Gaussian 09 GINC-KIMIK2034 CBGUSER 000036974 EM64L-G09RevD.01 4-May-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 227.64909999999986 0 1 AuxInfo=1/0/N:11,12,15,14,9,8,10,7,5,13,6,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2/rA:30ClSNN2C3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s5;s6;s3s4;s5;s3;s1s8;s9s13;s2;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9272.inp" -scrdir="/scratch/" chk=000036974.chk nprocshared=4 mem=7GB #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 000036974 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 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 15 15 15 13 7 15 7 10 12 6 10 6 8 11 9 16 17 13 18 14 19 20 21 22 23 24 25 26 14 27 28 29 30 1.721 1.8226 1.8092 1.4608 1.3844 1.4583 1.4046 1.2959 1.3928 1.3949 1.4936 1.3927 1.0957 1.0956 1.3948 1.0877 1.395 1.0868 1.1068 1.0955 1.0953 1.0948 1.0948 1.0948 1.0949 1.3948 1.0869 1.093 1.0932 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 7 7 10 6 6 6 8 4 4 5 2 2 2 3 3 16 5 5 13 6 6 14 3 3 4 5 5 5 21 21 22 3 3 3 24 24 25 1 1 8 9 9 13 2 2 2 28 28 29 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 10 12 12 10 8 11 11 5 9 9 3 16 17 16 17 17 13 18 18 14 19 19 4 20 20 21 22 23 22 23 23 24 25 26 25 26 26 8 14 14 13 27 27 28 29 30 29 30 30 99.7622 122.127 117.3927 120.4303 116.0554 119.8342 121.1234 119.0424 120.6237 119.058 120.3183 113.2576 108.4935 108.3881 109.9978 109.9312 106.5336 120.0084 120.128 119.8635 119.8339 120.7124 119.4536 128.436 111.0707 120.4933 111.8072 110.7063 110.3507 106.958 107.6531 109.2426 110.0873 110.1227 112.192 108.6229 107.8774 107.8316 120.0279 119.9718 120.0003 120.0049 119.1844 120.8107 110.3005 109.2741 110.3036 108.6007 109.7154 108.6052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 7 7 7 10 10 10 12 12 12 7 7 12 12 7 7 7 10 10 10 10 10 6 6 8 8 11 11 6 6 11 11 6 6 6 8 8 8 4 4 5 5 5 5 18 18 6 6 19 19 1 1 8 8 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 7 7 7 15 15 15 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 6 6 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 3 16 17 28 29 30 2 16 17 2 16 17 4 20 4 20 24 25 26 24 25 26 5 9 3 20 4 9 4 9 13 18 13 18 21 22 23 21 22 23 14 19 14 19 1 14 1 14 13 27 13 27 9 27 9 27 178.9376 -58.6336 56.6695 -60.7971 179.8856 60.5608 -89.9957 148.4157 31.4089 87.4409 -34.1478 -151.1546 -2.4642 177.5291 -179.8244 0.1688 -116.2683 123.9884 3.877 61.214 -58.5294 -178.6408 -90.0057 89.994 179.495 -0.4977 -179.9923 0.0079 -0.0245 179.9758 -0.0056 -179.9282 -179.9741 0.1033 -171.4019 -52.2526 68.8109 8.5662 127.7155 -111.221 179.9974 0.0508 -0.0029 -179.9494 179.9982 -0.0018 -0.079 179.921 -0.0046 -179.9863 179.9427 -0.039 -179.9931 -0.0117 0.0069 179.9883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 180 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 30 30 30 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= 8256 NPrTT= 40261 LenC2= 7180 LenP2D= 22777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00143 0.00334 0.00568 0.00861 0.01021 0.01633 0.01748 0.01993 0.02154 0.02157 0.02157 0.02162 0.02164 0.02178 0.02212 0.02259 0.03155 0.04249 0.06283 0.06952 0.07129 0.07338 0.07406 0.08036 0.09596 0.10485 0.10800 0.13556 0.14915 0.15478 0.15885 0.15951 0.15987 0.15999 0.16008 0.16031 0.16059 0.16148 0.16287 0.16668 0.17233 0.17629 0.21228 0.22032 0.22649 0.23394 0.24058 0.24389 0.24599 0.24963 0.25054 0.25287 0.25956 0.26454 0.27658 0.31033 0.33014 0.33390 0.34163 0.34180 0.34195 0.34251 0.34350 0.34392 0.34478 0.34525 0.34647 0.34914 0.35111 0.35183 0.35373 0.35977 0.37441 0.38481 0.42404 0.42994 0.45542 0.46518 0.46708 0.47196 0.49392 0.51645 0.69841 RFO step: Lambda=-3.78691120D-08. 1 2 3 0.00216408 0.00000361 0.00000000 0.00000329 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.45859 3.63768 3.56620 2.74070 2.62710 2.77793 2.67591 2.47389 2.71011 2.67204 2.86164 2.69208 2.08446 2.07634 2.66226 2.06832 2.66692 2.07171 2.09167 2.08502 2.08758 2.09005 2.09424 2.08393 2.08900 2.65594 2.06703 2.08246 2.08164 2.08123 1.74526 2.09073 2.06214 2.09670 2.11957 2.07508 2.09629 2.11175 2.05629 2.14094 2.08467 2.00100 1.85381 1.83538 1.93141 1.89499 1.94585 2.09836 2.09045 2.09437 2.11708 2.08561 2.07966 2.13745 1.98157 2.16414 1.94311 1.92980 1.94132 1.90536 1.89092 1.85048 1.93979 1.91749 1.92250 1.89362 1.89945 1.89002 2.07594 2.07987 2.12726 2.06365 2.11219 2.10725 1.92667 1.85021 1.94641 1.90281 1.92780 1.90791 -1.74119 0.39737 2.46204 -0.99548 -3.05377 1.15450 -1.64990 2.53726 0.39634 1.21653 -0.87949 -3.02042 -0.03472 3.09880 -2.89565 0.23787 -1.15708 3.03013 0.94952 1.70837 -0.38760 -2.46821 -2.51261 0.68365 -2.99035 0.16016 -3.11122 -0.02247 0.04291 3.13166 0.00690 -3.13528 3.13584 -0.00634 -3.03102 -0.90977 1.14138 0.12338 2.24462 -1.98741 3.10788 0.01066 0.02181 -3.07541 3.13587 0.01029 -0.00513 -3.13071 -0.00494 -3.13166 3.09242 -0.03429 -3.13683 -0.01007 -0.01128 3.11548 0.00003 0.00003 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00001 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 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 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 -0.00007 0.00034 -0.00010 0.00001 0.00000 0.00010 0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00004 -0.00003 -0.00002 0.00004 0.00002 0.00001 0.00002 0.00000 0.00003 -0.00009 0.00008 -0.00015 0.00016 -0.00008 -0.00002 0.00001 0.00002 -0.00006 0.00003 0.00003 -0.00007 0.00001 -0.00016 0.00021 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00006 -0.00013 0.00015 -0.00007 -0.00031 0.00014 0.00004 0.00008 -0.00004 0.00010 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00005 0.00008 -0.00001 -0.00012 -0.00001 -0.00007 0.00017 0.00011 0.00000 -0.00003 -0.00009 -0.00038 -0.00050 -0.00064 0.00001 -0.00012 -0.00025 -0.00068 -0.00069 -0.00103 -0.00104 -0.00025 -0.00024 -0.00047 0.00013 0.00014 -0.00010 -0.00005 -0.00013 -0.00057 -0.00056 -0.00016 -0.00008 -0.00030 -0.00023 0.00012 0.00009 0.00027 0.00024 -0.00336 -0.00353 -0.00357 -0.00351 -0.00368 -0.00372 0.00006 0.00004 -0.00002 -0.00004 0.00003 -0.00006 0.00005 -0.00004 0.00007 0.00002 0.00010 0.00005 -0.00013 -0.00008 -0.00003 0.00002 0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00007 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00003 0.00003 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00007 -0.00007 0.00015 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00005 -0.00008 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00008 0.00003 0.00005 -0.00003 -0.00020 -0.00034 -0.00027 0.00043 0.00038 0.00042 -0.00104 -0.00088 -0.00090 -0.00065 -0.00049 -0.00051 0.00016 0.00012 -0.00023 -0.00027 -0.00005 -0.00005 -0.00003 0.00034 0.00034 0.00036 -0.00049 -0.00046 0.00007 0.00011 0.00003 0.00001 -0.00010 -0.00013 -0.00005 -0.00003 0.00008 0.00010 -0.00117 -0.00123 -0.00122 -0.00131 -0.00137 -0.00136 0.00004 -0.00001 0.00007 0.00002 -0.00005 0.00003 -0.00006 0.00001 -0.00010 -0.00001 -0.00005 0.00003 0.00012 0.00004 0.00005 -0.00003 -0.00003 0.00032 -0.00008 -0.00001 -0.00002 0.00003 0.00008 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00006 -0.00006 -0.00003 -0.00002 0.00005 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00017 0.00012 -0.00013 0.00019 -0.00006 -0.00001 0.00000 0.00002 -0.00007 0.00007 0.00001 -0.00014 -0.00005 -0.00001 0.00018 -0.00002 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00006 -0.00018 0.00019 -0.00006 -0.00026 0.00006 0.00002 0.00009 -0.00004 0.00014 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00011 0.00000 0.00002 -0.00007 -0.00004 -0.00026 -0.00017 -0.00015 0.00043 0.00035 0.00033 -0.00142 -0.00138 -0.00154 -0.00065 -0.00061 -0.00076 -0.00052 -0.00057 -0.00126 -0.00131 -0.00030 -0.00028 -0.00050 0.00047 0.00048 0.00027 -0.00054 -0.00059 -0.00049 -0.00044 -0.00012 -0.00007 -0.00041 -0.00036 0.00007 0.00006 0.00035 0.00034 -0.00452 -0.00476 -0.00479 -0.00481 -0.00505 -0.00508 0.00010 0.00003 0.00005 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00005 0.00008 -0.00001 -0.00004 0.00001 -0.00002 3.45856 3.63800 3.56612 2.74069 2.62709 2.77796 2.67599 2.47391 2.71013 2.67203 2.86165 2.69205 2.08445 2.07637 2.66227 2.06832 2.66692 2.07171 2.09165 2.08501 2.08765 2.08999 2.09420 2.08391 2.08905 2.65595 2.06704 2.08247 2.08164 2.08125 1.74509 2.09085 2.06201 2.09689 2.11951 2.07506 2.09629 2.11177 2.05622 2.14101 2.08468 2.00086 1.85376 1.83537 1.93158 1.89497 1.94589 2.09838 2.09043 2.09437 2.11708 2.08564 2.07964 2.13746 1.98153 2.16417 1.94308 1.92981 1.94138 1.90518 1.89111 1.85043 1.93953 1.91755 1.92252 1.89371 1.89942 1.89015 2.07594 2.07989 2.12724 2.06366 2.11221 2.10722 1.92666 1.85031 1.94641 1.90283 1.92773 1.90787 -1.74146 0.39720 2.46189 -0.99506 -3.05342 1.15483 -1.65132 2.53588 0.39480 1.21588 -0.88010 -3.02118 -0.03524 3.09824 -2.89691 0.23657 -1.15738 3.02985 0.94902 1.70884 -0.38712 -2.46794 -2.51315 0.68306 -2.99084 0.15972 -3.11135 -0.02255 0.04250 3.13130 0.00697 -3.13522 3.13619 -0.00600 -3.03554 -0.91454 1.13659 0.11857 2.23957 -1.99249 3.10798 0.01069 0.02186 -3.07543 3.13585 0.01025 -0.00514 -3.13074 -0.00497 -3.13165 3.09247 -0.03421 -3.13684 -0.01011 -0.01127 3.11546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.009429 0.002164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097512e-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 R30 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 15 15 15 13 7 15 7 10 12 6 10 6 8 11 9 16 17 13 18 14 19 20 21 22 23 24 25 26 14 27 28 29 30 1.8302 1.925 1.8872 1.4503 1.3902 1.47 1.416 1.3091 1.4341 1.414 1.5143 1.4246 1.103 1.0988 1.4088 1.0945 1.4113 1.0963 1.1069 1.1033 1.1047 1.106 1.1082 1.1028 1.1055 1.4055 1.0938 1.102 1.1016 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 7 7 10 6 6 6 8 4 4 5 2 2 2 3 3 16 5 5 13 6 6 14 3 3 4 5 5 5 21 21 22 3 3 3 24 24 25 1 1 8 9 9 13 2 2 2 28 28 29 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 10 12 12 10 8 11 11 5 9 9 3 16 17 16 17 17 13 18 18 14 19 19 4 20 20 21 22 23 22 23 23 24 25 26 25 26 26 8 14 14 13 27 27 28 29 30 29 30 30 99.9961 119.7901 118.1516 120.1321 121.4427 118.8931 120.1086 120.9944 117.8169 122.6669 119.443 114.6487 106.2154 105.1596 110.6616 108.5748 111.4888 120.2274 119.774 119.9986 121.2997 119.4968 119.1555 122.467 113.5355 123.9958 111.3319 110.5697 111.2292 109.1692 108.3418 106.0249 111.142 109.8639 110.1509 108.4962 108.8307 108.2901 118.9428 119.1678 121.8832 118.2385 121.0196 120.7363 110.3899 106.0089 111.5212 109.0228 110.4549 109.3152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 7 7 7 10 10 10 12 12 12 7 7 12 12 7 7 7 10 10 10 10 10 6 6 8 8 11 11 6 6 11 11 6 6 6 8 8 8 4 4 5 5 5 5 18 18 6 6 19 19 1 1 8 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 7 7 7 15 15 15 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 6 6 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 3 16 17 28 29 30 2 16 17 2 16 17 4 20 4 20 24 25 26 24 25 26 5 9 3 20 4 9 4 9 13 18 13 18 21 22 23 21 22 23 14 19 14 19 1 14 1 14 13 27 13 27 9 27 9 -99.7631 22.7677 141.0647 -57.037 -174.9679 66.148 -94.5325 145.3746 22.7086 69.7018 -50.3912 -173.0571 -1.9895 177.5483 -165.9088 13.6291 -66.2961 173.6135 54.4034 97.8825 -22.2079 -141.418 -143.9617 39.1703 -171.3343 9.1768 -178.26 -1.2876 2.4583 179.4308 0.3954 -179.6384 179.6705 -0.3633 -173.6644 -52.1262 65.3963 7.0693 128.6074 -113.87 178.0684 0.6109 1.2494 -176.2081 179.6722 0.5896 -0.2939 -179.3765 -0.2833 -179.4308 177.1827 -1.9648 -179.7271 -0.577 -0.6465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.64909999999986 AuxInfo=1/0/N:11,12,15,14,9,8,10,7,5,13,6,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2/rA:30ClSNN2C3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s5;s6;s3s4;s5;s3;s1s8;s9s13;s2;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.510747 0.000000 7.967501 2.749291 0.000000 5.910868 3.855450 2.413867 0.000000 4.000312 5.564701 4.453594 2.430232 0.000000 4.506348 5.142518 3.632837 1.404622 1.392810 0.000000 8.866379 1.822607 1.460832 2.975603 5.199233 4.370327 0.000000 2.703654 6.954951 5.743849 3.701724 1.394852 2.412167 6.560948 0.000000 3.999925 6.264574 4.433906 2.410956 2.416157 1.392671 5.206293 2.789773 0.000000 6.583893 3.561713 1.384449 1.295928 3.161098 2.291610 2.490340 4.401983 3.140220 0.000000 5.188397 4.882845 4.414701 2.881199 1.493627 2.514244 5.006670 2.489845 3.791987 3.403598 0.000000 8.760011 3.523841 1.458262 3.706904 5.445605 4.730869 2.494150 6.638730 5.427617 2.467453 5.354182 0.000000 1.721025 7.823888 6.283584 4.189859 2.415981 2.785323 7.147750 1.394765 2.416077 4.899443 3.775792 7.154326 0.000000 2.702920 7.526679 5.728684 3.689202 2.789767 2.412163 6.566655 2.415826 1.394989 4.387092 4.283256 6.624044 1.394787 0.000000 10.732875 1.809207 4.133908 5.027511 6.880286 6.346061 2.777295 8.253590 7.340553 4.972827 6.276480 4.943952 9.043571 8.641097 0.000000 9.789412 2.406124 2.104624 3.941000 6.228736 5.319620 1.095722 7.569286 6.017056 3.332532 6.081319 2.610058 8.077583 7.396208 2.909527 0.000000 8.520643 2.404598 2.103709 2.668023 4.999244 4.045107 1.095611 6.323996 4.760755 2.642346 4.985028 3.368937 6.806630 6.137357 2.889372 1.756199 0.000000 2.850533 7.495257 6.513395 4.583520 2.156780 3.399188 7.314553 1.087686 3.877457 5.226572 2.690772 7.348698 2.153888 3.400625 8.827788 8.352232 7.140725 0.000000 4.851873 6.327258 4.332085 2.646274 3.404756 2.160261 5.021375 3.876543 1.086807 3.229523 4.672354 5.298861 3.397225 2.148981 7.259324 5.684983 4.496613 4.964218 0.000000 6.230290 4.426857 2.059961 2.088072 3.180215 2.493650 3.420495 4.218642 3.159444 1.106783 3.548439 2.530942 4.644673 4.203043 5.959054 4.134464 3.702814 5.006808 3.347286 0.000000 5.116196 5.740837 5.470797 3.955852 2.155620 3.423639 6.041540 2.591002 4.568691 4.480544 1.095489 6.336561 3.982230 4.789314 7.097348 7.117491 6.029254 2.328587 5.536270 4.531117 0.000000 5.913601 4.240548 4.287502 2.766505 2.141809 2.782053 4.556584 3.257111 4.110940 3.462131 1.095257 5.398405 4.446881 4.787516 5.447617 5.650532 4.432326 3.520148 4.860873 3.922761 1.760568 0.000000 5.788993 4.517184 3.913385 2.979158 2.137051 2.884603 4.671561 3.155509 4.177868 3.058249 1.094841 4.623819 4.369781 4.779474 6.108316 5.690638 4.885084 3.356264 4.965181 3.035519 1.768108 1.785681 0.000000 8.660620 3.758433 2.102819 4.020252 5.328939 4.877380 3.194062 6.468691 5.706593 2.780083 5.055476 1.094828 7.116937 6.783185 5.382270 3.475600 4.111326 7.049403 5.767703 2.583757 5.932877 5.226322 4.167689 0.000000 8.624048 4.531773 2.103275 4.007960 5.696480 4.859630 3.242701 6.764190 5.294067 2.762693 5.858893 1.094847 7.084908 6.429052 5.853015 3.242585 3.928598 7.542778 5.041595 2.548670 6.848546 6.024765 5.168330 1.778454 0.000000 9.822185 3.441010 2.128719 4.535762 6.414223 5.681597 2.560819 7.655428 6.387188 3.390119 6.217202 1.094889 8.195404 7.632863 4.626509 2.262932 3.548543 8.353843 6.179795 3.604998 7.190508 6.136179 5.487406 1.770140 1.769640 0.000000 2.866017 8.410177 6.477956 4.555265 3.876635 3.392056 7.310956 3.406242 2.146203 5.193825 5.370172 7.314071 2.163317 1.086946 9.452589 8.057916 6.831384 4.305437 2.459413 4.974762 5.857350 5.852976 5.845247 7.548082 6.990509 8.305217 0.000000 10.346603 2.416632 4.334194 4.768939 6.641925 6.035105 2.952595 7.973078 6.934497 4.965463 6.184764 5.372012 8.676621 8.218507 1.093028 3.203710 2.641615 8.594299 6.811805 6.031921 7.016235 5.284867 6.196779 5.904350 6.182888 5.192079 8.983926 0.000000 11.340596 2.402899 5.024805 5.819875 7.439822 7.070009 3.760864 8.790912 8.150722 5.810040 6.660203 5.770022 9.684313 9.400236 1.093169 3.930196 3.914284 9.261254 8.160050 6.763215 7.361786 5.775481 6.503630 6.066201 6.743675 5.429291 10.259861 1.775382 0.000000 11.446203 2.416623 4.342660 5.602692 7.639681 6.979321 2.950374 9.024043 7.874333 5.381798 7.127649 4.934600 9.735925 9.223649 1.092956 2.659962 3.172903 9.657437 7.668550 6.324629 8.002221 6.369721 6.877445 5.488240 5.774605 4.407113 9.974290 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0.41923 0.43415 0.44278 0.45499 0.46675 0.48223 0.49157 0.50107 0.52154 0.52749 0.53290 0.57536 0.57613 0.60487 0.62178 0.62747 0.63813 0.66187 0.66645 0.67676 0.68675 0.70322 0.70927 0.72865 0.75090 0.76627 0.78579 0.80290 0.83827 0.84795 0.86880 0.89911 0.90655 0.94539 0.95143 0.96556 0.97781 1.01119 1.02916 1.03326 1.04550 1.06204 1.07123 1.07616 1.09671 1.12031 1.13312 1.14484 1.18876 1.19365 1.21783 1.23903 1.25245 1.30119 1.31691 1.41149 1.43298 1.48991 5.14695 5.15702 5.23028 5.88542 5.91786 5.91834 7.35716 8.87410 22.31002 22.45861 22.50490 22.53912 22.54796 22.56938 22.59635 22.64975 22.68625 22.71772 22.82170 31.47783 31.56506 191.59679 217.79131 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 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0.00009 -0.00398 0.00764 0.00045 -0.00142 -0.02202 0.00664 -0.01206 -0.01573 0.00810 0.00391 0.01593 0.01861 -0.02910 0.04205 -0.09636 -0.06133 -0.04144 0.07905 -0.00840 -0.04141 -0.01816 0.03364 -0.00233 -0.00004 -0.01924 -0.00673 -0.04685 0.00772 0.10277 -0.00072 -0.00076 -0.00007 -0.00235 0.15538 0.01054 -0.03217 -0.04977 0.00814 -0.28461 0.02018 -0.00085 -0.32858 -0.65638 -0.08130 0.20148 0.51432 0.38716 -0.33355 -0.24467 -0.94350 0.17629 -0.16029 -0.88402 -0.36927 1.45983 0.42008 0.18120 -0.38995 -0.20738 -0.00302 -0.05383 0.09872 -0.02674 -0.11743 0.46004 0.17309 -0.10594 -0.31470 -0.05396 0.02151 -0.02119 -0.04626 -0.10972 -0.01141 -0.09080 0.16184 -0.04541 -0.21821 0.07862 -0.03000 0.13230 -0.01460 0.07150 -0.01173 -0.05700 0.01023 -0.00264 -0.00275 -0.03353 0.01211 0.10014 0.02898 0.18668 0.01914 -0.07974 0.06141 -0.12443 0.07434 0.00517 -0.08358 -0.15072 -0.12446 -0.21022 -0.05070 0.15743 0.00566 -0.08745 0.04715 -0.03302 -0.03891 0.04846 0.06390 -0.54549 -0.12773 0.07382 0.48129 1.10729 -0.11736 0.26254 0.14703 -0.04687 -0.49644 -0.37228 -0.02733 1.56534 -0.59099 0.58457 -1.13569 0.20239 -0.24181 0.08973 -0.41390 -0.87061 0.05994 -0.04124 0.11998 -0.07385 0.01624 0.22130 -0.00953 -0.03026 -0.10802 -0.03438 0.06276 0.03334 -0.11755 -0.17817 -0.00051 0.00001 0.00079 -0.09018 -0.00142 -0.00642 -0.01707 -0.06043 -0.07136 0.09179 0.14152 0.00712 -0.00177 -0.00165 -0.00115 -0.00051 -0.00047 0.00144 -0.01691 -0.00023 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74380 1.22406 0.97417 1.01009 1.08508 0.92150 1.78354 1.80308 1.80264 0.22825 0.22725 0.22743 0.68606 0.92837 0.92116 0.53426 0.96184 0.96138 0.74102 1.22740 0.97679 1.00950 1.07162 0.84042 1.80288 1.79568 1.79870 0.21025 0.21156 0.21114 0.75721 0.66268 0.70106 0.67117 0.47278 0.59600 1.15911 0.83125 0.81640 0.65557 0.95104 1.09690 1.05019 0.03974 0.27395 0.18062 1.15952 0.83061 0.85861 0.77838 0.96078 0.99420 1.03066 -0.02547 0.24618 0.24929 1.17433 0.81388 0.75761 0.35423 0.92182 0.86305 0.83077 -0.15013 -0.01146 0.07686 1.17430 0.81384 0.76284 0.36993 0.85157 0.90277 0.86363 -0.06581 0.05643 0.10170 1.17426 0.81427 0.72028 0.80455 0.89282 0.86595 0.90228 0.20089 0.12189 0.19846 1.17433 0.81397 0.74998 0.52352 0.92261 0.87531 0.84304 0.07373 0.19639 0.21904 1.17433 0.81402 0.75260 0.51182 0.92147 0.87615 0.84375 0.04759 0.20749 0.22261 1.17441 0.81436 0.77407 0.41255 0.85440 0.84319 0.88023 0.03609 0.18454 0.22658 1.17414 0.81429 0.72456 0.71861 0.93172 0.90314 0.92101 0.21835 0.19357 0.22036 1.17422 0.81439 0.73598 0.69249 0.94419 0.89406 0.86917 0.20307 0.16097 0.14536 1.17434 0.81399 0.75036 0.61303 0.79134 0.92477 0.89443 -0.06643 0.11596 0.17011 1.17434 0.81408 0.75131 0.50227 0.92935 0.87177 0.83489 0.04185 0.13167 0.16234 1.17417 0.81439 0.72252 0.81261 0.90987 0.94855 0.88521 0.20506 0.23227 0.17434 0.51618 0.22097 0.51088 0.18169 0.51720 0.22411 0.51737 0.22855 0.51582 0.26678 0.51567 0.26352 0.50919 0.23594 0.51386 0.25371 0.51568 0.23608 0.51580 0.24292 0.51285 0.24699 0.51691 0.23329 0.51064 0.22484 0.50718 0.22789 0.51175 0.23602 -5.0828 -2.3234 0.4739 5.6087 -102.5364 -97.2337 -101.4534 4.7451 4.7883 -0.5683 -2.1285 3.1741 -1.0456 4.7451 4.7883 -0.5683 -130.8466 -29.6222 -5.7555 -4.9840 -19.4685 -37.3360 -1.0325 -14.6206 -0.8643 26.8758 -7167.0348 -882.8529 -503.6729 58.9643 137.6755 84.4425 -0.4413 -22.4174 -0.2785 -1244.3759 -1263.9006 -220.7800 -30.3832 -7.8095 34.7195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.64909999999986 AuxInfo=1/0/N:11,12,15,14,9,8,10,7,5,13,6,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2/rA:30ClSNN2C3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s5;s6;s3s4;s5;s3;s1s8;s9s13;s2;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.710370 0.000000 8.234767 2.852656 0.000000 6.061430 3.859356 2.366523 0.000000 4.124248 5.664222 4.772333 2.440733 0.000000 4.646597 5.190605 3.666572 1.416031 1.434129 0.000000 8.861414 1.924979 1.450315 2.818030 5.085754 4.227190 0.000000 2.798208 7.073680 6.054632 3.730749 1.413983 2.452688 6.458763 0.000000 4.106828 6.327640 4.291537 2.492438 2.468750 1.424589 5.104316 2.817739 0.000000 6.871296 3.676459 1.390203 1.309129 3.579131 2.377599 2.457541 4.774885 2.972107 0.000000 5.340549 4.992164 4.924578 2.855668 1.514317 2.555139 4.889568 2.549071 3.857569 4.019197 0.000000 9.245793 3.442477 1.470016 3.684335 5.995166 4.853715 2.505221 7.216525 5.281641 2.478988 6.177228 0.000000 1.830207 7.914485 6.420548 4.231558 2.447405 2.816435 7.034335 1.408807 2.417428 5.066716 3.841163 7.476680 0.000000 2.798622 7.619860 5.693951 3.779805 2.863170 2.471860 6.480973 2.460024 1.411272 4.353079 4.377481 6.645607 1.405462 0.000000 11.444540 1.887153 3.766598 5.450949 7.471260 6.842081 2.920280 8.880469 7.828595 4.958612 6.874792 3.726191 9.627656 9.186929 0.000000 9.756743 2.471465 2.109283 3.784512 6.089484 5.162037 1.103047 7.437420 5.902147 3.312423 5.928060 2.730561 7.939478 7.291761 2.739026 0.000000 8.215291 2.453368 2.079875 2.376161 4.428333 3.689545 1.098750 5.781446 4.652643 2.535176 4.214880 3.415281 6.413126 5.962829 3.754466 1.819864 0.000000 2.915973 7.643917 6.940176 4.613161 2.175850 3.448124 7.228408 1.094506 3.912134 5.710264 2.759348 8.118744 2.173606 3.444752 9.499820 8.230040 6.513713 0.000000 4.966346 6.362957 3.958025 2.739058 3.460321 2.183870 4.920550 3.913141 1.096301 2.785682 4.735663 4.789258 3.410529 2.168197 7.668587 5.573946 4.608410 5.007401 0.000000 6.711762 4.554148 2.094449 2.135265 3.951302 2.687730 3.417997 4.941860 2.841362 1.106862 4.631911 2.596935 4.995962 4.126242 5.683164 4.161496 3.620177 5.927619 2.480140 0.000000 5.265039 5.878692 6.021577 3.941442 2.173960 3.474726 5.919937 2.653806 4.640337 5.116213 1.103342 7.266557 4.058380 4.890236 7.764652 6.940542 5.203805 2.404174 5.607014 5.687070 0.000000 6.071919 4.419128 4.593318 2.709240 2.165417 2.812037 4.273119 3.320143 4.167284 3.915386 1.104701 5.947773 4.512273 4.875544 6.278875 5.237036 3.466368 3.598299 4.902503 4.738466 1.799494 0.000000 5.976800 4.483794 4.648414 2.927780 2.174701 2.911376 4.683488 3.244763 4.243399 3.838947 1.106006 5.742895 4.459219 4.886714 6.344037 5.769054 4.229254 3.467696 5.029812 4.393168 1.791267 1.765839 0.000000 9.737194 3.111431 2.136417 4.167533 6.325719 5.352158 2.857232 7.580614 5.943210 3.073677 6.306041 1.108223 7.972981 7.272755 3.244108 3.160459 3.847045 8.398977 5.588727 3.206254 7.352316 6.123410 5.698909 0.000000 8.904692 4.430371 2.116293 3.891161 6.045169 4.819024 3.426768 7.131437 4.985729 2.584009 6.452999 1.102768 7.211056 6.270614 4.798294 3.713398 4.187982 8.085269 4.387200 2.220477 7.537560 6.378379 6.031679 1.794343 0.000000 10.074536 3.823319 2.121933 4.453581 6.853529 5.664585 2.755731 8.084745 6.020118 3.312006 7.028614 1.105453 8.304018 7.400678 3.652321 2.517980 3.715661 9.007068 5.413808 3.493050 8.121371 6.676697 6.666972 1.800287 1.789769 0.000000 2.931311 8.510838 6.368437 4.674321 3.956827 3.466110 7.251649 3.449665 2.186129 5.071936 5.471134 7.198485 2.177888 1.093826 9.990602 7.983512 6.783663 4.343928 2.509342 4.693094 5.961848 5.947234 5.963952 7.896599 6.701598 7.890736 0.000000 11.831162 2.494962 4.105100 5.798613 7.884108 7.208314 3.052408 9.293729 8.148505 5.362923 7.323218 4.172770 10.008617 9.522678 1.101989 2.520300 3.772927 9.934194 7.929857 6.156798 8.210393 6.600821 6.933654 3.936553 5.268121 3.858548 10.297757 0.000000 12.109074 2.433390 4.728956 6.234583 8.069538 7.584685 3.884613 9.471065 8.656421 5.826637 7.311184 4.662794 10.315719 9.978484 1.101556 3.799202 4.620950 10.001492 8.578313 6.539167 8.111568 6.741028 6.696574 4.013502 5.693545 4.660563 10.827835 1.794194 0.000000 11.571875 2.509818 3.604295 5.596109 7.740548 6.972503 3.156745 9.124369 7.823476 4.862297 7.307294 3.142705 9.754911 9.199496 1.101338 2.929442 4.166892 9.816816 7.553937 5.404327 8.259068 6.820999 6.720792 2.551674 4.146240 2.989267 9.930046 1.809862 1.796922 0.000000 1.3419464 0.1617113 0.1471707 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= 185 185 185 185 186 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 40261 LenC2= 7102 LenP2D= 22454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.87D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 182 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1394.56766053041 -1394.59526084778 -0.027600317367 -1394.73595144051 -0.140690592734 -1394.26270517575 0.473246264763 -1394.81891688538 -0.556211709630 -1394.86080248983 -0.041885604455 -1394.86195084180 -0.001148351966 -1394.86208038068 -0.000129538879 -1394.86211047651 -0.000030095827 -1394.86211376322 -0.000003286714 -1394.86220305699 -0.000089293770 -1394.86220321810 -0.000000161106 -1394.86220303561 0.000000182483 -1394.86220328799 -0.000000252378 -1394.86220330930 -0.000000021309 -1394.86220330995 -0.000000000651 -1394.86220330999 -0.000000000034 -1394.86220331002 -0.000000000029 -1394.86220331 18 1.390755388631e+03 -5.561245358393e+03 1.638793194274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99973853e+00 -9.14101593e-01 1.86427959e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.048496902 0.001718013 0.004933831 0.006967503 0.024529339 0.039670884 -0.013391627 0.013358408 -0.020640379 -0.020881003 0.006310842 -0.007243112 0.005142126 0.018285027 0.011488042 -0.009813267 -0.006443715 -0.009963394 0.014290096 -0.022265982 -0.016386379 0.008075703 0.002653330 0.001702719 0.007679009 -0.008763351 -0.006305838 -0.004683850 -0.012419714 0.016373969 -0.002275813 0.006507593 0.002022615 0.007137171 -0.002992615 0.008211418 -0.030932981 -0.002083892 -0.003734913 0.006342882 -0.009919722 -0.007787128 -0.009187068 0.000225462 -0.015312662 -0.004088853 -0.006167807 0.001465829 0.007164207 0.001719764 -0.003606061 0.001657410 0.003562852 0.002916370 -0.003863655 -0.002438603 -0.002921607 0.000144358 -0.002241256 0.002116639 0.004296844 0.002253004 0.002988637 -0.008068718 0.000121798 -0.001807543 -0.007820801 0.000216567 0.004302739 -0.000653956 0.000232033 0.008878115 0.002041996 -0.007819062 0.001234717 -0.003035147 0.003064462 -0.003378568 0.004944572 -0.002951860 -0.001841869 0.001671658 0.001300011 -0.007198934 -0.000779016 0.004003273 0.003080100 -0.006576685 -0.003554198 -0.003258235 0.048496902 0.010908853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1394.88830822198 -1394.88833640694 -0.000028184968 -1394.88849351549 -0.000157108550 -1394.88849234741 0.000001168084 -1394.88849393999 -0.000001592576 -1394.88849393183 0.000000008160 -1394.88849400690 -0.000000075077 -1394.88849400880 -0.000000001900 -1394.88849400898 -0.000000000177 -1394.88849400894 0.000000000037 -1394.88849401 10 1.389785523829e+03 -5.518968324218e+03 1.618220326151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.690015 -88.078800 -14.048677 -13.988820 -9.977780 -9.961701 -9.953041 -9.947533 -9.937394 -9.924476 -9.914474 -9.909998 -9.907442 -9.906170 -9.881312 -9.169050 -7.679162 -6.994696 -6.981107 -6.980864 -5.702643 -5.698006 -5.687915 -0.904684 -0.839878 -0.793146 -0.746521 -0.721065 -0.696967 -0.676716 -0.663950 -0.634409 -0.611780 -0.575854 -0.553223 -0.524989 -0.506008 -0.483089 -0.465790 -0.429102 -0.427824 -0.418809 -0.405251 -0.396034 -0.387738 -0.383400 -0.380555 -0.371035 -0.367930 -0.365496 -0.341937 -0.341609 -0.329860 -0.320835 -0.317354 -0.304457 -0.289153 -0.273576 -0.256851 -0.238768 -0.220966 -0.204967 -0.197053 -0.177856 -0.056458 -0.035628 -0.010642 -0.003373 0.003079 0.021220 0.064186 0.072577 0.090388 0.099415 0.104640 0.111649 0.120016 0.121473 0.130133 0.137551 0.141870 0.150587 0.162123 0.168355 0.171203 0.177009 0.180215 0.184828 0.196633 0.198042 0.205788 0.216729 0.224681 0.242881 0.249988 0.257474 0.258494 0.263216 0.268506 0.280235 0.296198 0.297139 0.308416 0.320294 0.325662 0.343099 0.352828 0.357708 0.365344 0.367727 0.381703 0.384753 0.386787 0.399304 0.404692 0.409085 0.414391 0.432787 0.436514 0.455400 0.462151 0.474007 0.497838 0.510944 0.520696 0.534475 0.542206 0.574995 0.586002 0.588635 0.624290 0.631702 0.639322 0.649426 0.663878 0.685425 0.701239 0.704941 0.723556 0.741596 0.770593 0.793342 0.801370 0.826999 0.848146 0.866079 0.892155 0.896670 0.914676 0.971097 0.973500 0.987487 1.012391 1.026779 1.037431 1.043378 1.060489 1.068537 1.076888 1.094504 1.112949 1.124168 1.130540 1.178528 1.184696 1.198325 1.214948 1.234683 1.299781 1.318580 1.406248 1.427974 1.477280 5.143546 5.149966 5.214984 5.887920 5.919640 5.922828 7.350905 8.819751 22.292421 22.450518 22.500808 22.527690 22.530252 22.567342 22.583175 22.643769 22.663515 22.702809 22.787204 31.464932 31.560743 191.580553 217.721396 137.016910 121.096451 22.046914 22.045640 15.956677 15.958234 15.956531 15.957687 15.955643 15.957054 15.955385 15.954932 15.954797 15.954135 15.955962 21.398067 18.393518 20.479207 20.497461 20.497391 17.453926 17.460985 17.474183 1.872612 1.896563 1.996851 2.233265 1.771193 1.606887 1.656207 1.685420 1.716451 1.589815 1.873674 1.603375 1.642125 1.512762 1.234098 1.324252 1.299723 1.295292 1.385793 1.568541 1.142823 1.260040 1.102124 1.210668 1.132731 1.284965 1.037624 1.383030 1.330597 1.158612 1.490879 1.550629 1.444393 1.712984 1.710195 2.373129 1.834064 1.180639 1.859533 1.832574 1.717938 1.714687 1.408038 1.791259 2.625573 1.826674 2.088627 1.121193 1.534976 1.328111 1.278654 1.695199 1.346600 1.197889 1.072041 1.195375 1.099324 1.177196 1.206085 1.148121 1.301577 1.241195 1.208862 1.353907 1.069195 1.409743 1.304230 1.309682 1.459236 1.251354 1.247285 1.560702 1.353786 1.575688 1.462079 1.379995 1.361265 1.233710 1.316199 1.541809 1.990496 1.683681 2.214315 1.776601 1.555500 1.594267 2.054074 1.989618 1.799955 1.853847 2.130765 1.964311 1.588638 1.700679 1.913517 2.419261 2.091452 2.126890 1.829545 2.409559 2.186817 2.736802 2.302956 2.311047 2.487574 2.592660 2.491691 3.226901 2.435086 2.447421 2.436383 2.627908 2.653068 2.998650 2.373666 2.412041 2.631896 2.459555 2.857362 2.614298 2.585016 2.850577 2.804770 2.918593 2.823809 2.969883 3.010597 3.003978 2.909377 2.925183 2.787470 2.700331 2.648421 2.632736 2.744846 2.966564 2.587620 2.692038 3.086627 2.728773 2.767464 2.773974 2.945941 2.777849 2.702533 2.745594 2.692401 3.568759 3.239914 4.040133 13.855213 13.869316 13.876389 16.519935 16.516557 16.580140 29.689249 34.859885 57.409239 57.394974 57.394336 57.408320 57.395055 57.394809 57.407002 57.396802 57.396739 57.392944 57.383124 80.073577 80.069048 495.106957 561.919360 1.389785523829D+03 PT6791.600S Thu May 4 18:27:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S N N C C C C C C C C C C C H H H 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97449 1.01051 1.08578 0.92857 1.78215 1.80317 1.80234 0.22896 0.22739 0.22799 0.66037 0.92739 0.91115 0.58017 0.97700 0.98418 0.74107 1.22732 0.97797 1.00887 1.07615 0.86622 1.78872 1.79971 1.80587 0.21258 0.21158 0.21048 0.57335 0.70456 0.78549 0.34051 0.68507 0.81980 1.15918 0.83116 0.82523 0.65271 0.95670 1.02646 1.09896 0.03997 0.14326 0.28360 1.15955 0.83056 0.86310 0.74059 0.94424 1.06929 0.96525 0.01278 0.20747 0.31900 1.17442 0.81392 0.75802 0.40427 0.90704 0.89477 0.76895 -0.15633 -0.11668 0.19135 1.17438 0.81399 0.76229 0.40160 0.84159 0.92787 0.80962 -0.00072 -0.02435 0.19277 1.17436 0.81425 0.72076 0.81960 0.94936 0.81150 0.85537 0.22985 0.12254 0.17771 1.17437 0.81402 0.75087 0.53609 0.91637 0.91690 0.79011 0.08294 0.15148 0.24360 1.17437 0.81407 0.75123 0.52264 0.91248 0.90900 0.79703 0.06225 0.13882 0.26185 1.17442 0.81434 0.77668 0.40213 0.84530 0.89174 0.83164 -0.00098 0.19765 0.21840 1.17419 0.81431 0.72459 0.72487 0.92669 0.87504 0.93074 0.21206 0.17622 0.23843 1.17425 0.81440 0.73493 0.69110 0.89215 0.88032 0.91617 0.15262 0.15603 0.18076 1.17450 0.81399 0.74890 0.64551 0.73862 0.95073 0.84428 -0.04465 -0.00932 0.24072 1.17437 0.81410 0.75133 0.52806 0.91438 0.91908 0.78665 0.03386 0.09111 0.22333 1.17428 0.81440 0.72134 0.81774 0.80607 0.93887 0.94542 0.15355 0.23117 0.24660 0.50996 0.23305 0.50344 0.18127 0.51277 0.22921 0.51492 0.24702 0.51361 0.26282 0.51213 0.27401 0.50538 0.24698 0.50668 0.25644 0.50834 0.24726 0.51157 0.26059 0.51106 0.26207 0.51209 0.23764 0.50788 0.23559 0.50568 0.23500 0.51028 0.23668 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.079463 0.164661 -0.017249 -0.111826 0.360275 0.100971 -0.675302 -0.376749 -0.343726 -0.151296 -0.797147 -0.592743 -0.103265 -0.236264 -0.849431 0.256987 0.315285 0.258018 0.238058 0.223566 0.213861 0.247646 0.236872 0.244400 0.227836 0.226871 0.250275 0.256524 0.259322 0.253035 0.00000 -2.40094041e+00 -1.10678901e+00 -9.44161939e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1026 -2.8132 -0.0240 6.7198 -101.1582 -97.4294 -106.4196 8.9175 0.5065 0.0525 0.5109 4.2396 -4.7505 8.9175 0.5065 0.0525 -224.8733 -45.1507 -29.0374 10.3467 -21.8345 -19.5075 -15.7471 -9.6757 -2.8115 8.0070 -7690.7806 -1058.4053 -238.8183 199.6185 -126.7924 222.5726 -17.1291 -103.2214 -30.2937 -1421.6186 -1357.9824 -224.2188 15.8765 -55.6459 67.7756 0 -1394.888494 9.236E-9 1.444E-5 0.3798181,3.1520612,-3.5318793,6.6299754,0.3765898,0.0390013 C01[X(C11H15Cl1N2S1)] -2.4009404 -1.106789 -0.0094416 @ 0.000034670 0.000005068 0.000005632 -0.000007874 0.000018606 0.000017514 0.000018481 -0.000037210 0.000063279 -0.000002263 -0.000021955 -0.000011031 0.000010642 0.000022387 0.000016267 -0.000002059 -0.000019016 0.000000096 -0.000026697 -0.000006885 -0.000029393 0.000007190 -0.000001959 -0.000006668 -0.000006796 0.000013802 -0.000004281 0.000024512 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AuxInfo=1/0/N:11,12,15,14,9,8,10,7,5,13,6,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2/rA:30ClSNN2C3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s5;s6;s3s4;s5;s3;s1s8;s9s13;s2;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000036974 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.64909999999986 0 1 AuxInfo=1/0/N:11,12,15,14,9,8,10,7,5,13,6,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2/rA:30ClSNN2C3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s5;s6;s3s4;s5;s3;s1s8;s9s13;s2;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5740.inp" -scrdir="/scratch/" chk=000036974-Freq.chk nprocshared=8 mem=31GB #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 000036974 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 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000128 0.000045 0.103430 0.031453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109145e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.0739661896 196 444 196 64 64 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.64909999999986 AuxInfo=1/0/N:11,12,15,14,9,8,10,7,5,13,6,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2/rA:30ClSNN2C3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s5;s6;s3s4;s5;s3;s1s8;s9s13;s2;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.710370 0.000000 8.234767 2.852656 0.000000 6.061430 3.859356 2.366523 0.000000 4.124248 5.664221 4.772332 2.440733 0.000000 4.646598 5.190605 3.666572 1.416031 1.434129 0.000000 8.861413 1.924979 1.450315 2.818029 5.085753 4.227189 0.000000 2.798208 7.073680 6.054631 3.730748 1.413983 2.452688 6.458762 0.000000 4.106828 6.327641 4.291537 2.492439 2.468750 1.424589 5.104317 2.817739 0.000000 6.871296 3.676458 1.390202 1.309129 3.579131 2.377599 2.457540 4.774885 2.972108 0.000000 5.340548 4.992164 4.924578 2.855669 1.514317 2.555139 4.889568 2.549071 3.857569 4.019197 0.000000 9.245793 3.442477 1.470016 3.684336 5.995166 4.853714 2.505221 7.216524 5.281641 2.478988 6.177228 0.000000 1.830207 7.914485 6.420548 4.231558 2.447406 2.816436 7.034336 1.408808 2.417428 5.066716 3.841164 7.476680 0.000000 2.798622 7.619859 5.693951 3.779805 2.863170 2.471860 6.480972 2.460024 1.411271 4.353079 4.377481 6.645606 1.405462 0.000000 11.444540 1.887154 3.766599 5.450950 7.471260 6.842081 2.920281 8.880470 7.828596 4.958612 6.874793 3.726192 9.627656 9.186929 0.000000 9.756743 2.471466 2.109283 3.784512 6.089483 5.162037 1.103047 7.437419 5.902148 3.312422 5.928060 2.730562 7.939478 7.291761 2.739026 0.000000 8.215291 2.453367 2.079875 2.376161 4.428333 3.689545 1.098750 5.781446 4.652644 2.535176 4.214881 3.415281 6.413127 5.962829 3.754467 1.819864 0.000000 2.915972 7.643917 6.940176 4.613161 2.175850 3.448125 7.228408 1.094506 3.912134 5.710264 2.759348 8.118744 2.173606 3.444752 9.499820 8.230040 6.513713 0.000000 4.966346 6.362957 3.958025 2.739059 3.460321 2.183870 4.920550 3.913141 1.096301 2.785682 4.735664 4.789258 3.410529 2.168197 7.668587 5.573946 4.608410 5.007401 0.000000 6.711762 4.554147 2.094448 2.135265 3.951302 2.687730 3.417997 4.941859 2.841362 1.106862 4.631911 2.596935 4.995963 4.126241 5.683164 4.161496 3.620177 5.927620 2.480140 0.000000 5.265039 5.878691 6.021577 3.941441 2.173960 3.474726 5.919937 2.653806 4.640336 5.116213 1.103342 7.266557 4.058380 4.890236 7.764653 6.940542 5.203805 2.404174 5.607014 5.687070 0.000000 6.071919 4.419128 4.593318 2.709240 2.165417 2.812038 4.273119 3.320143 4.167284 3.915386 1.104702 5.947774 4.512273 4.875545 6.278876 5.237037 3.466368 3.598299 4.902504 4.738466 1.799493 0.000000 5.976801 4.483794 4.648413 2.927780 2.174701 2.911376 4.683488 3.244763 4.243399 3.838947 1.106006 5.742895 4.459219 4.886715 6.344038 5.769054 4.229253 3.467696 5.029812 4.393168 1.791267 1.765839 0.000000 9.737194 3.111431 2.136417 4.167533 6.325718 5.352158 2.857231 7.580614 5.943211 3.073676 6.306041 1.108223 7.972981 7.272755 3.244108 3.160459 3.847045 8.398977 5.588727 3.206254 7.352315 6.123410 5.698909 0.000000 8.904692 4.430371 2.116292 3.891161 6.045168 4.819023 3.426768 7.131437 4.985729 2.584009 6.452999 1.102768 7.211056 6.270613 4.798294 3.713398 4.187981 8.085268 4.387200 2.220476 7.537560 6.378379 6.031678 1.794343 0.000000 10.074537 3.823319 2.121934 4.453581 6.853529 5.664585 2.755731 8.084745 6.020118 3.312006 7.028615 1.105453 8.304019 7.400678 3.652321 2.517980 3.715661 9.007069 5.413809 3.493050 8.121371 6.676697 6.666972 1.800287 1.789770 0.000000 2.931311 8.510838 6.368436 4.674322 3.956828 3.466110 7.251649 3.449665 2.186129 5.071937 5.471134 7.198485 2.177888 1.093826 9.990603 7.983512 6.783663 4.343928 2.509342 4.693094 5.961848 5.947235 5.963953 7.896599 6.701598 7.890737 0.000000 11.831162 2.494962 4.105100 5.798613 7.884108 7.208314 3.052408 9.293728 8.148506 5.362922 7.323219 4.172770 10.008617 9.522678 1.101988 2.520300 3.772927 9.934194 7.929857 6.156798 8.210392 6.600821 6.933654 3.936553 5.268121 3.858547 10.297757 0.000000 12.109075 2.433390 4.728957 6.234583 8.069538 7.584686 3.884614 9.471065 8.656422 5.826637 7.311184 4.662795 10.315720 9.978484 1.101556 3.799203 4.620950 10.001492 8.578314 6.539167 8.111568 6.741029 6.696574 4.013503 5.693545 4.660563 10.827836 1.794194 0.000000 11.571876 2.509819 3.604296 5.596110 7.740548 6.972504 3.156745 9.124369 7.823476 4.862297 7.307295 3.142705 9.754912 9.199497 1.101338 2.929443 4.166892 9.816817 7.553938 5.404327 8.259068 6.821000 6.720793 2.551675 4.146240 2.989267 9.930047 1.809862 1.796923 0.000000 C11H15ClN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.64909999999986 AuxInfo=1/0/N:11,12,15,14,9,8,10,7,5,13,6,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2/rA:30ClSNN2C3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s5;s6;s3s4;s5;s3;s1s8;s9s13;s2;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3419462 0.1617113 0.1471707 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= 8256 NPrTT= 40261 LenC2= 7102 LenP2D= 22454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.87D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 182 182 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1394.61827946795 -1394.64379097003 -0.025511502085 -1394.79452203912 -0.150731069089 -1394.18052172464 0.614000314477 -1394.81617302070 -0.635651296059 -1394.88720227626 -0.071029255553 -1394.88806131313 -0.000859036873 -1394.88828616512 -0.000224851988 -1394.88832772568 -0.000041560559 -1394.88833090652 -0.000003180846 -1394.88847273133 -0.000141824806 -1394.88847318711 -0.000000455780 -1394.88847299637 0.000000190739 -1394.88847326705 -0.000000270684 -1394.88847328330 -0.000000016243 -1394.88847328422 -0.000000000929 -1394.88847328436 -0.000000000138 -1394.88847328440 -0.000000000033 -1394.88847328439 0.000000000005 -1394.88847328 19 1.389785567175e+03 -5.518968478082e+03 1.618220471433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329985. IVT= 136926 IEndB= 136926 NGot= 4160749568 MDV= 3974242172 LenX= 3974242172 LenY= 3974203315 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202036. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.08D-15 1.08D-09 XBig12= 6.24D+02 1.89D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 1.00D+02 1.51D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 7.90D-01 1.62D-01. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 9.22D-04 4.09D-03. 63 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 9.13D-08 2.59D-05. 8 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 5.25D-12 3.84D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 1.27D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.891 -3.846 152.958 -2.168 -5.233 87.621 488.224 -20.419 294.883 -3.183 -16.122 143.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1111.200S Thu May 4 18:30:25 2017 -100.69002 -88.07880 -14.04867 -13.98881 -9.97777 -9.96170 -9.95304 -9.94753 -9.93739 -9.92448 -9.91447 -9.91000 -9.90744 -9.90617 -9.88131 -9.16905 -7.67916 -6.99470 -6.98111 -6.98087 -5.70264 -5.69801 -5.68792 -0.90468 -0.83987 -0.79314 -0.74652 -0.72106 -0.69696 -0.67672 -0.66395 -0.63441 -0.61178 -0.57585 -0.55322 -0.52499 -0.50601 -0.48309 -0.46579 -0.42910 -0.42782 -0.41881 -0.40525 -0.39603 -0.38774 -0.38340 -0.38056 -0.37104 -0.36793 -0.36549 -0.34193 -0.34161 -0.32986 -0.32083 -0.31735 -0.30445 -0.28915 -0.27358 -0.25685 -0.23877 -0.22097 -0.20496 -0.19705 -0.17785 -0.05645 -0.03563 -0.01064 -0.00337 0.00305 0.02123 0.06418 0.07257 0.09039 0.09942 0.10464 0.11165 0.12002 0.12147 0.13013 0.13755 0.14187 0.15059 0.16212 0.16834 0.17120 0.17701 0.18021 0.18483 0.19663 0.19805 0.20578 0.21672 0.22467 0.24288 0.24999 0.25748 0.25852 0.26323 0.26851 0.28023 0.29624 0.29713 0.30844 0.32030 0.32565 0.34311 0.35281 0.35770 0.36535 0.36770 0.38171 0.38468 0.38679 0.39929 0.40469 0.40912 0.41438 0.43279 0.43652 0.45541 0.46216 0.47400 0.49785 0.51094 0.52070 0.53448 0.54219 0.57501 0.58602 0.58865 0.62430 0.63170 0.63936 0.64948 0.66389 0.68544 0.70124 0.70497 0.72357 0.74162 0.77059 0.79335 0.80138 0.82701 0.84814 0.86608 0.89217 0.89667 0.91468 0.97109 0.97350 0.98749 1.01239 1.02680 1.03744 1.04337 1.06050 1.06853 1.07688 1.09450 1.11295 1.12419 1.13053 1.17852 1.18469 1.19831 1.21495 1.23470 1.29980 1.31858 1.40623 1.42798 1.47732 5.14355 5.14995 5.21497 5.88792 5.91965 5.92282 7.35091 8.81975 22.29242 22.45053 22.50082 22.52769 22.53025 22.56735 22.58318 22.64377 22.66352 22.70281 22.78721 31.46493 31.56075 191.58055 217.72139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.079468 0.164798 -0.017146 -0.111804 0.360289 0.100992 -0.675401 -0.376792 -0.343690 -0.151447 -0.797110 -0.592839 -0.103239 -0.236272 -0.849431 0.256965 0.315285 0.258037 0.238060 0.223542 0.213851 0.247633 0.236865 0.244427 0.227845 0.226878 0.250277 0.256535 0.259323 0.253039 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 Cl S N N C C C C C C C C C C C -0.079468 0.164798 -0.017146 -0.111804 0.360289 0.100992 -0.103151 -0.118755 -0.105631 0.072095 -0.098761 0.106311 -0.103239 0.014005 -0.080535 0.00000 2.33976657e+00 -1.22344253e+00 -1.40769691e-01 2.99891260e+02 -3.84595003e+00 1.52957888e+02 -2.16844171e+00 -5.23262310e+00 8.76212420e+01 -7.4908 -4.1272 -0.0024 0.0010 0.0013 4.9171 26.1937 27.3613 41.8284 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1036 27.1589 41.7733 56.0622 82.8813 87.6087 108.2013 135.8147 143.0039 184.7693 191.4884 193.4616 223.0249 256.0608 270.5582 291.3420 340.4840 379.7828 407.2787 428.2628 451.9402 487.7306 504.9195 554.3806 575.2852 630.6110 657.3947 658.8085 723.6227 786.1684 808.9848 854.1726 863.7440 876.5131 911.8045 929.6799 946.6273 960.3894 991.7596 999.2497 1043.4477 1068.4731 1084.3181 1113.8806 1117.1135 1159.0182 1195.0941 1225.4140 1237.5638 1261.4608 1302.7047 1344.1333 1358.7885 1366.0442 1389.0866 1398.8011 1403.8028 1410.0320 1434.6262 1450.5474 1452.2784 1456.8547 1463.6150 1470.5899 1479.1563 1500.1727 1570.9881 1590.3336 1633.7587 2963.1718 2983.7851 2992.0764 3001.3689 3031.6267 3046.6445 3062.3988 3092.9330 3094.2160 3114.8864 3125.7388 3130.5272 3133.4728 3154.8360 3168.4463 5.1714 5.1246 3.4771 3.7189 2.2328 1.3583 1.2873 4.0881 3.1002 3.3914 1.9705 1.6089 4.9457 2.7039 4.2015 3.3027 5.1234 3.2332 4.3223 3.8422 3.1495 4.6437 3.9626 3.5752 4.8770 5.8174 7.0219 7.1438 3.3485 4.7014 1.5340 2.2267 5.5504 1.3355 2.0936 1.3803 1.4760 1.1753 1.5366 1.4489 1.5389 1.6924 1.9506 1.3504 1.7272 1.9974 2.1294 2.7233 1.5517 1.3086 1.3137 1.1328 5.6459 1.4744 2.6950 1.2689 2.0328 1.2667 1.2414 1.0671 1.0544 1.0502 1.0503 1.3191 1.9855 1.1469 8.2000 6.3141 6.6179 1.0370 1.0367 1.0875 1.0291 1.0606 1.0990 1.0960 1.1005 1.0992 1.1055 1.1019 1.0888 1.1054 1.0923 1.0957 0.0021 0.0022 0.0036 0.0069 0.0090 0.0061 0.0089 0.0444 0.0374 0.0682 0.0426 0.0355 0.1449 0.1045 0.1812 0.1652 0.3499 0.2748 0.4224 0.4152 0.3790 0.6508 0.5952 0.6474 0.9510 1.3630 1.7880 1.8268 1.0331 1.7120 0.5915 0.9572 2.4398 0.6045 1.0255 0.7029 0.7793 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