Gaussian 09 GINC-KIMIK2032 CBGUSER 000218061 EM64L-G09RevD.01 29-Nov-2017 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 208.19549999999992 0 1 AuxInfo=1/0/N:7,5,9,6,10,15,8,11,12,14,13,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:27SO1N2NCCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s1s8s10;s8;s1s3s12;s2s4s12;s3s4;s6;s6;s5;s5;s7;s7;s9;s9;s10;s10;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4855.inp" -scrdir="/scratch/" chk=000218061.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 000218061 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 15 11 13 14 13 15 14 15 26 6 7 18 19 8 16 17 9 20 21 11 12 10 22 23 11 24 25 13 14 27 1.7562 1.7316 1.214 1.3832 1.3268 1.4559 1.4029 1.0233 1.5357 1.5345 1.1085 1.108 1.4926 1.1109 1.1161 1.5342 1.1073 1.1086 1.3679 1.4498 1.5393 1.108 1.1076 1.4798 1.1105 1.1142 1.397 1.4495 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 14 14 15 6 6 6 7 7 18 5 5 5 8 8 16 5 5 5 9 9 20 6 6 11 7 7 7 10 10 22 9 9 9 11 11 24 1 1 8 8 8 13 1 1 3 2 2 4 3 3 4 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 15 26 26 7 18 19 18 19 19 8 16 17 16 17 17 9 20 21 20 21 21 11 12 12 10 22 23 22 23 23 11 24 25 24 25 25 8 10 10 13 14 14 3 12 12 4 12 12 4 27 27 92.1683 116.0756 122.5234 117.1287 120.3479 113.6765 108.5841 109.5113 109.0426 109.9981 105.7102 112.5244 110.2277 109.1299 109.2687 110.2503 105.1834 113.6407 109.8391 108.7708 109.9203 108.765 105.577 125.0173 122.8515 112.1293 113.2219 109.9073 109.154 109.5541 108.8214 105.9148 112.1128 108.9987 109.6276 111.49 109.174 105.1996 111.8106 119.0451 129.1443 113.0706 127.4802 119.4492 123.5823 110.8194 125.5983 116.135 130.8875 112.9774 123.376 118.9674 117.6566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 15 15 13 13 15 15 26 26 14 14 26 26 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 16 16 17 17 5 5 5 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 22 22 22 23 23 23 9 9 24 24 25 25 8 8 14 14 8 8 13 13 1 1 1 1 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 13 13 13 13 15 15 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 10 3 12 1 12 4 27 2 12 2 12 3 27 3 27 8 16 17 8 16 17 8 16 17 9 20 21 9 20 21 9 20 21 11 12 11 12 11 12 10 22 23 10 22 23 10 22 23 1 10 1 10 13 14 13 14 11 24 25 11 24 25 11 24 25 1 8 1 8 1 8 1 3 1 3 2 4 2 4 0.3936 -179.5592 179.8486 -0.2172 179.8643 -0.0601 0.0676 -179.9463 179.8108 -0.0769 -0.1794 179.933 0.0015 -179.9847 179.9913 0.0051 75.034 -47.2112 -162.2513 -163.4131 74.3417 -40.6984 -48.4388 -170.6841 74.2759 -73.9848 49.6106 164.7064 164.718 -71.6866 43.4091 49.2223 172.8177 -72.0866 -55.3423 125.1963 67.4431 -112.0183 -177.4252 3.1134 73.4312 -49.4382 -165.1922 -50.12 -172.9894 71.2566 -165.2567 71.8739 -43.8801 -179.9674 -0.0206 -0.4558 179.491 179.8218 -0.2298 0.298 -179.7536 -73.4507 162.6246 47.9679 49.6139 -74.3108 171.0326 164.9857 41.0611 -73.5956 -124.995 55.0615 -2.4734 177.5831 113.3261 -66.6174 0.0015 179.9342 -179.9515 -0.0188 0.2703 -179.8631 -179.7842 0.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6487 LenP2D= 21868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.61D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00537 0.00565 0.01224 0.01236 0.01351 0.01396 0.01554 0.01613 0.01758 0.01963 0.02097 0.02237 0.02645 0.02769 0.03983 0.04201 0.04285 0.04581 0.04715 0.04729 0.05344 0.05940 0.06179 0.07325 0.08082 0.08633 0.08765 0.08878 0.09692 0.09871 0.10365 0.12557 0.12824 0.14701 0.15990 0.16099 0.16356 0.20937 0.22577 0.22758 0.23854 0.24899 0.24935 0.25129 0.26465 0.27387 0.27719 0.28573 0.28659 0.29123 0.30371 0.32084 0.32186 0.32515 0.32572 0.32746 0.32788 0.32812 0.32855 0.32903 0.32999 0.33283 0.33537 0.34512 0.35843 0.37457 0.38306 0.41234 0.43850 0.45640 0.47886 0.48920 0.60211 0.90158 RFO step: Lambda=-2.37006861D-07. 1 2 0.00070845 0.00000033 0.00000042 0.00000035 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 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 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 3.44044 3.39421 2.39736 2.60631 2.50872 2.71795 2.62035 1.93755 2.93379 2.92701 2.09404 2.09439 2.87304 2.09875 2.08429 2.92577 2.09963 2.09491 2.62824 2.73929 2.93904 2.09332 2.09428 2.85007 2.08968 2.09970 2.68068 2.76776 2.06682 1.56823 2.00329 2.18240 2.00219 2.09859 2.01281 1.87999 1.90618 1.88448 1.91578 1.85800 1.99620 1.89245 1.91191 1.90900 1.88663 1.86321 2.02522 1.89772 1.89340 1.89855 1.88852 1.85297 2.14643 2.17884 1.95789 2.00186 1.91753 1.89121 1.90357 1.88025 1.86418 1.98632 1.90382 1.89382 1.91505 1.90628 1.85380 1.96628 2.07823 2.23867 1.99169 2.23784 2.05365 2.12208 1.94067 2.22042 2.08015 2.24619 1.95684 2.14976 2.08719 2.04623 0.00128 3.14015 3.14149 -0.00287 3.13849 0.00014 -0.00055 -3.14154 3.14091 -0.00143 0.00007 3.14091 0.00131 -3.14086 -3.14107 -0.00006 1.29594 -0.83928 -2.86646 -2.88181 1.26617 -0.76102 -0.87066 -3.00587 1.25013 -1.17163 0.97433 2.98227 3.00856 -1.12867 0.87928 0.98992 3.13588 -1.13936 -0.99153 2.14236 1.13464 -2.01466 -3.12615 0.00773 1.15992 -0.99144 -3.02217 -0.98561 -3.13696 1.11550 -2.99141 1.14042 -0.89030 3.13539 -0.00317 0.00063 -3.13793 -3.13754 0.00552 -0.00293 3.14013 -1.25889 2.87956 0.86718 0.89993 -1.24480 3.02600 2.91715 0.77241 -1.23997 -2.15007 0.98832 -0.01150 3.12689 2.01396 -1.13083 0.00386 -3.14069 -3.13903 -0.00040 -0.00141 3.14103 -3.14148 0.00095 0.00002 0.00006 0.00000 0.00006 0.00011 0.00007 -0.00014 0.00002 0.00008 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00005 0.00001 0.00002 -0.00003 0.00000 0.00010 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00004 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00005 -0.00005 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00007 0.00000 -0.00003 -0.00005 -0.00002 0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00012 -0.00005 0.00000 -0.00005 0.00013 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00006 0.00000 0.00002 0.00002 0.00004 -0.00004 0.00006 0.00001 0.00000 0.00003 -0.00003 0.00005 0.00000 0.00000 0.00006 -0.00004 0.00000 -0.00002 -0.00008 0.00004 -0.00005 0.00001 -0.00007 -0.00002 -0.00001 0.00006 0.00002 0.00003 0.00008 -0.00005 -0.00005 0.00001 0.00004 -0.00004 -0.00017 0.00005 0.00002 0.00007 0.00003 0.00001 0.00015 -0.00006 -0.00009 -0.00010 0.00003 0.00004 0.00006 -0.00005 0.00002 0.00008 0.00003 -0.00001 -0.00008 -0.00001 -0.00001 0.00007 -0.00007 0.00000 0.00000 -0.00010 0.00010 -0.00004 0.00004 0.00000 0.00009 0.00005 -0.00014 0.00009 -0.00002 -0.00007 -0.00043 -0.00017 0.00011 0.00050 0.00047 0.00001 -0.00008 -0.00010 -0.00015 0.00025 -0.00019 0.00021 -0.00006 -0.00004 -0.00002 0.00000 -0.00010 -0.00013 -0.00003 -0.00009 -0.00012 -0.00001 -0.00007 -0.00009 0.00001 -0.00054 -0.00053 -0.00048 -0.00051 -0.00050 -0.00045 -0.00060 -0.00059 -0.00053 0.00046 0.00040 0.00045 0.00039 0.00043 0.00037 0.00054 0.00052 0.00046 0.00054 0.00051 0.00045 0.00047 0.00045 0.00039 0.00018 -0.00010 0.00024 -0.00005 0.00021 -0.00007 0.00016 -0.00012 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00004 0.00003 0.00006 0.00006 -0.00058 -0.00028 -0.00056 -0.00026 -0.00062 -0.00032 -0.00048 -0.00006 -0.00023 0.00019 0.00045 0.00000 0.00016 -0.00029 0.00001 0.00024 0.00003 0.00012 0.00018 0.00003 -0.00020 0.00003 0.00031 0.00011 -0.00001 -0.00008 -0.00009 -0.00004 -0.00006 0.00012 -0.00004 0.00000 0.00004 0.00000 0.00011 -0.00011 0.00001 0.00020 0.00001 -0.00008 -0.00005 0.00006 0.00002 0.00003 -0.00005 0.00007 -0.00005 -0.00002 0.00001 -0.00024 0.00015 0.00001 -0.00008 0.00016 -0.00007 -0.00020 0.00010 0.00010 -0.00021 0.00031 0.00015 -0.00013 0.00006 -0.00016 0.00001 0.00007 -0.00035 0.00025 0.00009 -0.00007 -0.00008 0.00002 0.00010 -0.00016 0.00021 0.00007 0.00015 -0.00020 -0.00007 -0.00018 0.00025 -0.00007 0.00042 -0.00035 0.00001 0.00007 -0.00007 0.00000 -0.00006 0.00006 -0.00014 0.00012 0.00003 -0.00003 0.00006 -0.00003 -0.00075 -0.00073 0.00016 0.00068 0.00055 -0.00006 0.00010 -0.00003 -0.00024 -0.00002 -0.00009 0.00013 -0.00007 0.00006 -0.00023 -0.00010 0.00058 0.00064 0.00034 0.00042 0.00048 0.00018 0.00056 0.00063 0.00032 0.00070 0.00049 0.00054 0.00100 0.00079 0.00084 0.00085 0.00064 0.00068 -0.00074 -0.00168 -0.00098 -0.00191 -0.00067 -0.00161 -0.00092 -0.00094 -0.00116 -0.00073 -0.00075 -0.00097 -0.00074 -0.00076 -0.00098 -0.00022 -0.00024 0.00061 0.00059 0.00077 0.00088 -0.00008 0.00003 -0.00032 -0.00039 -0.00066 -0.00040 -0.00046 -0.00073 -0.00019 -0.00025 -0.00052 0.00107 0.00109 0.00125 0.00127 0.00141 0.00143 -0.00049 0.00007 -0.00059 -0.00003 0.00020 -0.00005 0.00031 0.00006 -0.00003 0.00012 -0.00002 0.00012 0.00013 0.00016 -0.00024 0.00004 0.00029 0.00011 -0.00003 -0.00006 -0.00003 -0.00004 -0.00004 0.00013 0.00000 -0.00004 0.00010 0.00001 0.00011 -0.00008 -0.00001 0.00025 0.00001 -0.00008 0.00001 0.00002 0.00002 0.00001 -0.00014 0.00011 -0.00010 -0.00001 -0.00006 -0.00026 0.00014 0.00007 -0.00006 0.00020 0.00002 -0.00026 0.00006 0.00011 -0.00017 0.00026 -0.00002 -0.00007 0.00007 -0.00009 0.00004 0.00008 -0.00020 0.00019 0.00000 -0.00016 -0.00005 0.00006 0.00015 -0.00021 0.00023 0.00015 0.00018 -0.00021 -0.00016 -0.00019 0.00024 -0.00001 0.00035 -0.00035 0.00001 -0.00004 0.00003 -0.00004 -0.00002 0.00006 -0.00006 0.00017 -0.00012 0.00006 0.00004 -0.00010 -0.00117 -0.00090 0.00027 0.00119 0.00103 -0.00005 0.00002 -0.00013 -0.00039 0.00023 -0.00028 0.00034 -0.00013 0.00002 -0.00025 -0.00010 0.00048 0.00051 0.00031 0.00033 0.00037 0.00016 0.00049 0.00053 0.00033 0.00016 -0.00004 0.00006 0.00048 0.00029 0.00039 0.00025 0.00005 0.00015 -0.00028 -0.00128 -0.00052 -0.00152 -0.00024 -0.00124 -0.00038 -0.00043 -0.00071 -0.00019 -0.00024 -0.00052 -0.00026 -0.00031 -0.00059 -0.00004 -0.00034 0.00085 0.00054 0.00098 0.00081 0.00008 -0.00010 -0.00034 -0.00037 -0.00063 -0.00040 -0.00043 -0.00069 -0.00016 -0.00019 -0.00045 0.00048 0.00080 0.00070 0.00102 0.00079 0.00111 -0.00097 0.00001 -0.00082 0.00016 0.00064 -0.00005 0.00046 -0.00023 3.44041 3.39432 2.39734 2.60643 2.50885 2.71811 2.62011 1.93759 2.93408 2.92712 2.09401 2.09433 2.87301 2.09871 2.08424 2.92591 2.09963 2.09487 2.62834 2.73930 2.93915 2.09324 2.09426 2.85032 2.08969 2.09962 2.68069 2.76778 2.06684 1.56824 2.00315 2.18251 2.00210 2.09858 2.01276 1.87972 1.90632 1.88454 1.91572 1.85820 1.99621 1.89219 1.91196 1.90911 1.88646 1.86347 2.02520 1.89765 1.89347 1.89846 1.88856 1.85305 2.14623 2.17903 1.95789 2.00170 1.91749 1.89127 1.90372 1.88004 1.86441 1.98647 1.90399 1.89361 1.91489 1.90609 1.85404 1.96628 2.07858 2.23832 1.99170 2.23781 2.05367 2.12204 1.94066 2.22049 2.08009 2.24637 1.95673 2.14982 2.08723 2.04613 0.00011 3.13925 -3.14142 -0.00168 3.13952 0.00009 -0.00052 3.14151 3.14052 -0.00120 -0.00020 3.14126 0.00118 -3.14084 -3.14132 -0.00016 1.29641 -0.83876 -2.86615 -2.88148 1.26653 -0.76085 -0.87017 -3.00534 1.25046 -1.17148 0.97429 2.98233 3.00904 -1.12838 0.87966 0.99017 3.13593 -1.13921 -0.99181 2.14108 1.13412 -2.01618 -3.12639 0.00649 1.15954 -0.99186 -3.02287 -0.98580 -3.13720 1.11498 -2.99167 1.14011 -0.89090 3.13535 -0.00351 0.00148 -3.13739 -3.13655 0.00633 -0.00285 3.14004 -1.25922 2.87920 0.86654 0.89953 -1.24523 3.02530 2.91699 0.77222 -1.24043 -2.14959 0.98912 -0.01080 3.12791 2.01475 -1.12972 0.00289 -3.14068 -3.13985 -0.00024 -0.00076 3.14098 -3.14102 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000027 0.002727 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.350030e-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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 15 11 13 14 13 15 14 15 26 6 7 18 19 8 16 17 9 20 21 11 12 10 22 23 11 24 25 13 14 27 1.8206 1.7961 1.2686 1.3792 1.3276 1.4383 1.3866 1.0253 1.5525 1.5489 1.1081 1.1083 1.5203 1.1106 1.103 1.5483 1.1111 1.1086 1.3908 1.4496 1.5553 1.1077 1.1082 1.5082 1.1058 1.1111 1.4186 1.4646 1.0937 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 11 13 14 14 15 6 6 6 7 7 18 5 5 5 8 8 16 5 5 5 9 9 20 6 6 11 7 7 7 10 10 22 9 9 9 11 11 24 1 1 8 8 8 13 1 1 3 2 2 4 3 3 4 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 15 26 26 7 18 19 18 19 19 8 16 17 16 17 17 9 20 21 20 21 21 11 12 12 10 22 23 22 23 23 11 24 25 24 25 25 8 10 10 13 14 14 3 12 12 4 12 12 4 27 27 89.8532 114.7802 125.0423 114.7172 120.2404 115.3257 107.7152 109.216 107.9727 109.7663 106.4556 114.3737 108.4293 109.5441 109.3776 108.0958 106.7539 116.0363 108.7315 108.4836 108.779 108.2043 106.1672 122.9817 124.8383 112.1788 114.6984 109.8666 108.3583 109.0664 107.7303 106.8095 113.808 109.0806 108.5078 109.724 109.2218 106.2148 112.6596 119.0738 128.2664 114.1156 128.219 117.6653 121.5864 111.1924 127.2209 119.1838 128.6974 112.1187 123.1724 119.5873 117.2403 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 11 11 15 15 13 13 15 15 26 26 14 14 26 26 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 16 16 17 17 5 5 5 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 22 22 22 23 23 23 9 9 24 24 25 25 8 8 14 14 8 8 13 1 1 1 1 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 11 11 13 13 13 13 15 15 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 8 10 3 12 1 12 4 27 2 12 2 12 3 27 3 27 8 16 17 8 16 17 8 16 17 9 20 21 9 20 21 9 20 21 11 12 11 12 11 12 10 22 23 10 22 23 10 22 23 1 10 1 10 13 14 13 14 11 24 25 11 24 25 11 24 25 1 8 1 8 1 8 1 3 1 3 2 4 2 0.0733 179.9173 -180.0058 -0.1645 179.8222 0.0079 -0.0313 180.0028 179.961 -0.0821 0.0041 179.961 0.075 -179.9582 -179.9703 -0.0036 74.2517 -48.0869 -164.2362 -165.1153 72.5461 -43.6031 -49.885 -172.2236 71.6272 -67.1296 55.8247 170.8715 172.3777 -64.6679 50.3788 56.7182 179.6726 -65.2807 -56.8103 122.7481 65.0102 -115.4314 -179.1153 0.4432 66.4584 -56.8052 -173.1573 -56.4711 -179.7346 63.9132 -171.3949 65.3415 -51.0106 179.6447 -0.1816 0.0361 -179.7902 -179.7677 0.3164 -0.1677 179.9164 -72.1289 164.9868 49.6856 51.5623 -71.3219 173.3768 167.1402 44.256 -71.0453 -123.1902 56.6265 -0.6589 179.1578 115.3916 -64.7917 0.2214 -179.9484 -179.8533 -0.023 -0.0805 179.9677 -179.9938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.19549999999992 AuxInfo=1/0/N:7,5,9,6,10,15,8,11,12,14,13,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:27SO1N2NCCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s1s8s10;s8;s1s3s12;s2s4s12;s3s4;s6;s6;s5;s5;s7;s7;s9;s9;s10;s10;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.007048 0.000000 2.749812 4.122012 0.000000 4.433294 2.269426 2.403422 0.000000 4.723005 4.199222 6.030013 5.698897 0.000000 4.051543 3.093342 5.034122 4.574927 1.535700 0.000000 4.855675 5.561036 6.753642 6.855124 1.534464 2.570125 0.000000 2.596216 3.134934 3.703854 3.822841 2.518385 1.492568 3.208328 0.000000 3.921945 6.026004 6.206689 6.836482 2.568384 3.242783 1.534246 3.157378 0.000000 2.792418 5.696961 5.279027 6.192386 3.231309 3.159409 2.566293 2.572288 1.539329 0.000000 1.756190 4.447223 3.875815 4.725651 3.110071 2.538094 3.172306 1.367872 2.504880 1.479833 0.000000 2.582572 2.424525 2.472710 2.422412 3.702524 2.584038 4.604402 1.449772 4.471599 3.783578 2.338156 0.000000 1.731635 3.625650 1.383185 2.707464 4.753736 3.784919 5.393961 2.375009 4.870551 3.949380 2.512546 1.396977 0.000000 3.965454 1.213971 2.918005 1.455868 4.307901 3.143136 5.503758 2.600035 5.655216 5.127366 3.734864 1.449476 2.458374 0.000000 3.935807 3.563676 1.326757 1.402923 6.376777 5.300725 7.336069 4.211111 7.022722 6.213239 4.745263 2.780107 2.299302 2.506789 0.000000 4.471272 3.697658 5.613079 5.203973 2.184545 1.110917 2.739083 2.134537 3.518248 3.246879 2.905960 3.246541 4.359287 3.803498 5.912100 0.000000 4.716525 2.236865 5.107964 4.113718 2.174263 1.116094 3.499708 2.150953 4.288588 4.242317 3.433786 2.671494 4.042967 2.665953 5.088181 1.768977 0.000000 5.789707 4.434275 6.890067 6.236536 1.108479 2.161510 2.166386 3.440436 3.495927 4.263208 4.179471 4.494267 5.670533 4.821250 7.083209 2.601186 2.370586 0.000000 4.596452 4.193647 5.742968 5.469715 1.107977 2.173149 2.178315 2.686853 2.746235 3.528850 3.230137 3.619257 4.556432 4.199759 6.080083 3.093424 2.601048 1.766762 0.000000 5.212093 5.832403 7.151975 7.215702 2.175742 2.747708 1.107259 3.518335 2.176591 2.745723 3.481719 4.954308 5.775426 5.831801 7.728247 2.450126 3.684584 2.580403 3.092077 0.000000 5.819907 6.360346 7.711220 7.749014 2.162953 3.495320 1.108605 4.233634 2.162687 3.494865 4.200774 5.578215 6.374969 6.396127 8.267540 3.691368 4.278357 2.382659 2.582035 1.764733 0.000000 3.812016 5.957788 5.924461 6.603926 2.746199 3.541557 2.176962 3.272858 1.107978 2.176885 2.683645 4.375760 4.677104 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22734 0.97802 1.00610 1.09234 0.83450 1.79143 1.80004 1.80587 0.21119 0.20958 0.20930 0.61871 0.73441 0.80011 0.26468 0.50426 0.80685 1.13241 0.85927 0.96721 0.84580 1.30224 1.07031 1.04881 0.44038 0.19528 0.37256 1.15968 0.83041 0.88194 0.73061 0.92762 1.13166 0.88942 -0.09681 0.21654 0.28423 1.15927 0.83103 0.83716 0.73099 0.98898 0.98532 1.11414 0.16596 0.11210 0.46121 1.17429 0.81424 0.72534 0.61907 0.86570 0.90735 0.88752 0.06465 0.18067 0.15337 1.17419 0.81416 0.71725 0.68610 0.91035 0.89560 0.89517 0.14899 0.18156 0.15996 1.17430 0.81425 0.72570 0.62002 0.88802 0.86106 0.91184 0.14734 0.06139 0.17993 1.17431 0.81378 0.75165 0.34115 0.89634 0.92111 0.80181 -0.10724 -0.35161 0.15470 1.17430 0.81424 0.72600 0.62070 0.89872 0.87437 0.88498 0.15796 0.07481 0.15576 1.17422 0.81419 0.72145 0.65648 0.86075 0.92567 0.90611 0.08223 0.20954 0.15856 1.17433 0.81379 0.73527 0.74111 0.89922 0.88081 0.83402 0.03708 -0.01645 0.31781 1.17422 0.81385 0.74671 0.42741 0.92258 0.89129 0.84371 -0.00081 -0.13593 0.24785 1.17425 0.81391 0.74411 0.65786 0.87967 0.90559 0.84250 0.01250 0.16377 0.26916 1.17446 0.81384 0.78937 0.18664 0.84415 0.90841 0.77045 0.09042 0.10519 0.15648 1.17443 0.81431 0.77885 0.43248 0.95872 0.81863 0.78006 0.14619 0.14828 0.19851 0.51016 0.28129 0.50275 0.21401 0.51522 0.27432 0.51290 0.28039 0.51455 0.29598 0.51525 0.27713 0.51258 0.27498 0.51545 0.27392 0.51152 0.26693 0.50658 0.26935 0.48734 0.17742 0.51003 0.24091 0.4191 -0.0033 -0.1518 0.4458 -74.3069 -106.4991 -95.6899 6.0758 2.1160 1.5129 17.8584 -14.3338 -3.5246 6.0758 2.1160 1.5129 -103.0545 -34.1588 1.6986 17.0090 -36.9770 -5.4226 -5.6093 -17.4476 -0.5575 -2.4317 -2659.5280 -1423.2016 -194.9716 124.3258 41.8754 14.4480 3.5439 11.5266 -8.3262 -749.7830 -559.1978 -261.2150 8.9458 6.5134 1.8859 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 0 208.19549999999992 AuxInfo=1/0/N:7,5,9,6,10,15,8,11,12,14,13,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:27SO1N2NCCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s1s8s10;s8;s1s3s12;s2s4s12;s3s4;s6;s6;s5;s5;s7;s7;s9;s9;s10;s10;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.126252 0.000000 2.779096 4.201322 0.000000 4.458222 2.336126 2.387385 0.000000 4.853608 4.242220 6.121520 5.755667 0.000000 4.154485 3.149996 5.112589 4.632711 1.552496 0.000000 4.982906 5.639037 6.852125 6.924229 1.548905 2.620422 0.000000 2.683269 3.158097 3.735951 3.812427 2.582604 1.520346 3.302301 0.000000 4.019973 6.114515 6.296979 6.897918 2.627058 3.279356 1.548252 3.239113 0.000000 2.873641 5.752332 5.347505 6.218017 3.262722 3.153809 2.613092 2.609052 1.555274 0.000000 1.820601 4.497421 3.910551 4.725477 3.173362 2.558894 3.254706 1.390805 2.566568 1.508193 0.000000 2.660933 2.465344 2.506272 2.408348 3.764360 2.632615 4.686236 1.449571 4.547796 3.825146 2.357481 0.000000 1.796138 3.681343 1.379201 2.665914 4.844665 3.855040 5.499470 2.407048 4.969315 4.024372 2.554201 1.418556 0.000000 4.047576 1.268626 2.939597 1.438278 4.388223 3.225681 5.606779 2.621714 5.753805 5.187222 3.774291 1.464633 2.467143 0.000000 3.969379 3.629094 1.327557 1.386629 6.450897 5.369578 7.420585 4.224915 7.103247 6.267516 4.768631 2.794726 2.280232 2.506317 0.000000 4.557133 3.799452 5.706097 5.298326 2.175745 1.110609 2.772125 2.159948 3.500425 3.193277 2.902945 3.311411 4.437990 3.920960 6.007753 0.000000 4.798508 2.287002 5.171299 4.174663 2.184587 1.102957 3.538177 2.137677 4.321536 4.222742 3.430873 2.694742 4.086634 2.739710 5.148606 1.776564 0.000000 5.917014 4.481927 6.990002 6.314233 1.108119 2.164515 2.164775 3.491897 3.544014 4.272252 4.229233 4.557862 5.762378 4.912966 7.171122 2.564826 2.388960 0.000000 4.763373 4.194196 5.842521 5.502918 1.108303 2.184309 2.188272 2.760597 2.864936 3.618354 3.331988 3.679356 4.660101 4.250979 6.146771 3.088057 2.591683 1.775402 0.000000 5.407653 5.966994 7.330370 7.360331 2.176904 2.832218 1.111076 3.670046 2.176952 2.827215 3.622100 5.105284 5.956346 6.003321 7.892650 2.529130 3.748512 2.514154 3.096888 0.000000 5.905877 6.408744 7.758930 7.775465 2.171820 3.544651 1.108579 4.302193 2.167586 3.538680 4.258055 5.623395 6.435701 6.463301 8.301566 3.750118 4.321223 2.414716 2.540186 1.774644 0.000000 3.900324 6.101434 6.029425 6.702559 2.866781 3.636254 2.188567 3.390727 1.107737 2.184384 2.753970 4.487617 4.792291 5.665652 6.837144 4.141385 4.560203 3.824350 2.659035 3.097250 2.537017 0.000000 4.773341 7.205223 7.235657 7.972023 3.548517 4.286787 2.169361 4.293510 1.108244 2.167232 3.480851 5.605531 5.928295 6.844355 8.116095 4.346713 5.341940 4.319664 3.829341 2.514909 2.419790 1.779138 0.000000 2.820328 6.626503 5.548495 6.790560 4.306608 4.224093 3.533107 3.474436 2.183145 1.105812 2.150159 4.483255 4.345952 5.919603 6.625588 4.260693 5.269058 5.329110 4.541135 3.747733 4.317056 2.584490 2.389122 0.000000 3.560166 5.958090 5.904535 6.613511 3.500156 3.209715 2.774621 2.966381 2.179578 1.111114 2.147705 4.243975 4.579887 5.513565 6.755971 2.858650 4.274454 4.350318 4.139746 2.532469 3.751390 3.090311 2.558144 1.773017 0.000000 5.483407 2.491837 3.301766 1.025309 6.386404 5.283697 7.662136 4.665020 7.765153 7.154365 5.679821 3.329408 3.691118 2.086420 2.099058 5.935265 4.650430 6.812501 6.123880 8.083286 8.471154 7.567304 8.854727 7.774275 7.509554 0.000000 4.870668 4.459102 2.095812 2.123038 7.516971 6.445423 8.503685 5.318565 8.159620 7.311195 5.822964 3.887171 3.291772 3.461673 1.093713 7.076241 6.169133 8.212877 7.171686 8.986205 9.369392 7.851498 9.160302 7.607474 7.807195 2.405183 0.000000 0.9443215 0.4232754 0.3033178 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6463 LenP2D= 21756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.50D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1007.92660398839 -1007.71538449558 0.211219492808 -1008.13775726741 -0.422372771827 -1008.13233264308 0.005424624334 -1008.23934368050 -0.107011037424 -1008.28810190509 -0.048758224593 -1008.28892118643 -0.000819281339 -1008.28940274917 -0.000481562733 -1008.28946634587 -0.000063596702 -1008.28946872646 -0.000002380594 -1008.28943398038 0.000034746085 -1008.28943391523 0.000000065143 -1008.28943414044 -0.000000225205 -1008.28943440122 -0.000000260779 -1008.28943441729 -0.000000016075 -1008.28943441851 -0.000000001222 -1008.28943441855 -0.000000000032 -1008.28943441856 -0.000000000009 -1008.28943441856 -0.000000000005 -1008.28943442 19 1.004937730517e+03 -4.561641859194e+03 1.451174619346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64895058e-01 -1.28093836e-03 -5.97129040e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000283380 0.045935869 -0.002693553 0.022659084 -0.076020933 0.007665142 -0.002877414 0.004442813 -0.000863889 0.002406993 0.029498017 -0.001626341 0.004132530 -0.009970856 -0.000319574 -0.001654096 -0.017171212 0.003740646 0.007900927 -0.003719607 -0.007540161 -0.019236027 -0.017518281 0.002219938 0.009298102 0.004181327 -0.001882156 0.012578248 0.008990258 0.005766084 0.003833666 0.001166772 0.001995445 0.012804784 -0.007192314 0.001389833 -0.028438904 -0.010655368 -0.002782472 -0.033408562 0.052681155 -0.007443172 -0.000870110 -0.007546158 0.000433194 0.002998723 -0.000529990 -0.001047544 0.002718605 0.008691301 0.000173183 0.000388396 0.000181046 0.001272062 0.000059133 0.000455569 0.000088057 -0.000379833 0.000129933 0.001741820 0.000012218 0.000452420 -0.000763126 -0.000379949 -0.000151135 0.000457198 0.000399681 0.000361144 0.001681991 -0.002999393 -0.002242068 -0.000280992 0.001418676 -0.000443156 -0.002499207 0.001677396 -0.002221239 0.000393718 0.004673747 -0.001785307 0.000723875 0.076020933 0.014198909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.30274749918 -1008.30278934879 -0.000041849608 -1008.30278892573 0.000000423061 -1008.30280787605 -0.000018950320 -1008.30280740011 0.000000475944 -1008.30280815086 -0.000000750753 -1008.30280827933 -0.000000128468 -1008.30280831832 -0.000000038993 -1008.30280832008 -0.000000001758 -1008.30280832014 -0.000000000058 -1008.30280832017 -0.000000000031 -1008.30280832019 -0.000000000017 -1008.30280832 12 1.004291561045e+03 -4.530916954687e+03 1.436206746242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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-0.01023 0.01570 0.00852 -0.00046 -0.01600 0.01880 -0.01886 -0.00092 -0.03877 -0.08230 -0.04493 -0.00405 -0.03835 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22728 0.97878 1.00589 1.09406 0.85461 1.79078 1.79816 1.80610 0.21152 0.21021 0.20959 0.60671 0.70518 0.79768 0.30676 0.51805 0.83217 1.13252 0.85919 0.97131 0.86818 1.29173 1.03374 1.05141 0.45344 0.22028 0.39009 1.15971 0.83037 0.88498 0.73499 0.92902 1.12819 0.88632 -0.09380 0.21037 0.28216 1.15924 0.83105 0.83750 0.71788 0.99481 0.99461 1.11273 0.15990 0.10156 0.45065 1.17431 0.81425 0.72477 0.62611 0.86056 0.90087 0.88805 0.06754 0.16310 0.16589 1.17422 0.81417 0.71806 0.69172 0.90418 0.89016 0.89306 0.13570 0.18264 0.15370 1.17432 0.81426 0.72507 0.62613 0.88195 0.85381 0.91269 0.14836 0.06471 0.17897 1.17436 0.81382 0.75071 0.37899 0.89054 0.90844 0.79614 -0.11255 -0.35049 0.16238 1.17432 0.81425 0.72545 0.62687 0.89270 0.86906 0.88528 0.14301 0.07873 0.16829 1.17425 0.81419 0.72178 0.66498 0.84755 0.92552 0.90455 0.08791 0.19043 0.15992 1.17447 0.81379 0.73451 0.77615 0.87879 0.85548 0.81342 0.05739 -0.00868 0.30828 1.17427 0.81387 0.74726 0.44905 0.91997 0.88141 0.83212 -0.02444 -0.15821 0.24799 1.17434 0.81392 0.74118 0.68768 0.86678 0.88375 0.83094 0.02323 0.15884 0.26838 1.17451 0.81390 0.78530 0.22936 0.83747 0.89244 0.76318 0.10763 0.09079 0.16967 1.17440 0.81432 0.77915 0.42247 0.96330 0.82006 0.78839 0.14572 0.14744 0.19556 0.51017 0.28811 0.50709 0.21089 0.51471 0.27841 0.51250 0.28043 0.51302 0.30273 0.51461 0.28050 0.51250 0.27566 0.51467 0.27920 0.51308 0.27155 0.50737 0.27229 0.48636 0.17281 0.51297 0.23393 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 S O N N C C C C C C C C C C C H H H H H H H H H H H H 0.305386 -0.271868 0.047690 -0.359931 -0.385448 -0.557605 -0.380269 0.587665 -0.377959 -0.491099 -0.403619 0.116710 -0.449039 0.135756 -0.250797 0.201724 0.282017 0.206882 0.207067 0.184251 0.204891 0.211836 0.206122 0.215367 0.220335 0.340835 0.253102 0.00000 1.16374733e-01 7.75608168e-02 -8.65783203e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2958 0.1971 -0.2201 0.4181 -72.5019 -107.4762 -96.1651 5.4608 2.4589 1.6145 19.5458 -15.4285 -4.1174 5.4608 2.4589 1.6145 -101.5922 -33.4615 1.2998 21.3389 -37.6337 -6.2427 -3.8715 -18.6301 -0.5810 -2.6961 -2696.0803 -1478.3845 -200.4525 133.4172 46.4042 16.1283 4.1640 9.2985 -7.4355 -774.1679 -570.2040 -271.8459 10.9066 7.1386 4.1139 0 -1008.3028083 4.442E-9 5.851E-5 14.5318583,-11.4706805,-3.0611779,4.0599424,1.8281331,1.2003426 C01 [X(C11H12N2O1S1)] 0.1163747 0.0775608 -0.0865783 @ 0.000003396 0.000046963 0.000049625 -0.000037505 -0.000002830 0.000035841 0.000005481 0.000154141 -0.000016838 -0.000093088 0.000202517 -0.000001988 0.000041806 -0.000044593 -0.000095671 -0.000050732 0.000000037 0.000071500 0.000050329 -0.000036031 -0.000015078 -0.000049966 -0.000087173 0.000073584 0.000027716 0.000051108 -0.000086255 0.000147602 -0.000009097 0.000037532 -0.000067761 0.000083518 -0.000047182 -0.000015558 0.000049286 0.000029711 0.000004912 -0.000105672 -0.000049809 0.000119036 -0.000066377 -0.000037820 -0.000009534 -0.000234443 0.000027974 0.000032643 0.000009941 -0.000022836 -0.000010783 0.000028839 -0.000012601 -0.000025096 0.000005527 0.000042593 0.000019520 0.000013385 0.000016126 -0.000005029 0.000007096 -0.000002196 -0.000017607 0.000006159 -0.000002073 0.000005021 -0.000033839 0.000017908 -0.000014300 0.000010418 0.000028967 -0.000033040 0.000010354 -0.000025380 -0.000013851 -0.000027454 -0.000043501 -0.000003550 -0.000024656 0.000017998 -0.000010062 -0.000007123 0.000009874 208.19549999999992 AuxInfo=1/0/N:7,5,9,6,10,15,8,11,12,14,13,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:27SO1N2NCCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s1s8s10;s8;s1s3s12;s2s4s12;s3s4;s6;s6;s5;s5;s7;s7;s9;s9;s10;s10;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000218061 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.19549999999992 0 1 AuxInfo=1/0/N:7,5,9,6,10,15,8,11,12,14,13,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:27SO1N2NCCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s1s8s10;s8;s1s3s12;s2s4s12;s3s4;s6;s6;s5;s5;s7;s7;s9;s9;s10;s10;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25471.inp" -scrdir="/scratch/" chk=000218061-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 000218061 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000236 0.000060 0.002927 0.001027 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.284858e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.1158497573 182 420 182 58 58 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 27 27 27 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 0 208.19549999999992 AuxInfo=1/0/N:7,5,9,6,10,15,8,11,12,14,13,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:27SO1N2NCCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s1s8s10;s8;s1s3s12;s2s4s12;s3s4;s6;s6;s5;s5;s7;s7;s9;s9;s10;s10;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.126253 0.000000 2.779096 4.201323 0.000000 4.458222 2.336126 2.387385 0.000000 4.853608 4.242220 6.121520 5.755667 0.000000 4.154485 3.149997 5.112589 4.632711 1.552495 0.000000 4.982906 5.639038 6.852125 6.924229 1.548905 2.620421 0.000000 2.683270 3.158098 3.735951 3.812427 2.582604 1.520346 3.302301 0.000000 4.019973 6.114515 6.296978 6.897918 2.627058 3.279355 1.548252 3.239112 0.000000 2.873642 5.752333 5.347505 6.218018 3.262722 3.153809 2.613092 2.609052 1.555274 0.000000 1.820601 4.497422 3.910551 4.725477 3.173362 2.558894 3.254707 1.390805 2.566568 1.508193 0.000000 2.660933 2.465345 2.506272 2.408348 3.764360 2.632614 4.686235 1.449571 4.547796 3.825146 2.357481 0.000000 1.796137 3.681344 1.379200 2.665914 4.844665 3.855039 5.499469 2.407047 4.969315 4.024372 2.554201 1.418556 0.000000 4.047576 1.268626 2.939597 1.438277 4.388223 3.225681 5.606779 2.621714 5.753805 5.187222 3.774291 1.464633 2.467143 0.000000 3.969378 3.629094 1.327557 1.386629 6.450896 5.369577 7.420585 4.224914 7.103246 6.267516 4.768630 2.794726 2.280231 2.506317 0.000000 4.557133 3.799453 5.706097 5.298326 2.175744 1.110609 2.772124 2.159948 3.500424 3.193277 2.902945 3.311411 4.437990 3.920961 6.007753 0.000000 4.798508 2.287002 5.171298 4.174662 2.184586 1.102957 3.538176 2.137677 4.321536 4.222742 3.430873 2.694741 4.086633 2.739710 5.148605 1.776564 0.000000 5.917014 4.481927 6.990002 6.314233 1.108118 2.164515 2.164775 3.491897 3.544014 4.272252 4.229233 4.557861 5.762378 4.912966 7.171121 2.564826 2.388960 0.000000 4.763374 4.194197 5.842521 5.502918 1.108303 2.184309 2.188272 2.760598 2.864936 3.618355 3.331989 3.679356 4.660101 4.250979 6.146771 3.088057 2.591684 1.775402 0.000000 5.407653 5.966994 7.330370 7.360331 2.176904 2.832218 1.111077 3.670047 2.176953 2.827215 3.622101 5.105283 5.956346 6.003321 7.892649 2.529130 3.748512 2.514154 3.096888 0.000000 5.905877 6.408744 7.758930 7.775465 2.171820 3.544650 1.108579 4.302193 2.167587 3.538680 4.258056 5.623394 6.435701 6.463301 8.301565 3.750118 4.321223 2.414716 2.540185 1.774644 0.000000 3.900325 6.101435 6.029425 6.702559 2.866782 3.636254 2.188567 3.390728 1.107737 2.184384 2.753971 4.487617 4.792292 5.665652 6.837144 4.141385 4.560203 3.824350 2.659035 3.097250 2.537017 0.000000 4.773341 7.205223 7.235657 7.972023 3.548517 4.286786 2.169360 4.293510 1.108244 2.167232 3.480851 5.605530 5.928295 6.844354 8.116094 4.346712 5.341939 4.319663 3.829341 2.514909 2.419790 1.779137 0.000000 2.820329 6.626504 5.548495 6.790560 4.306608 4.224092 3.533107 3.474436 2.183145 1.105812 2.150159 4.483255 4.345952 5.919603 6.625588 4.260693 5.269058 5.329110 4.541135 3.747733 4.317056 2.584490 2.389122 0.000000 3.560166 5.958090 5.904535 6.613511 3.500156 3.209715 2.774621 2.966381 2.179578 1.111115 2.147706 4.243974 4.579887 5.513564 6.755970 2.858649 4.274453 4.350318 4.139746 2.532469 3.751390 3.090311 2.558145 1.773017 0.000000 5.483407 2.491837 3.301766 1.025309 6.386403 5.283697 7.662135 4.665019 7.765152 7.154365 5.679821 3.329408 3.691118 2.086419 2.099058 5.935265 4.650429 6.812500 6.123880 8.083286 8.471153 7.567304 8.854726 7.774275 7.509553 0.000000 4.870668 4.459102 2.095813 2.123038 7.516971 6.445423 8.503685 5.318565 8.159620 7.311195 5.822965 3.887171 3.291773 3.461673 1.093714 7.076242 6.169133 8.212877 7.171687 8.986206 9.369392 7.851498 9.160303 7.607475 7.807195 2.405183 0.000000 C11H12N2OS 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 0 208.19549999999992 AuxInfo=1/0/N:7,5,9,6,10,15,8,11,12,14,13,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:27SO1N2NCCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s1s8s10;s8;s1s3s12;s2s4s12;s3s4;s6;s6;s5;s5;s7;s7;s9;s9;s10;s10;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9443214 0.4232754 0.3033178 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= 7021 NPrTT= 35330 LenC2= 6463 LenP2D= 21756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.50D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1007.94607546797 -1007.46635401662 0.479721451348 -1008.06073963616 -0.594385619543 -1008.18629249431 -0.125552858150 -1008.27894536493 -0.092652870618 -1008.30040431828 -0.021458953350 -1008.30240344795 -0.001999129668 -1008.30274186922 -0.000338421267 -1008.30278889496 -0.000047025747 -1008.30279421209 -0.000005317129 -1008.30280718405 -0.000012971958 -1008.30280691360 0.000000270455 -1008.30280739150 -0.000000477907 -1008.30280759075 -0.000000199247 -1008.30280761646 -0.000000025713 -1008.30280762020 -0.000000003733 -1008.30280762042 -0.000000000228 -1008.30280762046 -0.000000000034 -1008.30280762042 0.000000000037 -1008.30280762 19 1.004291568552e+03 -4.530917007183e+03 1.436206781254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741773. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.56D-15 1.19D-09 XBig12= 5.13D+02 1.84D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 2.03D+02 3.03D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 1.20D+00 1.15D-01. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 1.11D-03 4.48D-03. 57 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 2.15D-07 4.24D-05. 12 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 1.48D-11 3.36D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 2.23D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.897 -7.419 161.838 -9.303 -2.772 82.245 394.929 -28.071 384.610 -33.365 -14.489 139.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1469.800S 2017-11-29T18:38:40.000+01:00 -88.12211 -18.74507 -14.06922 -14.02184 -10.02109 -9.99750 -9.97629 -9.94179 -9.93241 -9.92191 -9.91482 -9.90061 -9.89426 -9.89319 -9.89212 -7.72372 -5.74543 -5.74102 -5.73530 -0.96518 -0.91878 -0.84696 -0.80763 -0.74039 -0.71640 -0.68899 -0.67828 -0.62913 -0.59646 -0.58444 -0.56452 -0.52520 -0.50955 -0.48733 -0.46330 -0.46198 -0.41856 -0.41588 -0.41291 -0.39048 -0.37900 -0.37652 -0.36753 -0.36385 -0.34467 -0.34317 -0.33041 -0.32574 -0.31302 -0.30345 -0.28618 -0.28191 -0.27583 -0.25648 -0.23936 -0.23062 -0.21746 -0.19440 -0.08393 -0.05435 -0.01653 -0.01399 0.04271 0.05161 0.07873 0.09034 0.10131 0.10467 0.11681 0.12155 0.12611 0.13040 0.13840 0.14648 0.15612 0.16133 0.17575 0.18441 0.19189 0.19509 0.20584 0.21346 0.21620 0.22439 0.23506 0.23643 0.24100 0.25971 0.26496 0.27292 0.28524 0.28988 0.29273 0.30282 0.31403 0.31909 0.32250 0.33378 0.34101 0.35625 0.36049 0.37201 0.37954 0.38608 0.39847 0.41370 0.41778 0.42528 0.43506 0.44540 0.45008 0.45452 0.46429 0.49330 0.51193 0.52793 0.53307 0.53928 0.54730 0.55905 0.56961 0.57804 0.60655 0.61052 0.62080 0.63401 0.65200 0.67888 0.70184 0.72780 0.76317 0.77195 0.78728 0.79563 0.82655 0.84961 0.87459 0.88292 0.91095 0.95339 0.95997 0.97431 0.98740 1.01814 1.04337 1.05256 1.06720 1.09598 1.11283 1.11681 1.12811 1.14341 1.14560 1.16497 1.23102 1.26106 1.29094 1.31315 1.34911 1.40454 1.42491 1.44189 1.70789 5.09143 5.11934 5.25836 7.50654 22.33465 22.43771 22.51299 22.54891 22.58261 22.59892 22.65207 22.66479 22.68430 22.69031 22.78652 31.42635 31.51273 41.55925 191.78311 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 S O N N C C C C C C C C C C C H H H H H H H H H H H H 0.305378 -0.271869 0.047688 -0.359933 -0.385453 -0.557624 -0.380271 0.587684 -0.377954 -0.491101 -0.403618 0.116706 -0.449035 0.135752 -0.250796 0.201728 0.282023 0.206886 0.207069 0.184251 0.204891 0.211835 0.206121 0.215368 0.220337 0.340835 0.253103 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 S O N N C C C C C C C C C C C 0.305378 -0.271869 0.047688 -0.019098 0.028502 -0.073874 0.008872 0.587684 0.040002 -0.055396 -0.403618 0.116706 -0.449035 0.135752 0.002307 0.00000 1.16843460e-01 -7.67272582e-02 8.66683871e-02 2.08897286e+02 -7.41911983e+00 1.61837634e+02 -9.30271021e+00 -2.77234211e+00 8.22448730e+01 -7.1688 -5.6690 -0.0019 -0.0014 -0.0010 8.4102 55.1375 77.5034 120.6727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.1156 77.4820 120.6671 164.9685 189.3232 202.3081 234.8401 269.6698 325.0198 338.4918 361.2447 366.9710 418.9022 455.2735 474.0746 513.2351 519.8141 538.7426 581.8956 613.2458 634.1458 694.2531 742.9945 751.7746 779.2797 785.1524 819.4425 872.6829 875.8340 893.8554 916.6195 932.0544 960.4599 972.9791 1048.8882 1071.0775 1099.5792 1111.2033 1132.4694 1138.1424 1174.6393 1216.1379 1224.2551 1261.3749 1266.1329 1275.6674 1322.3484 1331.4166 1347.2843 1351.9813 1357.6202 1361.2300 1390.7307 1424.6312 1451.9367 1457.8106 1460.1686 1464.6286 1466.3921 1476.2402 1540.4625 1557.7462 1636.3854 2955.8400 2957.1025 2960.5710 2975.1372 2976.4291 3017.0890 3032.2096 3036.7340 3041.0713 3065.3690 3164.0687 3511.2620 3.9809 4.1002 4.3324 3.8322 5.2235 3.6826 3.4837 3.4429 2.2969 5.1741 3.0634 4.1210 5.7807 3.2220 2.9164 3.9651 4.6446 5.8235 5.4074 4.5137 4.6591 3.4908 1.6299 2.8065 4.4471 3.6780 1.4457 1.4038 2.1443 2.7722 4.1791 4.9469 2.1722 2.1753 2.5186 2.0959 2.4765 2.1244 2.2517 1.8427 2.7007 1.2140 1.3213 2.8214 1.2436 1.2315 1.4260 1.4916 1.5513 1.7000 1.4683 1.4314 1.9852 4.9197 2.1452 1.2666 1.3704 1.1234 1.0963 1.1038 4.6626 6.6683 6.7170 1.0619 1.0661 1.0682 1.0638 1.0603 1.0960 1.1019 1.0948 1.1021 1.0930 1.0938 1.0781 0.0071 0.0145 0.0372 0.0614 0.1103 0.0888 0.1132 0.1475 0.1430 0.3493 0.2355 0.3270 0.5977 0.3935 0.3862 0.6154 0.7394 0.9959 1.0788 1.0001 1.1039 0.9913 0.5301 0.9345 1.5912 1.3359 0.5720 0.6299 0.9691 1.3050 2.0688 2.5320 1.1806 1.2133 1.6326 1.4167 1.7642 1.5455 1.7014 1.4064 2.1955 1.0578 1.1668 2.6449 1.1746 1.1808 1.4691 1.5578 1.6590 1.8308 1.5945 1.5627 2.2622 5.8829 2.6645 1.5860 1.7215 1.4198 1.3889 1.4173 6.5190 9.5337 10.5973 5.4664 5.4929 5.5162 5.5476 5.5346 5.8779 5.9691 5.9481 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