Gaussian 09 GINC-KIMIK2070 CBGUSER 000155114 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 367.9995999999999 0 1 AuxInfo=1/0/N:20,19,11,16,17,18,10,15,14,12,13,3,4,2,1,9,8,6,7,5/E:(5,6)(8,9)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:29ClClClClSOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s9;s5s10;s5;s6s7s10;s1s12;s2s12;s8s9;s3s15;s4s14;s17s18;s16;s10;s11;s11;s9;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4606.inp" -scrdir="/scratch/" chk=000155114.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155114 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 35 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 14 15 16 17 18 19 20 20 20 14 15 17 18 11 12 13 29 13 16 10 16 24 11 13 21 22 23 14 15 18 17 20 19 19 25 26 27 28 1.7436 1.7436 1.7315 1.7316 1.8214 1.7883 1.3569 0.981 1.2256 1.2282 1.4641 1.374 1.0165 1.5299 1.5173 1.0957 1.0954 1.0954 1.4055 1.4057 1.3948 1.3948 1.5052 1.3949 1.3949 1.0883 1.0935 1.0936 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 10 10 16 9 9 9 11 11 13 5 5 5 10 10 22 5 5 14 6 6 7 1 1 12 2 2 12 8 8 9 3 3 15 4 4 14 17 17 18 16 16 16 26 26 27 5 6 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 20 20 20 12 29 16 24 24 11 13 21 13 21 21 10 22 23 22 23 23 14 15 15 7 10 10 12 18 18 12 17 17 9 20 20 15 19 19 14 19 19 18 25 25 26 27 28 27 28 28 101.2512 111.9151 122.4961 118.1268 119.339 110.0277 107.5309 108.3225 112.2495 110.5736 108.0017 111.9586 108.6932 108.4979 110.0073 109.7254 107.8548 120.738 120.7558 118.5062 122.8183 113.7956 123.3649 120.4068 118.8525 120.7403 120.3875 118.8588 120.7535 126.569 121.8412 111.5811 122.8705 117.1391 119.9904 122.8739 117.1203 120.0057 120.0039 119.9973 119.9988 109.6777 109.5628 110.2678 109.1385 108.6565 109.5154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 29 29 16 16 16 24 24 24 10 10 24 24 9 9 9 13 13 13 21 21 21 9 9 11 11 21 21 5 5 15 15 5 5 14 14 1 1 12 12 2 2 12 12 8 8 8 9 9 9 3 3 15 15 4 4 14 14 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 12 12 13 13 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 19 10 22 23 14 15 7 10 11 13 21 11 13 21 8 20 8 20 5 22 23 5 22 23 5 22 23 6 7 6 7 6 7 1 18 1 18 2 17 2 17 4 19 4 19 3 19 3 19 26 27 28 26 27 28 18 25 18 25 17 25 17 25 179.9975 58.271 -58.7624 -89.9014 89.9986 0.5813 178.955 -90.8791 146.5876 30.0993 86.8594 -35.6739 -152.1622 0.0014 178.9371 -177.7107 1.225 -60.4409 60.5278 179.0301 59.2634 -179.7678 -61.2656 179.9411 -59.0901 59.4121 5.4712 -176.1652 -115.6787 62.6849 122.1697 -59.4667 0.1345 179.9127 -179.7678 0.0104 -0.0482 -179.9022 179.854 0.0 -0.1499 179.768 -179.9315 -0.0136 0.0887 -179.8634 179.9448 -0.0073 -9.9003 109.8748 -129.5182 171.1058 -69.1191 51.4879 -179.9506 0.0226 0.0042 179.9775 179.9287 -0.0446 0.0062 -179.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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= 12561 NPrTT= 60473 LenC2= 10028 LenP2D= 29743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.17D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00361 0.00414 0.00513 0.00754 0.01196 0.01627 0.01831 0.02012 0.02066 0.02119 0.02145 0.02155 0.02157 0.02158 0.02186 0.02316 0.03245 0.03930 0.04240 0.04691 0.05156 0.05667 0.05901 0.06398 0.06969 0.07532 0.10923 0.13908 0.15411 0.15977 0.16005 0.16155 0.16245 0.16338 0.17447 0.18634 0.19348 0.22046 0.22443 0.23600 0.24042 0.24652 0.24960 0.25012 0.25033 0.25083 0.25431 0.25593 0.26342 0.26634 0.28170 0.29156 0.29468 0.30984 0.31219 0.32075 0.32350 0.33420 0.33776 0.34170 0.34339 0.34367 0.34429 0.34627 0.35014 0.35414 0.36190 0.37589 0.42568 0.43514 0.45005 0.46433 0.46464 0.46789 0.48800 0.49366 0.51402 0.51970 0.88125 0.92819 RFO step: Lambda=-1.71130492D-07. 1 2 3 0.00117663 0.00000143 0.00000000 0.00000129 0.00000046 0.00000046 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 D59 D60 D61 D62 3.41156 3.41473 3.41546 3.41388 3.60381 3.47194 2.64072 1.88033 2.35710 2.40246 2.76687 2.61979 1.92926 2.92710 2.88600 2.10188 2.07938 2.07782 2.68880 2.68803 2.66871 2.66884 2.87676 2.65613 2.65698 2.06392 2.08509 2.08578 2.08481 1.77126 1.91544 2.09546 2.05999 2.12432 1.97544 1.96360 1.88061 1.92272 1.83631 1.87753 1.95429 1.85630 1.89413 1.90446 1.93328 1.91981 2.12199 2.09760 2.06142 2.14420 1.96582 2.17316 2.09728 2.08047 2.10526 2.10054 2.07773 2.10491 2.11263 2.14488 2.02567 2.12046 2.05488 2.10780 2.11990 2.05617 2.10705 2.07955 2.10210 2.10153 1.90191 1.90529 1.98077 1.87001 1.90288 1.89981 -1.82227 2.38205 0.31715 -1.15517 2.05853 -0.05010 3.08765 -1.33294 2.75661 0.68992 1.89583 -0.29781 -2.36450 0.03292 -3.11284 3.08405 -0.06171 -1.05518 0.99506 3.11101 1.16019 -3.07275 -0.95680 -3.10416 -1.05392 1.06203 -0.09904 3.03863 -2.32100 0.81667 1.96945 -1.17606 0.02001 -3.10162 3.09094 -0.03069 -0.05184 3.09055 -3.12379 0.01860 0.02859 -3.10013 -3.13278 0.02169 -0.00674 -3.13798 3.13407 0.00282 -0.97701 1.05995 -3.10087 2.16883 -2.07740 0.04498 3.13907 0.00139 -0.01249 3.13301 -3.12888 0.00881 0.00030 3.13799 0.00001 0.00002 0.00000 -0.00001 0.00014 -0.00002 -0.00004 0.00002 0.00004 -0.00011 -0.00001 0.00008 0.00000 -0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00011 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00005 -0.00007 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00011 -0.00001 0.00002 0.00001 0.00051 -0.00012 -0.00012 -0.00001 0.00002 -0.00012 -0.00016 0.00017 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00006 -0.00004 -0.00011 0.00003 0.00002 -0.00001 -0.00002 -0.00010 0.00003 0.00004 -0.00012 -0.00002 -0.00005 0.00014 -0.00016 -0.00002 0.00008 -0.00005 -0.00014 -0.00009 0.00025 -0.00026 -0.00004 -0.00026 0.00022 0.00015 0.00019 0.00000 0.00011 -0.00010 0.00001 0.00003 -0.00004 -0.00009 0.00002 0.00007 0.00001 -0.00005 0.00004 -0.00007 0.00027 -0.00021 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00005 -0.00001 0.00025 -0.00029 0.00023 0.00004 -0.00019 -0.00048 -0.00057 -0.00064 0.00007 -0.00010 -0.00023 -0.00025 -0.00125 -0.00109 -0.00141 -0.00032 -0.00017 -0.00049 0.00036 -0.00024 -0.00058 -0.00119 -0.00021 -0.00028 0.00019 -0.00025 -0.00031 0.00016 -0.00008 -0.00014 0.00033 -0.00042 -0.00044 -0.00033 -0.00036 -0.00028 -0.00031 -0.00028 -0.00024 -0.00010 -0.00006 0.00015 0.00024 -0.00003 0.00007 0.00007 0.00007 0.00003 0.00003 0.00006 0.00006 -0.00003 -0.00003 0.00597 0.00639 0.00613 0.00659 0.00701 0.00675 -0.00001 -0.00007 -0.00001 -0.00007 0.00000 0.00006 0.00001 0.00007 0.00002 0.00011 0.00001 -0.00002 0.00046 -0.00009 -0.00005 0.00004 0.00006 -0.00008 0.00003 0.00013 0.00000 -0.00020 -0.00008 0.00006 0.00001 -0.00003 0.00002 -0.00004 0.00004 0.00001 -0.00006 0.00002 0.00004 0.00003 0.00009 0.00000 -0.00002 0.00033 0.00003 -0.00005 0.00008 -0.00004 -0.00011 0.00010 -0.00016 0.00009 0.00003 0.00005 -0.00009 -0.00018 -0.00019 0.00022 0.00021 0.00002 0.00003 -0.00001 -0.00005 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00012 0.00007 0.00005 0.00008 0.00010 -0.00018 -0.00004 0.00004 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00019 -0.00008 -0.00017 0.00003 0.00000 0.00004 0.00060 0.00050 0.00067 0.00011 0.00075 0.00020 0.00024 -0.00042 -0.00053 -0.00055 -0.00036 -0.00048 -0.00049 0.00010 0.00079 0.00005 0.00074 -0.00027 -0.00041 -0.00011 -0.00015 -0.00028 0.00002 -0.00003 -0.00017 0.00013 -0.00009 -0.00005 -0.00010 -0.00005 -0.00020 -0.00015 0.00014 0.00048 -0.00049 -0.00015 -0.00015 -0.00033 0.00047 0.00028 -0.00001 0.00024 -0.00034 -0.00010 -0.00027 -0.00036 -0.00008 -0.00018 -0.00176 -0.00165 -0.00178 -0.00246 -0.00236 -0.00248 -0.00016 0.00009 -0.00007 0.00019 0.00044 0.00019 0.00021 -0.00005 0.00013 0.00010 0.00003 0.00000 0.00098 -0.00021 -0.00017 0.00004 0.00008 -0.00020 -0.00012 0.00030 -0.00001 -0.00024 -0.00009 0.00006 -0.00002 -0.00007 0.00000 0.00003 0.00000 -0.00010 -0.00004 0.00004 0.00002 0.00001 -0.00002 0.00003 0.00002 0.00022 0.00002 -0.00010 0.00022 -0.00020 -0.00014 0.00018 -0.00022 -0.00006 -0.00006 0.00029 -0.00035 -0.00022 -0.00045 0.00043 0.00037 0.00020 0.00002 0.00010 -0.00015 0.00001 0.00001 -0.00002 -0.00010 -0.00001 0.00011 -0.00012 0.00003 0.00009 0.00001 0.00037 -0.00039 -0.00005 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00008 0.00000 0.00008 0.00018 0.00017 -0.00046 0.00027 0.00004 -0.00015 0.00012 -0.00008 0.00003 0.00018 0.00065 -0.00004 -0.00001 -0.00166 -0.00163 -0.00196 -0.00069 -0.00065 -0.00098 0.00046 0.00055 -0.00053 -0.00044 -0.00048 -0.00069 0.00008 -0.00039 -0.00059 0.00018 -0.00011 -0.00031 0.00046 -0.00051 -0.00049 -0.00043 -0.00041 -0.00048 -0.00046 -0.00014 0.00024 -0.00059 -0.00021 0.00000 -0.00010 0.00045 0.00035 0.00007 0.00031 -0.00031 -0.00007 -0.00020 -0.00031 -0.00011 -0.00021 0.00422 0.00473 0.00435 0.00413 0.00465 0.00427 -0.00017 0.00002 -0.00008 0.00012 0.00045 0.00025 0.00022 0.00002 3.41169 3.41483 3.41550 3.41387 3.60478 3.47173 2.64054 1.88037 2.35718 2.40226 2.76675 2.62009 1.92926 2.92686 2.88591 2.10194 2.07936 2.07776 2.68880 2.68806 2.66871 2.66874 2.87672 2.65617 2.65700 2.06393 2.08508 2.08581 2.08483 1.77148 1.91546 2.09536 2.06021 2.12412 1.97530 1.96378 1.88039 1.92266 1.83624 1.87783 1.95394 1.85609 1.89368 1.90490 1.93365 1.92002 2.12202 2.09770 2.06127 2.14420 1.96583 2.17315 2.09718 2.08046 2.10537 2.10043 2.07776 2.10500 2.11265 2.14525 2.02528 2.12041 2.05489 2.10784 2.11992 2.05616 2.10703 2.07947 2.10210 2.10161 1.90209 1.90546 1.98031 1.87028 1.90292 1.89966 -1.82215 2.38197 0.31718 -1.15499 2.05918 -0.05013 3.08763 -1.33460 2.75498 0.68797 1.89514 -0.29846 -2.36548 0.03338 -3.11229 3.08352 -0.06216 -1.05566 0.99438 3.11109 1.15980 -3.07334 -0.95663 -3.10427 -1.05423 1.06249 -0.09956 3.03814 -2.32143 0.81626 1.96897 -1.17653 0.01987 -3.10138 3.09035 -0.03090 -0.05184 3.09045 -3.12335 0.01895 0.02865 -3.09983 -3.13309 0.02162 -0.00694 -3.13829 3.13396 0.00261 -0.97280 1.06468 -3.09652 2.17296 -2.07275 0.04924 3.13890 0.00141 -0.01257 3.13313 -3.12843 0.00906 0.00052 3.13801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000024 0.004935 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.091758e-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 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 14 15 16 17 18 19 20 20 20 14 15 17 18 11 12 13 29 13 16 10 16 24 11 13 21 22 23 14 15 18 17 20 19 19 25 26 27 28 1.8053 1.807 1.8074 1.8065 1.9071 1.8373 1.3974 0.995 1.2473 1.2713 1.4642 1.3863 1.0209 1.549 1.5272 1.1123 1.1004 1.0995 1.4229 1.4224 1.4122 1.4123 1.5223 1.4056 1.406 1.0922 1.1034 1.1037 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 13 10 10 16 9 9 9 11 11 13 5 5 5 10 10 22 5 5 14 6 6 7 1 1 12 2 2 12 8 8 9 3 3 15 4 4 14 17 17 18 16 16 16 26 26 27 5 6 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 20 20 20 12 29 16 24 24 11 13 21 13 21 21 10 22 23 22 23 23 14 15 15 7 10 10 12 18 18 12 17 17 9 20 20 15 19 19 14 19 19 18 25 25 26 27 28 27 28 28 101.4857 109.7468 120.0608 118.0289 121.7147 113.1843 112.5059 107.7508 110.1635 105.2127 107.5747 111.9728 106.3583 108.5259 109.1177 110.7688 109.9972 121.5812 120.1836 118.1107 122.8534 112.633 124.5132 120.1655 119.202 120.6228 120.3522 119.0453 120.6025 121.045 122.8924 116.0622 121.4935 117.736 120.768 121.4613 117.8099 120.7249 119.1492 120.4413 120.409 108.9713 109.165 113.49 107.1435 109.027 108.8514 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 11 11 29 29 16 16 16 24 24 24 10 10 24 24 9 9 9 13 13 13 21 21 21 9 9 11 11 21 21 5 5 15 15 5 5 14 14 1 1 12 12 2 2 12 12 8 8 8 9 9 9 3 3 15 15 4 4 14 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 11 11 11 12 12 13 13 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 10 22 23 14 15 7 10 11 13 21 11 13 21 8 20 8 20 5 22 23 5 22 23 5 22 23 6 7 6 7 6 7 1 18 1 18 2 17 2 17 4 19 4 19 3 19 3 19 26 27 28 26 27 28 18 25 18 25 17 25 17 -104.4084 136.4813 18.1714 -66.1866 117.945 -2.8704 176.9091 -76.3718 157.942 39.5296 108.6228 -17.0634 -135.4758 1.886 -178.3527 176.7028 -3.5359 -60.4572 57.013 178.2477 66.4742 -176.0556 -54.8209 -177.8551 -60.3849 60.8498 -5.6747 174.1006 -132.9837 46.7915 112.8412 -67.3835 1.1466 -177.7096 177.0977 -1.7585 -2.9703 177.0754 -178.9801 1.0655 1.6379 -177.6246 -179.495 1.2425 -0.3861 -179.7932 179.5689 0.1618 -55.9787 60.7305 -177.6666 124.2648 -119.026 2.5769 179.8555 0.0796 -0.7157 179.5084 -179.2714 0.5046 0.0174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.9995999999999 AuxInfo=1/0/N:20,19,11,16,17,18,10,15,14,12,13,3,4,2,1,9,8,6,7,5/E:(5,6)(8,9)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:29ClClClClSOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s9;s5s10;s5;s6s7s10;s1s12;s2s12;s8s9;s3s15;s4s14;s17s18;s16;s10;s11;s11;s9;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.470269 0.000000 6.262715 3.176917 0.000000 3.176951 6.262449 5.324605 0.000000 3.202234 3.202335 5.525332 5.525141 0.000000 6.298098 5.466217 8.499482 9.042561 3.606707 0.000000 6.708671 4.382319 7.382098 8.922784 3.764307 2.268455 0.000000 5.167931 7.406355 9.439878 7.856648 4.798136 4.645818 5.169762 0.000000 4.663068 5.904217 8.407683 7.611027 3.132131 2.513750 3.574635 2.325387 0.000000 4.914441 4.917647 7.500280 7.498720 2.782441 2.409352 2.418610 2.903043 1.464149 0.000000 3.837448 3.840785 6.105343 6.103793 1.821422 3.472917 3.065733 3.566179 2.453247 1.529853 0.000000 2.737978 2.737818 4.050974 4.050884 1.788306 5.345139 5.062988 5.857713 4.676400 4.193745 2.790460 0.000000 5.958750 4.724924 7.681662 8.476057 3.187434 1.356935 1.225560 4.232268 2.405072 1.517322 2.529936 4.743569 0.000000 1.743635 4.031824 4.520058 2.750612 2.782601 6.343785 6.260649 5.990779 5.203398 4.979348 3.582549 1.405516 5.799089 0.000000 4.032054 1.743604 2.750441 4.519808 2.782971 5.993651 5.272520 6.951048 5.733075 4.980607 3.583904 1.405669 5.273299 2.416028 0.000000 4.827334 7.016037 9.261365 7.781348 4.160662 3.771923 4.753940 1.228240 1.374015 2.488626 3.300390 5.465541 3.647999 5.696648 6.625650 0.000000 4.533320 2.707973 1.731487 3.982746 4.084601 7.382697 6.571013 7.972067 6.979366 6.238722 4.771524 2.434417 6.623621 2.789908 1.394775 7.754456 0.000000 2.707949 4.532965 3.982835 1.731586 4.084270 7.669671 7.387477 7.150332 6.551258 6.237750 4.770523 2.434162 7.049420 1.394819 2.789573 6.977441 2.416029 0.000000 4.010954 4.010866 2.673415 2.673222 4.599099 8.121210 7.521046 8.059672 7.330515 6.780337 5.265353 2.810794 7.403759 2.415999 2.415793 7.907188 1.394878 1.394857 0.000000 5.160425 8.019809 10.237152 8.253479 4.936588 4.428084 5.896705 2.392651 2.382199 3.782524 4.524168 6.263556 4.703847 6.335527 7.535573 1.505177 8.649584 7.626898 8.689458 0.000000 5.579794 5.582933 8.026699 8.025311 3.756470 3.127574 2.729574 2.587026 2.086384 1.095718 2.172367 4.962670 2.128491 5.665890 5.666952 2.612526 6.837314 6.836500 7.352580 4.061696 0.000000 3.288658 4.527928 6.319053 5.523530 2.407567 4.346385 4.071248 3.121483 2.710652 2.164962 1.095396 2.931941 3.474011 3.292348 3.887821 3.106583 4.871798 4.411251 5.089794 4.321741 2.503919 0.000000 4.528730 3.289928 5.527140 6.323369 2.404871 3.958423 2.861862 4.339414 3.399493 2.161357 1.095370 2.933484 2.786418 3.890467 3.294710 4.243464 4.414948 4.875725 5.094164 5.552448 2.501683 1.770734 0.000000 4.744766 5.935408 8.543720 7.785780 3.059311 2.165269 3.775804 3.207032 1.016485 2.140141 2.969148 4.743727 2.559611 5.313641 5.818360 2.071189 7.109640 6.702856 7.488917 2.479581 2.961195 3.371148 3.928795 0.000000 4.863870 4.863901 2.793639 2.793271 5.687420 9.201734 8.531427 9.003566 8.385549 7.823384 6.299641 3.899115 8.459901 3.402281 3.402113 8.911074 2.155940 2.155937 1.088321 9.684713 8.348486 6.070389 6.075209 8.563237 0.000000 5.756564 8.957503 11.050821 8.734018 5.898095 5.409261 6.771539 2.527743 3.309184 4.605801 5.334549 7.107128 5.614874 7.048760 8.395628 2.137693 9.443848 8.269536 9.387998 1.093493 4.685158 4.980469 6.324876 3.544521 10.341325 0.000000 4.395962 7.775395 9.824012 7.515005 4.591158 4.738353 6.245244 3.037905 2.721184 4.103951 4.525499 5.785495 5.044307 5.711992 7.127098 2.136348 8.179455 6.981018 8.116151 1.093641 4.581679 4.265824 5.609742 2.606346 9.091716 1.782113 0.000000 5.930669 8.293658 10.732808 9.081787 5.271865 4.053700 5.813508 3.148967 2.600475 4.020809 4.984859 6.779382 4.610485 7.006796 7.996411 2.145460 9.195259 8.348983 9.350579 1.093928 4.357162 4.998487 5.983637 2.402606 10.379484 1.776997 1.786629 0.000000 7.098486 5.642743 8.775116 9.749665 4.235565 0.980993 2.390325 5.591336 3.494040 3.276571 4.248063 5.917119 1.948659 7.016224 6.406168 4.733515 7.797358 8.305838 8.647124 5.323147 3.920487 5.198488 4.578097 3.087171 9.716553 6.295949 5.627811 4.841713 0.000000 0.2995992 0.1435196 0.1032431 -18.83957 -18.78437 -18.73669 -14.02889 -10.05990 -10.00252 -10.00187 -10.00181 -9.99891 -9.99870 -9.98404 -9.98206 -9.95533 -9.94724 -9.89487 -9.21551 -9.21531 -9.21382 -9.21200 -7.70962 -7.04137 -7.04117 -7.03976 -7.03797 -7.02732 -7.02713 -7.02647 -7.02626 -7.02585 -7.02460 -7.02404 -7.02274 -5.73353 -5.72783 -5.71718 -1.06243 -0.97294 -0.96972 -0.89154 -0.87158 -0.86017 -0.83203 -0.81639 -0.78248 -0.76789 -0.73071 -0.69241 -0.67859 -0.66229 -0.63719 -0.59439 -0.56811 -0.56038 -0.54541 -0.50893 -0.50293 -0.49052 -0.46582 -0.44478 -0.43481 -0.43303 -0.43129 -0.42648 -0.41962 -0.41338 -0.40874 -0.39760 -0.39326 -0.38722 -0.37314 -0.37058 -0.36601 -0.34891 -0.34645 -0.34440 -0.32442 -0.32072 -0.31905 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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1.00476 0.98534 0.41345 0.15326 0.15357 1.17428 0.81408 0.73531 0.58717 0.88009 0.81385 0.93632 0.04979 0.00038 0.19469 1.17426 0.81410 0.72007 0.77460 0.85519 0.98322 0.84367 0.09141 0.32837 0.09509 1.17430 0.81394 0.73258 0.56302 0.87455 0.90429 0.83913 0.01798 -0.04243 0.20227 1.17457 0.81392 0.80829 0.21208 0.74728 0.92884 0.78956 0.14732 0.11347 0.09760 1.17435 0.81383 0.73958 0.68830 0.87845 0.86290 0.85373 -0.09504 -0.00103 0.21739 1.17435 0.81383 0.73944 0.69005 0.91723 0.82108 0.85680 -0.10563 0.01220 0.21792 1.17450 0.81422 0.79600 0.19101 0.76775 0.85082 0.89216 0.13900 0.10114 0.05277 1.17432 0.81391 0.74506 0.61227 0.87877 0.87720 0.85499 -0.08102 0.01557 0.21786 1.17432 0.81391 0.74508 0.61241 0.91990 0.83008 0.86108 -0.05746 -0.01081 0.22152 1.17433 0.81399 0.75251 0.51199 0.94523 0.89473 0.79593 0.17445 -0.05328 0.19950 1.17415 0.81427 0.72722 0.70782 0.92582 0.92185 0.91458 0.20510 0.20769 0.20725 0.50594 0.16997 0.50957 0.17279 0.51001 0.18295 0.48995 0.15528 0.50831 0.20142 0.50820 0.22978 0.50933 0.24700 0.51124 0.25890 0.47245 0.13009 -0.1532 -0.5308 2.9146 2.9665 -139.0920 -158.9346 -151.2699 -8.1288 17.0873 0.4176 10.6735 -9.1691 -1.5044 -8.1288 17.0873 0.4176 189.6439 -5.3182 -13.8748 80.1943 -29.3710 47.1759 66.2384 -25.5439 28.0163 5.6008 -8004.1182 -3584.1947 -536.0775 -231.7210 199.8731 -38.6916 -97.6932 -32.4639 -39.3138 -1950.4456 -1507.2902 -681.7411 -1.9958 109.7048 -92.3681 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 0 367.9995999999999 AuxInfo=1/0/N:20,19,11,16,17,18,10,15,14,12,13,3,4,2,1,9,8,6,7,5/E:(5,6)(8,9)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:29ClClClClSOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s9;s5s10;s5;s6s7s10;s1s12;s2s12;s8s9;s3s15;s4s14;s17s18;s16;s10;s11;s11;s9;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.604990 0.000000 6.422828 3.234016 0.000000 3.236390 6.425183 5.495748 0.000000 3.292367 3.260424 5.635200 5.656195 0.000000 6.438431 3.572945 5.953263 7.949265 3.970099 0.000000 4.971991 3.903498 5.273290 6.056238 3.730303 2.323726 0.000000 6.175909 6.890589 9.549094 9.039335 4.509829 4.751593 5.170471 0.000000 5.844124 4.803749 7.630247 8.295648 3.263653 2.629424 3.668837 2.314316 0.000000 4.859866 4.535970 6.920582 7.109904 2.871696 2.434676 2.459026 2.781369 1.464164 0.000000 3.384269 4.491427 6.645803 5.952005 1.907053 3.617901 2.963990 3.220000 2.515701 1.548953 0.000000 2.804503 2.808248 4.139801 4.139186 1.837271 4.416470 3.450943 6.012101 4.650417 3.837803 2.899618 0.000000 5.267776 3.758637 5.846923 6.867288 3.307121 1.397407 1.247322 4.237995 2.487566 1.527206 2.522388 3.635914 0.000000 1.805322 4.117723 4.619104 2.814439 2.852751 5.547278 4.093037 6.631875 5.649705 4.639115 3.450662 1.422852 4.544166 0.000000 4.113814 1.806995 2.815692 4.619049 2.833166 4.289246 3.572061 6.937953 5.212379 4.504782 3.969375 1.422446 3.851821 2.440311 0.000000 6.415804 6.084693 8.950649 9.159978 4.116902 3.942197 4.871360 1.271326 1.386335 2.469666 3.213422 5.695619 3.754106 6.560339 6.427022 0.000000 4.616545 2.781690 1.807385 4.072846 4.153450 5.314435 4.272298 8.202203 6.519630 5.678061 5.126018 2.462379 4.856427 2.812200 1.412292 7.754678 0.000000 2.782321 4.619617 4.073053 1.806547 4.167149 6.360040 4.703587 7.941871 6.867402 5.777935 4.733576 2.462916 5.410399 1.412219 2.812968 7.860657 2.424393 0.000000 4.101056 4.101435 2.758052 2.758718 4.691668 6.268495 4.790824 8.651240 7.250868 6.232617 5.447954 2.855515 5.552905 2.449525 2.449726 8.394591 1.405566 1.406011 0.000000 7.672667 6.730377 9.806329 10.453101 5.084769 4.734698 6.118273 2.456778 2.468562 3.836233 4.579834 6.768192 4.916009 7.758637 7.371174 1.522316 8.747917 9.071790 9.519078 0.000000 5.248603 5.572136 7.749102 7.494510 3.820742 3.100576 2.818911 2.508018 2.091392 1.112265 2.130856 4.680904 2.143666 5.261184 5.416669 2.615280 6.484592 6.348059 6.898032 4.075134 0.000000 3.548568 5.412947 7.646391 6.475025 2.455539 4.477908 3.992177 2.641694 2.747309 2.174044 1.100360 3.712728 3.470300 4.090634 4.903841 2.944873 6.070357 5.435370 6.300379 4.290135 2.444434 0.000000 2.823014 4.763070 6.397531 5.123763 2.485624 4.043923 2.693864 4.011328 3.458502 2.194560 1.099537 2.763676 2.737057 2.923166 3.876246 4.175704 4.801539 4.069418 4.887728 5.605310 2.471842 1.802020 0.000000 6.376281 4.312413 7.294392 8.637626 3.456998 2.217134 3.833622 3.237120 1.020923 2.142644 3.190694 4.758352 2.600969 5.931097 5.063072 2.110040 6.379884 7.080101 7.281266 2.640311 2.916788 3.583961 4.110205 0.000000 4.955339 4.954953 2.876377 2.877452 5.783789 7.150816 5.607360 9.691302 8.288206 7.235036 6.488944 3.947681 6.468615 3.439816 3.440117 9.449646 2.173486 2.173544 1.092181 10.584750 7.852748 7.341508 5.864356 8.301823 0.000000 8.523639 7.666147 10.698460 11.303015 6.082089 5.307372 6.709197 2.755753 3.209920 4.475643 5.362433 7.717490 5.523344 8.666689 8.315501 2.151050 9.667057 9.964953 10.422553 1.103382 4.480554 5.035282 6.317922 3.422443 11.474937 0.000000 7.685621 7.136133 10.239951 10.618695 5.206364 5.587195 6.829289 2.787341 3.180667 4.468515 4.889861 6.995775 5.664831 7.927721 7.701238 2.153815 9.102083 9.291791 9.822950 1.103747 4.754467 4.416629 5.945841 3.401675 10.907615 1.775858 0.000000 7.997838 6.229620 9.382613 10.608081 5.101691 4.372247 6.084956 3.370073 2.582214 4.045328 4.894830 6.713257 4.843050 7.847174 7.117638 2.207580 8.491091 9.104935 9.397604 1.103236 4.483976 4.815529 5.936586 2.306171 10.447350 1.796744 1.795075 0.000000 6.848619 3.427249 5.423524 7.967267 4.541653 0.995029 2.413334 5.728295 3.620431 3.299824 4.347934 4.635130 1.970382 5.745660 4.222923 4.936637 5.047230 6.360967 6.065980 5.685170 3.911432 5.296105 4.609550 3.151725 6.849895 6.234933 6.541540 5.245408 0.000000 0.3133368 0.1455278 0.1124436 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= 236 236 236 236 236 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 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= 12561 NPrTT= 60473 LenC2= 10089 LenP2D= 29948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.89D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 238 238 238 238 238 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2941.58642796187 -2940.98495454008 0.601473421797 -2941.65577821058 -0.670823670502 -2941.79859578860 -0.142817578023 -2941.94315716217 -0.144561373569 -2941.97026953214 -0.027112369969 -2941.97561597262 -0.005346440485 -2941.97634060712 -0.000724634498 -2941.97640281069 -0.000062203572 -2941.97640927912 -0.000006468424 -2941.97641049875 -0.000001219635 -2941.97660196494 -0.000191466191 -2941.97660465171 -0.000002686766 -2941.97660312693 0.000001524781 -2941.97660495327 -0.000001826346 -2941.97660500511 -0.000000051840 -2941.97660500695 -0.000000001835 -2941.97660500690 0.000000000045 -2941.97660500699 -0.000000000088 -2941.97660500700 -0.000000000012 -2941.97660501 20 2.933973645797e+03 -1.154207883703e+04 3.376741998539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221396 IEndB= 221396 NGot= 402653184 MDV= 402515251 LenX= 402515251 LenY= 402448246 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.02730530e-02 -2.08836137e-01 1.14671040e+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 28 29 17 17 17 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.017904189 0.022330921 0.005176211 0.009714391 -0.026795655 0.000988891 -0.021188026 -0.027465082 -0.006968512 -0.011105243 0.033527608 -0.001745770 0.009714968 -0.004458519 0.038324385 0.013240092 0.013381114 0.022802478 -0.008828684 -0.033065950 -0.015552234 -0.005221259 0.001133332 -0.056565780 -0.002515683 -0.000357404 -0.010974222 0.009190549 0.013874434 0.025480576 -0.003883162 -0.004698435 -0.033956247 -0.002342147 0.000563787 -0.006439546 -0.010318151 0.007397026 -0.013475404 -0.002146253 -0.005192090 -0.000476218 -0.000270033 0.004836060 0.000550965 0.004700029 0.002903121 0.045640162 0.003174997 0.020428724 0.002350342 -0.003433781 -0.020212881 -0.001182548 -0.004290195 0.000730497 -0.001248164 0.006506049 0.006281421 0.003793277 -0.001577892 0.001574842 -0.007296014 0.003569431 0.004765353 -0.002255560 -0.001661018 -0.005257639 -0.003222698 0.001900406 -0.002104659 0.002230156 -0.003011939 0.000596890 -0.000763775 0.001032200 0.003347792 -0.001678514 -0.003636717 0.003866967 0.006104299 0.004009439 -0.001387885 0.006901067 0.000773443 -0.010543687 0.003458395 0.056565780 0.014169191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2942.00438647708 -2942.00443651929 -0.000050042205 -2942.00443580759 0.000000711701 -2942.00494436679 -0.000508559209 -2942.00494643312 -0.000002066326 -2942.00494515165 0.000001281474 -2942.00494664957 -0.000001497923 -2942.00494669106 -0.000000041488 -2942.00494669307 -0.000000002012 -2942.00494669325 -0.000000000176 -2942.00494669325 -0.000000000002 -2942.00494669326 -0.000000000013 -2942.00494669 12 2.932558162233e+03 -1.156894030581e+04 3.391187465083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221396 IEndB= 221396 NGot= 402653184 MDV= 402515251 LenX= 402515251 LenY= 402448246 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733667 -100.732435 -100.731674 -100.730664 -88.112595 -18.839627 -18.792749 -18.741639 -14.042343 -10.066301 -10.013925 -10.008376 -10.007530 -10.005915 -10.005685 -9.989135 -9.986184 -9.959448 -9.951053 -9.911167 -9.212589 -9.211341 -9.210569 -9.209544 -7.713269 -7.038864 -7.037644 -7.036870 -7.035867 -7.024730 -7.023579 -7.023382 -7.022449 -7.022384 -7.021805 -7.021421 -7.020758 -5.737124 -5.731800 -5.721628 -1.045434 -0.965704 -0.957502 -0.873230 -0.864950 -0.837266 -0.812276 -0.797550 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0.466755 0.479867 0.486499 0.492897 0.493842 0.502877 0.521911 0.540801 0.550639 0.562639 0.569668 0.578190 0.591709 0.613051 0.618010 0.632576 0.638143 0.641265 0.649784 0.658786 0.660809 0.668828 0.679832 0.698412 0.714680 0.724876 0.735166 0.746302 0.762196 0.771743 0.775903 0.794112 0.808911 0.812832 0.830398 0.847002 0.855370 0.874072 0.878960 0.888680 0.916917 0.934465 0.943090 0.947798 0.970209 0.998351 1.009119 1.013629 1.039313 1.062583 1.102705 1.108053 1.120400 1.157025 1.162573 1.182704 1.191485 1.223395 1.240101 1.266542 1.335784 1.463303 1.625675 1.666938 1.693054 5.129680 5.167548 5.220201 5.834235 5.837874 5.844937 5.849432 5.864137 5.878278 5.880083 5.888016 5.895182 5.899609 5.945953 5.969912 7.461164 8.691361 8.790050 8.906965 8.920868 22.203427 22.353863 22.404083 22.485353 22.529954 22.550018 22.600998 22.609254 22.620651 22.634855 22.750622 31.471455 41.438048 41.520873 41.542810 191.722092 217.572492 217.693951 217.815982 217.842650 137.016810 137.016792 137.016849 137.016847 121.096105 29.115926 29.116682 29.117807 22.045138 15.956925 15.958923 15.955623 15.955642 15.955613 15.955563 15.955655 15.957753 15.953711 15.956411 15.955180 21.398296 21.398319 21.398271 21.398291 18.393280 20.478558 20.478570 20.478559 20.478561 20.497486 20.498551 20.497661 20.497937 20.498457 20.498274 20.497959 20.498315 17.452762 17.461146 17.473998 2.509480 2.845205 2.418536 1.843979 2.114650 2.401452 2.495939 2.920162 2.554985 1.941727 2.079244 1.822108 2.503928 1.689064 1.727297 1.774352 2.099085 1.919135 1.715143 1.507623 1.382430 1.804465 1.294561 2.280085 2.177709 1.574016 2.166924 1.586078 1.472204 1.210196 1.368404 1.464090 1.611201 2.198121 1.730679 1.528340 1.657691 1.801283 2.186742 1.732298 1.693178 1.998116 2.263332 2.347136 2.167060 2.308820 2.340164 2.513624 2.399149 2.324975 1.986185 2.030390 2.080290 2.052447 2.314396 1.946399 2.293486 1.840763 2.291712 2.770271 2.117766 2.988166 2.138120 1.836235 2.484094 2.777404 1.954779 1.390386 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13.862462 13.884692 16.518481 16.518592 16.522521 16.518164 16.575167 16.563798 16.525969 16.513570 16.583298 16.572994 16.523605 16.487863 29.792466 34.784604 34.863844 34.903384 34.941362 57.405761 57.406838 57.406092 57.406900 57.407348 57.404329 57.385902 57.384438 57.395083 57.394110 57.384862 80.074343 105.851939 105.841507 105.846265 495.301045 561.801225 561.935439 562.068351 562.098072 2.932558162233D+03 PT8887.400S 2017-08-31T23:19:08.000+02:00 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 Cl Cl Cl S O O O N C C C C C C C C C C C H H H H H H H H H 0.068935 0.078093 0.053964 0.053718 0.298832 -0.415057 -0.201870 -0.243263 -0.358462 -0.185960 -0.679977 -0.079622 0.167066 -0.132468 -0.137266 0.220618 -0.108927 -0.110028 -0.209381 -0.805756 0.324094 0.317642 0.307038 0.354768 0.290264 0.262019 0.243671 0.229857 0.397458 0.00000 -18.83963 -18.79275 -18.74164 -14.04234 -10.06630 -10.01393 -10.00838 -10.00753 -10.00592 -10.00568 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41.54281 191.72209 217.57249 217.69395 217.81598 217.84265 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73367 -100.73243 -100.73167 -100.73066 -88.11259 -18.83963 -18.79275 -18.74164 -14.04234 -10.06630 -10.01393 -10.00838 -10.00753 -10.00592 -10.00568 -9.98914 -9.98618 -9.95945 -9.95105 -9.91117 -9.21259 -9.21134 -9.21057 -9.20954 -7.71327 -7.03886 -7.03764 -7.03687 -7.03587 -7.02473 -7.02358 -7.02338 -7.02245 -7.02238 -7.02181 -7.02142 -7.02076 -5.73712 -5.73180 -5.72163 -1.04543 -0.96570 -0.95750 -0.87323 -0.86495 -0.83727 -0.81228 -0.79755 -0.77195 -0.75577 -0.72434 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97514 1.00927 1.09727 0.91997 1.80251 1.78620 1.79836 0.22692 0.22866 0.22758 0.92485 0.71232 0.86846 0.91069 0.64211 0.86118 0.74385 1.22399 0.97504 1.00940 1.09568 0.92050 1.79577 1.79972 1.79168 0.22773 0.22744 0.22831 0.83610 0.88639 0.78093 0.80789 0.87539 0.75760 0.74385 1.22400 0.97492 1.00980 1.09491 0.92239 1.80141 1.78713 1.79865 0.22729 0.22859 0.22764 0.90806 0.72410 0.87108 0.91118 0.66097 0.87433 0.74385 1.22399 0.97495 1.00977 1.09543 0.92199 1.79422 1.80060 1.79233 0.22793 0.22732 0.22823 0.81578 0.89787 0.78974 0.78123 0.89909 0.76113 0.74107 1.22730 0.97854 1.00703 1.08146 0.86508 1.79068 1.80750 1.79625 0.21228 0.20947 0.21149 0.59899 0.81651 0.66885 0.37649 0.78974 0.54130 1.13235 0.85940 0.95260 0.88411 1.22097 1.05628 1.17363 0.45455 0.28273 0.41102 1.13255 0.85912 0.97796 0.85958 1.03656 1.24461 1.09161 0.27689 0.39838 0.34075 1.13252 0.85921 0.97137 0.86454 1.21920 1.09487 1.06441 0.43361 0.35905 0.27901 1.15916 0.83115 0.82642 0.70459 1.03296 1.07299 1.00900 0.24832 0.28221 0.22135 1.17432 0.81409 0.73542 0.56399 0.86076 0.86063 0.89217 0.02847 0.02774 0.14816 1.17438 0.81411 0.72049 0.79054 0.87180 0.92912 0.82638 0.16914 0.24868 0.13999 1.17440 0.81395 0.73545 0.59125 0.85765 0.86174 0.85294 0.07492 0.06254 0.05158 1.17467 0.81388 0.80819 0.25664 0.79526 0.87058 0.75624 0.11222 0.13005 0.11066 1.17443 0.81390 0.73663 0.70700 0.89519 0.79286 0.86212 -0.07288 0.05083 0.10840 1.17443 0.81388 0.73696 0.72325 0.85392 0.87545 0.81784 -0.04883 0.05388 0.12390 1.17459 0.81422 0.79671 0.22724 0.82114 0.78452 0.86266 0.09779 0.10110 0.05463 1.17443 0.81395 0.74335 0.64752 0.90030 0.79286 0.85963 -0.02719 0.03689 0.11632 1.17444 0.81394 0.74305 0.65300 0.84787 0.89040 0.81420 -0.03797 0.06091 0.10821 1.17435 0.81405 0.75313 0.51601 0.91943 0.86949 0.83797 0.17870 0.07160 0.08958 1.17418 0.81433 0.72622 0.71482 0.91077 0.93876 0.89066 0.20169 0.22932 0.17083 0.49951 0.19526 0.50481 0.17543 0.50457 0.19119 0.48496 0.16646 0.50496 0.20375 0.50337 0.24061 0.50336 0.24044 0.51008 0.27256 0.46741 0.13622 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 Cl Cl Cl S O O O N C C C C C C C C C C C H H H H H H H H H 0.040645 0.016584 0.009696 0.014547 0.279964 -0.427621 -0.218007 -0.277804 -0.388156 -0.105748 -0.684610 -0.076435 0.171592 -0.068468 -0.124660 0.265423 -0.058068 -0.068048 -0.224304 -0.771561 0.305236 0.319752 0.304238 0.348585 0.291290 0.256015 0.256197 0.217357 0.396367 0.00000 3.66975700e-01 -1.01861620e+00 8.65087677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9328 -2.5891 2.1988 3.5225 -144.4799 -153.0536 -153.8161 -6.2071 11.6678 1.9275 5.9700 -2.6038 -3.3662 -6.2071 11.6678 1.9275 211.8627 -80.2838 -10.2975 72.5969 -59.6924 47.4176 88.4309 -11.6500 12.2133 14.6714 -7631.1375 -2377.6066 -1639.4757 -477.6412 -4.1040 -558.6734 457.3241 -278.1441 463.5592 -1816.3407 -1598.8710 -687.1904 301.4717 -30.3450 -176.6125 0 -2942.0049467 5.049E-9 4.527E-5 4.4385392,-1.9358268,-2.5027123,-4.6148601,8.674742,1.4330636 C01 [X(C11H9Cl4N1O3S1)] 0.3669757 -1.0186162 0.8650877 @ 0.000003794 0.000002599 -0.000008320 0.000002368 0.000005768 0.000023001 0.000006724 0.000006987 0.000009519 0.000003115 -0.000009919 0.000002726 -0.000109347 -0.000009598 0.000058066 -0.000007340 0.000033558 -0.000022408 -0.000030566 -0.000021949 -0.000017727 -0.000001438 -0.000083885 0.000070098 -0.000067687 -0.000048329 0.000016267 -0.000063369 -0.000040703 0.000021229 0.000200148 -0.000034890 -0.000159376 0.000060934 -0.000000047 0.000036786 0.000051677 0.000012377 0.000065036 0.000000885 -0.000021035 -0.000002292 -0.000072671 0.000007026 -0.000023479 0.000046218 0.000175864 -0.000095562 0.000022060 0.000012297 0.000010718 -0.000007894 0.000014827 -0.000024872 -0.000006933 -0.000006456 -0.000004010 0.000011219 0.000000896 -0.000012584 0.000017526 0.000015863 -0.000004072 -0.000014946 0.000003459 0.000003623 -0.000019393 0.000006740 0.000030467 0.000002798 0.000013955 0.000011183 -0.000004634 -0.000006450 0.000002045 0.000014646 -0.000009323 0.000006087 -0.000013970 -0.000001495 -0.000000051 -0.000015933 -0.000005544 -0.000006577 -0.000007993 -0.000012595 0.000014479 367.9995999999999 AuxInfo=1/0/N:20,19,11,16,17,18,10,15,14,12,13,3,4,2,1,9,8,6,7,5/E:(5,6)(8,9)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:29ClClClClSOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s9;s5s10;s5;s6s7s10;s1s12;s2s12;s8s9;s3s15;s4s14;s17s18;s16;s10;s11;s11;s9;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000155114 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H9Cl4NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.9995999999999 0 1 AuxInfo=1/0/N:20,19,11,16,17,18,10,15,14,12,13,3,4,2,1,9,8,6,7,5/E:(5,6)(8,9)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:29ClClClClSOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s9;s5s10;s5;s6s7s10;s1s12;s2s12;s8s9;s3s15;s4s14;s17s18;s16;s10;s11;s11;s9;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2122.inp" -scrdir="/scratch/" chk=000155114-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 000155114 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 35 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000210 0.000079 0.075457 0.023642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.716298e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2303.1897665822 258 576 258 95 95 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 0 367.9995999999999 AuxInfo=1/0/N:20,19,11,16,17,18,10,15,14,12,13,3,4,2,1,9,8,6,7,5/E:(5,6)(8,9)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:29ClClClClSOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s9;s5s10;s5;s6s7s10;s1s12;s2s12;s8s9;s3s15;s4s14;s17s18;s16;s10;s11;s11;s9;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.604990 0.000000 6.422828 3.234016 0.000000 3.236390 6.425183 5.495749 0.000000 3.292367 3.260424 5.635201 5.656195 0.000000 6.438431 3.572944 5.953263 7.949265 3.970098 0.000000 4.971991 3.903497 5.273290 6.056238 3.730302 2.323726 0.000000 6.175909 6.890588 9.549094 9.039335 4.509829 4.751593 5.170471 0.000000 5.844123 4.803749 7.630247 8.295648 3.263652 2.629424 3.668837 2.314315 0.000000 4.859865 4.535969 6.920582 7.109903 2.871695 2.434675 2.459026 2.781369 1.464164 0.000000 3.384268 4.491426 6.645802 5.952004 1.907052 3.617901 2.963990 3.220001 2.515700 1.548953 0.000000 2.804504 2.808247 4.139801 4.139187 1.837271 4.416470 3.450943 6.012101 4.650416 3.837803 2.899618 0.000000 5.267776 3.758637 5.846922 6.867287 3.307120 1.397407 1.247322 4.237995 2.487566 1.527206 2.522388 3.635914 0.000000 1.805322 4.117723 4.619104 2.814439 2.852751 5.547278 4.093038 6.631875 5.649704 4.639115 3.450662 1.422853 4.544166 0.000000 4.113814 1.806996 2.815692 4.619048 2.833166 4.289246 3.572061 6.937953 5.212379 4.504782 3.969374 1.422445 3.851820 2.440311 0.000000 6.415804 6.084693 8.950649 9.159977 4.116901 3.942197 4.871360 1.271326 1.386334 2.469666 3.213423 5.695618 3.754107 6.560339 6.427022 0.000000 4.616545 2.781690 1.807385 4.072845 4.153450 5.314436 4.272298 8.202203 6.519630 5.678061 5.126017 2.462378 4.856427 2.812200 1.412291 7.754678 0.000000 2.782323 4.619618 4.073053 1.806547 4.167149 6.360040 4.703587 7.941871 6.867402 5.777935 4.733576 2.462917 5.410399 1.412219 2.812968 7.860657 2.424392 0.000000 4.101056 4.101435 2.758053 2.758717 4.691668 6.268496 4.790824 8.651240 7.250868 6.232617 5.447954 2.855515 5.552905 2.449525 2.449726 8.394591 1.405566 1.406010 0.000000 7.672667 6.730377 9.806329 10.453101 5.084769 4.734699 6.118273 2.456778 2.468562 3.836233 4.579834 6.768191 4.916009 7.758637 7.371174 1.522316 8.747917 9.071790 9.519078 0.000000 5.248603 5.572136 7.749102 7.494510 3.820742 3.100575 2.818911 2.508019 2.091392 1.112265 2.130857 4.680904 2.143666 5.261184 5.416669 2.615280 6.484593 6.348060 6.898032 4.075134 0.000000 3.548567 5.412947 7.646391 6.475025 2.455539 4.477908 3.992178 2.641694 2.747309 2.174044 1.100361 3.712728 3.470300 4.090634 4.903841 2.944873 6.070357 5.435371 6.300379 4.290135 2.444434 0.000000 2.823014 4.763070 6.397531 5.123763 2.485624 4.043922 2.693865 4.011328 3.458501 2.194559 1.099537 2.763676 2.737056 2.923166 3.876246 4.175703 4.801539 4.069419 4.887728 5.605310 2.471842 1.802020 0.000000 6.376281 4.312413 7.294393 8.637626 3.456998 2.217134 3.833622 3.237119 1.020923 2.142645 3.190694 4.758352 2.600970 5.931098 5.063073 2.110039 6.379885 7.080101 7.281267 2.640311 2.916788 3.583961 4.110206 0.000000 4.955339 4.954953 2.876377 2.877453 5.783789 7.150816 5.607359 9.691301 8.288206 7.235035 6.488944 3.947681 6.468615 3.439816 3.440117 9.449645 2.173486 2.173544 1.092181 10.584750 7.852747 7.341508 5.864356 8.301823 0.000000 8.523639 7.666147 10.698460 11.303015 6.082089 5.307373 6.709197 2.755753 3.209921 4.475644 5.362434 7.717490 5.523345 8.666690 8.315502 2.151051 9.667057 9.964954 10.422554 1.103383 4.480555 5.035282 6.317922 3.422443 11.474937 0.000000 7.685621 7.136133 10.239951 10.618694 5.206363 5.587194 6.829289 2.787340 3.180667 4.468515 4.889861 6.995775 5.664831 7.927721 7.701238 2.153815 9.102083 9.291792 9.822950 1.103746 4.754467 4.416629 5.945841 3.401674 10.907615 1.775858 0.000000 7.997837 6.229620 9.382613 10.608081 5.101690 4.372246 6.084956 3.370073 2.582214 4.045328 4.894830 6.713256 4.843050 7.847174 7.117638 2.207580 8.491091 9.104935 9.397604 1.103236 4.483976 4.815529 5.936585 2.306170 10.447349 1.796744 1.795075 0.000000 6.848619 3.427248 5.423524 7.967267 4.541653 0.995030 2.413334 5.728295 3.620432 3.299824 4.347935 4.635130 1.970382 5.745661 4.222923 4.936637 5.047230 6.360968 6.065981 5.685171 3.911432 5.296105 4.609550 3.151726 6.849894 6.234934 6.541540 5.245408 0.000000 C11H9Cl4NO3S 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 0 367.9995999999999 AuxInfo=1/0/N:20,19,11,16,17,18,10,15,14,12,13,3,4,2,1,9,8,6,7,5/E:(5,6)(8,9)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:29ClClClClSOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s9;s5s10;s5;s6s7s10;s1s12;s2s12;s8s9;s3s15;s4s14;s17s18;s16;s10;s11;s11;s9;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3133368 0.1455278 0.1124436 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= 12561 NPrTT= 60473 LenC2= 10089 LenP2D= 29948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.89D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 238 238 238 238 238 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2941.61986091439 -2940.93506683834 0.684794076044 -2941.66234083619 -0.727273997851 -2941.82004744015 -0.157706603961 -2941.97092486908 -0.150877428930 -2941.99689997621 -0.025975107127 -2942.00351781187 -0.006617835665 -2942.00459248157 -0.001074669695 -2942.00467292490 -0.000080443326 -2942.00468214504 -0.000009220146 -2942.00468395485 -0.000001809807 -2942.00494330219 -0.000259347338 -2942.00494481064 -0.000001508457 -2942.00494340281 0.000001407836 -2942.00494594033 -0.000002537527 -2942.00494599662 -0.000000056287 -2942.00494600182 -0.000000005194 -2942.00494600207 -0.000000000253 -2942.00494600215 -0.000000000085 -2942.00494600223 -0.000000000076 -2942.00494600224 -0.000000000007 -2942.00494600 21 2.932558269613e+03 -1.156894035719e+04 3.391187374993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221812 IEndB= 221812 NGot= 402653184 MDV= 402514835 LenX= 402514835 LenY= 402447830 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.72D-14 1.11D-09 XBig12= 4.40D+02 9.42D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.72D-14 1.11D-09 XBig12= 1.17D+02 2.50D+00. 87 vectors produced by pass 2 Test12= 1.72D-14 1.11D-09 XBig12= 8.84D-01 1.49D-01. 87 vectors produced by pass 3 Test12= 1.72D-14 1.11D-09 XBig12= 2.02D-03 5.69D-03. 82 vectors produced by pass 4 Test12= 1.72D-14 1.11D-09 XBig12= 1.22D-06 1.36D-04. 24 vectors produced by pass 5 Test12= 1.72D-14 1.11D-09 XBig12= 1.58D-10 1.45D-06. 3 vectors produced by pass 6 Test12= 1.72D-14 1.11D-09 XBig12= 2.94D-14 2.10D-08. 1 vectors produced by pass 7 Test12= 1.72D-14 1.11D-09 XBig12= 1.27D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 458 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.010 -6.631 221.346 -28.183 -9.188 111.459 403.427 -14.969 455.051 -71.708 -37.121 194.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3480.500S 2017-08-31T23:34:42.000+02:00 -100.73364 -100.73244 -100.73168 -100.73067 -88.11260 -18.83963 -18.79275 -18.74164 -14.04233 -10.06631 -10.01392 -10.00837 -10.00754 -10.00592 -10.00569 -9.98914 -9.98619 -9.95945 -9.95105 -9.91116 -9.21257 -9.21135 -9.21057 -9.20955 -7.71327 -7.03884 -7.03765 -7.03687 -7.03588 -7.02471 -7.02355 -7.02339 -7.02245 -7.02239 -7.02181 -7.02143 -7.02077 -5.73713 -5.73180 -5.72163 -1.04543 -0.96571 -0.95750 -0.87323 -0.86495 -0.83727 -0.81228 -0.79755 -0.77195 -0.75577 -0.72434 -0.68859 -0.67923 -0.66630 -0.63037 -0.58437 -0.56591 -0.55767 -0.54498 -0.50985 -0.49196 -0.48443 -0.46045 -0.43951 -0.43610 -0.42907 -0.42259 -0.42094 -0.41960 -0.40798 -0.40577 -0.39135 -0.38368 -0.38063 -0.37403 -0.36378 -0.35726 -0.35421 -0.34869 -0.33345 -0.32389 -0.31272 -0.31221 -0.30384 -0.30330 -0.30164 -0.28717 -0.28457 -0.28307 -0.26348 -0.25372 -0.23802 -0.23418 -0.21954 -0.21218 -0.09216 -0.09024 -0.07996 -0.07787 -0.04790 -0.03434 -0.02709 -0.00574 0.01198 0.01477 0.01905 0.05501 0.06056 0.09400 0.09549 0.10905 0.12381 0.12668 0.13286 0.14279 0.15203 0.15969 0.16059 0.16720 0.17053 0.19386 0.20396 0.20895 0.22211 0.22815 0.23552 0.24397 0.25464 0.26240 0.27464 0.28311 0.28966 0.30613 0.31507 0.32089 0.32837 0.32867 0.33342 0.34522 0.35140 0.35814 0.36006 0.36304 0.36941 0.37502 0.37999 0.38603 0.39196 0.40828 0.42101 0.43526 0.44490 0.45787 0.46671 0.47987 0.48649 0.49288 0.49383 0.50288 0.52187 0.54080 0.55065 0.56263 0.56969 0.57819 0.59171 0.61306 0.61798 0.63256 0.63812 0.64125 0.64978 0.65878 0.66080 0.66881 0.67982 0.69839 0.71468 0.72486 0.73516 0.74629 0.76218 0.77172 0.77588 0.79413 0.80892 0.81280 0.83040 0.84699 0.85538 0.87406 0.87897 0.88868 0.91691 0.93445 0.94308 0.94779 0.97019 0.99836 1.00913 1.01362 1.03931 1.06259 1.10271 1.10806 1.12043 1.15704 1.16257 1.18271 1.19149 1.22337 1.24012 1.26656 1.33578 1.46329 1.62561 1.66695 1.69306 5.12967 5.16753 5.22019 5.83422 5.83785 5.84492 5.84942 5.86413 5.87826 5.88007 5.88800 5.89518 5.89961 5.94592 5.96989 7.46116 8.69135 8.79004 8.90695 8.92086 22.20342 22.35386 22.40408 22.48535 22.52995 22.55002 22.60100 22.60925 22.62065 22.63485 22.75062 31.47147 41.43805 41.52087 41.54281 191.72209 217.57249 217.69395 217.81598 217.84265 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 Cl Cl Cl S O O O N C C C C C C C C C C C H H H H H H H H H 0.040598 0.016582 0.009649 0.014572 0.279844 -0.427551 -0.217950 -0.277844 -0.388246 -0.105716 -0.684369 -0.076548 0.171414 -0.068382 -0.124530 0.265451 -0.057857 -0.068189 -0.224403 -0.771552 0.305259 0.319678 0.304234 0.348591 0.291314 0.256023 0.256202 0.217357 0.396369 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 20 Cl Cl Cl Cl S O O O N C C C C C C C C C C C 0.040598 0.016582 0.009649 0.014572 0.279844 -0.031182 -0.217950 -0.277844 -0.039656 0.199542 -0.060457 -0.076548 0.171414 -0.068382 -0.124530 0.265451 -0.057857 -0.068189 0.066911 -0.041970 0.00000 2.58976714e-01 1.36019669e+00 -6.18618836e-02 2.45010436e+02 -6.63147074e+00 2.21346337e+02 -2.81830641e+01 -9.18806538e+00 1.11458520e+02 -1.5736 -0.0024 -0.0013 0.0014 6.1744 8.1694 16.5948 27.4784 35.7971 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 16.3714 27.4429 35.7937 46.3441 58.2941 62.1954 71.7372 78.5807 87.7710 110.2961 136.7294 149.6581 182.9319 186.6784 198.8589 209.6099 218.5828 239.9607 284.2032 304.5127 322.3295 329.0214 330.2206 352.7532 360.5926 456.1622 501.8829 511.2970 513.9443 522.1358 533.9571 559.0495 586.1964 593.5031 609.3922 612.1750 616.5439 643.1615 711.3498 720.4399 761.2506 804.3286 818.3719 857.3890 903.7475 941.9395 981.7861 993.9157 1010.3585 1044.2330 1081.3216 1137.3658 1152.8489 1154.7091 1188.4061 1225.1605 1247.1601 1288.4760 1298.5909 1317.7253 1329.0919 1329.4819 1367.7712 1390.1031 1418.9426 1450.0984 1462.9123 1480.9572 1539.3511 1540.6364 1606.8417 1669.3792 2962.1044 2999.6911 3064.6344 3099.0850 3105.2385 3148.0967 3187.6610 3526.8545 3567.7235 8.3264 8.2277 12.6627 7.7901 11.1575 6.9004 17.7651 3.7815 1.2142 10.3731 5.6896 7.0534 6.8057 11.5550 23.9466 24.0409 21.9700 4.2490 7.1679 26.9303 20.2357 12.0874 3.4896 4.8431 8.6433 3.0858 4.1973 9.5360 4.3097 6.7931 4.7376 1.3961 11.8358 3.0570 2.8468 3.0049 8.3514 2.0051 7.3006 4.7226 9.6657 11.8093 3.5467 1.4211 2.5185 4.5600 2.8850 1.5667 10.6924 1.6549 1.7944 2.0926 1.7091 7.0650 1.5173 1.3315 1.5260 1.7177 8.0861 1.3816 5.9887 2.6544 3.3442 1.2290 1.0851 1.0460 1.2283 1.7601 11.0304 7.9945 6.3118 9.4397 1.0803 1.0359 1.0577 1.0981 1.1009 1.1081 1.0934 1.0644 1.0787 0.0013 0.0037 0.0096 0.0099 0.0223 0.0157 0.0539 0.0138 0.0055 0.0743 0.0627 0.0931 0.1342 0.2373 0.5579 0.6223 0.6185 0.1442 0.3411 1.4713 1.2387 0.7710 0.2242 0.3551 0.6622 0.3783 0.6229 1.4688 0.6707 1.0912 0.7958 0.2571 2.3963 0.6344 0.6229 0.6635 1.8704 0.4887 2.1766 1.4442 3.3002 4.5013 1.3995 0.6155 1.2120 2.3837 1.6384 0.9119 6.4310 1.0632 1.2362 1.5949 1.3383 5.5502 1.2625 1.1775 1.3985 1.6801 8.0340 1.4134 6.2329 2.7642 3.6862 1.3992 1.2872 1.2960 1.5487 2.2744 15.3999 11.1799 9.6017 15.4995 5.5845 5.4921 5.8531 6.2136 6.2546 6.4705 6.5457 7.8003 8.0898 0.5246 0.3612 1.4404 3.9991 6.3256 0.7118 0.8990 7.1400 0.0333 1.4727 5.0164 0.2393 3.1411 1.9512 0.2405 0.2776 1.0764 4.3405 4.0274 0.0401 0.1354 0.2012 2.2329 1.5612 1.3907 15.8524 35.4364 3.0483 45.6748 4.5325 1.5508 30.3937 1.0470 99.8018 4.8367 45.0038 62.1642 131.6558 3.0810 18.8201 34.0199 2.3716 9.9220 19.9220 12.3142 19.5035 61.5045 5.3166 51.3461 14.2253 137.9529 21.1061 38.0861 6.3899 16.0263 1.7680 22.6711 106.0187 37.9853 18.7333 19.6279 9.9745 134.5703 72.3018 30.0162 17.2193 155.0214 230.2813 18.9200 15.2148 147.0035 182.6430 14.1600 8.0904 2.1816 7.8029 16.6505 0.0667 3.3672 35.7613 43.6406 17 17 17 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.06 -0.03 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