Gaussian 09 GINC-KIMIK2072 CBGUSER 000052612 EM64L-G09RevD.01 18-May-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 186.16679999999997 0 1 AuxInfo=1/0/N:13,9,10,12,6,7,8,11,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:11.1,12.1/rA:30SO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s6;s7;s1;s8s11;s9s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8648.inp" -scrdir="/scratch/" chk=000052612.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 000052612 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 32 16 16 14 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 15.9949146 15.9949146 14.0030740 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 2 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 (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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 2 3 4 11 5 8 6 7 14 9 15 16 10 17 18 12 19 20 13 21 22 13 23 24 12 25 26 27 28 29 30 1.4482 1.4487 1.7357 1.7867 1.4763 1.49 1.5321 1.5319 1.0977 1.5288 1.094 1.0984 1.5288 1.0993 1.0939 1.5258 1.093 1.0953 1.5254 1.0967 1.096 1.5254 1.0961 1.0962 1.5212 1.0941 1.0919 1.0939 1.0972 1.097 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 5 9 9 15 5 5 5 10 10 17 4 4 4 12 12 19 6 6 6 13 13 21 7 7 7 13 13 23 1 1 1 12 12 25 8 8 8 11 11 27 9 9 9 10 10 29 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 11 4 11 11 5 8 8 6 7 14 7 14 14 9 15 16 15 16 16 10 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 122.1978 109.053 109.1652 110.4117 108.2422 94.1229 117.897 110.9033 114.0522 110.0787 110.0892 108.1234 111.5329 109.0188 107.9037 112.7708 112.6839 108.105 109.2642 108.0432 105.6162 112.771 107.5044 113.5909 107.4578 110.3517 104.6063 104.7326 111.7098 110.7693 108.4693 110.7499 110.266 111.6799 109.7783 109.4924 109.5312 109.462 106.7721 111.6762 109.4169 110.0646 109.3571 109.4684 106.7294 105.4259 107.8152 109.7027 110.8893 112.6425 110.1519 106.1645 112.0282 109.4913 111.8932 109.3757 107.859 111.6631 109.418 109.6648 109.4263 109.658 106.8915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2 2 3 3 11 11 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 1 1 1 5 5 5 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 5 8 5 8 5 8 12 25 26 12 25 26 12 25 26 6 7 14 6 7 14 12 19 20 12 19 20 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 13 21 22 13 21 22 13 21 22 13 23 24 13 23 24 13 23 24 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 8 27 28 8 27 28 8 27 28 -106.5097 119.3958 30.3779 -103.7166 141.5824 7.4878 -93.0459 148.452 28.4888 131.8399 13.3378 -106.6255 18.7652 -99.7369 140.2998 58.3175 -178.33 -60.6763 -168.9657 -45.6132 72.0405 -31.2516 -148.4625 88.1889 -167.2178 75.5713 -47.7773 71.0113 -53.2703 -169.6051 -51.4938 -175.7755 67.8897 -170.5439 65.1744 -51.1604 -70.9993 170.736 55.5055 51.4999 -66.7648 178.0047 171.2112 52.9464 -62.2841 53.342 -68.3449 174.7454 179.4817 57.7948 -59.1149 -66.0774 172.2358 55.3261 -53.3532 -174.5707 68.4495 64.9388 -56.2787 -173.2585 178.43 57.2125 -59.7673 44.937 167.3537 -73.033 164.3483 -73.235 46.3784 -74.5165 47.9002 167.5135 -54.5498 66.747 -176.3078 67.2796 -171.4236 -54.4784 -175.9709 -54.6741 62.2711 54.5537 -66.7383 176.3157 175.8059 54.5139 -62.4321 -67.5922 171.1158 54.1698 -39.4506 -161.9528 78.5961 76.974 -45.5283 -164.9794 -159.0574 78.4403 -41.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6480 LenP2D= 21773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.76D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00571 0.00601 0.00650 0.00713 0.00875 0.01870 0.01923 0.02064 0.02695 0.03618 0.03766 0.03902 0.04163 0.04595 0.04705 0.04853 0.04858 0.04908 0.05123 0.05397 0.05481 0.05575 0.05724 0.05785 0.06114 0.06516 0.06791 0.07395 0.07457 0.07682 0.07963 0.08030 0.08110 0.08153 0.08243 0.08320 0.08491 0.08580 0.08922 0.09582 0.10741 0.11284 0.12052 0.12185 0.12240 0.13710 0.15161 0.15311 0.18422 0.19710 0.20049 0.20955 0.21628 0.24279 0.27676 0.28055 0.28537 0.28724 0.29437 0.29861 0.30405 0.30667 0.31920 0.33795 0.33892 0.33950 0.34008 0.34047 0.34084 0.34115 0.34122 0.34135 0.34185 0.34306 0.34344 0.34369 0.34437 0.34518 0.34585 0.35131 0.37765 0.52540 0.96471 RFO step: Lambda=-1.58202575D-07. 1 2 0.00091870 0.00000040 0.00000104 0.00000099 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.06688 3.09406 3.66100 3.68911 2.84389 2.81853 2.92822 2.94120 2.10513 2.92121 2.08927 2.09584 2.92289 2.09517 2.09134 2.92820 2.08559 2.10713 2.92468 2.08948 2.09156 2.92597 2.09250 2.09314 2.89482 2.07884 2.07559 2.08723 2.08422 2.09878 2.09213 2.08509 1.91817 1.95412 1.94389 1.89674 1.60739 1.91242 1.80180 2.01457 1.93028 1.89547 1.91448 1.90848 1.90829 1.90664 1.96128 1.93259 1.86451 1.92961 1.91763 1.85400 1.95754 1.85843 1.93835 1.90879 1.93952 1.85639 1.86900 1.88196 1.96922 1.90878 1.94317 1.89027 1.94485 1.90078 1.90938 1.91821 1.92204 1.86680 1.93679 1.91315 1.90890 1.92592 1.90437 1.87352 1.82034 1.79985 1.83566 1.99838 2.01805 1.96204 1.89978 1.91524 1.90036 1.92565 1.92563 1.89702 1.94365 1.90885 1.92250 1.90224 1.92065 1.86410 -1.70615 2.42178 0.64501 -1.51024 2.58238 0.42713 -1.89525 2.29490 0.23600 2.04706 -0.04598 -2.10488 0.06759 -2.02545 2.19884 1.06390 -3.12497 -1.04232 3.08817 -1.10070 0.98195 -0.81560 -2.86806 1.32843 -2.90180 1.32893 -0.75777 1.11972 -1.04765 -3.05919 -0.96677 -3.13415 1.13750 -3.05356 1.06225 -0.94929 -1.13109 3.06477 1.05088 0.97673 -1.11059 -3.12448 3.06454 0.97722 -1.03667 0.96607 -1.15283 3.09559 3.13509 1.01620 -1.01857 -1.10728 3.05700 1.02223 -0.98186 -3.11350 1.12000 1.07576 -1.05588 -3.10557 3.12000 0.98835 -1.06133 0.93432 3.04324 -1.16559 2.96913 -1.20513 0.86922 -1.22579 0.88312 2.95747 -0.94542 1.15810 -3.08141 1.16330 -3.01636 -0.97269 -3.06761 -0.96408 1.07958 0.95280 -1.15460 3.08986 3.07700 0.96959 -1.06913 -1.15174 3.02404 0.98532 -0.54255 -2.64507 1.54169 1.41116 -0.69135 -2.78777 -2.54885 1.63182 -0.46460 0.00011 0.00000 0.00008 0.00005 -0.00004 -0.00008 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00007 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00005 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00005 -0.00008 0.00005 -0.00039 -0.00042 -0.00004 0.00003 -0.00003 -0.00010 -0.00006 -0.00004 -0.00005 -0.00005 -0.00006 0.00004 0.00002 -0.00003 -0.00009 -0.00002 -0.00004 -0.00009 -0.00004 -0.00003 -0.00016 -0.00002 -0.00004 -0.00002 -0.00005 -0.00006 -0.00004 -0.00004 0.00006 -0.00020 -0.00002 0.00027 -0.00007 0.00001 0.00025 0.00021 -0.00011 0.00014 0.00015 -0.00005 0.00003 -0.00016 -0.00006 0.00008 0.00000 -0.00004 -0.00005 0.00006 -0.00004 0.00002 0.00005 -0.00006 0.00003 0.00000 0.00010 0.00025 0.00010 -0.00022 -0.00021 -0.00001 0.00000 0.00005 0.00008 -0.00008 -0.00004 -0.00001 0.00003 0.00005 0.00006 -0.00005 -0.00003 -0.00005 0.00000 0.00005 -0.00024 -0.00005 0.00014 0.00006 -0.00002 -0.00016 0.00013 0.00006 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00002 -0.00035 -0.00075 -0.00037 -0.00078 -0.00012 -0.00052 0.00052 0.00056 0.00056 0.00051 0.00055 0.00056 0.00051 0.00055 0.00055 0.00076 0.00072 0.00070 0.00122 0.00119 0.00116 0.00044 0.00052 0.00031 0.00014 0.00022 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-0.00003 -0.00005 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00027 -0.00062 -0.00012 -0.00047 0.00027 -0.00008 0.00022 0.00004 0.00010 -0.00003 -0.00021 -0.00015 0.00018 0.00001 0.00007 0.00093 0.00106 0.00094 0.00096 0.00109 0.00096 -0.00002 0.00019 -0.00003 0.00003 0.00025 0.00002 0.00027 0.00047 0.00024 -0.00016 0.00005 -0.00019 0.00034 0.00054 0.00031 -0.00003 0.00010 0.00008 0.00008 0.00021 0.00020 -0.00020 -0.00007 -0.00008 0.00024 0.00038 0.00035 0.00012 0.00026 0.00022 0.00006 0.00020 0.00017 0.00002 -0.00002 0.00003 -0.00007 -0.00011 -0.00005 -0.00004 -0.00008 -0.00002 0.00026 0.00033 0.00018 0.00049 0.00055 0.00040 -0.00008 -0.00001 -0.00016 -0.00014 -0.00016 -0.00014 -0.00021 -0.00023 -0.00021 -0.00028 -0.00030 -0.00028 -0.00002 -0.00001 -0.00001 0.00003 0.00005 0.00004 -0.00011 -0.00009 -0.00010 -0.00011 0.00001 -0.00009 0.00012 0.00023 0.00013 0.00049 0.00061 0.00051 3.06705 3.09407 3.66159 3.68953 2.84345 2.81794 2.92822 2.94130 2.10513 2.92113 2.08923 2.09582 2.92282 2.09514 2.09128 2.92843 2.08558 2.10717 2.92468 2.08947 2.09153 2.92593 2.09248 2.09314 2.89454 2.07881 2.07557 2.08724 2.08421 2.09875 2.09211 2.08529 1.91827 1.95363 1.94365 1.89718 1.60729 1.91225 1.80170 2.01499 1.93020 1.89589 1.91459 1.90841 1.90828 1.90628 1.96116 1.93263 1.86476 1.92950 1.91752 1.85406 1.95757 1.85840 1.93833 1.90869 1.93960 1.85643 1.86918 1.88223 1.96953 1.90840 1.94290 1.89015 1.94487 1.90078 1.90947 1.91809 1.92207 1.86678 1.93678 1.91320 1.90899 1.92593 1.90435 1.87341 1.82027 1.80002 1.83515 1.99850 2.01819 1.96211 1.89978 1.91508 1.90034 1.92578 1.92572 1.89699 1.94360 1.90885 1.92253 1.90225 1.92066 1.86409 -1.70642 2.42116 0.64489 -1.51071 2.58265 0.42705 -1.89503 2.29494 0.23610 2.04702 -0.04619 -2.10503 0.06777 -2.02544 2.19890 1.06484 -3.12391 -1.04138 3.08913 -1.09962 0.98291 -0.81562 -2.86786 1.32839 -2.90177 1.32918 -0.75775 1.11999 -1.04718 -3.05895 -0.96693 -3.13410 1.13732 -3.05322 1.06279 -0.94898 -1.13113 3.06487 1.05096 0.97681 -1.11038 -3.12429 3.06434 0.97715 -1.03676 0.96631 -1.15245 3.09593 3.13521 1.01645 -1.01835 -1.10722 3.05720 1.02240 -0.98184 -3.11352 1.12004 1.07569 -1.05599 -3.10562 3.11996 0.98828 -1.06135 0.93459 3.04357 -1.16542 2.96962 -1.20458 0.86962 -1.22587 0.88311 2.95731 -0.94557 1.15794 -3.08155 1.16309 -3.01659 -0.97290 -3.06789 -0.96438 1.07931 0.95278 -1.15461 3.08985 3.07702 0.96964 -1.06909 -1.15185 3.02395 0.98522 -0.54266 -2.64506 1.54160 1.41128 -0.69112 -2.78764 -2.54835 1.63243 -0.46410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000018 0.003468 0.000919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.526686e-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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 2 3 4 11 5 8 6 7 14 9 15 16 10 17 18 12 19 20 13 21 22 13 23 24 12 25 26 27 28 29 30 1.6229 1.6373 1.9373 1.9522 1.5049 1.4915 1.5495 1.5564 1.114 1.5458 1.1056 1.1091 1.5467 1.1087 1.1067 1.5495 1.1036 1.115 1.5477 1.1057 1.1068 1.5484 1.1073 1.1076 1.5319 1.1001 1.0984 1.1045 1.1029 1.1106 1.1071 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 5 9 9 15 5 5 5 10 10 17 4 4 4 12 12 19 6 6 6 13 13 21 7 7 7 13 13 23 1 1 1 12 12 25 8 8 8 11 11 27 9 9 9 10 10 29 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 11 4 11 11 5 8 8 6 7 14 7 14 14 9 15 16 15 16 16 10 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 119.4669 109.9029 111.9625 111.3768 108.6752 92.0967 109.5737 103.2353 115.4261 110.5967 108.6025 109.6917 109.3479 109.3372 109.2425 112.3728 110.7294 106.8283 110.5588 109.872 106.2263 112.159 106.4802 111.0592 109.3654 111.126 106.3635 107.086 107.8283 112.8278 109.365 111.3352 108.3045 111.4319 108.9068 109.3997 109.9055 110.1246 106.9595 110.9702 109.6157 109.372 110.3471 109.1125 107.3447 104.2976 103.1237 105.1757 114.4989 115.6257 112.4168 108.8495 109.7352 108.8829 110.3314 110.3305 108.6914 111.3627 109.3691 110.1511 108.9905 110.0451 106.8048 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2 2 3 3 11 11 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 1 1 1 5 5 5 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 5 8 5 8 5 8 12 25 26 12 25 26 12 25 26 6 7 14 6 7 14 12 19 20 12 19 20 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 13 21 22 13 21 22 13 21 22 13 23 24 13 23 24 13 23 24 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 8 27 28 8 27 28 8 27 -97.7554 138.7579 36.9562 -86.5305 147.9594 24.4727 -108.5897 131.4881 13.5217 117.2878 -2.6344 -120.6008 3.8726 -116.0496 125.984 60.9571 -179.0476 -59.7206 176.9391 -63.0656 56.2614 -46.7307 -164.3275 76.1132 -166.261 76.1422 -43.4171 64.1553 -60.0262 -175.2787 -55.392 -179.5735 65.1741 -174.9561 60.8624 -54.39 -64.8069 175.5986 60.211 55.9625 -63.6319 -179.0196 175.585 55.9906 -59.3971 55.3517 -66.0522 177.3641 179.6277 58.2238 -58.3599 -63.4427 175.1534 58.5697 -56.2563 -178.3905 64.1714 61.6365 -60.4977 -177.9358 178.7626 56.6284 -60.8097 53.5328 174.3649 -66.7836 170.1189 -69.0491 49.8024 -70.2328 50.5993 169.4508 -54.1688 66.3545 -176.552 66.6521 -172.8246 -55.7311 -175.7612 -55.2379 61.8556 54.5917 -66.1539 177.036 176.299 55.5534 -61.2567 -65.9898 173.2646 56.4546 -31.0859 -151.5511 88.3326 80.8538 -39.6114 -159.7277 -146.0382 93.4966 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.16679999999997 AuxInfo=1/0/N:13,9,10,12,6,7,8,11,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:11.1,12.1/rA:30SO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s6;s7;s1;s8s11;s9s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448235 0.000000 1.448721 2.536155 0.000000 1.735690 2.598299 2.620184 0.000000 2.754976 3.605087 3.013973 1.476301 0.000000 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74092 1.22756 0.97488 1.00690 1.16021 0.35750 1.79905 1.79958 1.80047 0.20901 0.20859 0.20718 0.73647 0.73870 0.75704 0.50421 0.41155 0.20021 1.13255 0.85904 0.95826 1.02040 1.22535 1.17496 1.00488 0.46233 0.39367 0.31124 1.13252 0.85906 0.95569 1.02388 1.21439 1.20148 0.99625 0.46289 0.42023 0.30252 1.15941 0.83073 0.81425 0.87022 0.93845 0.88531 1.19633 0.24416 0.12889 0.38205 1.17434 0.81409 0.73157 0.57974 0.81710 0.90378 0.88077 0.02193 0.01348 0.07904 1.17423 0.81416 0.72253 0.64679 0.91264 0.88127 0.89443 0.17739 0.12634 0.12502 1.17424 0.81416 0.72298 0.64901 0.88962 0.89697 0.89793 0.12163 0.13921 0.15566 1.17429 0.81421 0.73318 0.60982 0.89721 0.80351 0.94407 0.10114 0.06247 0.19366 1.17423 0.81426 0.72329 0.60839 0.89299 0.89939 0.89104 0.11179 0.13010 0.14598 1.17424 0.81425 0.72389 0.60880 0.90354 0.89266 0.88452 0.14468 0.12660 0.12601 1.17415 0.81410 0.72541 0.70582 0.89432 0.86771 0.97409 0.13031 0.06796 0.25156 1.17420 0.81423 0.72119 0.63098 0.87827 0.88656 0.93030 0.10303 0.15267 0.17638 1.17425 0.81425 0.72491 0.60209 0.89208 0.86396 0.92283 0.15320 0.05378 0.19411 0.52229 0.21888 0.51832 0.22885 0.51714 0.27962 0.51616 0.26963 0.52346 0.24732 0.51834 0.22633 0.51993 0.26268 0.51541 0.24687 0.51968 0.28073 0.52002 0.28207 0.51842 0.26872 0.50724 0.21787 0.50786 0.19721 0.51438 0.24162 0.51338 0.23137 0.51940 0.28701 0.51996 0.27539 -0.1654 5.3692 -0.5687 5.4017 -79.1480 -89.9898 -92.4920 10.4778 2.8170 0.3529 8.0619 -2.7798 -5.2821 10.4778 2.8170 0.3529 3.7816 26.3046 -0.2956 -17.6264 20.2055 4.2900 -19.1708 16.4792 -0.5374 -1.1974 -2104.0179 -860.7370 -420.0820 44.8166 28.5267 49.9070 4.0225 4.7414 2.4740 -520.0818 -444.4542 -232.9380 -6.0831 3.0542 29.7079 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 0 186.16679999999997 AuxInfo=1/0/N:13,9,10,12,6,7,8,11,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:11.1,12.1/rA:30SO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s6;s7;s1;s8s11;s9s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622922 0.000000 1.637304 2.815833 0.000000 1.937318 2.920234 2.957421 0.000000 2.823383 3.726545 3.179825 1.504920 0.000000 3.185935 3.465307 3.494919 2.511292 1.549549 0.000000 4.232878 5.061181 4.683317 2.486283 1.556418 2.534083 0.000000 2.702017 3.972993 3.526144 1.491503 2.533137 3.880581 3.028097 0.000000 3.934905 3.716191 4.700838 3.063819 2.571809 1.545837 2.976063 4.462497 0.000000 4.821276 5.240092 5.643523 3.034914 2.575037 2.980668 1.546729 3.727986 2.557056 0.000000 1.952194 2.968972 2.922118 2.800180 4.101352 4.902553 5.181828 2.506291 5.489336 5.731287 0.000000 2.763105 3.810807 3.856206 2.446160 3.830827 4.928919 4.484808 1.549536 5.343493 4.920869 1.531871 0.000000 5.034224 5.048782 5.818380 3.640928 3.012918 2.556031 2.550283 4.746947 1.547675 1.548354 6.320072 5.811327 0.000000 2.983095 4.166598 2.764054 2.153032 1.113985 2.187517 2.192310 2.774692 3.525045 3.528068 4.192385 4.087378 4.002297 0.000000 2.695357 2.789149 2.833712 2.774987 2.199138 1.105595 3.506727 4.165977 2.193694 3.998561 4.600898 4.969939 3.518198 2.539802 0.000000 4.120228 4.466661 4.083545 3.442740 2.150862 1.109072 2.769246 4.670393 2.187510 3.365970 5.845958 5.858265 2.830482 2.438801 1.771341 0.000000 4.973389 5.786020 5.140722 3.422829 2.151920 2.751747 1.108718 3.996455 3.333373 2.181493 6.085873 5.494619 2.800188 2.448391 3.759310 2.522013 0.000000 4.555253 5.602505 4.980839 2.749988 2.210223 3.508846 1.106692 2.697669 4.004598 2.202508 5.114862 4.199006 3.519802 2.540651 4.372865 3.769066 1.773527 0.000000 3.693515 4.790793 4.570389 2.109637 2.897478 4.278193 2.798426 1.103647 4.623308 3.277503 3.459771 2.180187 4.548161 3.303601 4.790981 4.998246 3.815096 2.231741 0.000000 3.047638 4.551845 3.335830 2.181362 2.735026 4.188174 3.264250 1.115044 5.070657 4.324303 2.857471 2.213959 5.361406 2.516955 4.425004 4.794830 4.024651 2.781523 1.798430 0.000000 3.483625 3.030832 4.581515 2.760840 2.854873 2.172530 3.408444 4.137717 1.105707 2.857062 4.861571 4.736764 2.187043 3.870651 2.506053 3.091915 4.039013 4.277563 4.340254 4.920957 0.000000 4.618317 4.111759 5.260638 4.065943 3.521097 2.179730 3.969725 5.509087 1.106804 3.515785 6.301494 6.313938 2.190674 4.346991 2.515063 2.507663 4.136607 5.037688 5.721941 6.084318 1.778077 0.000000 5.877465 6.335652 6.656504 4.028134 3.528333 3.980864 2.183672 4.481661 3.518187 1.107301 6.655780 5.695085 2.194492 4.355465 5.039530 4.182204 2.516692 2.517753 3.821595 5.007313 3.870067 4.358001 0.000000 4.499198 4.847682 5.585331 2.715104 2.848355 3.393691 2.180777 3.272318 2.840739 1.107640 5.139078 4.216894 2.178840 3.866238 4.243490 4.051729 3.094678 2.540742 2.749957 4.092990 2.695123 3.854745 1.784451 0.000000 2.448765 3.666044 2.768764 3.447248 4.522993 5.396506 5.652411 2.979821 6.212510 6.427982 1.100075 2.225847 7.059639 4.338322 5.026330 6.222627 6.452904 5.499288 3.988711 2.913587 5.709328 7.007459 7.329435 5.947879 0.000000 2.477916 2.896589 3.583753 3.552810 4.916020 5.504784 6.013340 3.439168 5.898306 6.367855 1.098356 2.237941 6.821756 5.121995 5.101036 6.512732 6.949411 6.025620 4.286934 3.926684 5.121872 6.613382 7.314226 5.675696 1.827042 0.000000 3.720998 4.844418 4.577647 3.411221 4.671226 5.899440 5.170508 2.185604 6.372541 5.685895 2.177690 1.104515 6.725881 4.784013 5.969899 6.764206 6.146867 4.676043 2.574465 2.491836 5.803784 7.370631 6.338124 4.986844 2.470384 2.809590 0.000000 3.206372 3.829056 4.579718 2.728770 4.195752 5.126983 4.701169 2.173407 5.216404 4.781200 2.176481 1.102922 5.611876 4.698628 5.227137 6.132478 5.782283 4.504920 2.436082 3.105635 4.454247 6.163901 5.524785 3.895227 3.104312 2.435488 1.793651 0.000000 5.743203 5.832331 6.280947 4.396495 3.436472 2.848447 2.833787 5.475171 2.183790 2.179468 7.145261 6.675549 1.110628 4.236328 3.847012 2.672933 2.629920 3.830109 5.279334 5.926161 3.097691 2.492297 2.492656 3.089531 7.789856 7.718152 7.556425 6.583190 0.000000 5.733296 5.521888 6.687216 4.389750 4.011965 3.515122 3.510708 5.449427 2.191242 2.190480 6.912374 6.349222 1.107108 5.049896 4.359810 3.847949 3.819873 4.365628 5.157015 6.189267 2.501939 2.544957 2.543678 2.494071 7.750554 7.288995 7.265779 5.968255 1.780494 0.000000 1.1334955 0.5291582 0.4479400 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6443 LenP2D= 21442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.05D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 171 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -954.797014219678 -954.836420654214 -0.039406434537 -955.231949604957 -0.395528950743 -955.277231992293 -0.045282387336 -955.369589066977 -0.092357074684 -955.373347891718 -0.003758824740 -955.374502468320 -0.001154576603 -955.374755585951 -0.000253117630 -955.374762693681 -0.000007107731 -955.374643889930 0.000118803752 -955.374644330004 -0.000000440075 -955.374644317969 0.000000012036 -955.374644421052 -0.000000103083 -955.374644444343 -0.000000023291 -955.374644444991 -0.000000000647 -955.374644445158 -0.000000000168 -955.374644445168 -0.000000000009 -955.374644445184 -0.000000000016 -955.374644445 18 9.534023612111e+02 -4.370442224345e+03 1.398849685525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.50889483e-02 2.11239112e+00 -2.23744628e-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 16 8 8 7 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 -0.004156587 0.127524077 0.007951027 -0.012534813 -0.101313146 0.151689187 0.019007831 -0.094149296 -0.164980268 -0.036263865 0.047059667 0.004362447 0.005714708 -0.005679102 -0.001986377 -0.009100580 -0.003202038 -0.000260871 -0.011686276 -0.001489852 -0.000819687 0.005661503 -0.010063438 0.010500223 0.001390376 -0.001721238 0.004173686 -0.000869913 0.005041641 0.001981818 0.037411482 0.035888440 0.005289974 0.004979648 0.002375353 0.007122230 -0.002303917 -0.000880288 0.003548639 0.002896182 -0.002027671 -0.011420662 0.007906986 -0.003191319 -0.002116278 -0.003148915 -0.000687508 -0.006964434 -0.003024511 -0.003692104 -0.006102376 0.006045574 0.004256735 -0.001713656 -0.007220019 0.001431061 -0.000269748 0.000590005 0.005849776 -0.010836082 0.004806313 0.000718591 0.004360330 -0.002199110 -0.006931926 0.000969760 -0.004421516 0.006424020 -0.000346828 0.005316517 0.001125936 0.005931380 0.001270478 -0.002145265 -0.005024776 0.002854551 -0.004582931 0.002298003 0.003173585 0.004385607 -0.002231778 -0.001547211 0.000679017 0.004810326 -0.006125405 -0.001182745 -0.005935267 -0.004423099 0.000179946 0.006020059 0.164980268 0.032362629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.450363216966 -955.450376952895 -0.000013735929 -955.450376335568 0.000000617327 -955.450377053647 -0.000000718079 -955.450377156109 -0.000000102463 -955.450377176998 -0.000000020889 -955.450377178594 -0.000000001596 -955.450377179070 -0.000000000476 -955.450377179093 -0.000000000023 -955.450377179098 -0.000000000005 -955.450377179 10 9.515823745708e+02 -4.291080197255e+03 1.360779424572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -88.282205 -18.760753 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74109 1.22730 0.97850 1.00492 1.15415 0.56257 1.79741 1.79659 1.79590 0.21042 0.20956 0.20829 0.69061 0.68895 0.69545 0.55916 0.43332 0.27628 1.13288 0.85889 0.98023 1.02125 1.20840 1.05490 0.99403 0.49746 0.39931 0.38221 1.13287 0.85892 0.97805 1.02120 1.19537 1.20203 0.85757 0.50132 0.48816 0.31113 1.15991 0.83025 0.85903 0.91479 0.86240 0.84361 1.14753 0.21777 0.13636 0.35602 1.17441 0.81408 0.73097 0.60292 0.81323 0.89376 0.86517 0.03496 0.01260 0.11140 1.17428 0.81418 0.72114 0.66133 0.90785 0.87000 0.88660 0.18242 0.12277 0.12006 1.17430 0.81418 0.72286 0.65399 0.87387 0.88907 0.89120 0.13309 0.15029 0.14518 1.17433 0.81421 0.73188 0.63067 0.87662 0.82752 0.92748 0.10358 0.09363 0.18295 1.17428 0.81428 0.72240 0.62427 0.88731 0.89404 0.87942 0.11152 0.13457 0.14050 1.17429 0.81428 0.72274 0.62663 0.90154 0.88307 0.87114 0.13795 0.12731 0.12066 1.17438 0.81408 0.73027 0.74098 0.83930 0.82266 0.96390 0.13632 0.08081 0.25819 1.17426 0.81425 0.72423 0.62689 0.87321 0.87442 0.92544 0.11615 0.12475 0.16574 1.17431 0.81427 0.72351 0.62147 0.88283 0.85251 0.91563 0.15477 0.06155 0.18701 0.51307 0.22900 0.51306 0.23542 0.51269 0.28755 0.51176 0.27843 0.51787 0.27278 0.51136 0.23239 0.50982 0.26664 0.51116 0.25384 0.51480 0.29009 0.51505 0.29150 0.51265 0.27763 0.50532 0.20874 0.50571 0.20455 0.50887 0.25479 0.51043 0.24101 0.51385 0.29885 0.51521 0.28445 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 S O O N 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 0.969537 -0.529565 -0.546613 -0.327675 -0.053510 -0.460626 -0.448038 -0.362879 -0.382579 -0.379601 -0.560893 -0.419342 -0.387857 0.257921 0.251512 0.199766 0.209809 0.209343 0.256251 0.223540 0.234999 0.195110 0.193448 0.209717 0.285936 0.289744 0.236347 0.248561 0.187302 0.200335 0.00000 8.23641826e-03 2.32833330e+00 5.04038281e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0209 5.9180 0.1281 5.9195 -78.3806 -91.4415 -92.7169 11.3308 5.3109 -0.0127 9.1324 -3.9285 -5.2039 11.3308 5.3109 -0.0127 7.7206 36.1358 12.3500 -17.9796 22.5493 11.6749 -19.3104 16.7372 -0.1512 -2.5112 -2184.8598 -932.4621 -463.6099 55.4820 56.2913 64.9176 8.8765 36.7224 -4.3535 -547.1106 -467.3094 -251.3936 -9.7281 6.3463 32.0145 0 -955.4503772 3.759E-9 4.182E-5 6.7897055,-2.9207483,-3.8689572,8.4241365,3.9485366,-0.0094744 C01 [X(C9H17N1O2S1)] 0.0082364 2.3283333 0.0504038 @ 0.000058487 -0.000069840 -0.000131200 0.000005905 -0.000030257 0.000130584 -0.000018364 0.000024552 0.000003368 -0.000061627 0.000119988 -0.000087647 0.000060492 0.000006348 0.000108132 0.000011880 0.000017870 -0.000033744 -0.000027802 -0.000002784 -0.000030495 -0.000132859 -0.000119670 0.000020146 0.000010108 -0.000018544 -0.000014797 0.000001146 -0.000017446 -0.000034021 0.000035094 0.000118935 0.000036790 0.000092186 -0.000032997 0.000008768 -0.000003184 0.000001059 0.000003302 -0.000011102 -0.000001239 -0.000012309 0.000002086 0.000002268 0.000015862 -0.000002472 -0.000028037 0.000016445 -0.000001456 -0.000018393 -0.000001035 -0.000005133 -0.000025710 -0.000010007 0.000023431 0.000011378 -0.000012314 0.000014118 0.000014900 -0.000010497 -0.000000296 0.000009638 0.000006575 0.000012742 -0.000000908 0.000010256 -0.000002742 -0.000001996 -0.000004940 -0.000009881 0.000005022 0.000001693 0.000003445 0.000014451 0.000016362 -0.000016727 -0.000007388 0.000004001 -0.000018371 0.000023658 0.000007268 -0.000018600 0.000019356 0.000002547 0.000005084 -0.000009753 -0.000001855 -0.000005589 -0.000004461 -0.000007236 186.16679999999997 AuxInfo=1/0/N:13,9,10,12,6,7,8,11,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:11.1,12.1/rA:30SO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s6;s7;s1;s8s11;s9s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000052612 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:13,9,10,12,6,7,8,11,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:11.1,12.1/rA:30SO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s6;s7;s1;s8s11;s9s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19161.inp" -scrdir="/scratch/" chk=000052612-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 000052612 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 32 16 16 14 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 15.9949146 15.9949146 14.0030740 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 2 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 (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| 0.000255 0.000059 0.026043 0.006345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.523220e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.2679978509 172 392 172 55 55 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 30 30 30 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 0 186.16679999999997 AuxInfo=1/0/N:13,9,10,12,6,7,8,11,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:11.1,12.1/rA:30SO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s6;s7;s1;s8s11;s9s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622922 0.000000 1.637304 2.815832 0.000000 1.937318 2.920234 2.957421 0.000000 2.823383 3.726546 3.179825 1.504920 0.000000 3.185935 3.465307 3.494919 2.511292 1.549549 0.000000 4.232878 5.061181 4.683317 2.486283 1.556418 2.534082 0.000000 2.702017 3.972994 3.526145 1.491503 2.533136 3.880582 3.028097 0.000000 3.934904 3.716191 4.700838 3.063819 2.571810 1.545837 2.976063 4.462497 0.000000 4.821276 5.240093 5.643523 3.034914 2.575037 2.980668 1.546729 3.727986 2.557057 0.000000 1.952194 2.968973 2.922118 2.800180 4.101352 4.902553 5.181828 2.506291 5.489336 5.731287 0.000000 2.763105 3.810808 3.856207 2.446160 3.830827 4.928919 4.484807 1.549537 5.343492 4.920868 1.531871 0.000000 5.034224 5.048782 5.818381 3.640928 3.012918 2.556031 2.550283 4.746946 1.547675 1.548354 6.320072 5.811327 0.000000 2.983095 4.166598 2.764055 2.153032 1.113984 2.187516 2.192309 2.774692 3.525044 3.528067 4.192386 4.087378 4.002296 0.000000 2.695358 2.789150 2.833712 2.774986 2.199138 1.105594 3.506726 4.165977 2.193693 3.998561 4.600899 4.969939 3.518197 2.539801 0.000000 4.120229 4.466661 4.083546 3.442740 2.150862 1.109071 2.769246 4.670393 2.187510 3.365970 5.845959 5.858266 2.830482 2.438801 1.771341 0.000000 4.973389 5.786020 5.140722 3.422829 2.151920 2.751747 1.108718 3.996454 3.333373 2.181493 6.085873 5.494619 2.800188 2.448391 3.759310 2.522014 0.000000 4.555253 5.602505 4.980840 2.749988 2.210223 3.508846 1.106692 2.697668 4.004598 2.202507 5.114862 4.199005 3.519802 2.540651 4.372864 3.769067 1.773527 0.000000 3.693515 4.790794 4.570390 2.109637 2.897478 4.278193 2.798426 1.103647 4.623308 3.277502 3.459771 2.180186 4.548161 3.303601 4.790980 4.998246 3.815096 2.231740 0.000000 3.047638 4.551845 3.335830 2.181362 2.735026 4.188174 3.264250 1.115043 5.070658 4.324304 2.857471 2.213959 5.361406 2.516956 4.425004 4.794831 4.024651 2.781523 1.798430 0.000000 3.483625 3.030832 4.581515 2.760840 2.854873 2.172530 3.408445 4.137718 1.105707 2.857062 4.861572 4.736764 2.187044 3.870650 2.506053 3.091915 4.039013 4.277564 4.340255 4.920958 0.000000 4.618316 4.111759 5.260637 4.065942 3.521097 2.179729 3.969725 5.509086 1.106803 3.515785 6.301494 6.313938 2.190674 4.346990 2.515062 2.507662 4.136607 5.037687 5.721941 6.084318 1.778076 0.000000 5.877465 6.335652 6.656504 4.028135 3.528333 3.980864 2.183672 4.481661 3.518186 1.107301 6.655780 5.695084 2.194492 4.355465 5.039529 4.182205 2.516691 2.517754 3.821596 5.007314 3.870068 4.358001 0.000000 4.499198 4.847683 5.585332 2.715105 2.848356 3.393691 2.180777 3.272319 2.840739 1.107640 5.139079 4.216894 2.178839 3.866238 4.243489 4.051729 3.094678 2.540742 2.749958 4.092991 2.695123 3.854744 1.784451 0.000000 2.448765 3.666045 2.768764 3.447248 4.522993 5.396507 5.652412 2.979822 6.212510 6.427982 1.100075 2.225848 7.059639 4.338323 5.026330 6.222628 6.452904 5.499288 3.988712 2.913587 5.709328 7.007459 7.329435 5.947880 0.000000 2.477916 2.896589 3.583753 3.552809 4.916020 5.504784 6.013340 3.439169 5.898305 6.367854 1.098356 2.237941 6.821756 5.121995 5.101036 6.512732 6.949411 6.025620 4.286935 3.926683 5.121872 6.613381 7.314226 5.675696 1.827042 0.000000 3.720998 4.844419 4.577647 3.411221 4.671226 5.899440 5.170507 2.185604 6.372541 5.685894 2.177690 1.104515 6.725880 4.784013 5.969899 6.764206 6.146866 4.676042 2.574465 2.491835 5.803785 7.370630 6.338124 4.986844 2.470384 2.809591 0.000000 3.206371 3.829056 4.579717 2.728769 4.195752 5.126982 4.701169 2.173407 5.216404 4.781200 2.176481 1.102921 5.611875 4.698628 5.227136 6.132478 5.782282 4.504919 2.436082 3.105634 4.454247 6.163900 5.524785 3.895228 3.104312 2.435487 1.793651 0.000000 5.743203 5.832331 6.280948 4.396496 3.436472 2.848447 2.833787 5.475172 2.183790 2.179469 7.145261 6.675549 1.110628 4.236328 3.847011 2.672933 2.629920 3.830109 5.279334 5.926162 3.097691 2.492297 2.492656 3.089531 7.789857 7.718152 7.556425 6.583190 0.000000 5.733296 5.521889 6.687217 4.389751 4.011966 3.515122 3.510709 5.449428 2.191242 2.190481 6.912375 6.349223 1.107109 5.049896 4.359810 3.847949 3.819873 4.365629 5.157016 6.189268 2.501940 2.544958 2.543678 2.494071 7.750555 7.288995 7.265779 5.968255 1.780494 0.000000 C9H17NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:13,9,10,12,6,7,8,11,5,4,2,3,1/E:(2,3)(5,6)(11,12)/CRV:11.1,12.1/rA:30SO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s6;s7;s1;s8s11;s9s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1334954 0.5291582 0.4479400 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= 6786 NPrTT= 33219 LenC2= 6443 LenP2D= 21442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.05D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -954.841370636276 -954.996550603353 -0.155179967076 -954.702161807771 0.294388795582 -954.682115439078 0.020046368692 -955.424439586751 -0.742324147673 -955.364575331213 0.059864255538 -955.393278117390 -0.028702786178 -955.447211659247 -0.053933541857 -955.449983843205 -0.002772183957 -955.450099743007 -0.000115899803 -955.450106883290 -0.000007140283 -955.450423902917 -0.000317019626 -955.450418808478 0.000005094438 -955.450425031328 -0.000006222849 -955.450424966437 0.000000064891 -955.450425031953 -0.000000065516 -955.450425045666 -0.000000013714 -955.450425046129 -0.000000000462 -955.450425046196 -0.000000000067 -955.450425046243 -0.000000000047 -955.450425046 20 9.515821268604e+02 -4.291079825506e+03 1.360779275749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282456. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.92D-15 1.08D-09 XBig12= 2.24D+02 6.42D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.92D-15 1.08D-09 XBig12= 1.44D+02 3.41D+00. 90 vectors produced by pass 2 Test12= 6.92D-15 1.08D-09 XBig12= 4.67D-01 1.10D-01. 90 vectors produced by pass 3 Test12= 6.92D-15 1.08D-09 XBig12= 1.40D-04 1.04D-03. 48 vectors produced by pass 4 Test12= 6.92D-15 1.08D-09 XBig12= 1.51D-08 1.31D-05. 5 vectors produced by pass 5 Test12= 6.92D-15 1.08D-09 XBig12= 5.07D-13 1.06D-07. 3 vectors produced by pass 6 Test12= 6.92D-15 1.08D-09 XBig12= 2.17D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.050 -0.198 131.961 2.535 1.045 113.931 240.200 17.472 268.150 -7.639 6.395 262.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1494.400S 2017-05-18T11:02:12.000+02:00 -88.28221 -18.76075 -18.75947 -14.03647 -9.95907 -9.95456 -9.93998 -9.93955 -9.90310 -9.89050 -9.88794 -9.88522 -9.87820 -7.87409 -5.89398 -5.89241 -5.89092 -0.96429 -0.87099 -0.85357 -0.76567 -0.72907 -0.67889 -0.66599 -0.65861 -0.58131 -0.56778 -0.54183 -0.53113 -0.49009 -0.47181 -0.45082 -0.43848 -0.42259 -0.40709 -0.40216 -0.39641 -0.38650 -0.38175 -0.37305 -0.35349 -0.34537 -0.33480 -0.33439 -0.32954 -0.32093 -0.29540 -0.27504 -0.26477 -0.26273 -0.24671 -0.23819 -0.23455 -0.22931 -0.20723 -0.09054 -0.04791 -0.01222 0.01504 0.06598 0.07554 0.07911 0.09340 0.09764 0.10464 0.11327 0.11666 0.12164 0.13390 0.14550 0.15499 0.15692 0.16505 0.17654 0.17955 0.18137 0.18395 0.18950 0.19200 0.20176 0.21434 0.21729 0.21998 0.22630 0.23279 0.23909 0.25250 0.26757 0.26905 0.28189 0.29677 0.30440 0.30970 0.32459 0.32713 0.34254 0.35669 0.36314 0.36761 0.38444 0.40874 0.41396 0.43100 0.43913 0.45642 0.46995 0.48302 0.48931 0.49975 0.51450 0.53283 0.56099 0.56634 0.60703 0.64060 0.66401 0.68481 0.71754 0.73520 0.73846 0.78312 0.78886 0.80514 0.82810 0.84442 0.86809 0.87561 0.91418 0.93185 0.93910 0.96478 0.98846 1.01896 1.02042 1.03921 1.06009 1.06558 1.09430 1.10389 1.11335 1.12659 1.14022 1.16694 1.17286 1.18150 1.19664 1.23741 1.26904 1.31281 1.33196 1.39189 1.42840 1.43771 1.47573 1.59983 5.09279 5.13919 5.19578 7.33679 22.45782 22.48595 22.55710 22.60234 22.61621 22.62348 22.65394 22.67914 22.69114 31.49755 41.42035 41.44791 191.56453 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 S O O N 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 0.969511 -0.529567 -0.546593 -0.327694 -0.053354 -0.460662 -0.448049 -0.363021 -0.382621 -0.379610 -0.560939 -0.419380 -0.387781 0.257866 0.251522 0.199773 0.209820 0.209334 0.256284 0.223594 0.235004 0.195115 0.193443 0.209709 0.285966 0.289765 0.236368 0.248585 0.187291 0.200321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C C C C C C 0.969511 -0.529567 -0.546593 -0.327694 0.204512 -0.009366 -0.028895 0.116858 0.047497 0.023541 0.014792 0.065573 -0.000169 0.00000 8.12849221e-02 2.32674356e+00 -5.83349619e-02 1.48050255e+02 -1.98227818e-01 1.31960591e+02 2.53454595e+00 1.04468978e+00 1.13930552e+02 -5.7108 -0.0017 -0.0012 0.0019 12.8679 18.3096 44.3936 57.1950 89.9679 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.9120 56.9785 89.9442 125.9341 153.4326 177.8569 206.8375 247.7498 263.1819 284.3945 295.1484 351.2997 370.7407 389.4600 431.5841 442.8490 471.5558 490.6875 524.4135 589.8032 649.5375 777.8481 780.4801 802.9705 816.9975 828.5999 861.0978 869.3107 872.7178 907.7265 926.4707 930.2287 950.6368 1005.0807 1013.8985 1028.0746 1048.7939 1052.6033 1080.3857 1090.1838 1114.7633 1129.6220 1137.0459 1155.1632 1174.3000 1216.8954 1241.2669 1249.1876 1255.9432 1267.1617 1296.5225 1314.0122 1328.8106 1336.3085 1338.9761 1342.5254 1352.1822 1353.4933 1370.9774 1423.9955 1450.7596 1455.3216 1459.5080 1464.1839 1468.1196 1469.7081 1483.0896 2914.4699 2926.3637 2958.8041 2977.1449 2980.9283 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1.0048 1.6163 1.2882 1.2009 1.1211 1.1813 1.1436 1.1789 1.2251 1.5899 1.3271 1.3648 1.4518 1.4980 1.4573 1.5246 1.5528 1.5103 1.3061 1.3549 1.3549 1.3623 1.3721 1.3742 1.3826 1.4086 5.3482 5.4586 5.4858 5.5370 5.5658 5.5936 5.6242 5.7115 5.9171 5.9458 5.9904 6.0239 5.9930 6.0844 5.8562 6.2177 6.5579 1.4897 2.8347 0.5594 4.8934 2.4657 4.5159 0.8786 3.4314 0.1282 5.6819 8.1222 4.2684 23.4289 4.0880 16.8282 7.4844 18.8149 2.0046 0.8626 36.7976 2.7493 2.0065 0.2848 0.2025 72.9152 3.9036 8.3606 4.2033 9.0399 14.4674 2.4433 63.1590 7.7442 21.2964 11.1186 13.1710 1.9617 2.4571 9.4997 1.4232 1.6904 5.4067 9.2411 7.5120 4.4913 5.6481 6.3583 12.3084 0.8759 1.9767 2.8905 2.7255 0.3119 7.4497 0.8373 3.1114 1.7342 1.1809 19.2798 10.3396 9.8647 4.6511 8.1301 5.5552 11.6152 17.1536 11.7108 53.0730 18.8750 42.4537 11.5101 41.9466 55.7227 26.2212 25.3996 66.7244 40.9536 8.8718 45.7785 16.4973 75.3162 0.9369 13.4031 0.9248 16 8 8 7 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 -0.06 -0.01 0.04 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