Gaussian 09 GINC-KIMIK2075 CBGUSER 000078647 EM64L-G09RevD.01 13-Jun-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 299.1748609999998 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,12,14,11,8,10,9,13,7,5,6,4,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,19.4,20.1/rA:35S1P4OOOOO1C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;;s2;s2;;;s3;s4s8;s8s9;s8;s4s7s9;s10;s5;s6;s12;s14s17;s15;s16;s11;s12;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18074.inp" -scrdir="/scratch/" chk=000078647.chk nprocshared=4 mem=3GB #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 000078647 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 32 31 16 16 16 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1 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 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 1 2 2 2 3 4 4 5 6 7 8 8 8 9 9 10 11 12 12 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 2 3 5 6 9 10 13 15 16 13 10 11 12 11 13 14 21 17 22 18 23 19 24 25 20 26 27 18 28 29 30 31 32 33 34 35 1.9485 1.612 1.6267 1.6271 1.3799 1.4086 1.3919 1.4178 1.4178 1.2266 1.3911 1.4531 1.3968 1.3387 1.4804 1.3934 1.0821 1.3979 1.0871 1.3931 1.0856 1.5138 1.094 1.0942 1.5138 1.0936 1.0943 1.3964 1.0864 1.0861 1.0935 1.095 1.0951 1.0934 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 1 1 3 3 5 2 10 2 2 10 10 11 3 3 11 4 4 8 8 8 9 8 8 17 4 4 7 10 10 18 5 5 5 19 19 24 6 6 6 20 20 26 12 12 18 14 14 17 15 15 15 30 30 31 16 16 16 33 33 34 2 2 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 5 6 5 6 6 9 13 15 16 11 12 12 11 13 13 8 14 14 9 21 21 17 22 22 7 9 9 18 23 23 19 24 25 24 25 25 20 26 27 26 27 27 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.6958 116.7932 116.6893 100.7873 101.7297 101.4994 123.4577 121.7983 119.7717 119.7427 118.8433 118.8765 122.2802 122.236 116.4354 121.3286 120.5139 117.7155 121.7706 120.6125 116.416 122.9681 119.999 120.8669 119.1341 121.4903 116.9034 121.6062 118.9906 120.872 120.1374 109.006 109.5649 109.5449 109.9505 109.9446 108.8177 109.0125 109.8399 109.266 109.3816 110.3602 108.9698 120.3202 119.8296 119.8501 120.0431 120.0205 119.9364 110.9443 110.6096 110.6066 108.8416 108.8328 106.8929 110.9584 110.5933 110.5964 108.8361 108.8576 106.8859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1 5 6 1 3 6 1 3 5 2 2 13 13 10 10 2 2 2 2 2 2 11 11 12 12 10 10 12 12 10 10 11 11 3 3 13 13 3 3 11 11 4 4 8 8 8 8 22 22 10 10 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 12 12 28 28 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 3 3 3 5 5 5 6 6 6 9 9 10 10 13 13 15 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 9 9 9 15 15 15 16 16 16 11 13 8 14 7 9 19 24 25 20 26 27 4 14 4 14 9 21 9 21 17 22 17 22 8 21 8 21 4 7 4 7 18 23 18 23 18 28 18 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 29 14 29 52.4511 -179.9999 -75.7098 67.4903 -59.9948 -164.4695 51.8365 -179.9985 -76.2706 29.9933 -149.9959 0.0764 -179.9554 179.9714 -0.0787 179.9945 -59.647 59.6554 -179.9959 -60.1625 59.3226 -0.0391 179.994 179.9579 -0.009 0.0103 179.3552 -179.9866 -0.6417 0.002 -179.9989 179.9989 -0.002 179.9956 0.6949 -0.0158 -179.3165 -179.9615 -0.0117 0.0492 179.999 -179.9632 0.028 0.0046 179.9958 0.0094 179.9967 -179.9898 -0.0025 0.007 -179.9993 -179.9843 0.0094 179.9992 -59.1113 59.1228 59.8784 -179.2322 -60.998 -59.9079 60.9815 179.2156 179.9985 -59.1205 59.0883 59.882 -179.237 -61.0282 -59.9934 60.8876 179.0964 -0.0139 179.9924 179.9988 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 12561 NPrTT= 62591 LenC2= 10692 LenP2D= 32525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.79D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00330 0.00559 0.00590 0.00830 0.01199 0.01472 0.01806 0.01856 0.02005 0.02113 0.02124 0.02131 0.02142 0.02160 0.02167 0.02179 0.02209 0.02316 0.02365 0.03490 0.05076 0.05353 0.05647 0.05666 0.05733 0.05765 0.05807 0.05853 0.05881 0.10968 0.11319 0.12539 0.13022 0.13353 0.13469 0.13673 0.15863 0.15922 0.15982 0.16000 0.16001 0.16002 0.16008 0.16025 0.16031 0.16113 0.16393 0.16851 0.17637 0.20593 0.21883 0.21991 0.22080 0.22506 0.22977 0.23620 0.23914 0.24645 0.24955 0.25132 0.25676 0.30377 0.31046 0.31300 0.33673 0.34166 0.34233 0.34240 0.34254 0.34289 0.34374 0.34385 0.34419 0.34452 0.34751 0.35168 0.35244 0.35290 0.35408 0.35892 0.36047 0.37627 0.40925 0.41937 0.42301 0.42997 0.43257 0.44537 0.45003 0.45696 0.46093 0.46294 0.46676 0.47799 0.50968 0.56408 0.61303 0.93766 RFO step: Lambda=-4.39286380D-08. 1 2 3 0.00209255 0.00000207 0.00000000 0.00000149 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.89645 3.36540 3.24623 3.24602 2.63741 2.65391 2.70959 2.84187 2.82989 2.35528 2.69524 2.73108 2.69260 2.60240 2.78916 2.66199 2.06895 2.65424 2.07087 2.66244 2.06642 2.88138 2.09101 2.08126 2.88150 2.09340 2.08881 2.68735 2.06826 2.06904 2.08983 2.08427 2.08560 2.08957 2.08426 2.08415 2.04359 2.06026 2.09093 1.85930 1.61065 1.72600 2.13342 2.13524 2.10043 2.04771 2.06395 2.06202 2.15721 2.09471 2.05149 2.13361 2.10963 2.04449 2.12906 2.10723 2.10025 2.07564 2.10190 2.07723 2.10406 2.06344 2.01655 2.20319 2.07111 2.08241 2.12967 1.84255 1.88984 1.88507 1.96159 1.96983 1.91069 1.84560 1.90075 1.89236 1.95367 1.95722 1.91154 2.09672 2.09548 2.09098 2.10556 2.08550 2.09213 1.90667 1.93263 1.94255 1.89140 1.89274 1.89672 1.91506 1.92982 1.93304 1.89420 1.89587 1.89503 -0.33428 2.01564 -2.52266 0.55173 -1.78930 2.83447 1.11329 -3.01909 -1.14942 2.09264 -1.13515 -0.01028 3.13082 -3.13054 0.01057 -3.02445 -0.92022 1.14731 -3.04307 -0.94075 1.13802 -0.00315 3.13896 -3.14080 0.00131 0.01602 -3.13815 -3.12975 -0.00074 0.00052 3.14084 -3.13690 0.00342 3.03540 -0.09379 -0.01581 3.13818 -3.05079 0.09027 0.00254 -3.13958 3.14010 0.00084 -0.00199 -3.14125 -0.00160 3.14013 3.14127 -0.00018 0.00087 -3.13993 3.14006 -0.00074 -3.13391 -1.05213 1.05970 1.09263 -3.10877 -0.99694 -1.07863 1.00315 3.11498 -3.12769 -1.03889 1.06258 1.08807 -3.10631 -1.00484 -1.06848 1.02032 3.12180 0.00091 -3.14148 -3.14082 -0.00002 -0.00001 0.00010 -0.00005 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00008 -0.00014 -0.00004 0.00014 0.00003 0.00000 0.00004 0.00006 0.00002 0.00004 0.00000 0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00020 -0.00021 0.00045 0.00024 -0.00018 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-0.00008 -0.00001 -0.00002 0.00005 3.89629 3.36569 3.24604 3.24593 2.63751 2.65392 2.70958 2.84186 2.82995 2.35529 2.69527 2.73107 2.69260 2.60242 2.78914 2.66198 2.06894 2.65424 2.07087 2.66245 2.06643 2.88136 2.09101 2.08127 2.88148 2.09341 2.08879 2.68735 2.06826 2.06905 2.08984 2.08426 2.08561 2.08957 2.08426 2.08415 2.04330 2.06008 2.09138 1.85965 1.61050 1.72589 2.13324 2.13523 2.10077 2.04796 2.06394 2.06199 2.15726 2.09467 2.05147 2.13365 2.10965 2.04446 2.12908 2.10721 2.10034 2.07557 2.10192 2.07721 2.10406 2.06342 2.01654 2.20323 2.07111 2.08239 2.12968 1.84259 1.88979 1.88497 1.96162 1.96992 1.91067 1.84554 1.90085 1.89224 1.95365 1.95734 1.91152 2.09673 2.09546 2.09099 2.10555 2.08549 2.09215 1.90665 1.93268 1.94256 1.89140 1.89270 1.89673 1.91510 1.92978 1.93302 1.89420 1.89589 1.89503 -0.33479 2.01494 -2.52349 0.55211 -1.78866 2.83523 1.11603 -3.01663 -1.14664 2.09206 -1.13585 -0.01048 3.13070 -3.13048 0.01066 -3.02332 -0.91906 1.14836 -3.04267 -0.94036 1.13838 -0.00297 3.13905 -3.14070 0.00132 0.01596 -3.13820 -3.12972 -0.00069 0.00046 3.14087 -3.13705 0.00336 3.03522 -0.09399 -0.01587 3.13811 -3.05063 0.09046 0.00258 -3.13951 3.14001 0.00075 -0.00200 -3.14126 -0.00151 3.14016 3.14128 -0.00023 0.00090 -3.13996 3.14010 -0.00077 -3.13412 -1.05233 1.05956 1.09245 -3.10895 -0.99706 -1.07888 1.00291 3.11480 -3.12780 -1.03900 1.06244 1.08789 -3.10649 -1.00505 -1.06870 1.02010 3.12154 0.00083 -3.14149 -3.14084 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000011 0.008266 0.002093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.231203e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 4 5 6 7 8 8 8 9 9 10 11 12 12 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 2 3 5 6 9 10 13 15 16 13 10 11 12 11 13 14 21 17 22 18 23 19 24 25 20 26 27 18 28 29 30 31 32 33 34 35 2.0619 1.7809 1.7178 1.7177 1.3957 1.4044 1.4339 1.5039 1.4975 1.2464 1.4263 1.4452 1.4249 1.3771 1.476 1.4087 1.0948 1.4046 1.0959 1.4089 1.0935 1.5248 1.1065 1.1014 1.5248 1.1078 1.1054 1.4221 1.0945 1.0949 1.1059 1.1029 1.1036 1.1058 1.1029 1.1029 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 1 1 3 3 5 2 10 2 2 10 10 11 3 3 11 4 4 8 8 8 9 8 8 17 4 4 7 10 10 18 5 5 5 19 19 24 6 6 6 20 20 26 12 12 18 14 14 17 15 15 15 30 30 31 16 16 16 33 33 34 2 2 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 5 6 5 6 6 9 13 15 16 11 12 12 11 13 13 8 14 14 9 21 21 17 22 22 7 9 9 18 23 23 19 24 25 24 25 25 20 26 27 26 27 27 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.0893 118.0441 119.8012 106.5301 92.2835 98.8926 122.2358 122.3402 120.3458 117.3254 118.2557 118.1449 123.599 120.0182 117.5416 122.2469 120.8731 117.1407 121.9862 120.7352 120.3357 118.9252 120.43 119.0163 120.5536 118.2263 115.54 126.2336 118.6656 119.3132 122.021 105.5704 108.2798 108.0064 112.3909 112.863 109.4743 105.7454 108.9052 108.4242 111.9372 112.1405 109.5231 120.1335 120.0624 119.8041 120.6396 119.4901 119.8702 109.2442 110.7318 111.3001 108.3694 108.4458 108.6739 109.7248 110.5704 110.7551 108.5295 108.6256 108.5773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 1 5 6 1 3 6 1 3 5 2 2 13 13 10 10 2 2 2 2 2 2 11 11 12 12 10 10 12 12 10 10 11 11 3 3 13 13 3 3 11 11 4 4 8 8 8 8 22 22 10 10 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 12 12 28 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 3 3 3 5 5 5 6 6 6 9 9 10 10 13 13 15 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 9 9 9 15 15 15 16 16 16 11 13 8 14 7 9 19 24 25 20 26 27 4 14 4 14 9 21 9 21 17 22 17 22 8 21 8 21 4 7 4 7 18 23 18 23 18 28 18 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 29 14 -19.1527 115.4876 -144.5379 31.6119 -102.5191 162.4034 63.7867 -172.9812 -65.8566 119.8995 -65.0394 -0.5889 179.3829 -179.3668 0.6054 -173.2885 -52.7248 65.7358 -174.3551 -53.9012 65.204 -0.1806 179.849 -179.9545 0.075 0.9178 -179.8029 -179.3215 -0.0422 0.0296 179.9571 -179.7313 0.1962 173.9154 -5.3739 -0.906 179.8046 -174.7976 5.172 0.1457 -179.8847 179.9142 0.0479 -0.1143 -179.9806 -0.0919 179.916 179.9817 -0.0104 0.0498 -179.905 179.9124 -0.0425 -179.5601 -60.2825 60.7164 62.6031 -178.1194 -57.1204 -61.8011 57.4765 178.4754 -179.2036 -59.524 60.8815 62.3417 -177.9787 -57.5732 -61.2193 58.4602 178.8658 0.052 -179.9934 -179.9559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.1748609999998 AuxInfo=1/0/N:19,20,15,16,17,18,12,14,11,8,10,9,13,7,5,6,4,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,19.4,20.1/rA:35S1P4OOOOO1C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;;s2;s2;;;s3;s4s8;s8s9;s8;s4s7s9;s10;s5;s6;s12;s14s17;s15;s16;s11;s12;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.948464 0.000000 3.036023 1.612048 0.000000 5.516357 5.036871 3.682079 0.000000 3.049655 1.626746 2.495322 6.151845 0.000000 3.048242 1.627076 2.512474 5.593534 2.519726 0.000000 5.073102 4.255773 2.744174 2.285939 4.831332 5.205095 0.000000 4.786756 4.486535 3.710557 2.430885 5.965645 4.493727 4.075006 0.000000 3.530356 2.637319 1.379865 2.448207 3.837435 3.204242 2.366298 2.425881 0.000000 5.592216 5.281128 4.185320 1.408627 6.626994 5.543912 3.568133 1.391078 2.806705 0.000000 3.642178 3.057689 2.380482 2.807954 4.526962 3.120715 3.568782 1.453150 1.338675 2.448897 0.000000 5.471525 5.368529 4.876047 3.697382 6.919469 5.087149 5.471227 1.396822 3.707056 2.400611 2.496160 0.000000 4.625192 3.901941 2.431957 1.391900 4.851251 4.639274 1.226586 2.848420 1.480396 2.447016 2.458546 4.244700 0.000000 6.824537 6.649116 5.577706 2.398249 8.017946 6.849504 4.684188 2.432673 4.199779 1.393424 3.744906 2.799566 3.691128 0.000000 3.633021 2.635716 3.000498 6.331177 1.417816 3.858442 4.615513 6.636224 4.317454 7.055206 5.277257 7.739065 4.965179 8.426950 0.000000 3.489059 2.635602 3.867634 6.908418 3.189480 1.417791 6.588962 5.547042 4.551437 6.723518 4.279679 5.882332 6.009572 7.967091 4.589820 0.000000 6.722566 6.716636 6.112857 4.175858 8.261635 6.480179 6.260890 2.420286 4.846089 2.767543 3.767888 1.397898 5.066469 2.416288 9.009957 7.264498 0.000000 7.314267 7.266144 6.405732 3.673884 8.743298 7.245270 5.934629 2.801251 5.043463 2.400798 4.253700 2.423850 4.846289 1.393058 9.312970 8.196505 1.396425 0.000000 4.971577 3.933862 4.344671 7.684273 2.387446 4.848890 5.822905 8.037551 5.696580 8.456270 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7.926902 7.108706 9.491816 5.473274 9.110357 2.175322 5.339086 10.500391 10.328069 1.102946 6.509431 7.526947 9.849822 9.169842 3.111341 2.541343 5.830097 4.538015 11.536218 11.258026 1.791163 0.000000 5.214194 4.276800 5.445413 7.559796 2.669174 4.847816 5.295057 8.823101 6.408185 8.721033 7.719331 10.176865 6.241817 9.949132 2.183001 4.660092 11.246572 11.142326 1.103649 5.910704 8.038924 10.464825 10.049228 2.543811 3.116533 4.933610 3.736011 12.267746 12.098455 1.792593 1.792770 0.000000 5.806977 4.885730 5.890730 9.462549 5.184848 3.386914 8.143765 9.065499 7.146966 9.863217 7.654199 9.859153 8.156146 11.244775 6.442667 2.164689 11.232735 11.863840 6.796997 1.105751 7.123438 9.493806 11.895071 6.472280 7.271276 2.547760 2.542220 11.912029 12.947405 7.801768 6.997749 6.173698 0.000000 5.759405 4.316865 4.849066 8.565505 4.598721 2.647729 7.335154 8.068411 6.161206 8.915998 6.628389 8.854298 7.261145 10.311750 6.036340 2.173336 10.249533 10.907597 6.406493 1.102943 6.058700 8.476081 10.996603 6.347047 6.697568 3.107135 2.536224 10.930072 12.002148 7.493825 6.353310 5.990408 1.792852 0.000000 5.152513 4.266098 4.918383 8.416123 5.100187 2.661982 7.473058 7.662770 6.032129 8.609015 6.287329 8.313035 7.228557 9.957981 6.483080 2.175624 9.692602 10.437124 7.169853 1.102883 5.621548 7.858001 10.706037 6.545290 7.104103 2.531720 3.108473 10.301567 11.514656 8.203077 7.325670 6.794069 1.793884 1.791060 0.000000 0.5200072 0.1503108 0.1290240 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= 238 238 238 238 239 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 62591 LenC2= 10420 LenP2D= 31485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.23D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1617.99514521206 -1617.87040203584 0.124743176226 -1618.28687339357 -0.416471357729 -1618.30382464826 -0.016951254692 -1618.49706508893 -0.193240440670 -1618.51000664817 -0.012941559244 -1618.51523091748 -0.005224269305 -1618.51577264968 -0.000541732209 -1618.51582674525 -0.000054095566 -1618.51582942511 -0.000002679856 -1618.51580394108 0.000025484025 -1618.51580672347 -0.000002782388 -1618.51580587452 0.000000848951 -1618.51580705675 -0.000001182229 -1618.51580708725 -0.000000030499 -1618.51580708959 -0.000000002343 -1618.51580708981 -0.000000000221 -1618.51580708987 -0.000000000055 -1618.51580708990 -0.000000000035 -1618.51580709 19 1.614038815565e+03 -7.596977743697e+03 2.471844327605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.89852042e-01 -1.94185123e+00 1.71475607e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 15 8 8 8 8 8 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 -0.008102657 -0.006366754 -0.051405849 0.017253086 -0.013837882 -0.029828087 -0.032180269 0.046548917 0.035501163 -0.016711062 0.000764236 -0.000116572 0.029048811 -0.016605784 0.025134029 -0.021698208 -0.010738206 0.036709834 0.005270147 0.032180151 0.004243800 0.026550817 -0.006005616 0.000188397 -0.007097106 0.015561924 0.003307338 -0.005116826 0.019310748 0.002212559 -0.028695268 -0.026439977 -0.004436500 -0.009390085 -0.013557223 -0.002000753 0.025382158 -0.017511093 -0.001100083 -0.006184710 0.012075730 0.001200339 0.014024515 0.035381584 -0.006247484 0.017276144 -0.031492483 -0.004466519 0.001823962 -0.014784419 -0.001813910 -0.009510366 0.002157392 -0.000184842 0.003854459 -0.007000554 0.003711874 -0.004384528 0.002958192 0.007201614 0.006821175 -0.005951632 0.000153130 0.005103422 -0.003669083 -0.000361652 0.000168165 0.006341860 0.000813590 -0.001673568 0.001723306 -0.009946658 -0.006397432 0.005091969 0.002010086 -0.000751360 -0.000989758 -0.010455593 0.008332949 0.001074406 -0.001351535 -0.002661244 -0.004987700 -0.000803894 -0.005742783 0.000914852 -0.000158374 0.000770961 0.006304495 -0.001881195 -0.000545255 0.001035065 0.006232309 0.004467169 -0.002796168 -0.003832678 0.003647928 -0.005081948 -0.002405280 0.003017640 0.001015475 0.005281900 -0.005970780 -0.002624023 -0.001104503 0.051405849 0.014526672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1618.55917044953 -1618.55918324036 -0.000012790829 -1618.55918281071 0.000000429653 -1618.55918333286 -0.000000522151 -1618.55918334194 -0.000000009087 -1618.55918335398 -0.000000012038 -1618.55918335442 -0.000000000441 -1618.55918335443 -0.000000000005 -1618.55918335448 -0.000000000054 -1618.55918335 9 1.612262827570e+03 -7.487838277486e+03 2.419118875172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.065605 -76.514976 -18.838796 -18.815909 -18.798948 -18.796743 -18.772951 -10.048041 -10.000275 -9.997130 -9.959928 -9.951095 -9.949681 -9.948425 -9.935549 -9.935090 -9.931615 -9.929701 -9.894881 -9.890444 -7.666190 -6.483364 -5.692720 -5.679065 -5.678267 -4.700073 -4.699437 -4.699057 -1.033490 -0.991567 -0.963055 -0.952352 -0.930039 -0.810243 -0.764233 -0.715814 -0.708310 -0.693712 -0.686369 -0.667651 -0.614514 -0.609746 -0.585987 -0.575798 -0.561646 -0.537216 -0.526466 -0.493068 -0.468514 -0.464170 -0.461206 -0.435349 -0.428486 -0.423482 -0.421779 -0.416517 -0.408851 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 0.74114 1.22721 0.97902 1.00884 1.08392 0.91840 1.80382 1.80515 1.78393 0.21106 0.21084 0.21402 0.75311 0.77017 0.50318 0.89197 0.92716 0.39725 0.74235 1.22714 0.95621 1.02466 1.03856 0.45027 1.82730 1.82801 1.83033 0.16650 0.16623 0.16317 0.51594 0.52611 0.59192 0.39617 0.34384 0.31722 1.13241 0.85931 0.94354 0.94117 0.99293 1.29003 1.12686 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0.81425 0.75072 0.60527 0.72476 0.89750 0.94297 0.06968 0.08660 0.14711 1.17440 0.81416 0.75369 0.53639 0.93359 0.90442 0.77235 0.11197 0.02919 0.21695 1.17443 0.81415 0.75791 0.54036 0.93566 0.90284 0.75768 0.10355 -0.00214 0.22154 1.17422 0.81437 0.72713 0.67649 0.88325 0.91384 0.92110 0.14703 0.19387 0.20627 1.17423 0.81437 0.72773 0.67617 0.92716 0.87097 0.92003 0.20937 0.13206 0.20347 0.50770 0.21684 0.51388 0.24251 0.50940 0.22221 0.51223 0.26228 0.50954 0.20966 0.51278 0.26642 0.51333 0.25228 0.51469 0.24782 0.51437 0.24604 0.50608 0.28064 0.50824 0.25471 0.50913 0.26885 0.50653 0.28442 0.50794 0.25488 0.50837 0.25835 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 S P O O O O O 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 -0.230190 0.888065 -0.458453 -0.240689 -0.471671 -0.475924 -0.211489 0.378528 0.218876 0.177801 -0.354862 -0.373003 0.122917 -0.335022 -0.233240 -0.213315 -0.247108 -0.205984 -0.657573 -0.655558 0.275465 0.243611 0.268393 0.225488 0.280807 0.220806 0.234385 0.237485 0.239583 0.213281 0.237059 0.222018 0.209059 0.237176 0.233275 0.00000 -7.08550995e-01 -7.72882290e-01 2.38321079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8010 -1.9645 0.6058 2.7330 -91.8254 -124.3361 -141.3557 -0.8506 -0.3491 -2.5916 27.3470 -5.1637 -22.1833 -0.8506 -0.3491 -2.5916 -153.8615 75.7813 63.1235 -17.0896 17.6374 1.2506 -40.1916 45.0603 21.4177 9.1422 -7071.2873 -2270.8758 -710.1851 400.3999 57.4677 470.6416 46.4017 15.4576 61.1612 -1465.7370 -1596.3166 -519.5633 -46.2380 0.2740 190.0867 0 -1618.5591834 7.118E-9 1.932E-5 20.3318396,-3.8391174,-16.4927222,-0.6324348,-0.2595478,-1.9268129 C01 [X(C13H15O5P1S1)] -0.708551 -0.7728823 0.2383211 @ -0.000002012 0.000003692 0.000013452 0.000108374 -0.000028193 -0.000055411 -0.000076410 0.000009479 0.000079235 0.000024143 -0.000000645 -0.000005165 -0.000038754 -0.000007275 -0.000054914 0.000016762 0.000027907 -0.000013818 0.000010092 0.000008552 0.000000767 0.000010448 -0.000008735 0.000003014 0.000014445 -0.000005580 -0.000008732 -0.000010438 0.000001884 0.000005483 -0.000017222 -0.000000494 0.000002169 -0.000005640 0.000003195 -0.000005624 -0.000028803 0.000008827 -0.000003961 0.000003074 0.000003458 -0.000000256 0.000007620 -0.000016008 0.000026315 -0.000025627 -0.000001961 0.000021685 0.000000443 0.000004226 0.000006663 -0.000001392 0.000001625 -0.000006874 -0.000001164 0.000000005 0.000001252 0.000001129 -0.000004017 -0.000004182 0.000004061 0.000001112 0.000000080 -0.000000227 0.000001251 0.000001939 0.000002988 0.000002430 -0.000001122 -0.000001865 -0.000000785 -0.000001408 -0.000004415 -0.000001857 -0.000003779 0.000009151 -0.000000854 -0.000000567 -0.000001635 0.000000405 0.000002778 -0.000000002 0.000000833 0.000001004 0.000000697 0.000002513 -0.000000255 0.000003243 -0.000002646 -0.000004680 0.000002301 0.000000925 -0.000003494 0.000003563 -0.000003248 -0.000001019 -0.000001933 -0.000001478 0.000003257 -0.000001128 0.000001464 0.000003090 -0.000003869 -0.000000003 0.000003078 299.1748609999998 AuxInfo=1/0/N:19,20,15,16,17,18,12,14,11,8,10,9,13,7,5,6,4,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,19.4,20.1/rA:35S1P4OOOOO1C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;;s2;s2;;;s3;s4s8;s8s9;s8;s4s7s9;s10;s5;s6;s12;s14s17;s15;s16;s11;s12;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000078647 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H15O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.1748609999998 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,12,14,11,8,10,9,13,7,5,6,4,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,19.4,20.1/rA:35S1P4OOOOO1C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;;s2;s2;;;s3;s4s8;s8s9;s8;s4s7s9;s10;s5;s6;s12;s14s17;s15;s16;s11;s12;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6654.inp" -scrdir="/scratch/" chk=000078647-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 000078647 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 32 31 16 16 16 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1 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 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| 0.000487 0.000081 0.126245 0.029194 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.368171e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1837.8973967706 246 564 246 82 82 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 35 35 35 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 0 299.1748609999998 AuxInfo=1/0/N:19,20,15,16,17,18,12,14,11,8,10,9,13,7,5,6,4,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,19.4,20.1/rA:35S1P4OOOOO1C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;;s2;s2;;;s3;s4s8;s8s9;s8;s4s7s9;s10;s5;s6;s12;s14s17;s15;s16;s11;s12;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.061912 0.000000 3.281371 1.780893 0.000000 4.821153 4.738055 3.728109 0.000000 3.245459 1.717832 2.804171 5.440253 0.000000 3.274526 1.717719 2.523075 6.095347 2.610322 0.000000 3.797507 3.313911 2.869177 2.302124 3.436110 4.871501 0.000000 5.292765 5.093173 3.729242 2.462146 6.299094 5.896666 4.147708 0.000000 3.559565 2.787653 1.395656 2.461554 3.855347 3.790504 2.430337 2.453465 0.000000 5.463070 5.435126 4.217422 1.404388 6.407115 6.559494 3.594172 1.426257 2.825237 0.000000 4.365472 3.832783 2.401541 2.831890 5.107202 4.482241 3.660132 1.445224 1.377130 2.464653 0.000000 6.411365 6.296420 4.928550 3.742616 7.603225 6.889441 5.569785 1.424861 3.774670 2.445740 2.529423 0.000000 3.820794 3.389280 2.455871 1.433853 4.023347 4.782318 1.246359 2.903343 1.475960 2.486497 2.498799 4.326904 0.000000 6.655107 6.802939 5.624501 2.400325 7.735207 7.957819 4.701423 2.479326 4.233162 1.408663 3.774969 2.845225 3.740956 0.000000 3.585429 2.796933 3.803393 5.426569 1.503851 4.035839 3.186104 6.814601 4.488652 6.609206 5.838752 8.199793 4.145032 7.809619 0.000000 3.825261 2.748582 3.970768 7.421953 3.152128 1.497513 6.011170 7.319925 5.216960 7.950670 5.926295 8.288498 6.088173 9.335781 4.437398 0.000000 7.447131 7.502565 6.167364 4.213344 8.748170 8.223616 6.339001 2.455666 4.908382 2.809407 3.801530 1.404564 5.146043 2.459575 9.193768 9.617643 0.000000 7.551310 7.718283 6.455708 3.688703 8.803706 8.690322 5.974504 2.840144 5.089157 2.423513 4.283874 2.449607 4.908278 1.408902 9.020305 10.084027 1.422081 0.000000 5.015015 4.051445 4.983034 6.703320 2.411938 4.923408 4.406741 8.149186 5.790951 7.925435 7.146263 9.537300 5.441747 9.103439 1.524760 5.062088 10.536676 10.341072 0.000000 5.135255 4.028542 4.862681 8.475481 4.501989 2.409753 7.256522 8.008469 6.115199 8.833303 6.588163 8.801929 7.186483 10.218380 5.870635 1.524822 10.182276 10.821596 6.374855 0.000000 4.652145 3.985706 2.618812 3.926668 5.374593 4.204596 4.556644 2.210354 2.133927 3.463016 1.094839 2.797154 3.482469 4.679330 6.327479 5.617102 4.192304 4.958212 7.586664 6.046634 0.000000 6.642138 6.428109 5.070627 4.633345 7.825724 6.751228 6.221751 2.178511 4.135303 3.438446 2.767082 1.095856 4.980914 3.941064 8.593682 8.111524 2.176829 3.447182 9.912887 8.444075 2.585817 0.000000 7.036180 7.265982 6.204338 2.601598 8.031526 8.565015 4.767149 3.459325 4.840907 2.165263 4.629805 3.938481 4.035163 1.093503 7.903786 9.905434 3.462404 2.194206 9.141859 10.891718 5.609546 5.034260 0.000000 3.097528 2.967625 4.279895 5.698321 2.128335 4.269042 3.606736 7.080916 4.863509 6.855775 6.152636 8.439390 4.504798 8.013494 1.106513 4.480698 9.403041 9.212958 2.198777 5.990649 6.639424 8.839133 8.086974 0.000000 3.775882 3.061790 3.607050 4.546769 2.120976 4.513061 2.254822 6.184114 3.996800 5.811693 5.369044 7.600527 3.360095 6.943421 1.101356 5.192464 8.496810 8.208739 2.200635 6.590466 6.012749 8.103686 6.961727 1.802754 0.000000 3.340498 2.922038 4.380864 7.517968 3.535868 2.131831 6.174450 7.456818 5.460815 8.041150 6.140480 8.408388 6.251712 9.382309 4.595045 1.107779 9.691481 10.126680 5.357108 2.194167 5.880477 8.260485 9.927665 4.367974 5.370394 0.000000 4.228930 3.005227 4.313515 7.696535 2.762289 2.123830 6.014167 7.888047 5.615431 8.382747 6.503753 8.959979 6.299829 9.771048 3.937001 1.105353 10.264698 10.626281 4.272068 2.194840 6.314823 8.867043 10.253451 4.063761 4.820139 1.807594 0.000000 8.353275 8.430298 7.090661 5.307636 9.732130 9.033842 7.422886 3.447784 5.890186 3.903842 4.694913 2.170446 6.219914 3.446489 10.235883 10.408048 1.094476 2.183438 11.582266 10.868394 4.909091 2.509907 4.365371 10.434712 9.564513 10.475558 11.111003 0.000000 8.516782 8.767391 7.530257 4.566238 9.820073 9.774925 6.868237 3.935025 6.155169 3.416914 5.378681 3.438884 5.870756 2.168536 9.959502 11.160291 2.184494 1.094891 11.266512 11.909396 6.039594 4.349572 2.527830 10.130745 9.109320 11.178839 11.695798 2.511372 0.000000 5.593799 4.918843 5.823929 7.026711 3.386920 5.942550 4.742422 8.720366 6.465907 8.332182 7.840403 10.133721 5.894174 9.409761 2.158568 6.068316 11.038237 10.711163 1.105889 7.419865 8.381932 10.598514 9.322130 2.548204 2.547133 6.258380 5.285589 12.107493 11.576955 0.000000 5.636589 4.336359 4.931129 6.735282 2.656735 5.056827 4.485467 8.120195 5.776305 7.926902 7.108706 9.491816 5.473274 9.110357 2.175322 5.339086 10.500391 10.328069 1.102947 6.509431 7.526947 9.849823 9.169841 3.111341 2.541343 5.830098 4.538015 11.536218 11.258026 1.791162 0.000000 5.214195 4.276800 5.445414 7.559796 2.669174 4.847817 5.295058 8.823102 6.408185 8.721034 7.719331 10.176865 6.241817 9.949132 2.183002 4.660092 11.246573 11.142327 1.103649 5.910704 8.038924 10.464826 10.049228 2.543811 3.116533 4.933611 3.736011 12.267746 12.098456 1.792593 1.792771 0.000000 5.806977 4.885730 5.890731 9.462550 5.184847 3.386914 8.143765 9.065499 7.146967 9.863218 7.654200 9.859153 8.156146 11.244774 6.442667 2.164689 11.232735 11.863841 6.796997 1.105751 7.123438 9.493806 11.895070 6.472280 7.271276 2.547760 2.542219 11.912029 12.947406 7.801767 6.997749 6.173698 0.000000 5.759404 4.316864 4.849066 8.565505 4.598720 2.647729 7.335153 8.068411 6.161206 8.915998 6.628389 8.854297 7.261144 10.311749 6.036340 2.173335 10.249533 10.907596 6.406493 1.102943 6.058700 8.476081 10.996602 6.347047 6.697567 3.107135 2.536224 10.930072 12.002147 7.493824 6.353310 5.990408 1.792852 0.000000 5.152513 4.266098 4.918384 8.416123 5.100187 2.661981 7.473058 7.662771 6.032129 8.609016 6.287329 8.313035 7.228556 9.957981 6.483080 2.175623 9.692602 10.437124 7.169853 1.102883 5.621548 7.858002 10.706036 6.545290 7.104103 2.531719 3.108473 10.301567 11.514656 8.203077 7.325670 6.794069 1.793884 1.791061 0.000000 C13H15O5PS 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 0 299.1748609999998 AuxInfo=1/0/N:19,20,15,16,17,18,12,14,11,8,10,9,13,7,5,6,4,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,19.4,20.1/rA:35S1P4OOOOO1C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;;s2;s2;;;s3;s4s8;s8s9;s8;s4s7s9;s10;s5;s6;s12;s14s17;s15;s16;s11;s12;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5200072 0.1503108 0.1290240 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= 12561 NPrTT= 62591 LenC2= 10420 LenP2D= 31485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.23D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1618.03978307991 -1617.83152370600 0.208259373914 -1618.32798639967 -0.496462693678 -1618.37854301713 -0.050556617453 -1618.53984902430 -0.161306007171 -1618.55393220758 -0.014083183282 -1618.55864126767 -0.004709060091 -1618.55908845793 -0.000447190254 -1618.55918098863 -0.000092530705 -1618.55918838053 -0.000007391901 -1618.55925389741 -0.000065516881 -1618.55925446949 -0.000000572076 -1618.55925493297 -0.000000463483 -1618.55925556485 -0.000000631873 -1618.55925566335 -0.000000098510 -1618.55925567253 -0.000000009180 -1618.55925567323 -0.000000000698 -1618.55925567348 -0.000000000251 -1618.55925567344 0.000000000043 -1618.55925567345 -0.000000000014 -1618.55925567 20 1.612262487781e+03 -7.487837163859e+03 2.419118023634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062798. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 8.17D+02 1.66D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.70D+02 2.66D+00. 105 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.24D+00 2.11D-01. 105 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.51D-03 3.12D-03. 81 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.23D-07 3.92D-05. 15 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.81D-11 3.87D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.84D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 519 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.598 -22.507 198.999 12.425 7.406 134.999 568.999 -82.953 396.797 51.931 28.731 298.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2634.600S 2017-06-13T09:18:20.000+02:00 -88.06564 -76.51499 -18.83879 -18.81590 -18.79899 -18.79674 -18.77295 -10.04805 -10.00028 -9.99712 -9.95993 -9.95109 -9.94968 -9.94845 -9.93554 -9.93509 -9.93161 -9.92970 -9.89488 -9.89046 -7.66622 -6.48338 -5.69275 -5.67910 -5.67830 -4.70009 -4.69945 -4.69907 -1.03348 -0.99157 -0.96305 -0.95236 -0.93006 -0.81024 -0.76423 -0.71582 -0.70831 -0.69371 -0.68638 -0.66766 -0.61451 -0.60974 -0.58599 -0.57580 -0.56166 -0.53722 -0.52646 -0.49308 -0.46852 -0.46417 -0.46121 -0.43535 -0.42849 -0.42348 -0.42179 -0.41651 -0.40886 -0.40086 -0.38941 -0.37432 -0.37053 -0.36274 -0.35973 -0.35533 -0.34891 -0.34506 -0.34219 -0.32983 -0.32690 -0.31876 -0.31030 -0.30547 -0.29592 -0.29327 -0.28045 -0.25565 -0.25384 -0.24844 -0.23867 -0.22388 -0.21627 -0.21430 -0.11424 -0.08338 -0.05934 -0.05090 -0.02815 -0.00874 0.02040 0.02521 0.04831 0.07754 0.08050 0.09354 0.09769 0.10025 0.10290 0.11006 0.11693 0.11979 0.12151 0.12767 0.14138 0.14632 0.15864 0.16500 0.16574 0.17180 0.17521 0.18675 0.19019 0.19616 0.19736 0.19825 0.20468 0.21791 0.22455 0.22968 0.23310 0.24895 0.26221 0.26420 0.27078 0.27214 0.27608 0.28208 0.28339 0.28733 0.29218 0.29629 0.30385 0.31564 0.32480 0.32866 0.33513 0.33777 0.34012 0.34256 0.34555 0.35303 0.36779 0.38118 0.38481 0.38989 0.39312 0.39937 0.41191 0.42473 0.43007 0.44084 0.44786 0.45194 0.47266 0.48833 0.48911 0.49776 0.52214 0.54706 0.54855 0.55809 0.56469 0.58089 0.59281 0.60498 0.60932 0.61706 0.64306 0.66081 0.66725 0.68329 0.69869 0.71205 0.72787 0.75237 0.78224 0.79731 0.80659 0.81729 0.85477 0.86078 0.86752 0.87848 0.88158 0.88581 0.90330 0.91629 0.92481 0.94279 0.96065 0.96445 0.97308 0.98541 1.00064 1.00996 1.02752 1.04265 1.06611 1.07273 1.07853 1.08023 1.10210 1.10906 1.12051 1.15968 1.16831 1.18648 1.20101 1.25463 1.25765 1.26843 1.30138 1.33977 1.44597 1.51978 1.64498 1.68232 1.73726 1.76730 4.56881 4.68434 4.76377 5.13741 5.14154 5.20199 6.24838 7.29456 22.22708 22.41752 22.47740 22.49383 22.50135 22.51329 22.55288 22.61409 22.61542 22.62745 22.65059 22.70739 22.74991 41.42954 41.48747 41.50115 41.54388 41.55868 166.60898 191.48671 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 S P O O O O O 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 -0.230339 0.888552 -0.458330 -0.240670 -0.471905 -0.475894 -0.211514 0.378544 0.218278 0.177811 -0.354795 -0.372986 0.123082 -0.335036 -0.233014 -0.213184 -0.247067 -0.206008 -0.657647 -0.655596 0.275409 0.243595 0.268376 0.225456 0.280771 0.220764 0.234330 0.237459 0.239583 0.213293 0.237076 0.222059 0.209069 0.237182 0.233298 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 P O O O O O C C C C C C C C C C C C C -0.230339 0.888552 -0.458330 -0.240670 -0.471905 -0.475894 -0.211514 0.378544 0.218278 0.177811 -0.079386 -0.129392 0.123082 -0.066660 0.273212 0.241910 -0.009608 0.033575 0.014781 0.023952 0.00000 5.61130773e-01 -9.03336574e-01 -1.52861717e-01 3.23598382e+02 -2.25067625e+01 1.98998573e+02 1.24246031e+01 7.40640439e+00 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