103772 5.084010 8.803956 8.051646 8.458586 10.191896 3.124315 2.557224 4.949669 5.410148 6.424860 7.296954 0.000000 2.977929 4.239236 5.421137 4.359968 2.834757 2.173806 4.661048 5.133951 5.381555 6.038633 1.102621 5.529704 7.244918 6.483102 7.033895 8.568787 2.533226 3.115547 4.653144 5.222562 5.029437 6.207062 1.794570 0.000000 3.808114 5.799757 6.757491 6.070407 4.170484 2.161800 5.125960 6.698546 7.041145 7.418919 1.105484 5.639203 8.688391 8.055273 8.385567 9.947323 2.544745 2.579812 4.983991 5.960800 6.770409 7.449457 1.787889 1.791070 0.000000 3.062647 5.212133 4.435499 6.053445 4.674645 4.068935 2.190590 6.750829 7.934967 6.918495 5.241838 1.104005 9.296807 9.129708 8.270711 10.732978 4.597819 3.653093 3.136098 2.566205 8.043513 6.185935 5.145554 5.797453 6.021260 0.000000 3.147826 5.798987 5.373247 6.772402 4.690219 3.250757 2.206219 7.117681 8.252547 7.217046 4.587423 1.105218 9.473243 9.358558 8.469487 10.846966 3.628143 2.523324 2.581689 3.144992 8.404477 6.525430 4.702115 5.334040 5.100151 1.794205 0.000000 3.861293 5.826949 4.953842 7.008279 5.105566 4.539196 2.161568 7.003463 8.297881 6.830261 5.972840 1.105843 9.225873 9.316178 8.050666 10.551344 4.682374 4.080633 2.591646 2.570959 8.618672 5.946506 6.160049 6.523451 6.594692 1.780756 1.781374 0.000000 7.443038 5.001094 6.191275 5.052394 5.660268 8.072456 8.277237 3.408634 2.171999 3.929287 7.973759 9.779317 2.179215 1.096343 3.438060 2.754775 7.659373 9.143749 8.091071 7.862717 2.533604 5.023330 8.575188 6.964223 8.545059 10.069476 10.277851 10.326496 0.000000 6.962470 5.012006 5.184315 6.197945 5.446016 7.782493 6.695624 3.409255 3.929848 2.172198 8.482360 8.127365 2.179905 3.437987 1.096433 2.756533 7.102713 8.589190 6.279661 6.086908 5.024120 2.527385 9.246237 7.858061 9.093365 8.650524 8.801653 8.220389 4.344698 0.000000 8.784176 6.704180 7.285870 7.545625 7.050791 9.326090 8.829806 4.845299 4.619091 4.110723 9.739042 10.318831 2.181593 3.431261 2.717488 1.104007 8.575833 10.244697 8.329064 8.345263 5.586535 4.834495 10.569213 8.950591 10.200948 10.870280 10.877472 10.507336 3.755045 2.509319 0.000000 8.939091 6.699604 7.603485 7.185899 7.113497 9.417421 9.360118 4.843881 4.112482 4.615226 9.550481 10.887609 2.180756 2.720175 3.427756 1.104029 8.759889 10.430854 8.941957 8.932021 4.842837 5.578291 10.325006 8.630714 9.992105 11.358278 11.391054 11.241588 2.515848 3.749915 1.788048 0.000000 9.156976 6.656873 7.232763 7.204487 7.425500 9.947459 9.375052 4.815688 4.340716 4.348954 10.248512 10.867755 2.174037 3.072252 3.083533 1.107368 9.350658 10.912681 9.065167 8.760412 5.185267 5.193427 10.950438 9.378657 10.831447 11.260991 11.519652 11.118405 3.174578 3.193200 1.780816 1.780481 0.000000 C11H17NO2S2 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 0 242.25319999999988 AuxInfo=1/0/N:11,12,16,6,7,14,15,9,10,13,8,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1,15.3/rA:33S3SO1O1N2CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1;s1;s2;s8;s8;s6;s7;;s9s13;s10s13;s13;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7424941 0.2000695 0.1933062 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= 9591 NPrTT= 46745 LenC2= 8285 LenP2D= 25145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.69D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1428.70857852163 -1427.61917830204 1.089400219591 -1426.34886612612 1.270312175918 -1429.00139826486 -2.652532138738 -1429.34985161640 -0.348453351543 -1429.34259757039 0.007254046010 -1429.42746304621 -0.084865475821 -1429.46529004861 -0.037827002403 -1429.46793655640 -0.002646507789 -1429.46840188770 -0.000465331296 -1429.46844757319 -0.000045685494 -1429.46846127142 -0.000013698232 -1429.46852287946 -0.000061608032 -1429.46852296147 -0.000000082014 -1429.46852290611 0.000000055357 -1429.46852315604 -0.000000249924 -1429.46852325558 -0.000000099543 -1429.46852326194 -0.000000006363 -1429.46852326221 -0.000000000267 -1429.46852326224 -0.000000000035 -1429.46852326223 0.000000000010 -1429.46852326 21 1.424147684878e+03 -6.080482688525e+03 1.870190447805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139786. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 4.05D+02 9.07D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 2.40D+02 3.81D+00. 99 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 6.57D-01 1.35D-01. 99 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 2.91D-04 1.74D-03. 67 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 2.89D-08 1.62D-05. 7 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 1.75D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 5.38D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 473 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.718 11.875 172.365 -2.521 10.799 138.295 397.834 42.481 384.891 -13.044 35.015 301.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1760.100S 2018-02-23T00:32:24.000+01:00 -88.26490 -88.18369 -18.73074 -18.73036 -14.00713 -9.96409 -9.94611 -9.93817 -9.92660 -9.91916 -9.91902 -9.91718 -9.91313 -9.91235 -9.91234 -9.89813 -7.85592 -7.78185 -5.87537 -5.87440 -5.87322 -5.80145 -5.80115 -5.79462 -0.93591 -0.83951 -0.81734 -0.79133 -0.73115 -0.72165 -0.71233 -0.68522 -0.66218 -0.63069 -0.58785 -0.58004 -0.55903 -0.54610 -0.51858 -0.46448 -0.44660 -0.43739 -0.42781 -0.42558 -0.41198 -0.40769 -0.39014 -0.38397 -0.38192 -0.37808 -0.37437 -0.37201 -0.36685 -0.34651 -0.34474 -0.33917 -0.32764 -0.32548 -0.32310 -0.31573 -0.30773 -0.27702 -0.23520 -0.23053 -0.21967 -0.21617 -0.20771 -0.20370 -0.17658 -0.06709 -0.05520 -0.04613 -0.04550 -0.03057 -0.02158 0.00995 0.04019 0.04734 0.06046 0.08247 0.08858 0.09312 0.09652 0.11084 0.12400 0.12684 0.13562 0.14310 0.14633 0.15068 0.15380 0.15776 0.15945 0.16661 0.16921 0.17341 0.17716 0.17965 0.19128 0.19881 0.21804 0.23119 0.24216 0.24399 0.25430 0.25896 0.26587 0.27125 0.27281 0.28300 0.28749 0.29042 0.29433 0.31586 0.32640 0.33274 0.33899 0.34709 0.36308 0.36911 0.37500 0.38735 0.39294 0.39713 0.40520 0.40848 0.41768 0.42944 0.43329 0.44540 0.47222 0.48901 0.49339 0.52343 0.53970 0.54510 0.56484 0.60239 0.61748 0.62139 0.62530 0.63190 0.65746 0.67176 0.68962 0.72002 0.73329 0.73848 0.74270 0.78188 0.80183 0.82827 0.84123 0.85175 0.86733 0.88332 0.88884 0.89903 0.90110 0.93437 0.95085 0.98124 0.98282 1.00185 1.01094 1.01971 1.03081 1.03899 1.04695 1.07307 1.07613 1.08031 1.08825 1.10014 1.12107 1.15336 1.16865 1.18032 1.22034 1.26316 1.26581 1.28150 1.34449 1.40729 1.44824 1.55602 5.06799 5.08773 5.12538 5.14228 5.20354 5.22981 7.37144 7.46983 22.29169 22.46796 22.49614 22.52433 22.56796 22.60648 22.60930 22.61658 22.65043 22.69319 22.77636 31.39346 41.44519 41.47788 191.60792 191.72779 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 S S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.506376 0.893076 -0.580935 -0.543643 -0.582530 -0.536927 -0.553890 -0.037453 -0.252187 -0.232128 -0.637647 -0.644031 0.452498 -0.365783 -0.369968 -0.802532 0.290257 0.251247 0.259508 0.325839 0.285671 0.269402 0.229225 0.274781 0.228061 0.244474 0.215157 0.243386 0.238792 0.236965 0.226165 0.227537 0.241241 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 S S O O N C C C C C C C C C C C 0.506376 0.893076 -0.580935 -0.543643 -0.582530 0.004576 0.031456 -0.037453 0.033483 0.037274 0.094419 0.058986 0.452498 -0.126991 -0.133003 -0.107589 0.00000 -1.07426235e+00 -1.70082159e-01 -2.70704306e+00 2.58718386e+02 1.18751921e+01 1.72364631e+02 -2.52059868e+00 1.07986587e+01 1.38295490e+02 -3.3414 -0.0023 -0.0019 -0.0011 5.6792 10.9844 16.1933 19.4796 24.3945 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7953 19.0910 24.1302 34.9662 42.9548 66.0976 71.8153 113.5485 128.2993 137.4353 153.1857 160.6622 183.3802 219.0415 229.5079 246.9707 259.9956 289.8558 304.8524 335.0463 354.8070 374.9592 391.9645 408.2498 465.3716 498.3959 552.5124 565.0023 584.8589 596.5358 623.4199 626.4613 711.8694 770.6394 773.0067 780.3096 792.4361 825.9569 850.2611 903.9434 958.5593 980.2379 980.7460 985.0980 989.6686 998.0538 1038.9727 1048.5857 1058.1807 1059.7945 1062.2116 1089.9479 1115.7319 1181.7733 1218.1833 1228.4477 1244.3613 1269.0648 1283.3225 1294.0866 1381.6171 1391.3467 1394.7044 1395.8549 1397.7369 1426.3598 1447.6647 1463.5049 1471.9031 1471.9286 1473.6197 1474.8572 1476.0911 1485.7531 1596.5861 1598.7505 2978.6866 2985.6257 2994.2983 3026.4034 3028.2997 3060.7027 3073.9536 3086.8012 3088.1741 3088.9913 3100.5490 3117.1969 3122.3791 3130.1064 3132.3202 3159.8930 3163.2043 1.0386 3.9796 3.5316 4.1345 3.1518 2.8849 3.0901 3.3237 4.8706 3.5377 3.7794 3.0640 2.1685 7.6707 1.3193 1.8975 3.3812 4.5584 4.7938 3.7879 3.8140 7.1716 5.7381 2.8705 8.0814 3.4715 5.1142 6.5939 5.0115 6.1715 7.2499 12.2050 3.2653 1.6081 1.8111 1.6059 4.2856 1.3966 1.2522 16.9570 1.3220 1.3889 1.6403 1.6401 1.3946 5.1095 1.4196 1.5895 1.5628 2.3237 2.1440 1.8633 1.2796 1.1510 2.9306 1.2274 1.2133 1.2121 1.2465 1.2669 5.8317 3.1071 1.1963 1.1939 1.2227 1.0937 1.0934 1.0371 1.0967 1.0400 1.0907 2.2464 1.0526 1.0485 6.9851 6.1193 1.0385 1.0361 1.0361 1.0585 1.0571 1.0951 1.0986 1.1010 1.0991 1.1000 1.1030 1.1082 1.1064 1.0892 1.0893 1.0950 1.0963 0.0002 0.0009 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