Gaussian 09 GINC-KIMIK2064 CBGUSER 000269915 EM64L-G09RevD.01 17-Mar-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 261.64389999999986 0 1 AuxInfo=1/0/N:17,11,12,14,15,16,9,8,13,10,1,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:29ClSO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s5;s3s5s6;s8;s8;s2;s11s13;s12s13;s1s9;s2;s9;s9;s6;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26631.inp" -scrdir="/scratch/" chk=000269915.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269915 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 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 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 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 2 2 3 4 5 5 5 6 6 6 8 8 9 9 9 11 11 12 12 13 13 14 15 16 16 17 17 17 16 13 17 10 7 7 9 10 8 10 20 11 12 16 18 19 14 21 15 22 14 15 23 24 25 26 27 28 29 1.7872 1.7594 1.8094 1.214 1.1889 1.3563 1.5003 1.4693 1.4366 1.3982 1.0282 1.4116 1.4041 1.5273 1.1168 1.1166 1.3948 1.0879 1.3968 1.0953 1.398 1.396 1.0927 1.0925 1.1061 1.1105 1.0947 1.0951 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 9 8 8 10 4 6 6 11 5 5 5 16 16 18 3 3 5 8 8 14 8 8 15 2 2 14 11 11 13 12 12 13 1 1 1 9 9 25 2 2 2 27 27 28 2 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 9 10 10 10 20 20 5 11 12 12 16 18 19 18 19 19 5 6 6 14 21 21 15 22 22 14 15 15 13 23 23 13 24 24 9 25 26 25 26 26 27 28 29 28 29 29 102.712 123.4748 120.6996 115.8099 124.4188 115.9857 119.5887 118.7356 116.3935 122.8044 120.8017 110.3845 108.6594 109.1786 111.0351 110.377 107.1218 118.1739 125.8555 115.9702 119.2893 121.0652 119.6455 119.2181 120.9619 119.8193 118.583 120.357 120.9772 119.7584 119.7101 120.5314 119.9538 119.4162 120.6294 107.7467 107.9993 108.0442 112.6141 111.5485 108.7256 111.9734 111.8385 107.5107 108.7465 108.3261 108.3182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 13 9 10 7 7 7 10 10 10 7 7 9 9 10 10 20 20 8 8 20 20 6 6 12 12 6 6 11 11 5 5 5 18 18 18 19 19 19 8 8 21 21 8 8 22 22 2 2 15 15 2 2 14 14 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 7 7 9 9 9 9 9 9 10 10 10 10 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 14 15 27 28 29 4 4 16 18 19 16 18 19 3 6 3 6 11 12 11 12 3 5 3 5 14 21 14 21 15 22 15 22 1 25 26 1 25 26 1 25 26 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 109.1235 -74.1533 62.1662 -60.1809 -178.9633 -0.1339 -178.6289 -100.0801 21.9015 138.4178 78.4825 -159.536 -43.0197 172.4283 -7.7938 -6.1773 173.6006 -177.2882 2.9664 1.7616 -177.9837 -0.4839 179.7576 -179.5018 0.7398 -179.945 0.118 -0.1942 179.8688 179.5844 -0.113 -0.15 -179.8474 175.2243 56.2264 -66.3483 54.6546 -64.3433 173.0821 -63.9866 177.0154 54.4408 0.2783 -179.8195 -179.7838 0.1183 0.4085 -179.3071 -179.8907 0.3938 176.6816 -3.2198 -0.0205 -179.9219 -176.9722 2.7398 -0.3284 179.3836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 174 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7418 LenP2D= 23546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.07D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00198 0.00412 0.00768 0.00829 0.01003 0.01190 0.01446 0.01716 0.01806 0.01896 0.01995 0.02054 0.02076 0.02117 0.02144 0.02243 0.02520 0.03442 0.04359 0.05044 0.05298 0.05937 0.06054 0.09131 0.09746 0.10422 0.12264 0.14458 0.15751 0.15823 0.15983 0.16010 0.16045 0.16090 0.16169 0.16272 0.16722 0.21133 0.22007 0.22147 0.22550 0.22709 0.23162 0.23658 0.24523 0.24721 0.25260 0.25483 0.26534 0.29625 0.29900 0.31412 0.31921 0.32135 0.32570 0.32953 0.33061 0.33913 0.33981 0.34154 0.34424 0.34497 0.34809 0.35161 0.36999 0.37132 0.41335 0.41654 0.42889 0.43357 0.44537 0.45467 0.45863 0.46909 0.53171 0.55220 0.64148 0.68119 0.97396 1.73603 RFO step: Lambda=-2.32330027D-07. 1 2 3 0.00203868 0.00000251 0.00000000 0.00000187 0.00000005 0.00000005 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 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 3.55850 3.46049 3.54505 2.38320 2.41067 2.64883 2.79728 2.76373 2.69137 2.59614 1.94371 2.68571 2.67869 2.90635 2.08458 2.07989 2.65429 2.07297 2.66647 2.06307 2.68349 2.67262 2.06994 2.06730 2.07745 2.07649 2.08083 2.08071 2.08008 1.78921 2.14760 2.04417 2.09141 2.22628 2.05469 2.00219 2.01153 2.04377 2.15585 2.08356 1.93624 1.87240 1.88347 1.92471 1.91877 1.92743 2.07697 2.23684 1.96938 2.10324 2.09701 2.08293 2.09016 2.09155 2.10147 2.03375 2.17285 2.07658 2.10052 2.08561 2.09706 2.11230 2.06188 2.10900 1.88868 1.84974 1.85134 1.96404 1.95224 1.95008 1.93323 1.93278 1.83712 1.93662 1.91030 1.91111 3.13820 -0.00449 1.07839 -1.07796 3.14144 0.02844 -3.11609 -1.64403 0.45922 2.53618 1.50058 -2.67935 -0.60239 3.10191 -0.03770 -0.04253 3.10105 3.13459 -0.00802 -0.01554 3.12504 -0.00541 3.13397 -3.13868 0.00069 3.14040 -0.00173 -0.00022 3.14083 -3.14000 0.00290 0.00056 -3.13973 3.12479 1.08687 -1.12528 1.05284 -0.98508 3.08595 -1.07648 -3.11441 0.95663 -0.00010 3.14137 -3.14116 0.00031 -0.00058 -3.14158 3.13970 -0.00129 3.14063 -0.00083 0.00008 -3.14138 -3.14021 0.00078 0.00026 3.14124 -0.00002 0.00003 -0.00007 0.00018 0.00019 0.00018 -0.00007 0.00008 -0.00007 -0.00004 0.00001 0.00006 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00009 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00005 0.00002 -0.00009 -0.00004 0.00002 0.00002 0.00000 0.00005 -0.00005 -0.00012 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00005 -0.00001 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00006 0.00000 -0.00006 0.00002 0.00000 -0.00003 0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00017 -0.00017 0.00006 0.00006 -0.00008 0.00015 0.00003 -0.00005 -0.00003 -0.00003 0.00001 0.00003 -0.00006 -0.00005 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00009 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00027 0.00006 -0.00005 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00009 0.00005 0.00008 0.00004 -0.00009 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00004 0.00003 -0.00002 -0.00001 -0.00004 0.00007 -0.00003 0.00000 -0.00009 0.00008 0.00000 0.00007 -0.00007 -0.00005 -0.00005 -0.00003 0.00002 0.00000 0.00010 -0.00003 -0.00021 0.00010 0.00007 0.00013 -0.00006 0.00010 0.00004 0.00141 0.00148 0.00160 -0.00001 -0.00027 -0.00084 -0.00080 -0.00092 -0.00057 -0.00053 -0.00066 0.00006 0.00013 -0.00019 -0.00012 -0.00003 0.00005 -0.00002 0.00006 0.00007 -0.00001 0.00006 -0.00002 0.00010 0.00017 0.00003 0.00010 -0.00016 0.00009 -0.00008 0.00017 -0.00030 -0.00022 -0.00037 -0.00025 -0.00017 -0.00032 -0.00021 -0.00013 -0.00028 0.00003 0.00003 -0.00004 -0.00004 0.00007 0.00000 -0.00018 -0.00024 -0.00010 -0.00009 -0.00004 -0.00004 0.00005 0.00012 -0.00001 0.00006 0.00002 -0.00005 -0.00016 0.00011 -0.00001 0.00032 -0.00011 0.00007 -0.00005 0.00000 0.00001 0.00007 0.00000 -0.00003 0.00002 -0.00005 -0.00004 0.00000 0.00002 -0.00002 0.00007 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00001 0.00006 0.00002 -0.00013 -0.00010 0.00008 0.00001 0.00005 0.00008 -0.00013 0.00003 0.00001 0.00008 -0.00008 0.00000 0.00001 -0.00013 0.00001 0.00007 0.00004 -0.00010 -0.00004 0.00014 0.00003 -0.00006 0.00003 0.00001 0.00009 -0.00010 0.00020 -0.00003 -0.00016 0.00009 0.00005 -0.00014 0.00011 -0.00012 0.00001 0.00009 0.00004 -0.00007 -0.00003 0.00006 -0.00009 0.00010 0.00004 0.00006 -0.00012 0.00007 -0.00015 -0.00027 -0.00008 -0.00054 -0.00049 -0.00038 -0.00067 -0.00002 -0.00132 -0.00130 -0.00132 -0.00199 -0.00197 -0.00199 -0.00109 -0.00094 -0.00046 -0.00031 -0.00023 -0.00007 -0.00005 0.00010 -0.00034 -0.00051 -0.00052 -0.00068 0.00000 -0.00005 -0.00015 -0.00020 0.00002 -0.00009 0.00017 0.00006 -0.00015 -0.00024 -0.00014 -0.00017 -0.00025 -0.00016 -0.00027 -0.00036 -0.00026 -0.00004 -0.00015 0.00000 -0.00011 0.00000 0.00009 0.00011 0.00020 0.00040 0.00051 0.00021 0.00032 -0.00039 -0.00049 -0.00019 -0.00029 0.00019 -0.00022 -0.00010 0.00017 -0.00009 0.00047 -0.00008 0.00002 -0.00008 -0.00003 0.00002 0.00010 -0.00006 -0.00008 0.00003 -0.00003 -0.00008 0.00001 0.00004 -0.00001 0.00016 0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00010 0.00001 -0.00040 -0.00004 0.00003 0.00001 0.00006 0.00010 -0.00016 0.00005 0.00002 0.00008 -0.00010 0.00000 -0.00008 -0.00008 0.00009 0.00011 -0.00005 -0.00014 -0.00003 0.00016 0.00004 -0.00004 -0.00001 0.00004 0.00007 -0.00011 0.00016 0.00004 -0.00020 0.00009 -0.00004 -0.00006 0.00011 -0.00005 -0.00006 0.00004 -0.00001 -0.00010 -0.00001 0.00006 0.00001 0.00007 -0.00016 0.00016 -0.00004 0.00020 -0.00021 -0.00018 -0.00004 0.00087 0.00099 0.00123 -0.00068 -0.00029 -0.00216 -0.00210 -0.00224 -0.00256 -0.00250 -0.00265 -0.00103 -0.00081 -0.00065 -0.00042 -0.00025 -0.00002 -0.00007 0.00016 -0.00027 -0.00052 -0.00045 -0.00070 0.00010 0.00012 -0.00012 -0.00010 -0.00014 0.00000 0.00009 0.00023 -0.00045 -0.00046 -0.00052 -0.00041 -0.00042 -0.00048 -0.00048 -0.00049 -0.00054 -0.00001 -0.00013 -0.00004 -0.00015 0.00007 0.00010 -0.00007 -0.00004 0.00030 0.00041 0.00017 0.00029 -0.00033 -0.00037 -0.00020 -0.00023 3.55869 3.46027 3.54495 2.38337 2.41058 2.64931 2.79720 2.76374 2.69128 2.59611 1.94373 2.68581 2.67863 2.90626 2.08461 2.07987 2.65421 2.07299 2.66651 2.06306 2.68365 2.67263 2.06996 2.06733 2.07746 2.07646 2.08083 2.08081 2.08009 1.78881 2.14756 2.04420 2.09142 2.22633 2.05480 2.00203 2.01158 2.04378 2.15593 2.08347 1.93624 1.87232 1.88339 1.92480 1.91888 1.92738 2.07683 2.23681 1.96954 2.10329 2.09697 2.08292 2.09020 2.09162 2.10136 2.03390 2.17289 2.07639 2.10061 2.08557 2.09700 2.11241 2.06183 2.10894 1.88871 1.84974 1.85124 1.96403 1.95229 1.95009 1.93330 1.93261 1.83728 1.93658 1.91049 1.91090 3.13803 -0.00454 1.07926 -1.07697 -3.14052 0.02776 -3.11638 -1.64619 0.45712 2.53394 1.49801 -2.68186 -0.60504 3.10088 -0.03850 -0.04318 3.10063 3.13434 -0.00804 -0.01561 3.12520 -0.00568 3.13345 -3.13914 0.00000 3.14050 -0.00161 -0.00034 3.14074 -3.14014 0.00290 0.00065 -3.13950 3.12434 1.08641 -1.12580 1.05243 -0.98550 3.08548 -1.07697 -3.11489 0.95608 -0.00011 3.14124 -3.14119 0.00016 -0.00051 -3.14148 3.13963 -0.00133 3.14093 -0.00042 0.00026 -3.14109 -3.14054 0.00041 0.00006 3.14100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000039 0.007504 0.002039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.374466e-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 2 2 3 4 5 5 5 6 6 6 8 8 9 9 9 11 11 12 12 13 13 14 15 16 16 17 17 17 16 13 17 10 7 7 9 10 8 10 20 11 12 16 18 19 14 21 15 22 14 15 23 24 25 26 27 28 29 1.8831 1.8312 1.876 1.2611 1.2757 1.4017 1.4803 1.4625 1.4242 1.3738 1.0286 1.4212 1.4175 1.538 1.1031 1.1006 1.4046 1.097 1.411 1.0917 1.42 1.4143 1.0954 1.094 1.0993 1.0988 1.1011 1.1011 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 13 7 7 9 8 8 10 4 6 6 11 5 5 5 16 16 18 3 3 5 8 8 14 8 8 15 2 2 14 11 11 13 12 12 13 1 1 1 9 9 25 2 2 2 27 27 28 2 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 9 10 10 10 20 20 5 11 12 12 16 18 19 18 19 19 5 6 6 14 21 21 15 22 22 14 15 15 13 23 23 13 24 24 9 25 26 25 26 26 27 28 29 28 29 29 102.5144 123.0484 117.1223 119.829 127.5563 117.7251 114.717 115.2522 117.0992 123.5213 119.3795 110.9383 107.2807 107.9151 110.2779 109.9376 110.4334 119.0018 128.1612 112.8369 120.507 120.1498 119.3432 119.7573 119.8371 120.4055 116.5251 124.4954 118.9795 120.3509 119.4966 120.1525 121.0258 118.1372 120.837 108.2132 105.9825 106.0739 112.5313 111.855 111.7311 110.7657 110.7399 105.2592 110.9603 109.452 109.4987 -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 = 0.0|-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 = -0.0001|-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 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 17 17 13 13 13 9 10 7 7 7 10 10 10 7 7 9 9 10 10 20 20 8 8 20 20 6 6 12 12 6 6 11 11 5 5 5 18 18 18 19 19 19 8 8 21 21 8 8 22 22 2 2 15 15 2 2 14 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 7 7 9 9 9 9 9 9 10 10 10 10 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 14 15 27 28 29 4 4 16 18 19 16 18 19 3 6 3 6 11 12 11 12 3 5 3 5 14 21 14 21 15 22 15 22 1 25 26 1 25 26 1 25 26 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 179.8058 -0.2575 61.7875 -61.7626 -180.0087 1.6296 -178.539 -94.1963 26.3114 145.3124 85.9767 -153.5156 -34.5145 177.7261 -2.1599 -2.4369 177.6772 179.5988 -0.4595 -0.8904 179.0514 -0.31 179.5631 -179.8334 0.0397 179.9315 -0.0992 -0.0128 179.9565 -179.9087 0.1661 0.0318 -179.8935 179.0374 62.273 -64.4738 60.3232 -56.4412 176.812 -61.678 -178.4424 54.8108 -0.0056 179.9871 -179.9751 0.0176 -0.0331 -179.999 179.8917 -0.0741 179.9451 -0.0475 0.0047 -179.9879 -179.9205 0.0444 0.0147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.64389999999986 AuxInfo=1/0/N:17,11,12,14,15,16,9,8,13,10,1,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:29ClSO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s5;s3s5s6;s8;s8;s2;s11s13;s12s13;s1s9;s2;s9;s9;s6;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.284510 0.000000 4.500891 6.850527 0.000000 4.805194 9.908788 4.492539 0.000000 4.047024 8.298926 2.305787 2.191755 0.000000 6.148553 5.971580 2.327424 3.968576 2.431596 0.000000 4.913375 8.726027 3.529755 1.188943 1.356330 2.780324 0.000000 7.225936 4.537365 2.928168 5.397462 3.797715 1.436584 4.209366 0.000000 2.681567 9.378781 2.713278 2.763364 1.500296 3.775861 2.517002 5.019125 0.000000 4.802888 6.906648 1.213959 3.533862 1.469251 1.398156 2.456240 2.507838 2.515758 0.000000 8.492889 4.023087 4.318394 6.061577 4.837515 2.420610 4.917401 1.411611 6.193386 3.740349 0.000000 7.273866 4.041704 2.810162 6.351378 4.447930 2.494199 5.178433 1.404130 5.377360 2.988324 2.448295 0.000000 9.649691 1.759412 5.206706 8.158129 6.547330 4.214378 6.973252 2.779329 7.662169 5.170796 2.415662 2.418111 0.000000 9.621611 2.720904 5.282685 7.451884 6.136673 3.705905 6.300458 2.421697 7.425655 4.922284 1.394810 2.813012 1.397962 0.000000 8.574487 2.743536 4.151161 7.688981 5.837410 3.753980 6.505800 2.416096 6.765701 4.382598 2.808824 1.396834 1.396010 2.431476 0.000000 1.787236 9.762614 3.094950 3.587777 2.485904 4.469824 3.409846 5.580909 1.527277 3.190970 6.794299 5.777285 8.084179 7.954313 7.113745 0.000000 11.513452 1.809373 7.318056 10.538153 8.886922 6.673664 9.365073 5.288497 9.899579 7.487227 4.918267 4.663446 2.787541 3.745720 3.406245 10.011409 0.000000 2.836622 10.302824 3.779095 2.409469 2.137844 4.534452 2.639693 5.866367 1.116833 3.424642 6.937605 6.352721 8.571588 8.228089 7.745425 2.191892 10.897115 0.000000 2.913057 9.194052 2.504992 3.683308 2.144365 3.980173 3.319110 5.050829 1.116583 2.665716 6.313961 5.189577 7.535846 7.450952 6.532226 2.183326 9.794746 1.796758 0.000000 6.549290 6.447008 3.221025 3.527259 2.584746 1.028170 2.393765 2.101247 4.067607 2.105138 2.537713 3.382024 4.724428 3.929274 4.517025 4.852718 7.206885 4.624268 4.444773 0.000000 8.715670 4.871957 4.847409 5.691993 4.855902 2.635612 4.632757 2.182000 6.310154 4.033032 1.087922 3.437697 3.400276 2.151796 3.896724 6.985002 5.768057 6.919319 6.565643 2.303365 0.000000 6.466085 4.904634 2.100600 6.228556 4.142852 2.759020 5.114195 2.180338 4.800693 2.700434 3.445116 1.095346 3.409826 3.908340 2.161615 5.106655 5.384053 5.836581 4.486846 3.769371 4.350626 0.000000 10.596375 2.860101 6.321486 8.108507 6.992999 4.575973 7.000471 3.413821 8.344391 5.870305 2.156436 3.905705 2.168021 1.092699 3.421818 8.898279 3.907557 9.090340 8.421323 4.613840 2.474490 5.001026 0.000000 8.852643 2.900569 4.577659 8.491298 6.519292 4.643514 7.325182 3.405568 7.275655 5.050565 3.901282 2.154926 2.167128 3.422574 1.092493 7.525839 3.315812 8.299083 6.929705 5.486452 4.989168 2.478100 4.325637 0.000000 2.374720 10.078409 3.756158 3.302215 2.747774 4.679443 3.281553 5.845041 2.203428 3.598142 6.926224 6.209809 8.384446 8.127464 7.533548 1.106071 10.243757 2.597352 3.123250 4.892177 6.994608 5.675191 9.001917 8.030625 0.000000 2.378441 9.049812 2.554384 4.357536 2.814183 4.250244 3.913401 5.137501 2.193554 2.979326 6.416995 5.117085 7.433093 7.455968 6.382317 1.110506 9.183902 3.122214 2.511119 4.824726 6.759524 4.365847 8.444003 6.698608 1.801464 0.000000 10.927379 2.440195 6.867375 10.403184 8.621582 6.568399 9.235580 5.234972 9.505583 7.197608 5.157383 4.380745 3.023446 4.170262 3.167953 9.513237 1.094722 10.548421 9.352267 7.225237 6.101909 4.911681 4.574496 2.808608 9.798434 8.615433 0.000000 11.435764 2.438702 7.353920 10.244204 8.733086 6.520848 9.097705 5.209006 9.816478 7.404040 4.712897 4.805868 3.004026 3.620473 3.741178 9.865367 1.095109 10.791752 9.835780 6.955836 5.440982 5.588549 3.669777 3.886476 9.980502 9.071373 1.779958 0.000000 12.568299 2.382410 8.377994 11.623840 9.975832 7.748487 10.449687 6.349931 10.980162 8.569872 5.915864 5.709085 3.744724 4.666552 4.402566 11.088789 1.098281 11.980124 10.848179 8.264696 6.725859 6.405264 4.669434 4.194703 11.329525 10.244183 1.777839 1.778064 0.000000 0.9326753 0.1217235 0.1103425 -14.09826 -14.06880 -10.07166 -9.97430 -9.96714 -9.96423 -9.93476 -9.92552 -9.92216 -9.91978 -9.91538 -9.91496 -9.18036 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0.57917 0.58559 0.59413 0.60721 0.61361 0.62373 0.63092 0.64010 0.64801 0.66994 0.67427 0.70238 0.71126 0.72832 0.73760 0.76158 0.77138 0.79110 0.81328 0.81683 0.85803 0.87435 0.89803 0.90047 0.91674 0.92462 0.93599 0.94784 0.95522 0.97981 1.02047 1.04296 1.05712 1.05980 1.06074 1.07340 1.08024 1.08458 1.13189 1.16068 1.18690 1.19677 1.25990 1.30349 1.34563 1.41725 1.44147 1.48413 1.67846 1.69501 5.14611 5.18292 5.22114 5.89548 5.89673 5.90888 7.46164 8.68452 22.28063 22.36950 22.46677 22.52454 22.55416 22.56063 22.58378 22.62785 22.69607 22.78255 31.29252 31.44383 31.49148 41.49014 41.52337 191.72085 217.56844 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 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22406 0.97377 1.01202 1.08320 0.92128 1.78953 1.79746 1.80153 0.22829 0.22779 0.22748 0.75662 0.85577 0.90725 0.66938 0.84582 0.93436 0.74099 1.22743 0.97666 1.00866 1.06832 0.85263 1.79303 1.80624 1.79895 0.21182 0.20946 0.21093 0.63138 0.80365 0.70676 0.36916 0.74402 0.60182 1.13242 0.85924 0.97035 0.84104 1.30798 1.05992 1.05325 0.42143 0.20644 0.37492 1.13256 0.85897 0.98485 0.89688 1.05872 1.27850 1.02567 0.20331 0.39991 0.34962 1.15943 0.83067 0.84686 0.72308 0.96702 0.94378 1.11001 0.17388 0.06090 0.38424 1.15911 0.83116 0.81883 0.75943 0.95504 1.00193 1.16445 0.14157 0.19238 0.46304 1.16015 0.82988 0.94105 0.79741 1.07936 0.90750 0.81288 0.08671 0.14418 0.20978 1.17439 0.81407 0.76684 0.30377 0.80399 0.94775 0.82325 -0.09759 -0.20080 0.17302 1.17432 0.81425 0.73328 0.63248 0.85201 0.86523 0.91463 0.12833 0.10200 0.13287 1.17442 0.81436 0.79449 0.12199 0.84490 0.86976 0.80079 0.05998 0.06028 0.14174 1.17432 0.81408 0.74917 0.53800 0.92396 0.91831 0.80027 0.11161 0.16353 0.25019 1.17432 0.81405 0.75140 0.54308 0.94848 0.91535 0.77839 0.05228 0.11433 0.22938 1.17432 0.81402 0.74314 0.60914 0.87641 0.93031 0.82243 -0.01729 0.06556 0.24387 1.17440 0.81401 0.75680 0.51389 0.93167 0.92273 0.76341 0.03524 0.09061 0.21183 1.17439 0.81398 0.75522 0.52464 0.92257 0.93412 0.76257 -0.07303 0.17522 0.21735 1.17434 0.81418 0.73218 0.76032 0.83018 0.88663 0.92148 0.14754 0.18074 0.16258 1.17420 0.81437 0.72366 0.80869 0.94879 0.91461 0.86922 0.24199 0.21509 0.16907 0.49889 0.23065 0.50016 0.22962 0.48206 0.17803 0.51815 0.24302 0.50420 0.19136 0.51407 0.22403 0.51494 0.22999 0.50787 0.21952 0.50372 0.18960 0.51101 0.22632 0.50985 0.22337 0.50735 0.23053 1.8533 0.4654 1.4250 2.3837 -130.7754 -115.6411 -113.1541 -3.3343 10.5100 -2.1479 -10.9185 4.2158 6.7028 -3.3343 10.5100 -2.1479 80.2655 71.0371 -2.0051 61.1859 0.6867 37.6522 -17.7073 22.1844 -2.3341 1.7614 -10800.8538 -1324.9166 -278.6054 -424.2547 404.0448 -131.1959 5.9223 27.3015 5.3608 -2045.1059 -1722.0730 -269.3792 -58.2350 41.0419 -50.2985 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 0 261.64389999999986 AuxInfo=1/0/N:17,11,12,14,15,16,9,8,13,10,1,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:29ClSO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s5;s3s5s6;s8;s8;s2;s11s13;s12s13;s1s9;s2;s9;s9;s6;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.801600 0.000000 4.773673 7.140006 0.000000 4.815226 9.890727 4.607526 0.000000 4.136170 8.405788 2.349010 2.262240 0.000000 6.247975 6.092531 2.370413 3.910581 2.363444 0.000000 5.021203 8.636239 3.589313 1.275669 1.401703 2.635208 0.000000 7.428298 4.672303 3.024286 5.304191 3.745466 1.424210 4.030421 0.000000 2.778800 9.617856 2.816533 2.754747 1.480258 3.736977 2.533574 5.036428 0.000000 4.977220 7.075065 1.261135 3.585270 1.462501 1.373817 2.443937 2.510180 2.546321 0.000000 8.637348 4.100461 4.420387 5.878356 4.756469 2.427413 4.665753 1.421218 6.162055 3.742329 0.000000 7.657180 4.182530 2.957537 6.365538 4.482987 2.503489 5.100590 1.417501 5.529090 3.045840 2.450681 0.000000 10.034436 1.831210 5.392854 8.095960 6.574635 4.266151 6.833027 2.843601 7.798266 5.252899 2.450529 2.459353 0.000000 9.853536 2.773531 5.421717 7.282725 6.087029 3.726357 6.067344 2.453462 7.448957 4.952630 1.404590 2.829773 1.420043 0.000000 9.013201 2.878721 4.317903 7.682725 5.878633 3.775509 6.408678 2.446585 6.939137 4.452420 2.815106 1.411035 1.414291 2.441889 0.000000 1.883077 10.150087 3.376528 3.473625 2.486696 4.492213 3.390979 5.700148 1.537972 3.319664 6.845712 6.077082 8.362181 8.084674 7.450250 0.000000 11.941377 1.875959 7.300993 10.758602 8.988683 6.851088 9.483306 5.462913 10.012012 7.555856 5.336080 4.510120 2.891591 4.227268 3.110758 10.452541 0.000000 2.954963 10.424606 3.826155 2.366507 2.092399 4.421708 2.624544 5.789207 1.103114 3.397024 6.792861 6.418470 8.597745 8.130679 7.824909 2.181326 10.915671 0.000000 2.961970 9.497573 2.490437 3.714540 2.098779 3.953629 3.342730 5.094069 1.100632 2.645824 6.334536 5.351082 7.714779 7.530932 6.730406 2.175129 9.725769 1.809972 0.000000 6.472937 6.577935 3.222068 3.319188 2.407292 1.028565 2.091369 2.109346 3.885835 2.031507 2.574747 3.404292 4.799122 3.976498 4.555767 4.684235 7.543791 4.360736 4.316506 0.000000 8.744923 4.936895 4.925303 5.422969 4.728042 2.640336 4.315020 2.188444 6.197745 4.012438 1.096969 3.447447 3.439991 2.164790 3.912045 6.922153 6.327961 6.684444 6.520815 2.336810 0.000000 6.933238 5.055811 2.249114 6.321417 4.222482 2.757684 5.111024 2.177403 5.022994 2.769319 3.441029 1.091730 3.447820 3.921501 2.177661 5.499006 5.058026 5.987896 4.698083 3.772906 4.351925 0.000000 10.778528 2.872474 6.453624 7.877903 6.916158 4.591920 6.722607 3.442002 8.327127 5.888808 2.165124 3.925106 2.186085 1.095364 3.438451 8.976447 4.614288 8.940943 8.473909 4.656435 2.481478 5.016829 0.000000 9.362259 3.065586 4.728581 8.517309 6.574851 4.653389 7.254615 3.426167 7.487745 5.115555 3.908859 2.154923 2.187045 3.442543 1.093970 7.924353 2.602908 8.427542 7.159620 5.513511 5.005826 2.479584 4.356786 0.000000 2.427865 10.476774 4.119009 3.122146 2.797738 4.749916 3.269285 6.003331 2.206731 3.796833 6.998516 6.553814 8.691067 8.276135 7.907899 1.099340 10.919786 2.534352 3.106795 4.743471 6.936585 6.113599 9.087215 8.469797 0.000000 2.428831 9.562054 2.917600 4.242107 2.804797 4.324377 3.876519 5.343158 2.197952 3.145379 6.563690 5.517093 7.825774 7.696687 6.831625 1.098829 9.735207 3.105463 2.507524 4.711475 6.789366 4.858728 8.638069 7.212503 1.819476 0.000000 11.659436 2.489270 6.980732 10.618715 8.766745 6.724792 9.347712 5.390379 9.715421 7.324602 5.428110 4.335778 3.099691 4.457074 3.025567 10.255180 1.101130 10.601048 9.325503 7.475571 6.452393 4.761658 4.965400 2.373764 10.812914 9.566908 0.000000 11.473784 2.488874 6.988597 10.598439 8.765547 6.724357 9.332695 5.390327 9.725901 7.327150 5.426290 4.337872 3.099053 4.454691 3.028056 10.013871 1.101064 10.687015 9.459653 7.470586 6.449931 4.765791 4.961836 2.380051 10.469437 9.219933 1.814454 0.000000 13.030863 2.412003 8.400456 11.816452 10.078302 7.915006 10.542001 6.513648 11.112009 8.650223 6.278461 5.604545 3.832303 5.071835 4.200056 11.544933 1.100732 12.011882 10.822839 8.573917 7.220243 6.155964 5.283813 3.691882 12.001520 10.816359 1.797599 1.798064 0.000000 0.9892257 0.1156867 0.1049395 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= 191 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7353 LenP2D= 23265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.69D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1559.60254590674 -1559.28987422290 0.312671683840 -1559.81684574393 -0.526971521031 -1559.85959466935 -0.042748925425 -1559.93835639644 -0.078761727091 -1559.95640755147 -0.018051155029 -1559.96141651259 -0.005008961116 -1559.96176611773 -0.000349605139 -1559.96180434942 -0.000038231692 -1559.96184610743 -0.000041758009 -1559.96184517892 0.000000928506 -1559.96184653250 -0.000001353573 -1559.96184651924 0.000000013257 -1559.96184663767 -0.000000118435 -1559.96184664637 -0.000000008693 -1559.96184664694 -0.000000000569 -1559.96184664700 -0.000000000067 -1559.96184664697 0.000000000037 -1559.96184665 18 1.555374664967e+03 -6.343684067419e+03 1.895133728551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.29146979e-01 1.83097286e-01 5.60641962e-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 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029526640 -0.021198282 -0.006523429 0.036283123 0.009674221 -0.026793781 0.002710242 -0.062625638 -0.014440346 -0.118233503 0.040565278 0.008757158 -0.002660701 -0.039153011 -0.016840699 -0.005891528 -0.004647954 -0.001107196 0.127309800 -0.005433900 0.002327616 -0.019072811 0.010117764 0.002592091 0.000156343 0.005950534 -0.010566627 0.002226118 0.071322170 0.015922264 -0.003178061 0.000669295 -0.000517307 -0.006493259 -0.015269482 -0.003457998 -0.006363887 0.000057080 0.002561552 -0.000685863 0.010960100 0.002596419 -0.005060573 -0.005357665 -0.000530742 0.026292048 0.009032730 0.014581452 0.004607108 -0.014452748 0.020777672 0.007566806 -0.001361606 0.005432007 0.000550821 0.003987780 0.008940343 -0.007001112 -0.004435425 -0.000554799 -0.003123225 0.004988062 0.001310012 0.002033437 0.004207959 0.001058139 0.001977298 -0.000649534 -0.000067978 0.001599643 -0.000759944 -0.001036820 -0.000101241 0.000705768 -0.003950534 -0.004608394 0.004982990 -0.002805442 -0.002599504 -0.004547276 -0.000437915 -0.001195413 0.002979175 0.003789935 0.002482927 -0.000308440 -0.001015044 0.127309800 0.023984133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1559.99281292753 -1559.99282522520 -0.000012297670 -1559.99282514254 0.000000082666 -1559.99282528902 -0.000000146483 -1559.99282531317 -0.000000024151 -1559.99282532214 -0.000000008969 -1559.99282532341 -0.000000001272 -1559.99282532353 -0.000000000120 -1559.99282532354 -0.000000000006 -1559.99282532 9 1.554422384791e+03 -6.300628836320e+03 1.874181036422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.697696 -88.100079 -18.821025 -18.775544 -14.149894 -14.105662 -14.067707 -10.066537 -9.971321 -9.971131 -9.968465 -9.950397 -9.934018 -9.928019 -9.925169 -9.922796 -9.918840 -9.176300 -7.701156 -7.002264 -6.988424 -6.988049 -5.724645 -5.719256 -5.710224 -1.084302 -1.002467 -0.912328 -0.887628 -0.798499 -0.786294 -0.741748 -0.718965 -0.696491 -0.691848 -0.651449 -0.618113 -0.595977 -0.586808 -0.552478 -0.533980 -0.517645 -0.495247 -0.474310 -0.460384 -0.442881 -0.435823 -0.424788 -0.414685 -0.406221 -0.397849 -0.397387 -0.391904 -0.391374 -0.378450 -0.375023 -0.363100 -0.355820 -0.350895 -0.344637 -0.324853 -0.304750 -0.294417 -0.278819 -0.262148 -0.260817 -0.255738 -0.244287 -0.240580 -0.224487 -0.188006 -0.140608 -0.059619 -0.054536 -0.036646 -0.009020 -0.006634 0.018990 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57.409167 57.394896 57.405776 57.407922 57.381160 57.392834 57.396987 57.383379 80.083132 80.066136 80.072799 105.844232 105.844932 495.245980 561.714625 1.554422384791D+03 PT4802.500S 2018-03-17T17:27:27.000+01:00 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 Cl S O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.000570 0.238091 -0.227000 -0.188987 -0.199873 -0.486945 0.031113 0.491315 -0.349411 0.317288 -0.443429 -0.321045 -0.261890 -0.214584 -0.207022 -0.610184 -0.879703 0.270464 0.270213 0.339911 0.238824 0.304447 0.261898 0.255067 0.272617 0.306680 0.262672 0.266778 0.262125 0.00000 -14.10566 -14.06771 -10.06654 -9.97132 -9.97113 -9.96847 -9.95040 -9.93402 -9.92802 -9.92517 -9.92280 -9.91884 -9.17630 -7.70116 -7.00226 -6.98842 -6.98805 -5.72465 -5.71926 -5.71022 -1.08430 -1.00247 -0.91233 -0.88763 -0.79850 -0.78629 -0.74175 -0.71896 -0.69649 -0.69185 -0.65145 -0.61811 -0.59598 -0.58681 -0.55248 -0.53398 -0.51764 -0.49525 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179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69770 -88.10008 -18.82103 -18.77554 -14.14989 -14.10566 -14.06771 -10.06654 -9.97132 -9.97113 -9.96847 -9.95040 -9.93402 -9.92802 -9.92517 -9.92280 -9.91884 -9.17630 -7.70116 -7.00226 -6.98842 -6.98805 -5.72465 -5.71926 -5.71022 -1.08430 -1.00247 -0.91233 -0.88763 -0.79850 -0.78629 -0.74175 -0.71896 -0.69649 -0.69185 -0.65145 -0.61811 -0.59598 -0.58681 -0.55248 -0.53398 -0.51764 -0.49525 -0.47431 -0.46038 -0.44288 -0.43582 -0.42479 -0.41469 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0.74978 0.56592 0.92823 0.92925 0.76857 0.06470 0.13494 0.23450 1.17444 0.81401 0.74262 0.66659 0.83999 0.93319 0.79689 -0.01687 0.02336 0.26003 1.17437 0.81411 0.75300 0.52355 0.91686 0.92281 0.77679 0.02147 0.06543 0.22752 1.17435 0.81404 0.74885 0.55013 0.91115 0.93208 0.77849 -0.12388 0.10453 0.24458 1.17445 0.81415 0.73605 0.76362 0.79479 0.88707 0.90687 0.14792 0.20828 0.13745 1.17426 0.81437 0.72424 0.81795 0.94642 0.79605 0.95548 0.25472 0.13434 0.24563 0.50345 0.22457 0.50417 0.22001 0.47955 0.17193 0.51439 0.25260 0.50682 0.19471 0.51377 0.24139 0.51637 0.24288 0.50912 0.21249 0.50837 0.19625 0.50684 0.22607 0.50685 0.22600 0.50533 0.23013 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 Cl S O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.039820 0.212273 -0.256598 -0.231399 -0.191003 -0.469826 0.036445 0.485487 -0.332524 0.305204 -0.441272 -0.364274 -0.234247 -0.195927 -0.134333 -0.570651 -0.863473 0.271976 0.275818 0.348526 0.233006 0.298470 0.244840 0.240753 0.278383 0.295381 0.267091 0.267150 0.264542 0.00000 1.31272456e+00 -7.14410954e-02 1.26517649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3366 -0.1816 0.3216 3.3570 -123.7793 -115.5742 -115.1049 -9.9557 0.5677 -0.1870 -5.6265 2.5786 3.0479 -9.9557 0.5677 -0.1870 162.2680 50.1761 -53.3282 74.3331 -41.2176 -15.9935 -27.6151 13.0336 -11.4737 -7.8222 -11113.4759 -1324.1888 -253.7400 -790.8406 -121.2418 -230.6726 56.8953 -222.1601 45.2093 -2067.6558 -1855.5738 -259.7694 22.3534 -49.4372 -102.6736 0 -1559.9928253 9.627E-9 7.158E-5 -4.1831622,1.917148,2.2660142,-7.4018446,0.4220755,-0.1390563 C01 [X(C10H12Cl1N3O2S1)] 1.3127246 -0.0714411 0.1265176 @ 0.000018235 0.000005385 0.000009309 0.000069774 -0.000052088 0.000015178 -0.000002650 -0.000187003 0.000031181 -0.000189914 0.000024494 -0.000033288 -0.000132312 -0.000239933 -0.000036303 0.000115289 -0.000060373 0.000026028 0.000198223 0.000154068 0.000064754 -0.000126727 -0.000037271 0.000019682 0.000021089 0.000021447 0.000026767 0.000097197 0.000252530 -0.000093248 0.000082538 0.000022344 0.000014819 -0.000045116 0.000000662 -0.000009220 0.000123151 -0.000060549 0.000011172 -0.000136453 0.000048673 0.000003115 -0.000024819 0.000036333 -0.000004519 -0.000044170 -0.000043260 -0.000045498 -0.000049557 0.000158590 -0.000052054 0.000002415 0.000006590 0.000002806 0.000025039 0.000042670 0.000006392 -0.000048130 -0.000005412 -0.000017057 -0.000012825 0.000014021 0.000006931 0.000015090 -0.000007473 0.000003215 0.000021015 0.000005619 -0.000006256 0.000004690 -0.000024530 -0.000008355 0.000023253 0.000009242 0.000002933 -0.000009809 0.000007092 0.000006678 -0.000002740 -0.000034842 -0.000001270 -0.000011285 -0.000044798 0.000029962 0.000019506 -0.000012227 0.000026145 261.64389999999986 AuxInfo=1/0/N:17,11,12,14,15,16,9,8,13,10,1,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:29ClSO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s5;s3s5s6;s8;s8;s2;s11s13;s12s13;s1s9;s2;s9;s9;s6;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000269915 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H12ClN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.64389999999986 0 1 AuxInfo=1/0/N:17,11,12,14,15,16,9,8,13,10,1,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:29ClSO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s5;s3s5s6;s8;s8;s2;s11s13;s12s13;s1s9;s2;s9;s9;s6;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8725.inp" -scrdir="/scratch/" chk=000269915-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269915 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 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 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 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| 0.000300 0.000081 0.093427 0.032050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.275938e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1312.0325807087 210 480 210 71 71 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 29 29 29 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 0 261.64389999999986 AuxInfo=1/0/N:17,11,12,14,15,16,9,8,13,10,1,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:29ClSO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s5;s3s5s6;s8;s8;s2;s11s13;s12s13;s1s9;s2;s9;s9;s6;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.801600 0.000000 4.773673 7.140005 0.000000 4.815227 9.890727 4.607526 0.000000 4.136170 8.405788 2.349010 2.262240 0.000000 6.247975 6.092530 2.370413 3.910581 2.363444 0.000000 5.021203 8.636238 3.589313 1.275670 1.401703 2.635208 0.000000 7.428298 4.672302 3.024286 5.304191 3.745466 1.424210 4.030420 0.000000 2.778800 9.617855 2.816533 2.754747 1.480257 3.736977 2.533574 5.036428 0.000000 4.977220 7.075065 1.261134 3.585270 1.462502 1.373817 2.443937 2.510180 2.546321 0.000000 8.637348 4.100460 4.420387 5.878356 4.756469 2.427412 4.665752 1.421218 6.162055 3.742328 0.000000 7.657180 4.182530 2.957537 6.365538 4.482987 2.503488 5.100589 1.417500 5.529090 3.045840 2.450681 0.000000 10.034436 1.831209 5.392855 8.095961 6.574635 4.266151 6.833027 2.843601 7.798266 5.252899 2.450529 2.459353 0.000000 9.853536 2.773530 5.421717 7.282726 6.087030 3.726357 6.067344 2.453462 7.448957 4.952630 1.404590 2.829773 1.420043 0.000000 9.013201 2.878720 4.317904 7.682726 5.878634 3.775510 6.408678 2.446586 6.939138 4.452420 2.815106 1.411036 1.414292 2.441889 0.000000 1.883078 10.150087 3.376527 3.473625 2.486695 4.492213 3.390979 5.700148 1.537972 3.319663 6.845711 6.077081 8.362181 8.084674 7.450250 0.000000 11.941377 1.875959 7.300994 10.758603 8.988684 6.851088 9.483306 5.462913 10.012012 7.555856 5.336080 4.510120 2.891590 4.227268 3.110758 10.452541 0.000000 2.954964 10.424605 3.826155 2.366507 2.092399 4.421709 2.624544 5.789207 1.103114 3.397024 6.792861 6.418470 8.597745 8.130679 7.824909 2.181327 10.915672 0.000000 2.961970 9.497572 2.490437 3.714540 2.098779 3.953629 3.342729 5.094069 1.100632 2.645824 6.334536 5.351082 7.714779 7.530932 6.730407 2.175130 9.725769 1.809972 0.000000 6.472938 6.577934 3.222068 3.319189 2.407292 1.028564 2.091369 2.109346 3.885834 2.031507 2.574746 3.404291 4.799122 3.976498 4.555767 4.684234 7.543791 4.360736 4.316505 0.000000 8.744923 4.936895 4.925303 5.422969 4.728042 2.640336 4.315019 2.188445 6.197745 4.012438 1.096970 3.447448 3.439992 2.164790 3.912046 6.922153 6.327961 6.684444 6.520815 2.336811 0.000000 6.933237 5.055811 2.249114 6.321417 4.222482 2.757684 5.111023 2.177402 5.022993 2.769319 3.441028 1.091729 3.447821 3.921501 2.177661 5.499005 5.058027 5.987896 4.698082 3.772905 4.351925 0.000000 10.778528 2.872474 6.453624 7.877904 6.916158 4.591920 6.722607 3.442002 8.327127 5.888808 2.165124 3.925106 2.186085 1.095364 3.438452 8.976446 4.614288 8.940942 8.473909 4.656435 2.481478 5.016829 0.000000 9.362258 3.065586 4.728580 8.517309 6.574851 4.653388 7.254614 3.426167 7.487744 5.115555 3.908859 2.154923 2.187045 3.442543 1.093970 7.924352 2.602908 8.427541 7.159619 5.513510 5.005826 2.479584 4.356786 0.000000 2.427866 10.476773 4.119008 3.122146 2.797737 4.749916 3.269285 6.003331 2.206731 3.796833 6.998515 6.553813 8.691067 8.276135 7.907900 1.099340 10.919786 2.534352 3.106795 4.743470 6.936585 6.113598 9.087215 8.469797 0.000000 2.428831 9.562054 2.917600 4.242108 2.804797 4.324378 3.876519 5.343159 2.197953 3.145379 6.563691 5.517093 7.825775 7.696688 6.831626 1.098829 9.735207 3.105464 2.507525 4.711475 6.789366 4.858728 8.638070 7.212503 1.819476 0.000000 11.659436 2.489270 6.980732 10.618716 8.766746 6.724792 9.347712 5.390379 9.715421 7.324603 5.428111 4.335778 3.099691 4.457074 3.025567 10.255180 1.101130 10.601048 9.325503 7.475571 6.452393 4.761659 4.965401 2.373765 10.812914 9.566909 0.000000 11.473784 2.488875 6.988597 10.598439 8.765547 6.724357 9.332694 5.390327 9.725901 7.327150 5.426290 4.337873 3.099053 4.454691 3.028055 10.013871 1.101064 10.687015 9.459652 7.470586 6.449932 4.765791 4.961837 2.380051 10.469436 9.219933 1.814453 0.000000 13.030863 2.412002 8.400455 11.816452 10.078302 7.915006 10.542000 6.513647 11.112009 8.650223 6.278460 5.604545 3.832303 5.071835 4.200055 11.544932 1.100732 12.011881 10.822838 8.573917 7.220243 6.155964 5.283813 3.691882 12.001519 10.816359 1.797598 1.798064 0.000000 C10H12ClN3O2S 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 0 261.64389999999986 AuxInfo=1/0/N:17,11,12,14,15,16,9,8,13,10,1,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:29ClSO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s5;s3s5s6;s8;s8;s2;s11s13;s12s13;s1s9;s2;s9;s9;s6;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9892256 0.1156867 0.1049395 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= 9045 NPrTT= 44942 LenC2= 7353 LenP2D= 23265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.69D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1559.59465007716 -1559.04889154832 0.545758528840 -1559.60464480126 -0.555753252944 -1559.92067180742 -0.316027006154 -1559.93559196438 -0.014920156965 -1559.97380614147 -0.038214177090 -1559.99038471557 -0.016578574103 -1559.99243818510 -0.002053469523 -1559.99267430194 -0.000236116845 -1559.99270581789 -0.000031515947 -1559.99281148956 -0.000105671668 -1559.99280959534 0.000001894215 -1559.99281183131 -0.000002235968 -1559.99281177352 0.000000057794 -1559.99281194406 -0.000000170546 -1559.99281197490 -0.000000030841 -1559.99281197586 -0.000000000956 -1559.99281197593 -0.000000000070 -1559.99281197596 -0.000000000033 -1559.99281198 19 1.554422385476e+03 -6.300628704677e+03 1.874180926517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138762. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.10D-14 1.11D-09 XBig12= 1.24D+03 2.68D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.10D-14 1.11D-09 XBig12= 3.19D+02 4.49D+00. 87 vectors produced by pass 2 Test12= 1.10D-14 1.11D-09 XBig12= 1.31D+00 1.32D-01. 87 vectors produced by pass 3 Test12= 1.10D-14 1.11D-09 XBig12= 1.02D-03 4.30D-03. 73 vectors produced by pass 4 Test12= 1.10D-14 1.11D-09 XBig12= 3.12D-07 6.47D-05. 17 vectors produced by pass 5 Test12= 1.10D-14 1.11D-09 XBig12= 1.91D-11 4.22D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.11D-09 XBig12= 1.69D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 440 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.527 -19.235 171.188 9.890 11.037 79.271 577.248 -46.118 399.132 24.472 42.164 123.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484.600S 2018-03-17T17:33:49.000+01:00 -100.69770 -88.10008 -18.82103 -18.77555 -14.14990 -14.10566 -14.06771 -10.06654 -9.97132 -9.97113 -9.96847 -9.95039 -9.93402 -9.92802 -9.92516 -9.92279 -9.91884 -9.17631 -7.70115 -7.00227 -6.98843 -6.98806 -5.72464 -5.71925 -5.71022 -1.08430 -1.00247 -0.91233 -0.88763 -0.79849 -0.78630 -0.74175 -0.71897 -0.69649 -0.69185 -0.65145 -0.61811 -0.59598 -0.58681 -0.55248 -0.53398 -0.51764 -0.49525 -0.47431 -0.46039 -0.44288 -0.43582 -0.42479 -0.41469 -0.40622 -0.39785 -0.39739 -0.39191 -0.39138 -0.37845 -0.37502 -0.36310 -0.35582 -0.35089 -0.34464 -0.32485 -0.30475 -0.29442 -0.27882 -0.26215 -0.26082 -0.25574 -0.24429 -0.24058 -0.22449 -0.18801 -0.14061 -0.05962 -0.05454 -0.03665 -0.00902 -0.00662 0.01900 0.05176 0.06837 0.08078 0.08321 0.08591 0.08966 0.09314 0.10500 0.12638 0.13710 0.13897 0.14220 0.15096 0.15240 0.16613 0.17472 0.18109 0.18953 0.20444 0.20712 0.21743 0.22614 0.23416 0.23621 0.24643 0.25036 0.26416 0.26504 0.27255 0.28522 0.30323 0.30605 0.31243 0.32149 0.32808 0.34474 0.34627 0.35712 0.35882 0.36450 0.36860 0.38976 0.39435 0.39616 0.40243 0.40960 0.41201 0.41858 0.42651 0.44855 0.44893 0.46702 0.47623 0.48584 0.50897 0.52355 0.55394 0.57912 0.58363 0.60055 0.60468 0.60574 0.61712 0.62549 0.63557 0.64129 0.66477 0.67443 0.69218 0.70765 0.72351 0.72978 0.75932 0.76914 0.80047 0.80736 0.85599 0.86263 0.86956 0.87688 0.89769 0.91017 0.92599 0.93920 0.94716 0.95988 0.98360 1.01689 1.03465 1.04891 1.05128 1.06639 1.07509 1.07657 1.12875 1.13401 1.19136 1.19416 1.21252 1.25433 1.30707 1.33698 1.41711 1.42901 1.48160 1.67366 1.68406 5.11449 5.13421 5.22487 5.89689 5.89803 5.91262 7.43104 8.65307 22.27014 22.36422 22.46305 22.52359 22.55239 22.55649 22.57687 22.61831 22.69985 22.76650 31.28235 31.42856 31.48917 41.47628 41.52121 191.68476 217.52743 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 Cl S O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.039830 0.212252 -0.256518 -0.231408 -0.191001 -0.469664 0.036459 0.485348 -0.332633 0.305010 -0.441154 -0.364209 -0.234277 -0.196007 -0.134195 -0.570555 -0.863511 0.271998 0.275838 0.348507 0.232967 0.298457 0.244867 0.240725 0.278372 0.295362 0.267091 0.267161 0.264548 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 Cl S O O N N N C C C C C C C C C C -0.039830 0.212252 -0.256518 -0.231408 -0.191001 -0.121157 0.036459 0.485348 0.215203 0.305010 -0.208187 -0.065752 -0.234277 0.048860 0.106529 0.003179 -0.064711 0.00000 1.31100652e+00 -1.47132311e-01 6.32936479e-02 3.34526984e+02 -1.92345512e+01 1.71188088e+02 9.88988491e+00 1.10370293e+01 7.92711660e+01 -3.6209 -1.9802 -0.0019 -0.0016 -0.0012 4.4927 26.0016 27.8815 32.0367 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 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 25.7935 27.8522 32.0174 51.5484 60.8964 72.7689 87.2747 124.4234 152.8449 155.7429 194.6217 222.9237 225.2616 246.8878 277.8759 333.7300 343.1045 367.4958 374.0356 407.7254 420.8228 466.3545 489.8854 512.1379 627.2474 648.6687 677.2510 681.0272 701.6579 715.0326 738.1234 777.0281 791.1864 827.9114 829.4941 838.9429 853.9729 920.6835 946.9921 966.9248 975.0815 988.1466 1002.3542 1041.3650 1052.9146 1074.4082 1096.1459 1134.5651 1200.4729 1208.5855 1235.0125 1265.7865 1268.2586 1306.5068 1324.6262 1350.3036 1357.5324 1367.3984 1376.0119 1415.3926 1437.9403 1454.6465 1455.5595 1462.4237 1485.6713 1516.7705 1586.3319 1613.8022 1656.7287 3008.5636 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