Gaussian 09 GINC-KIMIK2073 CBGUSER 000257545 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 289.6506999999998 0 1 AuxInfo=1/0/N:16,15,14,11,17,18,12,13,19,9,10,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:27ClSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s7s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12226.inp" -scrdir="/scratch/" chk=000257545.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 000257545 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 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 2 2 2 5 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 4 8 9 7 7 10 10 11 12 13 14 15 20 17 21 18 22 16 23 16 24 25 19 26 19 27 1.7241 1.445 1.4575 1.7782 1.7304 1.2203 1.2152 1.4935 1.3967 1.3952 1.4007 1.3989 1.3991 1.4031 1.1014 1.3956 1.0948 1.3997 1.102 1.4004 1.0953 1.3954 1.0917 1.0919 1.3997 1.0896 1.395 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 5 5 6 2 2 10 2 2 12 7 7 8 8 8 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 1 1 17 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 8 9 8 9 9 6 10 10 10 11 11 12 13 13 8 14 14 15 20 20 17 21 21 18 22 22 16 23 23 16 24 24 15 25 25 19 26 26 19 27 27 17 18 18 119.2056 108.1366 111.4584 103.8282 107.0809 106.1765 125.8419 116.148 117.9767 124.9411 116.5825 118.3318 119.5647 120.1034 120.2699 120.7157 117.3896 121.8869 120.7133 119.8734 119.4008 120.3087 120.3319 119.3539 120.2011 120.2408 119.5579 119.0154 120.2678 120.7147 120.1429 119.6774 120.1761 119.9025 119.6956 120.401 118.439 120.8968 120.662 118.5028 120.5428 120.9544 118.724 119.0171 122.2586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 8 8 5 5 6 6 2 2 11 11 2 2 10 10 2 2 13 13 2 2 12 12 7 7 8 8 8 8 20 20 9 9 21 21 9 9 22 22 10 10 23 23 11 11 24 24 12 12 26 26 13 13 27 27 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 10 11 10 11 10 11 12 13 12 13 12 13 8 14 8 14 7 14 7 14 15 20 15 20 17 21 17 21 18 22 18 22 16 23 16 23 16 24 16 24 19 26 19 26 19 27 19 27 15 25 15 25 14 25 14 25 1 18 1 18 1 17 1 17 -39.3573 136.1834 -166.904 8.6367 80.3678 -104.0915 -169.3118 7.8336 -37.3018 139.8436 73.1539 -109.7007 -24.1814 154.8208 157.7978 -23.2 -5.8193 175.2241 178.7115 -0.2451 -176.3998 2.308 -0.5522 178.1555 178.7438 -0.3963 1.6033 -177.5368 -178.6849 1.4842 -1.5598 178.6093 -178.2716 2.2591 0.7182 -178.7511 0.8707 -179.8185 -177.843 1.4677 -0.6434 179.8894 178.5051 -0.9621 0.5612 -179.4741 -179.6068 0.358 -0.3933 179.9455 179.0736 -0.5877 -0.3844 179.2744 -179.6917 -0.0329 179.8283 -0.3631 -0.7032 179.1054 -179.7879 0.4041 0.2475 -179.5605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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= 9591 NPrTT= 48626 LenC2= 8432 LenP2D= 27151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.43D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00486 0.01184 0.01605 0.01714 0.01895 0.02046 0.02089 0.02096 0.02100 0.02104 0.02105 0.02110 0.02118 0.02122 0.02125 0.02127 0.02136 0.02145 0.02243 0.03825 0.09163 0.09964 0.10698 0.15101 0.15562 0.15853 0.15921 0.15997 0.16001 0.16003 0.16031 0.16035 0.17399 0.21003 0.21963 0.22027 0.22702 0.22916 0.23271 0.23655 0.24523 0.24999 0.25178 0.26107 0.27307 0.28806 0.31351 0.33090 0.33451 0.33794 0.34005 0.34267 0.34588 0.34610 0.34752 0.34862 0.35129 0.39941 0.41768 0.41944 0.42159 0.44336 0.45457 0.45544 0.45723 0.45979 0.46111 0.46511 0.47878 0.56539 0.58189 0.92664 0.94086 0.95869 RFO step: Lambda=-2.53091624D-08. 1 2 0.00138571 0.00000094 0.00000061 0.00000004 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 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 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 3.43414 3.07323 3.09915 3.72033 3.57691 2.43613 2.43210 2.80132 2.66700 2.65136 2.65371 2.65157 2.67147 2.67423 2.07271 2.67017 2.06779 2.66920 2.06561 2.66293 2.06684 2.67028 2.06842 2.06803 2.66548 2.06591 2.66521 2.06580 2.09971 1.91274 1.91229 1.77398 1.83233 1.92516 2.17418 2.04310 2.06569 2.22074 1.95433 2.09900 2.04706 2.06764 2.16354 2.13868 2.04500 2.09895 2.08825 2.06416 2.13032 2.05907 2.11324 2.11039 2.05645 2.10634 2.12036 2.08649 2.06715 2.12953 2.09765 2.08540 2.10002 2.09574 2.08883 2.09862 2.07262 2.10560 2.10486 2.07624 2.10236 2.10457 2.07085 2.07435 2.13795 -0.75687 2.23871 -2.99665 -0.00106 1.34993 -1.93767 -2.81463 0.22460 -0.53691 2.50233 1.36148 -1.88247 -0.29503 2.81064 2.86769 -0.30982 -0.19097 2.98762 3.10748 0.00288 -3.02883 0.08095 -0.02174 3.08803 3.06814 -0.04007 0.03507 -3.07315 -3.05411 0.07738 -0.02223 3.10926 -3.09374 0.04197 0.01280 -3.13467 0.02506 -3.13279 -3.08347 0.04187 -0.02028 3.13645 3.08799 -0.03847 -0.00490 -3.14120 -3.13630 0.01059 -0.00945 3.13463 3.13824 -0.00087 -0.00944 3.12965 -3.13465 0.00444 -3.13702 -0.00550 -0.01055 3.12096 -3.13322 0.01847 0.00306 -3.12843 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00007 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 0.00012 0.00006 -0.00007 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00005 0.00006 -0.00004 0.00003 0.00000 0.00006 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00013 0.00004 0.00000 -0.00001 0.00006 -0.00025 0.00002 0.00004 -0.00006 -0.00023 0.00008 0.00011 -0.00003 0.00004 0.00000 0.00013 -0.00007 -0.00007 -0.00008 0.00007 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00007 -0.00005 0.00001 0.00003 -0.00004 0.00004 -0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00136 0.00107 0.00119 0.00091 0.00122 0.00094 0.00029 0.00043 0.00049 0.00062 0.00041 0.00054 -0.00106 -0.00125 -0.00102 -0.00121 -0.00047 -0.00027 -0.00016 0.00004 0.00012 -0.00008 -0.00018 -0.00038 0.00023 0.00021 0.00009 0.00007 -0.00025 -0.00022 -0.00011 -0.00008 0.00028 0.00030 0.00010 0.00011 0.00017 0.00010 0.00038 0.00031 -0.00001 -0.00003 0.00001 -0.00001 0.00006 0.00002 0.00003 -0.00001 -0.00011 -0.00011 -0.00012 -0.00013 -0.00003 -0.00002 0.00004 0.00005 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00006 0.00005 0.00001 -0.00002 -0.00003 -0.00013 0.00003 -0.00004 -0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00003 0.00001 -0.00005 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00007 -0.00003 -0.00004 -0.00008 0.00004 0.00002 -0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00003 0.00001 -0.00007 0.00006 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00030 0.00011 0.00034 0.00015 0.00034 0.00015 0.00031 0.00023 0.00026 0.00017 0.00027 0.00019 -0.00028 -0.00033 -0.00024 -0.00028 -0.00036 -0.00031 -0.00015 -0.00011 0.00023 0.00020 0.00005 0.00001 -0.00013 -0.00005 -0.00004 0.00004 0.00018 0.00002 0.00009 -0.00007 0.00008 0.00002 0.00004 -0.00002 0.00008 0.00007 0.00012 0.00010 0.00002 0.00007 -0.00006 -0.00001 -0.00011 -0.00008 0.00005 0.00008 0.00009 0.00006 0.00015 0.00013 -0.00015 -0.00012 -0.00013 -0.00011 0.00004 -0.00005 -0.00001 -0.00010 0.00001 0.00009 -0.00002 0.00006 0.00002 -0.00001 0.00004 -0.00001 0.00009 -0.00011 -0.00005 0.00002 0.00002 -0.00005 0.00001 0.00002 0.00003 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00009 0.00004 0.00000 0.00000 0.00004 -0.00020 0.00008 0.00002 -0.00010 -0.00031 0.00012 0.00013 -0.00005 0.00007 -0.00002 0.00017 -0.00007 -0.00010 -0.00006 0.00000 0.00005 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00005 -0.00005 -0.00002 0.00005 -0.00004 0.00005 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00166 0.00118 0.00153 0.00105 0.00156 0.00108 0.00060 0.00065 0.00074 0.00079 0.00068 0.00073 -0.00134 -0.00157 -0.00125 -0.00149 -0.00083 -0.00058 -0.00031 -0.00007 0.00035 0.00012 -0.00013 -0.00037 0.00010 0.00016 0.00004 0.00010 -0.00007 -0.00020 -0.00002 -0.00015 0.00036 0.00031 0.00014 0.00009 0.00025 0.00016 0.00050 0.00041 0.00001 0.00004 -0.00005 -0.00002 -0.00005 -0.00006 0.00008 0.00007 -0.00002 -0.00005 0.00003 0.00000 -0.00018 -0.00014 -0.00009 -0.00006 -0.00001 -0.00008 -0.00004 -0.00011 0.00003 0.00010 0.00004 0.00011 3.43416 3.07322 3.09919 3.72032 3.57700 2.43602 2.43205 2.80134 2.66703 2.65132 2.65372 2.65159 2.67150 2.67427 2.07269 2.67017 2.06779 2.66920 2.06560 2.66294 2.06683 2.67025 2.06842 2.06804 2.66549 2.06591 2.66522 2.06580 2.09980 1.91278 1.91229 1.77398 1.83237 1.92496 2.17427 2.04311 2.06559 2.22043 1.95445 2.09913 2.04702 2.06771 2.16352 2.13885 2.04493 2.09884 2.08819 2.06416 2.13037 2.05908 2.11320 2.11041 2.05645 2.10636 2.12033 2.08649 2.06721 2.12947 2.09763 2.08545 2.09999 2.09579 2.08882 2.09858 2.07262 2.10562 2.10484 2.07624 2.10236 2.10457 2.07084 2.07436 2.13795 -0.75521 2.23990 -2.99511 -0.00001 1.35149 -1.93659 -2.81403 0.22525 -0.53616 2.50312 1.36216 -1.88175 -0.29637 2.80907 2.86643 -0.31131 -0.19179 2.98703 3.10717 0.00281 -3.02848 0.08106 -0.02187 3.08767 3.06824 -0.03991 0.03511 -3.07304 -3.05418 0.07718 -0.02225 3.10911 -3.09338 0.04229 0.01294 -3.13458 0.02531 -3.13262 -3.08297 0.04228 -0.02027 3.13649 3.08794 -0.03849 -0.00495 -3.14125 -3.13622 0.01066 -0.00947 3.13458 3.13827 -0.00087 -0.00962 3.12950 -3.13474 0.00439 -3.13702 -0.00558 -0.01059 3.12085 -3.13320 0.01857 0.00310 -3.12832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.005475 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.453158e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 2 5 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 4 8 9 7 7 10 10 11 12 13 14 15 20 17 21 18 22 16 23 16 24 25 19 26 19 27 1.8173 1.6263 1.64 1.9687 1.8928 1.2891 1.287 1.4824 1.4113 1.403 1.4043 1.4031 1.4137 1.4151 1.0968 1.413 1.0942 1.4125 1.0931 1.4092 1.0937 1.4131 1.0946 1.0944 1.4105 1.0932 1.4104 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 8 5 5 6 2 2 10 2 2 12 7 7 8 8 8 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 1 1 17 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 8 9 8 9 9 6 10 10 10 11 11 12 13 13 8 14 14 15 20 20 17 21 21 18 22 22 16 23 23 16 24 24 15 25 25 19 26 26 19 27 27 17 18 18 120.3046 109.5916 109.5661 101.6415 104.9847 110.3036 124.5716 117.0609 118.3554 127.2389 111.9747 120.2639 117.2881 118.4673 123.9616 122.5373 117.1699 120.2607 119.6479 118.2675 122.0584 117.9758 121.0795 120.9166 117.8257 120.6843 121.4875 119.547 118.4392 122.0128 120.1864 119.4847 120.3223 120.0768 119.681 120.242 118.7526 120.6423 120.5994 118.9597 120.4566 120.583 118.6508 118.8513 122.4954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 4 4 9 9 3 3 4 4 8 8 5 5 6 6 2 2 11 11 2 2 10 10 2 2 13 13 2 2 12 12 7 7 8 8 8 8 20 20 9 9 21 21 9 9 22 22 10 10 23 23 11 11 24 24 12 12 26 26 13 13 27 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 10 11 10 11 10 11 12 13 12 13 12 13 8 14 8 14 7 14 7 14 15 20 15 20 17 21 17 21 18 22 18 22 16 23 16 23 16 24 16 24 19 26 19 26 19 27 19 27 15 25 15 25 14 25 14 25 1 18 1 18 1 17 1 -43.3656 128.2688 -171.6951 -0.0607 77.3454 -111.0202 -161.2666 12.8684 -30.7624 143.3727 78.0071 -107.8578 -16.9042 161.038 164.3064 -17.7514 -10.9416 171.1779 178.0453 0.1648 -173.5391 4.638 -1.2459 176.9312 175.7916 -2.2958 2.0091 -176.0782 -174.9876 4.4335 -1.2734 178.1476 -177.2584 2.405 0.7332 -179.6035 1.4358 -179.4954 -176.6698 2.3991 -1.1618 179.7054 176.9288 -2.204 -0.2808 -179.9772 -179.6969 0.6067 -0.5414 179.6013 179.8078 -0.0496 -0.541 179.3155 -179.6021 0.2545 -179.7378 -0.3151 -0.6046 178.818 -179.5204 1.058 0.1756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.6506999999998 AuxInfo=1/0/N:16,15,14,11,17,18,12,13,19,9,10,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:27ClSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s7s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.223299 0.000000 6.886599 1.445004 0.000000 6.779199 1.457518 2.503545 0.000000 6.074452 2.780784 2.523658 4.234873 0.000000 7.980583 4.334918 3.925301 5.663706 2.168521 0.000000 7.054759 3.185723 2.986840 4.541493 1.220305 1.215197 0.000000 6.952525 1.778164 2.617168 2.554433 2.788367 3.562459 2.512389 0.000000 4.493174 1.730429 2.629049 2.569115 2.818078 4.824640 3.636297 2.805482 0.000000 7.340075 2.820909 3.151750 3.877454 2.307779 2.325907 1.493455 1.396710 3.577837 0.000000 7.632245 2.707142 3.748399 2.763200 4.162176 4.705990 3.777691 1.395162 3.694472 2.397255 0.000000 3.983846 2.710790 3.900866 2.974155 3.996874 5.869408 4.676293 3.421041 1.400743 4.328945 3.865195 0.000000 3.987524 2.716527 2.968859 3.763450 2.580588 4.744692 3.706139 3.787408 1.398890 4.174610 4.894293 2.427843 0.000000 8.319062 4.115355 4.488540 4.972110 3.515837 2.751895 2.471924 2.443936 4.846403 1.399106 2.798182 5.390511 5.477077 0.000000 8.568343 4.033152 4.929870 4.150725 4.940859 4.941902 4.267402 2.432037 4.925542 2.774756 1.403106 5.010376 6.041615 2.420098 0.000000 8.884698 4.589927 5.229412 5.075112 4.685370 4.142748 3.761921 2.816479 5.402835 2.412340 2.425363 5.672329 6.288212 1.400416 1.395446 0.000000 2.692744 4.012197 5.047402 4.324864 4.758673 6.684203 5.557486 4.680115 2.425447 5.397941 5.137984 1.395581 2.810383 6.393931 6.161277 6.725019 0.000000 2.692889 4.018914 4.364495 4.908097 3.643383 5.716465 4.766150 4.959367 2.426087 5.277036 5.959804 2.809252 1.399683 6.470650 7.034914 7.259047 2.447318 0.000000 1.724060 4.499254 5.205195 5.106273 4.586017 6.591691 5.568221 5.297625 2.769148 5.777846 6.033340 2.401491 2.401803 6.852309 7.059865 7.426233 1.399663 1.394997 0.000000 7.664594 2.812558 3.997132 2.289545 4.868203 5.676066 4.674036 2.165708 3.776700 3.400732 1.101396 3.730745 5.110025 3.899164 2.167736 3.418295 5.033206 6.136524 6.077142 0.000000 4.847526 2.862799 4.241471 2.671017 4.626884 6.294160 5.095699 3.323825 2.170188 4.429706 3.360658 1.094844 3.420976 5.344611 4.476930 5.355773 2.155072 3.903841 3.395214 2.998699 0.000000 4.859466 2.874118 2.564526 4.081833 2.175875 4.265328 3.371484 3.963419 2.173469 4.145801 5.226958 3.427531 1.101968 5.486690 6.346270 6.456238 3.912318 2.166839 3.402741 5.542982 4.332696 0.000000 8.820804 4.987314 5.162166 5.965805 3.820536 2.458736 2.665814 3.431466 5.617219 2.168378 3.893254 6.233259 6.045883 1.095260 3.417522 2.174304 7.131050 6.969451 7.440347 4.994106 6.293984 5.944518 0.000000 9.233317 4.867829 5.840941 4.715060 6.010336 6.012039 5.359098 3.416023 5.738284 3.866435 2.162727 5.635761 6.940060 3.411437 1.091717 2.161168 6.751624 7.884267 7.776238 2.484471 4.935676 7.315759 4.323377 0.000000 9.752935 5.681223 6.288649 6.122315 5.631306 4.810990 4.631335 3.908400 6.460454 3.403234 3.417724 6.663861 7.320478 2.160681 2.163734 1.091931 7.653388 8.238802 8.363812 4.321175 6.310191 7.484739 2.500798 2.496779 0.000000 2.842632 4.877854 6.020103 4.978269 5.758445 7.592602 6.472401 5.404058 3.418215 6.169627 5.634265 2.167173 3.899919 7.037935 6.555136 7.203342 1.089628 3.430858 2.168381 5.423776 2.491919 5.001827 7.799900 7.003447 8.062252 0.000000 2.850296 4.884302 4.983597 5.855307 4.066000 6.027269 5.231336 5.822616 3.417248 5.975015 6.914383 3.899786 2.167908 7.153585 7.954220 8.061462 3.434476 1.090553 2.168023 7.152693 4.994327 2.497567 7.529241 8.847236 9.018161 4.329203 0.000000 0.5522728 0.1998098 0.1893705 -18.75033 -14.23952 -9.99991 -9.98613 -9.97179 -9.95867 -9.95554 -9.95480 -9.95380 -9.95175 -9.94755 -9.94098 -9.94030 -9.93702 -9.20600 -7.93197 -7.03131 -7.01806 -7.01716 -5.95177 -5.94860 -5.94725 -1.19359 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0.60152 0.60509 0.61483 0.62791 0.64048 0.65522 0.66279 0.66823 0.68100 0.69537 0.69890 0.71275 0.72662 0.75270 0.77395 0.78677 0.79190 0.81501 0.83433 0.84953 0.85732 0.86609 0.87986 0.89641 0.91735 0.93648 0.94670 0.95754 0.99429 0.99712 1.01086 1.02561 1.05385 1.06804 1.11753 1.12427 1.15311 1.17138 1.19453 1.22149 1.27258 1.32667 1.34302 1.44250 1.45013 1.52187 1.58961 1.64333 1.80497 5.09502 5.12518 5.26218 5.85336 5.88774 5.88894 7.51048 8.83423 22.22381 22.28612 22.49892 22.51618 22.53580 22.54510 22.61365 22.62925 22.65370 22.67902 22.74882 22.77070 31.31795 41.46032 41.52677 41.54098 41.58730 191.80032 217.74730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72491 -88.32885 -18.81798 -18.81730 -18.75176 -18.75033 -14.23952 -9.99991 -9.98613 -9.97179 -9.95867 -9.95554 -9.95480 -9.95380 -9.95175 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74382 1.22404 0.97441 1.00991 1.08935 0.92436 1.78776 1.80375 1.79734 0.22805 0.22678 0.22769 0.73818 0.94140 0.85535 0.62161 0.94754 0.84479 0.74088 1.22760 0.97486 1.00587 1.13955 0.45447 1.80027 1.80050 1.79994 0.20804 0.20712 0.20820 0.75888 0.76069 0.74761 0.47060 0.25879 0.40564 1.13253 0.85904 0.95654 1.02831 1.20263 0.98933 1.22305 0.42963 0.27337 0.44397 1.13251 0.85909 0.95351 1.02618 1.24534 1.12079 1.04928 0.45564 0.38763 0.33146 1.13261 0.85885 0.98221 0.91711 0.96167 1.27660 1.11563 0.16850 0.39117 0.35446 1.13261 0.85891 0.98415 0.90746 1.10903 1.22066 1.01759 0.28160 0.34790 0.29829 1.15948 0.83053 0.89871 0.57133 0.97170 1.02119 0.99380 0.08262 0.20683 0.24064 1.17425 0.81378 0.74007 0.54723 0.85294 0.92275 0.88241 0.13920 0.11451 0.05799 1.17420 0.81388 0.74431 0.50933 0.85622 0.94978 0.87491 0.03354 -0.01003 0.12271 1.17436 0.81377 0.76670 0.36407 0.89803 0.79591 0.88930 -0.05668 0.01775 -0.06503 1.17438 0.81402 0.75608 0.56030 0.84188 0.88925 0.88682 0.10009 0.00494 0.19582 1.17437 0.81400 0.75539 0.52457 0.88029 0.93390 0.80552 0.01359 0.13482 0.17096 1.17440 0.81395 0.76011 0.54318 0.89204 0.94384 0.77029 0.00337 0.17700 0.12082 1.17437 0.81401 0.75711 0.56051 0.83427 0.91382 0.87695 0.13873 0.07996 0.18455 1.17441 0.81409 0.75957 0.53017 0.83035 0.93241 0.85000 0.09394 0.15889 0.07797 1.17440 0.81410 0.75986 0.53272 0.85145 0.90569 0.85775 0.17651 0.02931 0.09505 1.17434 0.81407 0.75279 0.51062 0.89514 0.92309 0.81572 0.08145 0.07959 0.14595 1.17434 0.81406 0.75239 0.52247 0.88477 0.92582 0.82434 0.04203 0.07304 0.20117 1.17442 0.81395 0.76027 0.61127 0.80614 0.96542 0.81625 0.01590 0.02511 0.16106 0.50173 0.19697 0.51083 0.22438 0.50246 0.19023 0.50548 0.20738 0.51449 0.23238 0.51427 0.23383 0.51213 0.22189 0.51141 0.21879 -0.7715 -5.5083 3.3605 6.4985 -114.9196 -115.1855 -136.3774 13.8101 -3.7218 0.0226 7.2412 6.9753 -14.2165 13.8101 -3.7218 0.0226 -174.4384 -33.4421 20.7256 -37.4019 -40.9348 2.4842 -52.6952 -4.3535 -9.9200 13.1437 -5302.8589 -1251.8458 -1311.7404 -234.8758 -280.0429 -195.0907 -75.6286 -212.0925 -126.6885 -980.9768 -1077.1723 -453.2613 -76.0082 -42.6463 -69.9757 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 0 289.6506999999998 AuxInfo=1/0/N:16,15,14,11,17,18,12,13,19,9,10,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:27ClSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s7s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.456824 0.000000 7.157785 1.626282 0.000000 7.009406 1.639999 2.833022 0.000000 6.422649 2.968678 2.916705 4.578334 0.000000 8.472396 4.661906 4.452035 6.125346 2.280613 0.000000 7.520977 3.425183 3.441532 4.901262 1.289144 1.287009 0.000000 7.450423 1.968714 2.944107 2.805077 2.849048 3.664839 2.537678 0.000000 4.567608 1.892821 2.879122 2.806713 3.035072 5.189761 3.950487 3.169340 0.000000 7.908678 3.038156 3.528569 4.166526 2.366046 2.380361 1.482395 1.411317 3.955656 0.000000 8.210606 2.812751 3.968049 2.841096 4.239546 4.813325 3.815617 1.403041 4.053036 2.440544 0.000000 4.098724 2.827020 4.125783 3.071651 4.191208 6.213965 4.967158 3.791567 1.404284 4.720138 4.291837 0.000000 4.101575 2.843153 3.135796 4.010251 2.854920 5.133400 4.056989 4.105615 1.403149 4.543407 5.212437 2.478374 0.000000 9.034836 4.326601 4.840126 5.212013 3.605368 2.766652 2.471808 2.449726 5.266875 1.413679 2.830848 5.859373 5.904449 0.000000 9.286478 4.167990 5.172899 4.223732 5.033694 5.015596 4.295254 2.436286 5.331366 2.814498 1.415143 5.506324 6.426806 2.445053 0.000000 9.663200 4.770931 5.529060 5.231300 4.780617 4.172306 3.772386 2.819854 5.837803 2.439053 2.451585 6.187545 6.719324 1.409160 1.413051 0.000000 2.783890 4.145790 5.264687 4.430293 4.983270 7.057334 5.889277 5.080788 2.414574 5.842620 5.618960 1.412992 2.852520 6.951991 6.750130 7.345936 0.000000 2.786596 4.154489 4.528722 5.119754 3.935530 6.137971 5.153965 5.322085 2.411260 5.707361 6.351153 2.848332 1.412479 6.997518 7.522852 7.804874 2.473089 0.000000 1.817269 4.639989 5.398296 5.264058 4.850360 6.998522 5.941473 5.695697 2.750354 6.238571 6.492302 2.429715 2.431745 7.431918 7.633542 8.051813 1.410513 1.410370 0.000000 8.142448 2.796743 4.084080 2.194185 4.899242 5.769043 4.686901 2.151553 4.029039 3.421639 1.096832 4.072359 5.319244 3.926467 2.203045 3.457646 5.428902 6.415802 6.433671 0.000000 4.970260 2.933572 4.444265 2.662314 4.769237 6.593056 5.327463 3.654640 2.180783 4.770446 3.787291 1.094225 3.462350 5.765578 4.966951 5.842039 2.186926 3.941460 3.430877 3.377464 0.000000 4.977907 2.954863 2.668871 4.333216 2.458786 4.651935 3.704767 4.188930 2.174624 4.432023 5.434487 3.459234 1.093071 5.817864 6.610462 6.770960 3.945225 2.191515 3.435297 5.644198 4.350172 0.000000 9.539550 5.193045 5.511518 6.218234 3.886331 2.401141 2.636169 3.428645 6.010903 2.160411 3.924066 6.674850 6.462254 1.093723 3.449312 2.194540 7.670457 7.495483 8.014087 5.019200 6.684875 6.277022 0.000000 9.983625 4.977062 6.045756 4.716498 6.105765 6.085291 5.389731 3.424859 6.133738 3.909040 2.173814 6.137947 7.319067 3.438431 1.094562 2.180939 7.364354 8.376212 8.367859 2.536469 5.444507 7.568665 4.361211 0.000000 10.599590 5.863027 6.584502 6.262425 5.732011 4.820205 4.640826 3.914209 6.905773 3.430436 3.444231 7.200409 7.772462 2.170386 2.179909 1.094355 8.316642 8.822961 9.037778 4.368380 6.817087 7.817330 2.530954 2.516834 0.000000 2.912677 5.009153 6.242249 5.041609 5.969084 7.954138 6.791488 5.808085 3.415702 6.618697 6.147244 2.183193 3.945604 7.618865 7.195918 7.870083 1.093234 3.458724 2.180501 5.868705 2.532647 5.038352 8.363277 7.688010 8.784246 0.000000 2.916945 5.022118 5.127024 6.084846 4.376208 6.469949 5.638269 6.175106 3.411613 6.404684 7.293694 3.941374 2.180706 7.688502 8.435763 8.609758 3.458618 1.093176 2.180149 7.417108 5.034379 2.537558 8.075186 9.333279 9.611316 4.353795 0.000000 0.5429189 0.1763517 0.1635683 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= 211 211 211 212 212 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 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= 9591 NPrTT= 48626 LenC2= 8265 LenP2D= 26272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.10D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 208 211 211 211 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1673.62018681978 -1672.97452676114 0.645660058642 -1673.86881608729 -0.894289326148 -1674.05421264595 -0.185396558660 -1674.21528333491 -0.161070688966 -1674.24860705344 -0.033323718528 -1674.30880101022 -0.060193956782 -1674.31547840811 -0.006677397889 -1674.31702709569 -0.001548687584 -1674.31711361193 -0.000086516240 -1674.31713970803 -0.000026096091 -1674.31714254211 -0.000002834088 -1674.31712778308 0.000014759038 -1674.31712826321 -0.000000480130 -1674.31712779464 0.000000468567 -1674.31712828031 -0.000000485675 -1674.31712837265 -0.000000092332 -1674.31712837420 -0.000000001553 -1674.31712837435 -0.000000000153 -1674.31712837444 -0.000000000091 -1674.31712837447 -0.000000000026 -1674.31712837 21 1.670710166260e+03 -7.372713616645e+03 2.314019257655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.03511917e-01 -2.16714793e+00 1.32214104e+00 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 17 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.037941950 0.000236356 0.021925267 0.021546510 -0.045033054 0.094794637 -0.063347228 0.177980956 -0.036201608 0.026271626 -0.108598846 -0.141565317 0.075862979 0.031417715 -0.008705486 -0.070461188 0.045387896 0.048974250 -0.014672414 -0.067043940 -0.019930723 -0.025067461 -0.023523543 0.029358529 0.052392196 0.002829932 0.031906230 -0.005574535 0.003398238 0.004050651 0.004478424 -0.012870839 -0.012018664 -0.006411301 -0.012308558 -0.007015208 -0.005151145 0.018685215 -0.001985537 -0.006261853 0.003436383 0.006803914 0.000244774 -0.008293954 -0.005171573 -0.007751135 -0.002253512 0.007707849 0.000375216 -0.004012781 -0.000918092 -0.003701038 0.005973494 -0.002727094 -0.016802064 -0.002291167 -0.009837006 -0.000632929 0.004778607 0.002502783 -0.000408391 -0.000226767 -0.000761445 0.004082582 -0.005933279 -0.001107797 0.001907388 0.001564071 -0.001230594 -0.000137935 -0.001646468 -0.000764062 -0.001071743 -0.001000285 0.001079725 0.001396408 -0.001870083 0.000287916 0.000952310 0.001218212 0.000548456 0.177980956 0.037181483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1674.41112182312 -1674.41120108810 -0.000079264982 -1674.41119972386 0.000001364240 -1674.41120121476 -0.000001490902 -1674.41120074911 0.000000465650 -1674.41120168494 -0.000000935831 -1674.41120181493 -0.000000129983 -1674.41120181589 -0.000000000961 -1674.41120181606 -0.000000000169 -1674.41120181608 -0.000000000027 -1674.41120181604 0.000000000044 -1674.41120182 11 1.668341816120e+03 -7.207090399059e+03 2.233087206879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722568 -88.307873 -18.824000 -18.823032 -18.774475 -18.771744 -14.233810 -10.010709 -9.995366 -9.992356 -9.975208 -9.964904 -9.962098 -9.960346 -9.958700 -9.954510 -9.949729 -9.949511 -9.947367 -9.201559 -7.899124 -7.027429 -7.013629 -7.013075 -5.918908 -5.917027 -5.916534 -1.134594 -0.982026 -0.977206 -0.887271 -0.846690 -0.838678 -0.792567 -0.767543 -0.741542 -0.721790 -0.714222 -0.673177 -0.646687 -0.596840 -0.595514 -0.577688 -0.557832 -0.524809 -0.506295 -0.492456 -0.479967 -0.476106 -0.458514 -0.451194 -0.448162 -0.439089 -0.435020 -0.427545 -0.417305 -0.403188 -0.382419 -0.381355 -0.375724 -0.364554 -0.363507 -0.351530 -0.317889 -0.293629 -0.288955 -0.287210 -0.284508 -0.280362 -0.269046 -0.262057 -0.261500 -0.254538 -0.249277 -0.243651 -0.242611 -0.160329 -0.103005 -0.096194 -0.084894 -0.078479 -0.074258 -0.032303 -0.026548 -0.016610 -0.001494 0.047377 0.055965 0.069620 0.090537 0.093668 0.099698 0.111364 0.119064 0.122661 0.131421 0.143792 0.153612 0.167483 0.179346 0.187822 0.197665 0.198742 0.209982 0.226762 0.228618 0.243290 0.252498 0.273684 0.281913 0.288748 0.289176 0.293844 0.309852 0.312146 0.316878 0.317939 0.326461 0.336994 0.339471 0.348131 0.351739 0.355135 0.360036 0.370398 0.374472 0.378323 0.386092 0.390654 0.397174 0.404424 0.417562 0.425298 0.441861 0.449705 0.459443 0.465494 0.478702 0.492959 0.496018 0.530354 0.532340 0.554214 0.564003 0.571262 0.579941 0.582901 0.598300 0.605436 0.607589 0.630082 0.648506 0.657817 0.665730 0.678611 0.679437 0.687260 0.708812 0.722654 0.735152 0.759071 0.765168 0.780461 0.789004 0.822698 0.827259 0.850879 0.854108 0.877115 0.890877 0.915230 0.921253 0.942870 0.947906 0.970249 0.990486 0.997756 1.011817 1.016917 1.025445 1.095957 1.108913 1.125305 1.156341 1.191742 1.203474 1.253535 1.312785 1.346254 1.408717 1.421084 1.447018 1.557128 1.564790 1.743388 5.071486 5.118771 5.182212 5.855941 5.888118 5.890662 7.435695 8.785295 22.210909 22.248676 22.478092 22.497744 22.525872 22.534763 22.590815 22.613805 22.630149 22.657225 22.728839 22.739311 31.320967 41.415466 41.438542 41.450702 41.539189 191.688819 217.685178 137.016877 121.098156 29.115976 29.116654 29.118750 29.118786 22.046535 15.954070 15.956718 15.954122 15.953557 15.954189 15.955681 15.955610 15.954151 15.954721 15.954832 15.954515 15.954761 21.398107 18.407165 20.478939 20.497553 20.497820 17.469192 17.475831 17.476189 2.501657 2.690197 2.716401 2.838146 1.608687 1.796903 2.338516 1.825400 1.806873 1.634967 2.181104 2.043432 2.417341 1.625955 1.509277 1.749239 1.801668 1.928990 1.668055 1.688637 1.833131 1.842083 1.547792 1.693454 1.902509 1.867139 1.296673 1.667990 1.255901 2.448090 1.195231 1.361038 1.317442 1.881265 1.470317 1.408790 1.693708 2.234786 1.422596 2.374276 1.478526 2.273234 1.488300 2.101132 2.252159 1.999838 2.242904 2.063790 2.395908 2.448852 2.460816 2.000289 1.975189 1.712539 1.603400 2.681233 2.769072 2.751978 2.730333 3.018501 2.059759 2.053554 1.538095 1.485760 1.217829 1.524959 1.354252 1.865273 1.562825 1.561442 1.651597 2.030325 1.307227 0.989346 2.037947 1.441961 1.817995 1.312620 1.358826 1.422815 1.409612 1.480880 1.592768 1.669804 1.432526 1.824354 1.414908 1.626926 1.874292 2.213869 1.821621 1.766406 1.699633 1.560261 1.651932 1.716173 1.893304 2.175216 2.251199 1.653746 2.000156 1.847143 1.854932 2.277560 1.834669 1.836332 2.097029 1.955382 2.205399 2.122331 2.133711 2.393241 2.634161 2.018462 2.488480 2.108612 3.292104 2.426938 2.635293 3.138497 2.259103 2.374725 2.081965 2.442683 2.630297 2.800902 2.831610 2.615966 2.429181 2.772990 2.444071 2.615476 2.651362 2.444126 2.885680 2.612269 2.612467 2.746231 2.625500 2.651645 2.705192 2.703838 2.748117 2.873297 2.936594 2.983207 3.008131 2.983407 2.944310 2.927544 3.032865 3.308730 3.119500 3.540308 2.673210 3.193328 2.615892 2.881192 2.758199 2.869331 2.929291 3.904067 3.537645 3.342477 3.832084 4.846874 4.667602 5.385651 13.883297 13.819924 13.860051 16.518056 16.513955 16.579551 29.789982 34.854742 57.409308 57.405099 57.406549 57.408047 57.404618 57.407444 57.395948 57.396384 57.398895 57.395474 57.384870 57.383778 80.067076 105.855903 105.851501 105.851495 105.838522 495.473407 561.915177 1.668341816120D+03 PT4340.500S 2018-02-23T01:33:26.000+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 Cl S O O O O N C C C C C C C C C C C C H H H H H H H H 0.013865 1.030492 -0.538398 -0.561434 -0.158793 -0.158205 0.023180 -0.245122 -0.068844 0.401814 -0.223565 -0.207428 -0.198999 -0.334278 -0.221790 -0.196860 -0.192744 -0.214455 -0.149776 0.301301 0.264786 0.307307 0.287136 0.253133 0.251898 0.265975 0.269808 0.00000 -18.77174 -14.23381 -10.01071 -9.99537 -9.99236 -9.97521 -9.96490 -9.96210 -9.96035 -9.95870 -9.95451 -9.94973 -9.94951 -9.94737 -9.20156 -7.89912 -7.02743 -7.01363 -7.01307 -5.91891 -5.91703 -5.91653 -1.13459 -0.98203 -0.97721 -0.88727 -0.84669 -0.83868 -0.79257 -0.76754 -0.74154 -0.72179 -0.71422 -0.67318 -0.64669 -0.59684 -0.59551 -0.57769 -0.55783 -0.52481 -0.50629 -0.49246 -0.47997 -0.47611 -0.45851 -0.45119 -0.44816 -0.43909 -0.43502 -0.42754 -0.41730 -0.40319 -0.38242 -0.38136 -0.37572 -0.36455 -0.36351 -0.35153 -0.31789 -0.29363 -0.28896 -0.28721 -0.28451 -0.28036 -0.26905 -0.26206 -0.26150 -0.25454 -0.24928 -0.24365 -0.24261 -0.16033 -0.10300 -0.09619 -0.08489 -0.07848 -0.07426 -0.03230 -0.02655 -0.01661 -0.00149 0.04738 0.05596 0.06962 0.09054 0.09367 0.09970 0.11136 0.11906 0.12266 0.13142 0.14379 0.15361 0.16748 0.17935 0.18782 0.19766 0.19874 0.20998 0.22676 0.22862 0.24329 0.25250 0.27368 0.28191 0.28875 0.28918 0.29384 0.30985 0.31215 0.31688 0.31794 0.32646 0.33699 0.33947 0.34813 0.35174 0.35513 0.36004 0.37040 0.37447 0.37832 0.38609 0.39065 0.39717 0.40442 0.41756 0.42530 0.44186 0.44970 0.45944 0.46549 0.47870 0.49296 0.49602 0.53035 0.53234 0.55421 0.56400 0.57126 0.57994 0.58290 0.59830 0.60544 0.60759 0.63008 0.64851 0.65782 0.66573 0.67861 0.67944 0.68726 0.70881 0.72265 0.73515 0.75907 0.76517 0.78046 0.78900 0.82270 0.82726 0.85088 0.85411 0.87712 0.89088 0.91523 0.92125 0.94287 0.94791 0.97025 0.99049 0.99776 1.01182 1.01692 1.02545 1.09596 1.10891 1.12531 1.15634 1.19174 1.20347 1.25353 1.31279 1.34625 1.40872 1.42108 1.44702 1.55713 1.56479 1.74339 5.07149 5.11877 5.18221 5.85594 5.88812 5.89066 7.43569 8.78530 22.21091 22.24868 22.47809 22.49774 22.52587 22.53476 22.59082 22.61380 22.63015 22.65722 22.72884 22.73931 31.32097 41.41547 41.43854 41.45070 41.53919 191.68882 217.68518 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 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74384 1.22401 0.97469 1.01028 1.09057 0.92812 1.78569 1.80343 1.79828 0.22864 0.22712 0.22799 0.70629 0.93349 0.86280 0.63289 0.96204 0.88966 0.74103 1.22738 0.97798 1.00486 1.12893 0.64615 1.79740 1.79657 1.79697 0.20959 0.20807 0.20941 0.70044 0.70511 0.69572 0.52397 0.30124 0.46637 1.13288 0.85887 0.98244 1.01896 1.20610 0.85641 1.19266 0.47889 0.30148 0.47500 1.13285 0.85891 0.97784 1.01367 1.23005 1.01006 1.02566 0.49825 0.38819 0.39838 1.13275 0.85879 0.98924 0.94409 0.91245 1.24753 1.12936 0.19092 0.40204 0.38139 1.13277 0.85880 0.99340 0.93128 1.09437 1.19270 0.99574 0.30836 0.36985 0.30767 1.15965 0.83048 0.89411 0.64722 0.94853 0.99440 0.97019 0.08715 0.20413 0.24341 1.17450 0.81381 0.74398 0.61071 0.80796 0.88485 0.84545 0.13259 0.11064 0.05800 1.17446 0.81391 0.75135 0.55593 0.78466 0.94508 0.83705 0.04479 -0.05155 0.16133 1.17438 0.81388 0.76626 0.38092 0.90143 0.79651 0.87658 -0.09173 0.00571 -0.04144 1.17440 0.81404 0.75812 0.56604 0.85531 0.87414 0.88272 0.08071 0.00640 0.20924 1.17439 0.81406 0.75659 0.53390 0.87705 0.93858 0.79655 0.01289 0.14019 0.18053 1.17440 0.81403 0.76129 0.53963 0.89971 0.93912 0.76932 0.02597 0.14152 0.14441 1.17440 0.81403 0.75981 0.56103 0.84141 0.89992 0.86819 0.12555 0.09357 0.18874 1.17445 0.81410 0.76119 0.54169 0.83838 0.91712 0.83656 0.08079 0.16209 0.09631 1.17442 0.81414 0.75949 0.53676 0.87051 0.88994 0.84262 0.16798 0.04172 0.09715 1.17438 0.81410 0.75508 0.52169 0.89414 0.92109 0.79936 0.08109 0.06661 0.16300 1.17438 0.81409 0.75468 0.53296 0.88117 0.93034 0.80410 0.02219 0.09203 0.20633 1.17453 0.81399 0.75572 0.63648 0.77223 0.95050 0.80367 0.01214 -0.00219 0.18365 0.49910 0.18337 0.50699 0.21199 0.50393 0.18786 0.50466 0.20261 0.51248 0.23418 0.51245 0.23657 0.50956 0.22263 0.50921 0.22027 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 Cl S O O O O N C C C C C C C C C C C C H H H H H H H H -0.029834 0.862807 -0.503690 -0.533863 -0.188558 -0.184943 0.020734 -0.182495 -0.017017 0.417512 -0.221125 -0.224727 -0.209404 -0.326642 -0.222660 -0.194716 -0.190545 -0.212259 -0.100711 0.317526 0.281024 0.308204 0.292733 0.253341 0.250977 0.267808 0.270524 0.00000 -5.59600132e-01 -2.14030227e+00 1.15712956e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4224 -5.4401 2.9411 6.3457 -112.8486 -115.3164 -139.2646 14.8232 -3.0785 -1.2242 9.6279 7.1601 -16.7881 14.8232 -3.0785 -1.2242 -219.5064 -26.2905 12.3442 -44.8639 -52.8458 -1.6271 -57.7270 -5.9778 -11.4243 11.4998 -6215.6600 -1279.7001 -1351.5538 -345.8223 -261.2938 -312.0860 -118.4367 -152.2971 -181.3376 -1099.2876 -1253.5832 -480.8283 -93.8175 -13.9598 -110.7680 0 -1674.4112018 4.375E-9 1.674E-5 7.1581441,5.3233788,-12.4815229,11.0206957,-2.2888216,-0.9101276 C01 [X(C12H8Cl1N1O4S1)] -0.5596001 -2.1403023 1.1571296 @ 0.000007886 -0.000000023 -0.000003100 -0.000040943 -0.000009578 0.000007855 -0.000001008 0.000018252 -0.000009602 -0.000006481 -0.000007121 -0.000004848 -0.000059401 -0.000027688 0.000012376 0.000020877 -0.000023269 -0.000025919 0.000040955 0.000055606 0.000031661 0.000016894 -0.000057282 -0.000013951 0.000006567 -0.000012936 0.000005050 0.000015609 0.000050865 -0.000011210 0.000007580 -0.000000820 0.000004551 -0.000001239 0.000007402 0.000000389 0.000012622 0.000006437 0.000010790 -0.000005952 -0.000003887 0.000003857 -0.000006241 -0.000001383 0.000008124 0.000005764 0.000006497 0.000000307 -0.000000465 -0.000005714 -0.000004806 -0.000008727 0.000004611 -0.000012588 -0.000003659 -0.000002191 -0.000003372 -0.000000425 0.000007147 0.000000632 0.000000081 -0.000003132 -0.000001734 -0.000001178 -0.000001458 -0.000007104 0.000000193 0.000000390 0.000004395 -0.000001618 -0.000002399 0.000013394 -0.000002081 0.000000982 0.000003822 0.000001488 0.000000391 -0.000002823 0.000002900 0.000000299 -0.000006147 289.6506999999998 AuxInfo=1/0/N:16,15,14,11,17,18,12,13,19,9,10,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:27ClSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s7s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000257545 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H8ClNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6506999999998 0 1 AuxInfo=1/0/N:16,15,14,11,17,18,12,13,19,9,10,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:27ClSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s7s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13013.inp" -scrdir="/scratch/" chk=000257545-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 000257545 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 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000136 0.000046 0.061258 0.023405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.500476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1631.2501310557 222 512 222 76 76 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 0 289.6506999999998 AuxInfo=1/0/N:16,15,14,11,17,18,12,13,19,9,10,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:27ClSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s7s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.456824 0.000000 7.157785 1.626281 0.000000 7.009406 1.640000 2.833022 0.000000 6.422650 2.968678 2.916704 4.578335 0.000000 8.472396 4.661907 4.452036 6.125346 2.280613 0.000000 7.520977 3.425182 3.441531 4.901263 1.289144 1.287010 0.000000 7.450423 1.968714 2.944107 2.805077 2.849048 3.664840 2.537678 0.000000 4.567608 1.892821 2.879122 2.806713 3.035072 5.189761 3.950487 3.169339 0.000000 7.908678 3.038156 3.528569 4.166527 2.366047 2.380361 1.482395 1.411318 3.955657 0.000000 8.210606 2.812751 3.968049 2.841096 4.239547 4.813326 3.815617 1.403042 4.053036 2.440544 0.000000 4.098724 2.827020 4.125783 3.071651 4.191208 6.213966 4.967157 3.791566 1.404283 4.720138 4.291836 0.000000 4.101576 2.843152 3.135795 4.010251 2.854920 5.133400 4.056988 4.105614 1.403148 4.543407 5.212436 2.478373 0.000000 9.034836 4.326601 4.840126 5.212013 3.605368 2.766652 2.471809 2.449726 5.266875 1.413678 2.830848 5.859373 5.904449 0.000000 9.286478 4.167991 5.172898 4.223733 5.033695 5.015597 4.295255 2.436287 5.331366 2.814498 1.415143 5.506324 6.426805 2.445053 0.000000 9.663200 4.770932 5.529060 5.231301 4.780617 4.172306 3.772386 2.819855 5.837803 2.439053 2.451585 6.187545 6.719324 1.409160 1.413051 0.000000 2.783890 4.145790 5.264687 4.430293 4.983271 7.057334 5.889277 5.080788 2.414574 5.842620 5.618960 1.412992 2.852520 6.951991 6.750130 7.345936 0.000000 2.786596 4.154488 4.528722 5.119755 3.935531 6.137972 5.153965 5.322085 2.411260 5.707362 6.351153 2.848332 1.412480 6.997518 7.522853 7.804875 2.473090 0.000000 1.817269 4.639989 5.398295 5.264058 4.850360 6.998523 5.941473 5.695697 2.750354 6.238572 6.492302 2.429715 2.431746 7.431918 7.633542 8.051813 1.410513 1.410370 0.000000 8.142448 2.796743 4.084079 2.194185 4.899242 5.769043 4.686901 2.151553 4.029038 3.421638 1.096832 4.072359 5.319242 3.926468 2.203045 3.457647 5.428901 6.415801 6.433670 0.000000 4.970260 2.933572 4.444264 2.662313 4.769237 6.593056 5.327462 3.654639 2.180782 4.770446 3.787290 1.094225 3.462349 5.765578 4.966950 5.842039 2.186926 3.941460 3.430877 3.377464 0.000000 4.977907 2.954863 2.668871 4.333216 2.458785 4.651935 3.704766 4.188929 2.174624 4.432023 5.434487 3.459233 1.093071 5.817864 6.610461 6.770960 3.945225 2.191515 3.435297 5.644197 4.350172 0.000000 9.539550 5.193045 5.511517 6.218235 3.886331 2.401141 2.636169 3.428646 6.010904 2.160410 3.924066 6.674850 6.462254 1.093723 3.449313 2.194540 7.670457 7.495483 8.014087 5.019200 6.684875 6.277021 0.000000 9.983625 4.977063 6.045756 4.716498 6.105765 6.085291 5.389731 3.424859 6.133738 3.909040 2.173814 6.137946 7.319066 3.438431 1.094562 2.180939 7.364354 8.376213 8.367859 2.536469 5.444506 7.568664 4.361211 0.000000 10.599591 5.863028 6.584502 6.262426 5.732012 4.820205 4.640827 3.914210 6.905774 3.430436 3.444232 7.200410 7.772462 2.170386 2.179909 1.094355 8.316643 8.822962 9.037779 4.368381 6.817087 7.817330 2.530955 2.516834 0.000000 2.912677 5.009153 6.242249 5.041609 5.969084 7.954139 6.791488 5.808084 3.415702 6.618697 6.147244 2.183193 3.945604 7.618865 7.195918 7.870083 1.093234 3.458724 2.180501 5.868705 2.532647 5.038352 8.363277 7.688009 8.784247 0.000000 2.916945 5.022117 5.127024 6.084846 4.376208 6.469950 5.638268 6.175105 3.411612 6.404684 7.293694 3.941374 2.180707 7.688501 8.435763 8.609757 3.458618 1.093175 2.180149 7.417107 5.034379 2.537557 8.075185 9.333278 9.611316 4.353795 0.000000 C12H8ClNO4S 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 0 289.6506999999998 AuxInfo=1/0/N:16,15,14,11,17,18,12,13,19,9,10,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:27ClSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s7s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5429188 0.1763517 0.1635683 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= 9591 NPrTT= 48626 LenC2= 8265 LenP2D= 26272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.10D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1673.64737496838 -1673.66109481482 -0.013719846449 -1670.36228857955 3.298806235277 -1673.76894241486 -3.406653835316 -1673.80572904966 -0.036786634801 -1674.25875245978 -0.453023410116 -1674.11517010768 0.143582352097 -1674.35764811602 -0.242478008337 -1674.40480295709 -0.047154841075 -1674.41054757723 -0.005744620137 -1674.41103764516 -0.000490067932 -1674.41117227070 -0.000134625541 -1674.41119375330 -0.000021482593 -1674.41119740987 -0.000003656576 -1674.41120191307 -0.000004503195 -1674.41121847446 -0.000016561392 -1674.41121499183 0.000003482633 -1674.41121901143 -0.000004019606 -1674.41121865299 0.000000358438 -1674.41121917984 -0.000000526849 -1674.41121924828 -0.000000068433 -1674.41121925065 -0.000000002377 -1674.41121925110 -0.000000000442 -1674.41121925124 -0.000000000143 -1674.41121925127 -0.000000000033 -1674.41121925 25 1.668341789287e+03 -7.207090536097e+03 2.233087396503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 402653184 MDV= 96115824 LenX= 96115824 LenY= 96066099 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920870. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.32D-14 1.19D-09 XBig12= 5.86D+02 1.00D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.32D-14 1.19D-09 XBig12= 6.60D+02 8.58D+00. 81 vectors produced by pass 2 Test12= 1.32D-14 1.19D-09 XBig12= 1.57D+00 1.63D-01. 81 vectors produced by pass 3 Test12= 1.32D-14 1.19D-09 XBig12= 2.86D-03 4.10D-03. 77 vectors produced by pass 4 Test12= 1.32D-14 1.19D-09 XBig12= 9.65D-07 7.67D-05. 22 vectors produced by pass 5 Test12= 1.32D-14 1.19D-09 XBig12= 9.09D-11 7.26D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.19D-09 XBig12= 2.40D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 426 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.221 -10.609 178.687 -13.407 18.526 131.577 473.638 -1.610 461.031 -41.165 68.516 292.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1873.500S 2018-02-23T01:41:24.000+01:00 -100.72256 -88.30787 -18.82402 -18.82304 -18.77448 -18.77175 -14.23382 -10.01071 -9.99536 -9.99236 -9.97520 -9.96490 -9.96209 -9.96035 -9.95870 -9.95450 -9.94972 -9.94950 -9.94735 -9.20155 -7.89912 -7.02742 -7.01362 -7.01307 -5.91891 -5.91703 -5.91653 -1.13460 -0.98203 -0.97721 -0.88727 -0.84669 -0.83867 -0.79256 -0.76754 -0.74154 -0.72179 -0.71422 -0.67318 -0.64668 -0.59684 -0.59551 -0.57769 -0.55783 -0.52481 -0.50629 -0.49246 -0.47997 -0.47611 -0.45851 -0.45119 -0.44816 -0.43909 -0.43502 -0.42755 -0.41730 -0.40319 -0.38241 -0.38135 -0.37572 -0.36455 -0.36350 -0.35153 -0.31789 -0.29364 -0.28896 -0.28721 -0.28451 -0.28037 -0.26904 -0.26206 -0.26151 -0.25454 -0.24928 -0.24365 -0.24261 -0.16033 -0.10301 -0.09619 -0.08488 -0.07848 -0.07426 -0.03229 -0.02655 -0.01662 -0.00149 0.04737 0.05596 0.06962 0.09054 0.09368 0.09969 0.11136 0.11905 0.12265 0.13143 0.14379 0.15361 0.16748 0.17933 0.18787 0.19764 0.19870 0.20998 0.22684 0.22861 0.24331 0.25256 0.27368 0.28193 0.28874 0.28916 0.29384 0.30990 0.31218 0.31688 0.31795 0.32643 0.33697 0.33947 0.34810 0.35174 0.35513 0.36002 0.37042 0.37447 0.37843 0.38611 0.39069 0.39716 0.40442 0.41754 0.42528 0.44187 0.44966 0.45942 0.46549 0.47869 0.49295 0.49602 0.53031 0.53232 0.55418 0.56399 0.57123 0.57993 0.58289 0.59829 0.60545 0.60755 0.63009 0.64850 0.65782 0.66572 0.67863 0.67944 0.68725 0.70880 0.72265 0.73516 0.75907 0.76520 0.78046 0.78900 0.82269 0.82726 0.85088 0.85412 0.87708 0.89086 0.91523 0.92126 0.94287 0.94791 0.97028 0.99045 0.99773 1.01176 1.01693 1.02545 1.09593 1.10892 1.12534 1.15637 1.19172 1.20350 1.25353 1.31280 1.34625 1.40869 1.42109 1.44701 1.55713 1.56476 1.74337 5.07148 5.11878 5.18222 5.85593 5.88820 5.89068 7.43570 8.78532 22.21091 22.24868 22.47810 22.49775 22.52587 22.53478 22.59082 22.61381 22.63015 22.65724 22.72884 22.73932 31.32096 41.41546 41.43853 41.45070 41.53918 191.68882 217.68518 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 Cl S O O O O N C C C C C C C C C C C C H H H H H H H H -0.029798 0.862820 -0.503636 -0.533856 -0.188534 -0.184939 0.020763 -0.182649 -0.016895 0.417344 -0.221028 -0.224738 -0.209518 -0.326533 -0.222684 -0.194708 -0.190433 -0.212264 -0.100811 0.317495 0.281006 0.308229 0.292722 0.253374 0.250974 0.267770 0.270529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O O O N C C C C C C C C C C C C -0.029798 0.862820 -0.503636 -0.533856 -0.188534 -0.184939 0.020763 -0.182649 -0.016895 0.417344 0.096467 0.056268 0.098710 -0.033811 0.030690 0.056266 0.077337 0.058264 -0.100811 0.00000 8.52444768e-01 -5.90795746e-01 -2.27090623e+00 2.60221081e+02 -1.06092917e+01 1.78686817e+02 -1.34072562e+01 1.85261798e+01 1.31576855e+02 -9.3073 -2.7752 -0.0015 -0.0013 0.0005 8.1996 23.7065 29.0158 58.0619 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 23.6512 28.9926 58.0549 64.3144 108.8165 126.4165 132.0496 146.3086 174.5886 205.1373 224.6151 241.1144 262.6277 289.4409 302.1558 365.0709 374.6161 389.6393 409.8358 424.9409 427.3267 476.7158 507.2673 520.7742 537.4177 610.7984 621.9717 659.0900 668.4347 696.0965 701.8164 725.9559 789.3396 790.5371 792.7400 821.7319 834.8121 906.4466 927.4660 950.3595 966.0603 979.7015 985.0714 990.6143 1010.8754 1032.6590 1044.8553 1067.0385 1096.0628 1108.2677 1137.4661 1173.6359 1178.0301 1221.4220 1248.4497 1283.5178 1377.7120 1380.1416 1382.9024 1397.0766 1425.7077 1439.2834 1450.9019 1566.0728 1576.6621 1589.5639 1595.5552 3130.0035 3153.5317 3160.1958 3169.1017 3169.9401 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