Gaussian 09 GINC-KIMIK2027 CBGUSER 000245740 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.2315999999999 0 1 AuxInfo=1/0/N:18,17,16,15,14,13,4,5,6,7,12,8,11,10,9,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3/rA:35SONCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s1;;s10;s9s10;s9;s11s13;s10;s11;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31764.inp" -scrdir="/scratch/" chk=000245740.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245740 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R37 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 8 9 6 7 4 5 8 6 19 20 7 21 22 23 24 25 26 27 28 12 13 11 12 15 14 16 29 14 30 31 17 32 18 33 18 34 35 1.8303 1.7612 1.4431 1.4409 1.5002 1.5027 1.4803 1.5361 1.1109 1.1134 1.5374 1.1107 1.1111 1.1043 1.104 1.1041 1.1042 1.1117 1.1105 1.3698 1.4247 1.4198 1.4318 1.4313 1.4325 1.431 1.095 1.3721 1.0909 1.089 1.3724 1.089 1.3726 1.0888 1.4258 1.0887 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 8 6 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 2 2 2 4 4 23 2 2 2 5 5 25 1 1 1 3 3 27 1 1 12 11 11 12 10 10 14 9 9 10 9 9 14 11 11 13 10 10 17 11 11 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 7 5 8 8 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 3 27 28 27 28 28 12 13 13 12 15 15 14 16 16 10 29 29 14 30 30 13 31 31 17 32 32 18 33 33 18 34 34 17 35 35 105.6173 112.2993 110.0235 111.8929 111.0081 108.5229 112.8605 108.5887 109.913 109.5726 107.3378 108.4603 108.5828 112.8448 109.7198 109.7017 107.4968 110.6849 108.9825 102.3723 111.791 112.2102 110.3771 110.6292 102.47 109.0394 112.1616 111.7311 110.4024 108.2633 105.1884 109.43 115.468 110.3988 107.8714 122.3813 115.7692 121.7861 119.3491 119.2072 121.4432 119.2547 119.1535 121.5918 119.5096 121.4346 119.0556 119.4811 119.6195 120.8994 120.6156 118.6287 120.7555 120.4069 118.5918 121.0012 120.4115 118.6718 120.9167 120.3852 120.9172 118.6977 120.4357 120.8825 118.6818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 7 7 7 6 6 6 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 13 13 1 1 12 12 12 12 15 15 11 11 15 15 11 11 12 12 10 10 16 16 10 10 14 14 9 9 30 30 10 10 32 32 11 11 33 33 15 15 34 34 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 9 9 6 6 6 7 7 7 4 4 4 4 4 4 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 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 3 27 28 12 13 4 23 24 5 25 26 6 19 20 6 19 20 7 21 22 7 21 22 1 27 28 1 27 28 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 10 29 10 29 14 30 14 30 14 16 14 16 9 29 9 29 17 32 17 32 13 31 13 31 18 33 18 33 11 31 11 31 18 34 18 34 17 35 17 35 16 35 16 35 73.4512 -162.5762 -46.921 -50.9078 131.9434 58.5409 -64.7918 178.3083 -58.5903 -178.3296 64.669 58.8661 -63.2119 177.9066 -177.2391 60.6829 -58.1986 -58.9082 -178.0861 62.8475 176.6845 57.5065 -61.5599 74.7744 -42.7913 -165.4596 -161.885 80.5493 -42.1189 -57.7384 63.9566 -171.4131 66.1195 -172.1855 -47.5552 -176.1581 -54.4631 70.1673 57.847 171.5792 -63.8403 176.3073 -69.9605 54.6199 -65.8145 47.9177 172.4982 -177.5532 2.6049 -0.5741 179.5841 177.2203 -2.8527 0.053 179.98 -0.2138 179.815 -179.9519 0.0769 0.6462 -179.5082 -179.6218 0.2239 -0.062 179.8263 -179.7945 0.0939 -0.3063 179.8828 179.6642 -0.1466 -0.0356 -179.9973 179.9938 0.0321 0.3928 -179.8004 -179.5333 0.2735 0.0047 179.9484 -179.8809 0.0628 -0.022 -179.9736 179.9388 -0.0128 0.038 179.9906 -179.9069 0.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 210 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= 10731 NPrTT= 53729 LenC2= 9545 LenP2D= 30542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.62D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00561 0.00601 0.00732 0.01013 0.01337 0.01487 0.01701 0.01729 0.01734 0.01860 0.01927 0.01943 0.01966 0.02042 0.02070 0.02097 0.02118 0.02164 0.02240 0.02272 0.02776 0.03133 0.04307 0.05024 0.05042 0.05467 0.05753 0.06183 0.06268 0.06489 0.06765 0.08490 0.08817 0.08895 0.09104 0.10799 0.11040 0.11628 0.11746 0.13271 0.13742 0.14839 0.15175 0.15932 0.16000 0.16000 0.16001 0.16016 0.16096 0.16492 0.17961 0.19564 0.21911 0.21957 0.22191 0.22324 0.22776 0.22935 0.23740 0.24476 0.25388 0.25587 0.27633 0.28867 0.29433 0.31435 0.32250 0.32436 0.32485 0.32512 0.32566 0.32675 0.33156 0.33214 0.33239 0.33342 0.33800 0.34308 0.34699 0.34924 0.34936 0.34945 0.34960 0.35146 0.36828 0.37305 0.37860 0.38351 0.38866 0.39213 0.39950 0.40941 0.41852 0.43303 0.48516 0.49112 0.49815 0.52514 RFO step: Lambda=-6.30301592D-09. 1 2 0.00090989 0.00000045 0.00000020 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.60501 3.47989 2.78606 2.77855 2.80337 2.81152 2.76072 2.90285 2.11324 2.09024 2.90824 2.09182 2.11163 2.09997 2.08270 2.08347 2.10205 2.10529 2.08362 2.64122 2.71126 2.73969 2.70985 2.71272 2.71157 2.70877 2.07134 2.63596 2.06964 2.07227 2.64003 2.07253 2.64058 2.07265 2.70623 2.07058 2.07022 1.77638 1.91352 1.95062 1.98981 1.98473 1.91546 1.94001 1.89131 1.91060 1.91715 1.88902 1.90904 1.90320 1.94969 1.91251 1.90206 1.88703 1.94151 1.91342 1.84168 1.91188 1.94045 1.91378 1.94147 1.84341 1.91548 1.93826 1.91012 1.91417 1.99364 1.78457 1.86718 1.98982 1.91317 1.90798 2.14230 2.03739 2.10324 2.08531 2.07312 2.12466 2.06974 2.08013 2.13332 2.09978 2.08532 2.09801 2.09471 2.08369 2.10471 2.11326 2.07827 2.09157 2.10808 2.07488 2.10023 2.10746 2.07544 2.10028 2.10062 2.09676 2.08580 2.09695 2.09892 2.08731 1.34411 -2.78082 -0.77629 -0.65646 2.50926 1.02208 -1.09519 3.12834 -1.02768 -3.13233 1.08873 0.97892 -1.13712 3.07240 -3.02339 1.14376 -0.92991 -0.98069 -3.07189 1.12662 3.01901 0.92781 -1.15686 1.22568 -0.81759 -2.96266 -2.79354 1.44637 -0.69870 -0.99541 1.12275 -3.04250 1.13823 -3.02680 -0.90886 -3.07306 -0.95490 1.16303 1.00368 3.05150 -1.11587 3.08915 -1.14621 0.96961 -1.13238 0.91544 3.03125 -3.14124 -0.01289 -0.02466 3.10369 3.12418 -0.03008 0.00614 3.13507 -0.00677 3.13242 -3.13349 0.00569 0.02482 -3.10344 -3.13209 0.02283 -0.00426 3.13532 -3.13064 0.00894 -0.01162 -3.13991 3.13246 0.00417 -0.00316 3.13968 3.13594 -0.00441 0.01219 3.14038 -3.11659 0.01160 0.00019 3.14109 -3.13936 0.00155 -0.00094 -3.14076 3.13939 -0.00042 0.00248 -3.14088 -3.13843 0.00140 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 0.00000 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 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-0.00002 0.00005 -0.00005 0.00007 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00021 0.00022 0.00023 -0.00118 -0.00116 0.00003 -0.00003 -0.00003 0.00001 0.00005 0.00007 -0.00007 -0.00010 -0.00005 -0.00005 -0.00008 -0.00002 0.00009 0.00003 0.00010 0.00009 0.00003 0.00010 0.00034 0.00034 0.00026 0.00039 0.00038 0.00030 0.00001 0.00005 0.00009 0.00004 0.00008 0.00012 0.00002 0.00006 0.00010 -0.00009 -0.00013 -0.00011 -0.00008 -0.00013 -0.00011 -0.00009 -0.00014 -0.00012 -0.00001 0.00017 -0.00003 0.00015 -0.00002 0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00004 -0.00015 0.00002 -0.00016 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 3.60520 3.48000 2.78607 2.77855 2.80332 2.81153 2.76067 2.90285 2.11322 2.09025 2.90822 2.09183 2.11162 2.09997 2.08270 2.08347 2.10204 2.10527 2.08361 2.64122 2.71120 2.73969 2.70987 2.71273 2.71156 2.70879 2.07133 2.63601 2.06962 2.07227 2.64002 2.07253 2.64057 2.07265 2.70625 2.07057 2.07022 1.77624 1.91353 1.95068 1.98977 1.98473 1.91546 1.94002 1.89129 1.91062 1.91717 1.88899 1.90907 1.90317 1.94969 1.91256 1.90205 1.88700 1.94150 1.91343 1.84164 1.91192 1.94043 1.91380 1.94147 1.84338 1.91548 1.93823 1.91017 1.91417 1.99361 1.78458 1.86711 1.98984 1.91321 1.90800 2.14210 2.03751 2.10332 2.08528 2.07312 2.12468 2.06978 2.08012 2.13329 2.09975 2.08530 2.09806 2.09466 2.08376 2.10470 2.11326 2.07825 2.09160 2.10809 2.07487 2.10023 2.10747 2.07543 2.10028 2.10061 2.09675 2.08582 2.09695 2.09891 2.08733 1.34432 -2.78060 -0.77606 -0.65764 2.50811 1.02211 -1.09521 3.12831 -1.02767 -3.13228 1.08880 0.97885 -1.13722 3.07235 -3.02343 1.14368 -0.92994 -0.98060 -3.07186 1.12672 3.01910 0.92784 -1.15677 1.22603 -0.81726 -2.96240 -2.79315 1.44675 -0.69839 -0.99540 1.12280 -3.04241 1.13827 -3.02672 -0.90875 -3.07304 -0.95484 1.16313 1.00359 3.05136 -1.11598 3.08907 -1.14634 0.96950 -1.13248 0.91529 3.03113 -3.14125 -0.01271 -0.02469 3.10384 3.12416 -0.03007 0.00615 3.13511 -0.00679 3.13243 -3.13350 0.00571 0.02485 -3.10359 -3.13207 0.02267 -0.00426 3.13530 -3.13063 0.00893 -0.01161 -3.13991 3.13243 0.00414 -0.00317 3.13965 3.13596 -0.00441 0.01219 3.14039 -3.11661 0.01159 0.00017 3.14108 -3.13936 0.00155 -0.00096 -3.14076 3.13939 -0.00041 0.00251 -3.14086 -3.13841 0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.004269 0.000910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.973067e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 8 9 6 7 4 5 8 6 19 20 7 21 22 23 24 25 26 27 28 12 13 11 12 15 14 16 29 14 30 31 17 32 18 33 18 34 35 1.9077 1.8415 1.4743 1.4703 1.4835 1.4878 1.4609 1.5361 1.1183 1.1061 1.539 1.1069 1.1174 1.1113 1.1021 1.1025 1.1124 1.1141 1.1026 1.3977 1.4347 1.4498 1.434 1.4355 1.4349 1.4334 1.0961 1.3949 1.0952 1.0966 1.397 1.0967 1.3973 1.0968 1.4321 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 8 6 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 2 2 2 4 4 23 2 2 2 5 5 25 1 1 1 3 3 27 1 1 12 11 11 12 10 10 14 9 9 10 9 9 14 11 11 13 10 10 17 11 11 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 7 5 8 8 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 3 27 28 27 28 28 12 13 13 12 15 15 14 16 16 10 29 29 14 30 30 13 31 31 17 32 32 18 33 33 18 34 34 17 35 35 101.7791 109.6364 111.7625 114.0077 113.7164 109.7478 111.1542 108.3639 109.4691 109.8444 108.2331 109.3801 109.0454 111.709 109.5786 108.9802 108.1188 111.2403 109.6308 105.5207 109.5426 111.1798 109.6516 111.2382 105.6196 109.749 111.0539 109.4417 109.6738 114.2274 102.2481 106.9814 114.0084 109.6166 109.3192 122.7448 116.7338 120.5069 119.4794 118.781 121.7339 118.5872 119.1826 122.23 120.3086 119.4801 120.2069 120.0182 119.3866 120.5912 121.0811 119.0762 119.8383 120.7839 118.8817 120.3343 120.7488 118.914 120.3372 120.3566 120.1356 119.5077 120.1463 120.2594 119.5942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 7 7 7 6 6 6 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 13 13 1 1 12 12 12 12 15 15 11 11 15 15 11 11 12 12 10 10 16 16 10 10 14 14 9 9 30 30 10 10 32 32 11 11 33 33 15 15 34 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 8 8 8 9 9 6 6 6 7 7 7 4 4 4 4 4 4 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 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 3 27 28 12 13 4 23 24 5 25 26 6 19 20 6 19 20 7 21 22 7 21 22 1 27 28 1 27 28 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 10 29 10 29 14 30 14 30 14 16 14 16 9 29 9 29 17 32 17 32 13 31 13 31 18 33 18 33 11 31 11 31 18 34 18 34 17 35 17 35 16 35 16 77.0118 -159.3294 -44.4782 -37.6123 143.7702 58.5609 -62.7495 179.2407 -58.8818 -179.4694 62.3799 56.0882 -65.152 176.0354 -173.2272 65.5326 -53.28 -56.1895 -176.0065 64.5507 172.9764 53.1594 -66.2834 70.2265 -46.8446 -169.748 -160.0581 82.8709 -40.0325 -57.0329 64.3289 -174.3225 65.2155 -173.4226 -52.0741 -176.0735 -54.7117 66.6369 57.5066 174.838 -63.9346 176.9955 -65.6731 55.5543 -64.8808 52.4506 173.678 -179.98 -0.7385 -1.413 177.8285 179.0022 -1.7233 0.3518 179.6263 -0.3877 179.4745 -179.536 0.3262 1.422 -177.814 -179.4558 1.3083 -0.2441 179.6404 -179.3723 0.5122 -0.6656 -179.9033 179.4766 0.2389 -0.1808 179.8902 179.6761 -0.2529 0.6985 179.9305 -178.5672 0.6648 0.011 179.9714 -179.8719 0.0886 -0.0541 -179.952 179.8739 -0.024 0.142 -179.9593 -179.8187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.2315999999999 AuxInfo=1/0/N:18,17,16,15,14,13,4,5,6,7,12,8,11,10,9,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3/rA:35SONCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s1;;s10;s9s10;s9;s11s13;s10;s11;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.394416 0.000000 2.690634 2.856368 0.000000 3.243028 2.451190 1.500242 0.000000 4.042909 2.449600 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74100 1.22741 0.97705 1.00777 1.06942 0.84042 1.78983 1.80479 1.80347 0.21174 0.20985 0.21043 0.59728 0.78311 0.76114 0.24845 0.73827 0.74403 1.13234 0.85941 0.94579 0.88280 1.19766 1.24170 0.99408 0.39470 0.41649 0.16982 1.15954 0.83074 0.83983 0.76159 1.13792 0.93177 0.90517 0.35828 0.09762 0.07593 1.17432 0.81420 0.73239 0.61243 0.90089 0.90710 0.82779 0.16455 0.09107 0.09778 1.17434 0.81420 0.73419 0.61279 0.91450 0.85400 0.86234 0.18951 0.06076 0.13617 1.17439 0.81415 0.74762 0.59939 0.93093 0.83320 0.83498 0.19513 0.07771 0.11499 1.17439 0.81415 0.74732 0.59658 0.91494 0.91182 0.77241 0.18163 0.12357 0.08103 1.17436 0.81416 0.72436 0.79016 0.89263 0.82450 0.91022 0.21341 0.10903 0.22020 1.17433 0.81394 0.74391 0.62340 0.86820 0.94573 0.81337 0.02492 0.01776 0.23086 1.17433 0.81378 0.75619 0.43177 0.91500 0.92572 0.78003 -0.21004 -0.13951 0.18215 1.17432 0.81383 0.75671 0.43036 0.91541 0.92403 0.78361 -0.18615 -0.16095 0.17828 1.17433 0.81384 0.75115 0.54415 0.92342 0.93697 0.77543 0.06886 0.13189 0.21830 1.17437 0.81401 0.75324 0.52912 0.91124 0.94376 0.77152 -0.02960 0.20665 0.21862 1.17436 0.81398 0.75452 0.52759 0.93327 0.92214 0.77284 0.17851 0.08276 0.24355 1.17435 0.81399 0.75412 0.52734 0.93503 0.92061 0.77447 0.16620 0.11186 0.24357 1.17436 0.81399 0.75442 0.52665 0.91442 0.94332 0.77129 0.12999 0.14033 0.24062 1.17438 0.81412 0.75480 0.51756 0.91304 0.94199 0.76799 -0.01754 0.15253 0.22598 1.17438 0.81413 0.75436 0.51859 0.92414 0.92896 0.77100 0.13690 -0.01566 0.23671 0.51189 0.28660 0.50639 0.25914 0.51164 0.27393 0.51220 0.28024 0.51537 0.28710 0.51524 0.26657 0.51531 0.26717 0.51567 0.29227 0.50836 0.23493 0.50747 0.21898 0.50775 0.19574 0.51580 0.22494 0.51894 0.23872 0.51963 0.23927 0.51950 0.23907 0.51943 0.24905 0.51933 0.24965 -0.0506 -0.0392 1.5457 1.5470 -107.7314 -113.0299 -114.0856 5.5711 0.9852 -0.1328 3.8842 -1.4143 -2.4700 5.5711 0.9852 -0.1328 -124.4287 -63.8505 -25.4596 -57.9482 25.0771 29.1078 7.7639 -23.2158 12.7237 -10.0110 -5612.6450 -1959.9846 -582.9445 341.8125 404.4641 154.9648 -4.4181 448.3422 24.7722 -1276.1679 -1024.0723 -447.4515 -52.9802 177.6256 29.1867 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 0 242.2315999999999 AuxInfo=1/0/N:18,17,16,15,14,13,4,5,6,7,12,8,11,10,9,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3/rA:35SONCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s1;;s10;s9s10;s9;s11s13;s10;s11;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.573255 0.000000 2.839164 2.891746 0.000000 3.372680 2.484800 1.483478 0.000000 4.173117 2.483899 1.487793 2.459848 0.000000 4.656041 1.474322 2.469879 1.536121 2.879919 0.000000 5.250488 1.470345 2.470132 2.876569 1.538975 2.406759 0.000000 1.907688 4.295549 1.460911 2.469511 2.469054 3.800924 3.799848 0.000000 1.841479 6.098382 3.501049 4.396026 4.585342 5.318047 5.468177 2.909395 0.000000 4.181466 6.499337 4.593515 5.651737 5.165267 6.031518 5.582066 4.578867 2.456164 0.000000 4.692764 7.872852 5.757462 6.786975 6.439457 7.304210 6.983771 5.468872 2.853494 1.449782 0.000000 2.851112 5.484810 3.282982 4.320041 4.083670 4.897858 4.689644 3.211386 1.397672 1.433993 2.490858 0.000000 2.797596 7.529933 4.913408 5.766264 5.968995 6.711422 6.878721 4.154922 1.434738 2.849844 2.463990 2.459248 0.000000 4.111319 8.289165 5.856016 6.800067 6.749763 7.562458 7.513430 5.264196 2.450835 2.480248 1.434901 2.842095 1.394890 0.000000 5.356452 6.446041 5.102263 6.149053 5.355147 6.210138 5.435946 5.409304 3.777599 1.435511 2.483260 2.506487 4.285074 3.786271 0.000000 6.126181 8.955467 7.042118 8.089150 7.589177 8.473341 8.001765 6.834949 4.286618 2.486592 1.433418 3.794269 3.783888 2.511475 2.839872 0.000000 6.614613 7.719267 6.494401 7.537891 6.677486 7.533283 6.684693 6.758946 4.918915 2.462770 2.849414 3.780609 5.125952 4.283925 1.397046 2.452206 0.000000 6.944899 8.893488 7.353512 8.412610 7.693098 8.574977 7.879339 7.382624 5.126639 2.855486 2.460765 4.289291 4.924717 3.783764 2.454542 1.397336 1.432074 0.000000 3.905925 2.784472 2.156062 1.118276 2.780804 2.180664 3.332991 2.805926 5.191864 6.619467 7.717133 5.254437 6.516554 7.637237 7.147835 9.047786 8.542121 9.407886 0.000000 2.874930 3.435857 2.111422 1.106105 3.403943 2.176401 3.855557 2.663619 4.036561 5.555195 6.543151 4.197841 5.297869 6.399386 6.225622 7.882860 7.594047 8.335810 1.802232 0.000000 4.324657 3.433173 2.124542 3.409481 1.106942 3.862800 2.176117 2.672561 4.393280 4.682281 5.919669 3.780611 5.680028 6.317334 4.813511 6.987045 6.064564 7.051342 3.792124 4.220308 0.000000 4.673203 2.773928 2.166115 2.784741 1.117424 3.330210 2.176168 2.818417 5.373974 6.183635 7.397522 5.054096 6.719566 7.598077 6.428378 8.576270 7.738030 8.725924 2.640138 3.794119 1.800916 0.000000 4.631406 2.123524 2.753727 2.176371 3.291367 1.111258 2.677646 4.075281 4.952803 5.360500 6.638560 4.370576 6.299598 7.008758 5.450288 7.729783 6.722025 7.768999 3.098881 2.476676 4.075035 4.013620 0.000000 5.357429 2.063464 3.434116 2.190360 3.862487 1.102120 3.333035 4.642576 6.182593 7.008041 8.238414 5.866388 7.532989 8.433104 7.202118 9.412989 8.502749 9.531340 2.481569 2.574053 4.897142 4.119576 1.809232 0.000000 6.226476 2.061656 3.435658 3.862817 2.191598 3.335241 1.102522 4.642305 6.401319 6.336920 7.746230 5.566086 7.785200 8.355730 6.034824 8.675821 7.184784 8.439281 4.128297 4.893637 2.565125 2.476499 3.662596 4.113986 0.000000 5.235177 2.122395 2.747789 3.281395 2.178391 2.675751 1.112359 4.067705 5.110003 4.829656 6.268839 4.122720 6.474370 6.947417 4.519296 7.190738 5.725234 6.968831 4.010670 4.058213 2.479827 3.095972 2.463321 3.661343 1.810710 0.000000 2.404615 4.648129 2.167909 2.706410 2.976610 4.178503 4.355661 1.114072 3.802333 5.658373 6.465334 4.288899 4.906356 6.116566 6.519443 7.847794 7.862248 8.453287 2.592908 2.894909 3.325885 2.907561 4.681264 4.846476 5.108298 4.838111 0.000000 2.466510 4.823754 2.105130 3.407731 2.582652 4.574565 4.010281 1.102604 2.904874 4.263947 5.107780 3.075611 4.027566 4.982853 5.055962 6.402151 6.334464 6.922188 3.738800 3.711234 2.313561 2.959452 4.768869 5.510858 4.700911 4.210037 1.808221 0.000000 2.992853 4.409810 2.448227 3.494993 3.147976 3.919019 3.613584 2.811100 2.159348 2.199865 3.487646 1.096104 3.449673 3.937728 2.754248 4.682079 4.144905 4.941961 4.466380 3.570675 2.975860 4.185054 3.419230 4.936258 4.518699 3.047781 3.916997 2.812396 0.000000 2.884618 8.143993 5.424770 6.153592 6.567383 7.245471 7.589456 4.467457 2.190904 3.944803 3.459456 3.442432 1.095208 2.167975 5.380122 4.676066 6.197691 5.904277 6.782827 5.581508 6.348691 7.198275 6.933470 7.987217 8.514682 7.293213 5.009413 4.424733 4.340924 0.000000 4.957802 9.376668 6.904286 7.821376 7.811284 8.619746 8.606156 6.222791 3.446434 3.473190 2.188796 3.938683 2.161110 1.096597 4.667613 2.744084 4.926795 4.134906 8.629314 7.364778 7.356176 8.628848 8.062908 9.464110 9.440764 8.040945 7.002818 5.921622 5.034248 2.497907 0.000000 5.439519 5.561984 4.609734 5.607996 4.672408 5.480434 4.533420 5.180453 4.122797 2.187321 3.474228 2.731830 4.923012 4.663719 1.096735 3.936603 2.168459 3.452022 6.596707 5.833549 4.194246 5.762138 4.733243 6.479344 5.073261 3.557890 6.281029 4.891850 2.522538 5.999269 5.621949 0.000000 6.725618 9.971261 7.936407 8.966247 8.547854 9.430061 9.035992 7.599490 4.925359 3.476575 2.185847 4.672803 4.129727 2.740750 3.936667 1.096798 3.450484 2.168802 9.901194 8.686593 7.939202 9.502543 8.697700 10.348006 9.725366 8.252066 8.558502 7.158444 5.635897 4.839938 2.515697 5.033397 0.000000 7.519961 7.950561 7.081117 8.091565 7.092380 7.910912 6.901699 7.498616 5.896089 3.456645 3.945042 4.668903 6.197028 5.379612 2.165483 3.438243 1.095701 2.190232 9.092425 8.239108 6.476033 8.148634 7.078908 8.862508 7.275621 5.895970 8.603204 7.070347 4.851037 7.275913 6.005007 2.501042 4.347968 0.000000 8.024755 9.870795 8.426540 9.483954 8.712004 9.592694 8.840493 8.467063 6.198156 3.950919 3.455262 5.384770 5.903066 4.674855 3.440231 2.166906 2.191017 1.095512 10.484663 9.413182 8.039652 9.742900 8.759535 10.539805 9.344378 7.902962 9.535138 7.977832 6.019576 6.833619 4.843893 4.348882 2.503361 2.512776 0.000000 0.6153198 0.2149904 0.1697987 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= 220 220 220 220 220 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 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= 10731 NPrTT= 53729 LenC2= 9501 LenP2D= 30319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.89D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1108.51141742093 -1108.58876049520 -0.077343074268 -1108.74400024942 -0.155239754225 -1108.74893598604 -0.004935736622 -1108.76315415360 -0.014218167555 -1108.76395102677 -0.000796873172 -1108.76401374448 -0.000062717713 -1108.76402159797 -0.000007853489 -1108.76408669212 -0.000065094152 -1108.76408652374 0.000000168385 -1108.76408685348 -0.000000329737 -1108.76408700686 -0.000000153388 -1108.76408701550 -0.000000008634 -1108.76408701627 -0.000000000773 -1108.76408701629 -0.000000000021 -1108.76408701632 -0.000000000031 -1108.76408702 16 1.104813668855e+03 -5.367414475781e+03 1.770031100004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99266652e-02 -1.54217643e-02 6.08119345e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016468209 0.039358684 -0.022225087 0.016302140 -0.010400173 -0.003216221 0.020764317 0.000579214 0.009815185 -0.012463071 -0.000908231 -0.007167999 -0.010337655 -0.004124866 0.001654890 0.006882832 0.003659264 -0.006708579 0.006747583 -0.002333644 0.008220086 -0.000688273 -0.014004943 0.007530228 -0.005339812 0.006312126 0.005476282 0.013471239 -0.008546008 -0.002102382 -0.013888019 0.009893585 0.003912636 -0.008786965 -0.024645415 0.001631637 0.004379441 0.007380283 -0.001782056 -0.014290913 -0.006750660 0.002650994 0.014256194 0.005916389 -0.003744909 0.003229168 0.015942035 -0.000760282 -0.013419728 -0.008836559 0.003286657 -0.006229618 -0.015780070 0.001465454 0.003001110 0.000052380 0.003606741 0.000817910 -0.001993363 0.004099762 0.000450053 0.000250387 -0.002264047 0.003146389 0.001322530 -0.001594693 -0.005478548 0.002786974 -0.002632318 -0.004856741 0.004872335 -0.003697141 -0.005182888 0.001009636 0.005576161 -0.006123326 0.000442174 0.003378604 0.001611842 -0.001077502 -0.001901408 0.000717253 -0.002717429 -0.004499631 0.001648550 0.002757825 -0.000531115 0.001644915 0.002181798 0.000087571 -0.003509093 0.003425097 0.001139892 0.003652307 -0.003357129 -0.000966605 -0.004154149 0.003097444 0.001158425 0.000076341 -0.004860215 -0.000076346 -0.004518995 -0.000903954 0.001179615 0.039358684 0.008312101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1108.77803449255 -1108.77805273401 -0.000018241456 -1108.77805270480 0.000000029203 -1108.77805283686 -0.000000132055 -1108.77805285461 -0.000000017751 -1108.77805285764 -0.000000003031 -1108.77805285779 -0.000000000146 -1108.77805285780 -0.000000000010 -1108.77805285780 -0.000000000005 -1108.77805286 9 1.104063732451e+03 -5.328591800661e+03 1.750982703489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -88.084717 -18.763905 -14.010741 -9.959424 -9.947123 -9.943587 -9.936836 -9.935516 -9.927536 -9.918252 -9.916665 -9.910719 -9.909427 -9.908082 -9.907331 -9.906970 -9.906748 -9.902638 -7.685897 -5.709149 -5.704127 -5.695248 -0.937779 -0.857138 -0.796705 -0.755050 -0.714906 -0.706557 -0.698134 -0.672998 -0.653806 -0.627477 -0.595722 -0.578143 -0.560217 -0.539444 -0.533906 -0.511236 -0.463479 -0.459657 -0.452603 -0.443267 -0.428797 -0.427715 -0.418502 -0.402788 -0.395824 -0.390777 -0.375898 -0.372624 -0.370922 -0.367566 -0.354597 -0.351482 -0.345897 -0.327807 -0.324177 -0.320626 -0.308269 -0.297501 -0.292215 -0.277526 -0.262311 -0.257833 -0.235748 -0.209852 -0.204693 -0.185134 -0.182352 -0.071400 -0.043070 -0.014545 0.006124 0.023171 0.045072 0.050555 0.076254 0.083624 0.096267 0.106565 0.108504 0.114924 0.123190 0.124337 0.126064 0.132331 0.133845 0.136148 0.143522 0.150124 0.158718 0.161107 0.165529 0.173255 0.179109 0.186335 0.196003 0.200731 0.201960 0.206543 0.218178 0.227495 0.231189 0.234127 0.239069 0.250994 0.264900 0.267060 0.277754 0.294181 0.298732 0.303680 0.311135 0.315918 0.326115 0.333927 0.337615 0.340248 0.349733 0.351584 0.353790 0.360560 0.366862 0.367440 0.373229 0.374525 0.382457 0.384963 0.394783 0.402560 0.404698 0.415595 0.416674 0.421248 0.422253 0.431215 0.435525 0.443371 0.443761 0.457280 0.471501 0.479350 0.507666 0.519340 0.548250 0.551057 0.564534 0.573576 0.579104 0.616872 0.623258 0.634784 0.643511 0.662770 0.672448 0.690192 0.701634 0.744655 0.751486 0.770047 0.782380 0.795112 0.829581 0.843307 0.853259 0.886398 0.890967 0.911173 0.920809 0.927169 0.940520 0.948130 0.962457 0.982018 0.994606 0.996878 1.020843 1.024431 1.055857 1.071075 1.078888 1.106811 1.119825 1.137354 1.145460 1.150155 1.162343 1.166650 1.199233 1.206799 1.213071 1.221739 1.228542 1.288541 1.380714 1.419641 1.460698 1.472226 1.521635 1.702795 5.149364 5.169343 5.267006 7.490041 22.265121 22.448391 22.472820 22.540514 22.545076 22.567943 22.570739 22.589206 22.598853 22.642066 22.675724 22.690092 22.734140 22.764668 22.798228 31.509236 41.518446 191.745745 121.096041 29.118321 22.049191 15.958273 15.958524 15.958538 15.955697 15.957887 15.957484 15.953700 15.953746 15.954794 15.954571 15.955863 15.954811 15.955668 15.954733 15.952886 18.392580 17.452529 17.460627 17.472503 2.382392 1.852677 1.493701 1.587015 1.726410 1.507969 1.638267 1.640479 1.663925 1.898159 1.543992 1.605482 1.567907 1.382237 1.676969 1.344669 1.091670 1.245480 1.362195 1.323534 1.213410 1.304871 1.278892 1.263916 1.301099 1.310696 1.424912 1.475503 1.317974 1.296306 1.127723 1.260862 1.222058 1.412906 1.249025 1.393652 1.515345 1.171606 1.403769 1.787438 1.973465 1.186493 1.326095 2.219220 1.362611 1.602386 1.715536 1.401063 1.477209 1.450424 1.973820 2.157063 1.899079 1.726334 1.178248 1.219157 1.391840 1.186033 1.341493 1.457176 1.432538 1.469624 1.148064 1.166097 1.319514 1.399408 1.418787 1.292245 1.453484 1.354801 1.370917 1.426678 1.381398 1.371453 1.264803 1.320179 1.437690 1.547784 1.164168 1.384296 1.198788 1.179579 1.304616 1.198199 1.348834 1.273450 1.424992 1.491503 1.465807 1.638476 2.048739 1.736272 1.879397 1.981035 1.620730 1.627804 1.550707 1.587652 1.889066 2.073618 2.035417 1.614935 1.656367 2.025953 1.383911 1.473984 2.012484 1.655438 1.656936 1.992636 2.360092 2.023959 2.416027 1.906067 2.106912 2.087973 1.836166 2.127887 1.804042 1.694430 1.617630 2.120923 2.350743 1.958271 1.953706 2.436988 2.361085 2.324875 2.538150 2.467545 3.100870 2.399936 2.528782 2.574992 2.737348 2.541936 2.411127 2.367463 2.398421 2.255786 2.567901 2.640166 2.510515 2.926483 2.629721 2.868297 2.932992 2.966032 2.947226 2.934815 2.979848 3.034399 3.023420 2.954905 2.858313 3.010976 2.761805 3.014397 2.792606 2.691421 2.668205 2.707171 2.843127 2.798383 2.626182 2.759387 2.855635 2.719603 2.758176 2.876151 2.765698 2.718619 2.819868 3.147412 2.953246 2.859311 3.731735 5.178367 13.859184 13.868530 13.870117 29.782314 57.410785 57.400056 57.406742 57.404984 57.401563 57.406909 57.405997 57.397449 57.380366 57.389216 57.402243 57.405907 57.396870 57.388642 57.379664 80.072642 105.847347 495.296015 1.104063732451D+03 PT3229.900S Thu Feb 1 01:35:12 2018 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.234564 -0.234806 -0.098383 -0.322536 -0.352806 -0.322487 -0.317819 -0.673019 -0.256431 0.370576 0.370547 -0.338346 -0.292917 -0.403532 -0.421546 -0.409389 -0.244844 -0.243517 0.201507 0.234474 0.214433 0.207564 0.197534 0.218183 0.217516 0.192061 0.256707 0.273549 0.296507 0.259258 0.242338 0.241097 0.241424 0.231516 0.231022 0.00000 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0.36056 0.36686 0.36744 0.37323 0.37453 0.38246 0.38496 0.39478 0.40256 0.40470 0.41560 0.41667 0.42125 0.42225 0.43122 0.43552 0.44337 0.44376 0.45728 0.47150 0.47935 0.50767 0.51934 0.54825 0.55106 0.56453 0.57358 0.57910 0.61687 0.62326 0.63478 0.64351 0.66277 0.67245 0.69019 0.70163 0.74465 0.75149 0.77005 0.78238 0.79511 0.82958 0.84331 0.85326 0.88640 0.89097 0.91117 0.92081 0.92717 0.94052 0.94813 0.96246 0.98202 0.99461 0.99688 1.02084 1.02443 1.05586 1.07108 1.07889 1.10681 1.11982 1.13735 1.14546 1.15016 1.16234 1.16665 1.19923 1.20680 1.21307 1.22174 1.22854 1.28854 1.38071 1.41964 1.46070 1.47223 1.52164 1.70280 5.14936 5.16934 5.26701 7.49004 22.26512 22.44839 22.47282 22.54051 22.54508 22.56794 22.57074 22.58921 22.59885 22.64207 22.67572 22.69009 22.73414 22.76467 22.79823 31.50924 41.51845 191.74575 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 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-0.06706 0.00446 0.00334 0.00016 -0.00819 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74105 1.22733 0.97813 1.00738 1.07654 0.85950 1.78885 1.80152 1.80479 0.21220 0.21063 0.21045 0.57926 0.73671 0.77395 0.29862 0.70006 0.80079 1.13243 0.85934 0.95041 0.90200 1.17926 1.20803 1.01247 0.39015 0.39973 0.21276 1.15937 0.83095 0.82822 0.72302 1.14871 0.94180 0.92984 0.34357 0.08179 0.09067 1.17432 0.81422 0.73346 0.60828 0.89507 0.91057 0.83419 0.16486 0.09406 0.09362 1.17434 0.81422 0.73460 0.60874 0.92549 0.84172 0.86483 0.20754 0.05325 0.12833 1.17441 0.81415 0.74525 0.61258 0.93356 0.81001 0.84311 0.19022 0.07026 0.12075 1.17441 0.81415 0.74492 0.60945 0.88793 0.91050 0.78735 0.16119 0.12867 0.08890 1.17440 0.81419 0.72378 0.79594 0.88845 0.82566 0.88890 0.23017 0.11098 0.20995 1.17445 0.81398 0.74179 0.65359 0.84362 0.92662 0.79412 0.03365 0.00038 0.24267 1.17436 0.81380 0.75503 0.45355 0.90986 0.91850 0.77480 -0.22905 -0.13746 0.19394 1.17435 0.81386 0.75582 0.44354 0.91119 0.91627 0.77979 -0.21404 -0.15549 0.19313 1.17433 0.81389 0.74848 0.57113 0.92800 0.92127 0.77733 0.06873 0.11770 0.22471 1.17439 0.81406 0.75238 0.54220 0.90214 0.93848 0.77015 -0.03653 0.19304 0.23302 1.17439 0.81401 0.75358 0.54438 0.92854 0.91681 0.76627 0.18416 0.08100 0.24555 1.17438 0.81402 0.75282 0.54704 0.93074 0.91316 0.76805 0.17002 0.10287 0.24820 1.17439 0.81402 0.75332 0.54609 0.91540 0.93115 0.76465 0.12624 0.13954 0.24426 1.17442 0.81415 0.75466 0.52830 0.90707 0.93542 0.76113 -0.02129 0.14938 0.23845 1.17441 0.81416 0.75414 0.52922 0.92309 0.91724 0.76489 0.12426 -0.00384 0.24470 0.50955 0.29288 0.50939 0.25640 0.51286 0.27166 0.51015 0.28099 0.51187 0.29048 0.51541 0.26555 0.51535 0.26611 0.51195 0.29969 0.50861 0.23755 0.51007 0.21811 0.50793 0.19699 0.51418 0.23652 0.51527 0.24695 0.51620 0.24861 0.51581 0.24688 0.51614 0.25666 0.51606 0.25648 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.192262 -0.246576 -0.077951 -0.322648 -0.353067 -0.314301 -0.307481 -0.662438 -0.224877 0.372667 0.381574 -0.345569 -0.283326 -0.408696 -0.421290 -0.409055 -0.241677 -0.242272 0.197568 0.234212 0.215482 0.208862 0.197649 0.219041 0.218548 0.188364 0.253837 0.271823 0.295086 0.249307 0.237782 0.235189 0.237304 0.227203 0.227463 0.00000 -5.07144198e-02 -3.78013329e-02 5.76019992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1289 -0.0961 1.4641 1.4729 -108.4619 -113.4740 -114.9073 5.0849 1.5741 -2.8073 3.8192 -1.1930 -2.6262 5.0849 1.5741 -2.8073 -137.9519 -69.8387 -31.2718 -61.9778 27.3807 25.6105 8.9550 -26.1550 11.7947 -9.7312 -5765.5613 -2041.5323 -608.0838 373.8086 468.5160 169.5760 -9.4885 498.8843 50.1648 -1327.4707 -1061.5395 -471.0156 -67.7028 203.1190 49.4369 0 -1108.7780529 5.446E-9 8.911E-6 2.8394671,-0.8869431,-1.952524,3.7804957,1.1703287,-2.087184 C01 [X(C15H17N1O1S1)] -0.0507144 -0.0378013 0.57602 @ 0.000002889 0.000006822 -0.000014898 0.000003765 -0.000001577 0.000004737 -0.000000902 0.000003584 -0.000015931 0.000002942 -0.000002008 0.000012005 0.000006785 -0.000010266 -0.000000576 -0.000012687 0.000003947 -0.000006130 -0.000006240 0.000005538 0.000001577 0.000019904 -0.000010772 0.000011644 -0.000045670 0.000000535 0.000011915 -0.000009229 -0.000002071 0.000003533 0.000018377 0.000003132 -0.000006577 0.000023274 -0.000001083 -0.000010751 0.000038832 0.000008973 -0.000007405 -0.000018542 -0.000006416 0.000003253 -0.000008161 -0.000004052 0.000002597 -0.000008179 -0.000010420 0.000000557 0.000010954 -0.000005176 -0.000003116 -0.000006435 0.000007403 0.000000363 -0.000005502 0.000003460 -0.000001546 -0.000000580 0.000008083 -0.000000803 -0.000002247 0.000007561 0.000005905 -0.000003185 0.000001668 0.000002406 0.000004686 -0.000000434 0.000001816 0.000004035 0.000000392 0.000005908 0.000003446 0.000002688 0.000001410 0.000006091 -0.000001557 0.000000491 -0.000004752 -0.000001082 0.000000394 -0.000003102 0.000003234 -0.000000401 -0.000000766 0.000002339 0.000001532 -0.000009139 -0.000004323 -0.000000625 -0.000004467 -0.000003963 -0.000000692 0.000002555 -0.000000795 -0.000000283 -0.000000920 -0.000000657 -0.000001123 0.000002255 -0.000001733 -0.000000732 -0.000000086 -0.000000974 -0.000000456 242.2315999999999 AuxInfo=1/0/N:18,17,16,15,14,13,4,5,6,7,12,8,11,10,9,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3/rA:35SONCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s1;;s10;s9s10;s9;s11s13;s10;s11;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000245740 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.2315999999999 0 1 AuxInfo=1/0/N:18,17,16,15,14,13,4,5,6,7,12,8,11,10,9,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3/rA:35SONCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s1;;s10;s9s10;s9;s11s13;s10;s11;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32495.inp" -scrdir="/scratch/" chk=000245740-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 000245740 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000157 0.000047 0.092190 0.029166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.655534e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.7673102141 222 512 222 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 242.2315999999999 AuxInfo=1/0/N:18,17,16,15,14,13,4,5,6,7,12,8,11,10,9,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3/rA:35SONCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s1;;s10;s9s10;s9;s11s13;s10;s11;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.573255 0.000000 2.839163 2.891746 0.000000 3.372680 2.484800 1.483479 0.000000 4.173117 2.483898 1.487794 2.459849 0.000000 4.656041 1.474322 2.469879 1.536121 2.879919 0.000000 5.250487 1.470345 2.470131 2.876568 1.538974 2.406759 0.000000 1.907688 4.295549 1.460911 2.469512 2.469054 3.800925 3.799847 0.000000 1.841479 6.098382 3.501049 4.396026 4.585342 5.318047 5.468176 2.909395 0.000000 4.181466 6.499337 4.593516 5.651738 5.165267 6.031519 5.582066 4.578868 2.456165 0.000000 4.692765 7.872852 5.757462 6.786975 6.439458 7.304211 6.983770 5.468872 2.853495 1.449782 0.000000 2.851112 5.484810 3.282983 4.320041 4.083670 4.897858 4.689644 3.211386 1.397672 1.433993 2.490858 0.000000 2.797596 7.529933 4.913408 5.766264 5.968996 6.711422 6.878720 4.154922 1.434738 2.849845 2.463990 2.459248 0.000000 4.111319 8.289164 5.856016 6.800068 6.749763 7.562459 7.513429 5.264196 2.450835 2.480248 1.434901 2.842095 1.394891 0.000000 5.356452 6.446040 5.102263 6.149053 5.355147 6.210138 5.435946 5.409303 3.777600 1.435510 2.483260 2.506487 4.285074 3.786271 0.000000 6.126181 8.955466 7.042118 8.089150 7.589177 8.473341 8.001764 6.834948 4.286618 2.486591 1.433417 3.794269 3.783888 2.511475 2.839872 0.000000 6.614613 7.719267 6.494401 7.537891 6.677486 7.533283 6.684693 6.758946 4.918915 2.462770 2.849414 3.780609 5.125953 4.283925 1.397046 2.452206 0.000000 6.944899 8.893488 7.353512 8.412610 7.693097 8.574977 7.879338 7.382623 5.126639 2.855485 2.460764 4.289290 4.924717 3.783764 2.454542 1.397335 1.432074 0.000000 3.905925 2.784472 2.156062 1.118276 2.780805 2.180664 3.332991 2.805927 5.191864 6.619467 7.717134 5.254438 6.516554 7.637237 7.147835 9.047786 8.542121 9.407886 0.000000 2.874930 3.435857 2.111422 1.106106 3.403944 2.176402 3.855558 2.663619 4.036561 5.555196 6.543152 4.197841 5.297869 6.399386 6.225622 7.882860 7.594047 8.335810 1.802232 0.000000 4.324656 3.433173 2.124542 3.409481 1.106942 3.862801 2.176117 2.672561 4.393280 4.682282 5.919670 3.780611 5.680028 6.317335 4.813512 6.987046 6.064565 7.051342 3.792124 4.220309 0.000000 4.673202 2.773929 2.166115 2.784741 1.117424 3.330211 2.176168 2.818416 5.373974 6.183635 7.397523 5.054096 6.719565 7.598077 6.428378 8.576270 7.738030 8.725923 2.640139 3.794120 1.800915 0.000000 4.631405 2.123524 2.753727 2.176371 3.291367 1.111258 2.677646 4.075281 4.952802 5.360500 6.638560 4.370575 6.299597 7.008758 5.450287 7.729783 6.722025 7.768999 3.098881 2.476676 4.075036 4.013620 0.000000 5.357428 2.063464 3.434115 2.190359 3.862486 1.102119 3.333035 4.642576 6.182592 7.008041 8.238413 5.866387 7.532989 8.433103 7.202117 9.412988 8.502748 9.531340 2.481569 2.574053 4.897141 4.119576 1.809232 0.000000 6.226475 2.061655 3.435658 3.862817 2.191597 3.335241 1.102523 4.642304 6.401319 6.336921 7.746231 5.566087 7.785200 8.355730 6.034824 8.675822 7.184784 8.439281 4.128297 4.893637 2.565125 2.476498 3.662596 4.113986 0.000000 5.235177 2.122395 2.747789 3.281395 2.178391 2.675751 1.112359 4.067705 5.110003 4.829656 6.268839 4.122720 6.474370 6.947417 4.519296 7.190738 5.725234 6.968831 4.010671 4.058213 2.479828 3.095973 2.463321 3.661343 1.810711 0.000000 2.404614 4.648129 2.167908 2.706409 2.976610 4.178502 4.355660 1.114072 3.802332 5.658373 6.465334 4.288900 4.906355 6.116566 6.519443 7.847794 7.862248 8.453287 2.592907 2.894909 3.325885 2.907561 4.681263 4.846474 5.108297 4.838111 0.000000 2.466509 4.823753 2.105129 3.407731 2.582652 4.574565 4.010280 1.102604 2.904875 4.263947 5.107780 3.075612 4.027566 4.982854 5.055962 6.402151 6.334464 6.922188 3.738801 3.711234 2.313561 2.959451 4.768869 5.510857 4.700910 4.210037 1.808221 0.000000 2.992852 4.409810 2.448226 3.494993 3.147976 3.919019 3.613584 2.811099 2.159348 2.199866 3.487646 1.096104 3.449673 3.937728 2.754249 4.682080 4.144906 4.941961 4.466380 3.570675 2.975860 4.185053 3.419230 4.936257 4.518699 3.047781 3.916996 2.812395 0.000000 2.884619 8.143993 5.424770 6.153593 6.567384 7.245472 7.589456 4.467458 2.190905 3.944803 3.459456 3.442432 1.095208 2.167975 5.380122 4.676066 6.197691 5.904277 6.782827 5.581508 6.348691 7.198275 6.933470 7.987217 8.514682 7.293213 5.009414 4.424734 4.340924 0.000000 4.957803 9.376669 6.904286 7.821377 7.811284 8.619747 8.606156 6.222791 3.446435 3.473190 2.188796 3.938683 2.161110 1.096597 4.667613 2.744084 4.926795 4.134905 8.629314 7.364778 7.356177 8.628848 8.062908 9.464110 9.440765 8.040945 7.002818 5.921622 5.034248 2.497907 0.000000 5.439519 5.561984 4.609734 5.607996 4.672408 5.480434 4.533419 5.180452 4.122797 2.187321 3.474228 2.731830 4.923012 4.663720 1.096735 3.936604 2.168459 3.452023 6.596707 5.833549 4.194246 5.762137 4.733243 6.479344 5.073261 3.557890 6.281028 4.891850 2.522539 5.999269 5.621950 0.000000 6.725618 9.971261 7.936406 8.966247 8.547854 9.430061 9.035992 7.599490 4.925359 3.476575 2.185846 4.672802 4.129727 2.740749 3.936668 1.096798 3.450484 2.168802 9.901194 8.686593 7.939202 9.502542 8.697699 10.348005 9.725366 8.252066 8.558502 7.158443 5.635897 4.839937 2.515696 5.033397 0.000000 7.519962 7.950561 7.081118 8.091565 7.092381 7.910913 6.901699 7.498616 5.896090 3.456645 3.945042 4.668904 6.197029 5.379612 2.165483 3.438243 1.095701 2.190232 9.092426 8.239108 6.476034 8.148634 7.078908 8.862508 7.275622 5.895970 8.603204 7.070348 4.851039 7.275913 6.005008 2.501043 4.347968 0.000000 8.024755 9.870795 8.426540 9.483954 8.712004 9.592695 8.840493 8.467063 6.198156 3.950918 3.455262 5.384770 5.903066 4.674854 3.440231 2.166906 2.191017 1.095512 10.484663 9.413183 8.039653 9.742900 8.759535 10.539805 9.344379 7.902962 9.535138 7.977832 6.019576 6.833618 4.843893 4.348883 2.503361 2.512776 0.000000 C15H17NOS 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 0 242.2315999999999 AuxInfo=1/0/N:18,17,16,15,14,13,4,5,6,7,12,8,11,10,9,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3/rA:35SONCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s1;;s10;s9s10;s9;s11s13;s10;s11;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6153198 0.2149904 0.1697987 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= 10731 NPrTT= 53729 LenC2= 9501 LenP2D= 30319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.89D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1108.52909900201 -1108.59256623579 -0.063467233787 -1108.75107848731 -0.158512251514 -1108.75988891218 -0.008810424871 -1108.77652625287 -0.016637340687 -1108.77792709428 -0.001400841415 -1108.77801991698 -0.000092822697 -1108.77803031119 -0.000010394206 -1108.77803279576 -0.000002484577 -1108.77793053634 0.000102259426 -1108.77793082235 -0.000000286009 -1108.77793075631 0.000000066036 -1108.77793105497 -0.000000298658 -1108.77793107241 -0.000000017440 -1108.77793107274 -0.000000000331 -1108.77793107283 -0.000000000096 -1108.77793107286 -0.000000000021 -1108.77793107 17 1.104064383848e+03 -5.328592931873e+03 1.750983306738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922932. 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= 24753 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= 1.06D-14 1.00D-09 XBig12= 5.17D+02 1.32D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.07D+02 1.79D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 7.26D-01 8.00D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.95D-04 1.32D-03. 68 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 6.60D-08 3.22D-05. 8 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 5.06D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.52D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 498 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.624 26.700 217.825 4.010 -5.778 109.070 454.973 61.991 463.198 7.909 -20.419 176.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2578.200S Thu Feb 1 01:46:09 2018 -88.08470 -18.76390 -14.01074 -9.95942 -9.94712 -9.94359 -9.93683 -9.93551 -9.92754 -9.91824 -9.91665 -9.91071 -9.90942 -9.90808 -9.90732 -9.90696 -9.90674 -9.90263 -7.68588 -5.70913 -5.70411 -5.69523 -0.93777 -0.85714 -0.79670 -0.75504 -0.71490 -0.70657 -0.69813 -0.67299 -0.65380 -0.62747 -0.59573 -0.57814 -0.56021 -0.53944 -0.53390 -0.51124 -0.46347 -0.45965 -0.45260 -0.44326 -0.42879 -0.42772 -0.41850 -0.40279 -0.39582 -0.39077 -0.37589 -0.37262 -0.37092 -0.36756 -0.35460 -0.35148 -0.34589 -0.32780 -0.32418 -0.32063 -0.30826 -0.29749 -0.29221 -0.27752 -0.26231 -0.25782 -0.23574 -0.20985 -0.20469 -0.18512 -0.18235 -0.07139 -0.04306 -0.01453 0.00613 0.02318 0.04508 0.05056 0.07625 0.08361 0.09627 0.10658 0.10851 0.11492 0.12319 0.12434 0.12608 0.13234 0.13385 0.13615 0.14352 0.15013 0.15872 0.16110 0.16554 0.17325 0.17911 0.18634 0.19601 0.20073 0.20196 0.20654 0.21818 0.22752 0.23123 0.23414 0.23908 0.25100 0.26492 0.26712 0.27777 0.29420 0.29876 0.30372 0.31114 0.31593 0.32612 0.33395 0.33761 0.34030 0.34977 0.35161 0.35378 0.36060 0.36686 0.36746 0.37323 0.37454 0.38243 0.38498 0.39479 0.40259 0.40472 0.41560 0.41668 0.42123 0.42224 0.43122 0.43552 0.44337 0.44376 0.45729 0.47149 0.47936 0.50768 0.51934 0.54824 0.55105 0.56456 0.57356 0.57909 0.61688 0.62325 0.63478 0.64350 0.66276 0.67248 0.69021 0.70164 0.74465 0.75147 0.77004 0.78237 0.79509 0.82962 0.84333 0.85323 0.88644 0.89097 0.91120 0.92082 0.92717 0.94053 0.94815 0.96249 0.98201 0.99458 0.99688 1.02084 1.02446 1.05586 1.07110 1.07891 1.10681 1.11984 1.13736 1.14547 1.15017 1.16236 1.16667 1.19921 1.20680 1.21308 1.22172 1.22852 1.28858 1.38074 1.41964 1.46069 1.47220 1.52162 1.70279 5.14936 5.16935 5.26698 7.49006 22.26513 22.44839 22.47283 22.54052 22.54508 22.56795 22.57075 22.58921 22.59885 22.64206 22.67573 22.69010 22.73415 22.76467 22.79824 31.50924 41.51845 191.74576 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.192377 -0.246610 -0.077895 -0.322475 -0.353099 -0.314312 -0.307383 -0.662571 -0.224954 0.372902 0.381715 -0.345616 -0.283353 -0.408794 -0.421428 -0.409095 -0.241741 -0.242253 0.197520 0.234171 0.215511 0.208826 0.197632 0.219049 0.218536 0.188314 0.253854 0.271837 0.295056 0.249297 0.237788 0.235190 0.237320 0.227225 0.227459 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N C C C C C C C C C C C C C C C 0.192377 -0.246610 -0.077895 0.109215 0.071237 0.102369 0.099467 -0.136880 -0.224954 0.372902 0.381715 -0.050560 -0.034056 -0.171006 -0.186238 -0.171775 -0.014516 -0.014794 0.00000 -1.51010309e-01 -9.72294469e-02 5.50861568e-01 2.58623750e+02 2.67002699e+01 2.17824875e+02 4.01011504e+00 -5.77795100e+00 1.09069813e+02 -28.0550 -15.7396 -0.9423 -0.0016 0.0010 0.0014 8.4583 22.3235 29.5896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.4281 21.3076 29.3991 83.4540 95.7581 139.4541 168.9441 179.6960 232.0246 245.8432 274.2468 317.4116 330.0914 346.5650 386.9031 394.0509 409.2742 444.2170 465.3444 478.4401 511.1774 515.3636 582.2439 590.4115 631.9400 640.3196 675.8981 749.4715 754.4118 756.8901 782.7203 804.9782 826.6785 833.3538 841.2721 873.4999 879.1669 927.2481 929.8844 944.1413 957.9904 975.3985 989.9888 995.4510 1022.2542 1024.4071 1050.6606 1064.9799 1080.1618 1096.5627 1125.8668 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