Gaussian 09 GINC-KIMIK2023 CBGUSER 000086654 EM64L-G09RevD.01 17-Jun-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 235.60489999999987 0 1 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,7,13,5,8,6,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:28ClONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s4s5;s6;s3s5;s5;s8;s7;s7;s1s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s14;s15;s16;s17;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7884.inp" -scrdir="/scratch/" chk=000086654.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 000086654 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 13 4 28 8 26 27 6 6 8 9 7 11 12 10 13 18 14 19 15 20 16 21 14 22 17 23 17 24 25 1.7213 1.3982 0.972 1.4127 1.012 1.0102 1.3173 1.4893 1.3787 1.38 1.4541 1.3948 1.3948 1.3949 1.3947 1.0869 1.3949 1.0871 1.395 1.0869 1.3949 1.0846 1.395 1.087 1.3947 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 26 2 6 6 8 4 4 5 6 6 11 3 3 5 5 5 13 8 8 14 7 7 15 7 7 16 1 1 9 10 10 13 11 11 17 12 12 17 15 15 16 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 26 27 27 6 8 9 9 5 7 7 11 12 12 5 10 10 13 18 18 14 19 19 15 20 20 16 21 21 9 14 14 13 22 22 17 23 23 17 24 24 16 25 25 101.5622 119.2684 120.237 118.8914 111.1608 120.1755 117.5417 122.2828 117.0061 123.2731 119.7208 120.009 119.9927 119.9984 122.0135 119.1132 118.8733 118.8468 120.8396 120.3135 119.9945 120.7667 119.2389 120.0058 120.7121 119.282 119.9974 121.5209 118.4725 120.0659 119.9352 119.9989 120.0038 119.1947 120.8015 119.9925 120.0027 120.0047 120.0007 120.0167 119.9821 120.0052 119.9943 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 28 26 26 27 27 2 2 8 8 9 9 6 6 9 9 6 6 8 8 4 4 5 5 6 6 12 12 6 6 11 11 3 3 5 5 5 5 18 18 8 8 19 19 7 7 20 20 7 7 21 21 1 1 9 9 11 11 23 23 12 12 24 24 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 8 8 8 8 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 6 5 10 5 10 5 7 4 7 4 7 3 10 3 10 13 18 13 18 11 12 11 12 15 20 15 20 16 21 16 21 14 19 14 19 1 14 1 14 13 22 13 22 17 23 17 23 17 24 17 24 10 22 10 22 16 25 16 25 15 25 15 25 -179.985 178.876 -1.0615 13.4672 -166.4703 179.8325 -0.0754 -89.9362 89.9752 90.0823 -90.0064 0.0893 -179.973 -179.9301 0.0076 179.9674 -0.149 -0.0137 179.8698 -90.0882 89.9201 90.0062 -89.9854 -179.9849 0.1529 0.0068 -179.8555 179.99 -1.13 -0.0016 178.8784 179.9371 -0.0589 -0.0024 -179.9985 -179.9176 0.0147 0.1982 -179.8695 0.0037 179.9786 179.9998 -0.0253 -0.0075 -179.949 179.8567 -0.0848 -0.0028 179.741 -178.9167 0.827 179.9224 -0.052 -0.0099 -179.9844 0.0031 -179.9251 179.9446 0.0164 0.0021 179.9302 -179.7418 0.1864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 42005 LenC2= 7469 LenP2D= 24793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.75D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.01130 0.01434 0.01494 0.01742 0.01974 0.02070 0.02097 0.02118 0.02154 0.02156 0.02156 0.02157 0.02157 0.02159 0.02160 0.02162 0.02166 0.02180 0.02208 0.02254 0.02382 0.02541 0.04120 0.05136 0.14277 0.15282 0.15898 0.15994 0.16000 0.16004 0.16008 0.16033 0.16059 0.16184 0.16907 0.18111 0.21708 0.21950 0.22062 0.22349 0.23416 0.23932 0.25012 0.25306 0.25556 0.26097 0.29611 0.32436 0.35061 0.35141 0.35165 0.35225 0.35272 0.35279 0.35312 0.35571 0.36758 0.38885 0.40517 0.42188 0.42562 0.43102 0.43876 0.44696 0.45341 0.45936 0.46435 0.46509 0.46699 0.46748 0.46973 0.48004 0.48795 0.52860 0.55871 0.67558 0.90908 RFO step: Lambda=-1.07758009D-07. 1 2 0.00100344 0.00000043 0.00000021 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.45810 2.76281 1.87504 2.61108 1.92165 1.94875 2.52497 2.79728 2.73966 2.69826 2.84000 2.67940 2.68116 2.70107 2.64079 2.06446 2.65057 2.07197 2.66737 2.06839 2.66915 2.07055 2.66844 2.06711 2.67314 2.07035 2.67176 2.07017 2.07064 1.78376 2.09992 2.04438 2.13874 1.95784 2.14860 2.07192 2.06264 2.05280 2.13296 2.09726 2.10787 2.09496 2.08025 2.11717 2.09053 2.07548 2.11044 2.08332 2.08940 2.12528 2.07419 2.08366 2.10030 2.08571 2.09718 2.10189 2.08694 2.09433 2.08417 2.07760 2.12142 2.07048 2.10682 2.10586 2.09865 2.08960 2.09492 2.09622 2.08952 2.09743 2.08894 2.09699 2.09726 -3.10646 -3.10727 0.03551 0.05212 -3.08829 3.11711 -0.00547 -0.12943 2.99355 3.00487 -0.15533 0.03327 -3.10950 -3.10107 0.03935 3.12135 -0.02784 -0.02717 3.10683 -1.10287 2.02392 2.05821 -1.09818 3.13972 0.00114 0.01280 -3.12578 -3.12772 0.00741 -0.00070 3.13444 3.11488 -0.01556 -0.02556 3.12718 3.13901 -0.00024 0.00504 -3.13420 -0.00183 -3.13523 3.12855 -0.00486 -0.01434 3.13304 3.12421 -0.01159 -0.00992 3.13626 3.13816 0.00115 -3.12409 0.00932 0.01516 -3.13461 0.00364 -3.13683 3.13943 -0.00104 0.00844 -3.13427 -3.13775 0.00272 -0.00006 0.00008 0.00003 -0.00004 -0.00001 -0.00007 -0.00008 0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00005 -0.00005 0.00000 0.00002 0.00004 -0.00007 0.00001 -0.00002 0.00001 0.00006 -0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00025 0.00007 0.00006 0.00002 -0.00005 0.00001 0.00004 -0.00007 0.00012 0.00002 0.00002 0.00007 0.00007 0.00002 0.00005 -0.00004 0.00001 0.00003 0.00003 -0.00001 0.00003 0.00011 0.00004 0.00002 0.00002 0.00005 0.00002 0.00001 -0.00016 -0.00009 0.00012 -0.00003 -0.00012 0.00011 -0.00005 -0.00006 -0.00017 0.00018 -0.00001 0.00007 0.00001 -0.00007 0.00004 -0.00005 0.00001 0.00011 -0.00006 -0.00005 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00005 0.00004 -0.00001 -0.00002 0.00006 0.00008 -0.00014 0.00006 -0.00003 -0.00003 0.00003 -0.00008 0.00004 0.00003 -0.00003 0.00001 -0.00006 0.00005 0.00001 0.00013 -0.00015 -0.00020 0.00011 0.00006 -0.00001 0.00005 0.00045 0.00039 0.00034 0.00028 -0.00019 -0.00014 -0.00009 -0.00004 0.00004 0.00000 -0.00006 -0.00011 0.00009 0.00003 0.00015 0.00009 -0.00007 -0.00015 -0.00001 -0.00009 0.00005 0.00003 0.00000 -0.00003 0.00016 0.00011 0.00012 0.00006 0.00007 0.00009 0.00011 0.00013 -0.00010 -0.00003 -0.00004 0.00003 0.00000 0.00002 0.00009 0.00010 0.00003 0.00007 0.00006 0.00010 0.00001 -0.00006 -0.00001 -0.00008 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00008 -0.00007 -0.00006 0.00011 0.00003 -0.00010 -0.00002 -0.00010 -0.00013 0.00006 0.00005 -0.00002 -0.00002 0.00002 -0.00007 0.00005 -0.00004 0.00003 -0.00005 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00004 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00004 0.00017 -0.00007 -0.00010 -0.00016 -0.00003 0.00001 0.00002 0.00011 0.00002 -0.00013 -0.00006 -0.00004 0.00010 0.00006 0.00001 -0.00008 0.00006 -0.00011 0.00006 0.00004 -0.00007 0.00003 -0.00004 0.00001 0.00004 -0.00007 -0.00004 0.00010 0.00004 0.00002 -0.00006 0.00003 0.00003 -0.00006 -0.00002 -0.00003 0.00005 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00018 -0.00013 -0.00039 -0.00016 -0.00042 -0.00010 -0.00059 0.00009 0.00057 0.00051 0.00100 -0.00025 0.00001 -0.00067 -0.00040 -0.00002 -0.00003 0.00039 0.00037 -0.00089 -0.00071 -0.00140 -0.00122 0.00010 0.00026 -0.00008 0.00008 -0.00017 -0.00010 0.00000 0.00008 0.00042 0.00037 0.00016 0.00011 -0.00007 -0.00011 -0.00006 -0.00010 0.00012 -0.00001 0.00016 0.00003 0.00011 0.00011 -0.00005 -0.00006 0.00005 0.00003 -0.00003 -0.00005 -0.00019 -0.00006 -0.00014 -0.00001 -0.00006 -0.00005 -0.00005 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00023 0.00036 0.00010 -0.00004 0.00000 -0.00015 -0.00012 0.00010 -0.00002 0.00010 0.00000 0.00004 0.00000 0.00012 -0.00002 0.00007 -0.00009 0.00003 0.00004 0.00005 -0.00002 0.00006 0.00015 0.00005 0.00001 0.00003 0.00007 0.00003 0.00001 -0.00012 0.00008 0.00005 -0.00013 -0.00028 0.00007 -0.00004 -0.00003 -0.00006 0.00020 -0.00014 0.00001 -0.00003 0.00002 0.00010 -0.00004 -0.00007 0.00017 -0.00018 0.00001 0.00006 -0.00007 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00005 0.00008 0.00010 0.00010 -0.00020 0.00008 0.00001 -0.00009 0.00001 -0.00010 0.00009 0.00005 -0.00007 0.00002 -0.00005 0.00005 0.00000 -0.00005 -0.00028 -0.00059 -0.00004 -0.00036 -0.00011 -0.00054 0.00054 0.00097 0.00085 0.00128 -0.00044 -0.00013 -0.00075 -0.00044 0.00002 -0.00003 0.00032 0.00027 -0.00081 -0.00069 -0.00125 -0.00113 0.00002 0.00011 -0.00009 -0.00001 -0.00012 -0.00007 0.00000 0.00005 0.00058 0.00048 0.00028 0.00017 0.00000 -0.00002 0.00005 0.00003 0.00002 -0.00004 0.00013 0.00007 0.00011 0.00013 0.00003 0.00004 0.00008 0.00010 0.00003 0.00005 -0.00018 -0.00012 -0.00015 -0.00009 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00008 -0.00008 3.45787 2.76317 1.87514 2.61103 1.92165 1.94860 2.52484 2.79737 2.73964 2.69835 2.84000 2.67944 2.68116 2.70119 2.64077 2.06453 2.65048 2.07200 2.66741 2.06843 2.66913 2.07061 2.66859 2.06716 2.67316 2.07038 2.67183 2.07020 2.07065 1.78364 2.09999 2.04444 2.13861 1.95756 2.14867 2.07188 2.06261 2.05275 2.13316 2.09713 2.10788 2.09493 2.08028 2.11727 2.09050 2.07542 2.11061 2.08314 2.08941 2.12534 2.07412 2.08368 2.10029 2.08573 2.09716 2.10186 2.08689 2.09441 2.08427 2.07770 2.12122 2.07056 2.10682 2.10577 2.09866 2.08949 2.09501 2.09627 2.08945 2.09745 2.08889 2.09703 2.09726 -3.10651 -3.10754 0.03492 0.05207 -3.08865 3.11699 -0.00601 -0.12889 2.99451 3.00572 -0.15405 0.03282 -3.10963 -3.10183 0.03891 3.12138 -0.02787 -0.02685 3.10710 -1.10368 2.02323 2.05696 -1.09931 3.13974 0.00124 0.01271 -3.12579 -3.12784 0.00734 -0.00070 3.13448 3.11546 -0.01508 -0.02529 3.12735 3.13901 -0.00026 0.00509 -3.13418 -0.00181 -3.13527 3.12868 -0.00479 -0.01423 3.13316 3.12425 -0.01155 -0.00984 3.13635 3.13819 0.00120 -3.12427 0.00920 0.01501 -3.13470 0.00360 -3.13686 3.13938 -0.00109 0.00839 -3.13433 -3.13783 0.00264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000022 0.003029 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214341e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 13 4 28 8 26 27 6 6 8 9 7 11 12 10 13 18 14 19 15 20 16 21 14 22 17 23 17 24 25 1.8299 1.462 0.9922 1.3817 1.0169 1.0312 1.3362 1.4803 1.4498 1.4279 1.5029 1.4179 1.4188 1.4293 1.3974 1.0925 1.4026 1.0964 1.4115 1.0945 1.4125 1.0957 1.4121 1.0939 1.4146 1.0956 1.4138 1.0955 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 8 26 2 6 6 8 4 4 5 6 6 11 3 3 5 5 5 13 8 8 14 7 7 15 7 7 16 1 1 9 10 10 13 11 11 17 12 12 17 15 15 16 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 26 27 27 6 8 9 9 5 7 7 11 12 12 5 10 10 13 18 18 14 19 19 15 20 20 16 21 21 9 14 14 13 22 22 17 23 23 17 24 24 16 25 25 102.2019 120.3165 117.1345 122.5408 112.1759 123.1058 118.7124 118.1806 117.617 122.2098 120.1643 120.7723 120.0326 119.1898 121.3048 119.7788 118.9164 120.9195 119.3653 119.7138 121.7694 118.8424 119.3852 120.3381 119.5024 120.1593 120.4294 119.573 119.9965 119.4141 119.0374 121.5483 118.6296 120.7118 120.657 120.2437 119.7251 120.0303 120.1048 119.7209 120.1738 119.6875 120.1484 120.1641 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 28 26 26 27 27 2 2 8 8 9 9 6 6 9 9 6 6 8 8 4 4 5 5 6 6 12 12 6 6 11 11 3 3 5 5 5 5 18 18 8 8 19 19 7 7 20 20 7 7 21 21 1 1 9 9 11 11 23 23 12 12 24 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 8 8 8 8 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 6 5 10 5 10 5 7 4 7 4 7 3 10 3 10 13 18 13 18 11 12 11 12 15 20 15 20 16 21 16 21 14 19 14 19 1 14 1 14 13 22 13 22 17 23 17 23 17 24 17 24 10 22 10 22 16 25 16 25 15 25 15 -177.9873 -178.0332 2.0345 2.9861 -176.9461 178.597 -0.3133 -7.4158 171.5178 172.1665 -8.8999 1.906 -178.1612 -177.6784 2.2544 178.8404 -1.5949 -1.5565 178.0082 -63.19 115.9619 117.9268 -62.9213 179.8925 0.0652 0.7335 -179.0938 -179.2054 0.4246 -0.04 179.5899 178.4692 -0.8916 -1.4647 179.1745 179.8521 -0.0135 0.2889 -179.5767 -0.1048 -179.6356 179.2526 -0.2782 -0.8219 179.5098 179.0043 -0.664 -0.5683 179.6943 179.8034 0.0659 -178.9971 0.534 0.8689 -179.6 0.2087 -179.7269 179.876 -0.0596 0.4837 -179.5806 -179.78 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.60489999999987 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,7,13,5,8,6,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:28ClONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s4s5;s6;s3s5;s5;s8;s7;s7;s1s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s14;s15;s16;s17;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.994537 0.000000 5.923720 4.396811 0.000000 5.789521 1.398223 3.439073 0.000000 3.978045 3.628030 2.441665 2.394749 0.000000 5.153957 2.240560 2.877589 1.317303 1.489257 0.000000 5.911287 2.621315 3.548695 2.439605 2.545528 1.454143 0.000000 4.511112 4.457872 1.412744 3.244332 1.378697 2.486525 3.382682 0.000000 2.704389 4.418018 3.714481 3.210479 1.379966 2.454129 3.347379 2.416074 0.000000 3.999908 5.777415 2.420565 4.489106 2.388262 3.760244 4.626927 1.394893 2.789831 0.000000 5.936899 3.275954 4.849785 3.307351 3.388900 2.467587 1.394846 4.450347 3.700775 5.537074 0.000000 6.971207 3.272123 3.423612 3.305946 3.388512 2.467387 1.394849 3.747434 4.427704 5.004847 2.415927 0.000000 1.721312 5.746593 4.202433 4.464596 2.388881 3.738761 4.601005 2.789801 1.394725 2.416143 4.954521 5.532455 0.000000 2.702825 6.320861 3.700160 4.985478 2.757970 4.246971 5.125568 2.415975 2.415921 1.394912 5.747142 5.773268 1.394956 0.000000 7.014608 4.293008 5.794585 4.572186 4.636057 3.746763 2.416150 5.547136 4.958517 6.599328 1.395002 2.789859 6.112666 6.844544 0.000000 7.909188 4.289904 4.666564 4.571013 4.635674 3.746487 2.415978 5.000745 5.522224 6.159516 2.789641 1.394919 6.589754 6.866450 2.415964 0.000000 7.928263 4.718512 5.718761 5.087363 5.147249 4.243900 2.789756 5.776708 5.743269 6.869493 2.415891 2.416069 6.841198 7.342038 1.394734 1.394908 0.000000 2.859374 4.275363 4.590720 3.262649 2.150247 2.654194 3.378123 3.398942 1.086931 3.876749 3.357875 4.653714 2.158006 3.403057 4.624378 5.636119 5.623947 0.000000 4.849669 6.566119 2.655368 5.318695 3.381270 4.646267 5.448674 2.163089 3.876874 1.087113 6.446948 5.612535 3.396122 2.146858 7.433171 6.722250 7.554029 4.963802 0.000000 5.377593 3.465668 5.342015 3.369276 3.448258 2.696863 2.162326 4.702099 3.383474 5.672301 1.086936 3.405692 4.638017 5.645819 2.147255 3.876514 3.396018 2.750978 6.672667 0.000000 7.282150 3.458883 2.754405 3.375346 3.466866 2.709663 2.168853 3.460482 4.708186 4.729651 3.408709 1.084625 5.706160 5.715069 3.874098 2.136535 3.388331 5.124076 5.175693 4.317277 0.000000 2.865390 7.395490 4.565166 6.047427 3.844875 5.333938 6.184721 3.395558 3.406300 2.146276 6.762920 6.788441 2.163404 1.086984 7.813845 7.835910 8.299805 4.309073 2.456122 6.633051 6.701479 0.000000 7.325051 5.063747 6.804194 5.384728 5.440725 4.619768 3.400328 6.441656 5.544241 7.414072 2.154234 3.875915 6.649000 7.505015 1.086056 3.400187 2.154014 5.048778 8.289367 2.469715 4.960119 8.432205 0.000000 8.799400 5.057782 5.032018 5.382512 5.441172 4.619583 3.400229 5.591092 6.423499 6.709129 3.875632 2.154258 7.416944 7.542390 3.399948 1.085997 2.153881 6.630574 7.130452 4.962497 2.455345 8.470608 4.296839 0.000000 8.828516 5.697466 6.689244 6.151973 6.204701 5.329965 3.875822 6.791228 6.758550 7.838586 3.400103 3.400273 7.810090 8.299494 2.153911 2.154134 1.086066 6.611503 8.481656 4.290913 4.281165 9.221373 2.480778 2.480656 0.000000 6.469112 5.321842 1.011974 4.391916 3.342238 3.889358 4.502804 2.101871 4.514761 2.607955 5.801313 4.213218 4.771449 3.996958 6.671811 5.348637 6.479829 5.464370 2.406984 6.322939 3.423051 4.684670 7.690481 5.556136 7.392879 0.000000 6.500614 3.640676 1.010205 2.905145 2.679320 2.560347 3.156043 2.110387 4.050533 3.328018 4.536778 2.919546 4.798781 4.512503 5.456115 4.208244 5.322735 4.759949 3.648111 5.101764 2.138894 5.446187 6.499972 4.561323 6.300285 1.741395 0.000000 7.448434 0.971977 4.921868 1.855951 4.247723 3.005755 3.578963 5.015403 4.977271 6.282698 4.194634 4.190966 6.252195 6.814650 5.209458 5.206331 5.647338 4.816558 7.038597 4.262566 4.255508 7.862128 5.921938 5.915589 6.597288 5.788028 4.146473 0.000000 0.6580963 0.2593641 0.2367303 -9.94414 -9.94344 -9.91587 -9.91298 -9.90866 -9.90828 -9.90593 -9.90538 -9.90431 -9.90403 -9.90389 -9.90338 -9.17728 -7.00253 -6.98905 -6.98873 -1.01995 -0.85144 -0.81738 -0.81457 -0.78179 -0.75675 -0.69855 -0.68883 -0.68350 -0.65586 -0.59530 -0.56833 -0.55485 -0.55020 -0.51498 -0.49233 -0.48244 -0.48051 -0.44121 -0.42954 -0.41916 -0.41018 -0.40926 -0.39867 -0.39469 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69599 -18.80675 -14.05467 -14.00682 -9.95067 -9.94414 -9.94344 -9.91587 -9.91298 -9.90866 -9.90828 -9.90593 -9.90538 -9.90431 -9.90403 -9.90389 -9.90338 -9.17728 -7.00253 -6.98905 -6.98873 -1.01995 -0.85144 -0.81738 -0.81457 -0.78179 -0.75675 -0.69855 -0.68883 -0.68350 -0.65586 -0.59530 -0.56833 -0.55485 -0.55020 -0.51498 -0.49233 -0.48244 -0.48051 -0.44121 -0.42954 -0.41916 -0.41018 -0.40926 -0.39867 -0.39469 -0.38077 -0.37746 -0.36085 -0.35888 -0.34124 -0.33185 -0.32222 -0.31543 -0.31152 -0.30753 -0.26307 -0.25005 -0.23925 -0.23095 -0.22970 -0.22357 -0.22184 -0.17460 -0.05165 -0.04619 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74380 1.22406 0.97422 1.00994 1.08536 0.92321 1.79766 1.78974 1.80184 0.22746 0.22802 0.22745 0.86191 0.76197 0.91136 0.83838 0.67688 0.94197 1.13244 0.85926 0.96183 0.92747 1.02455 1.27164 1.11713 0.30897 0.46987 0.31453 1.15903 0.83139 0.80954 0.77041 1.04432 1.00164 1.10810 0.30924 0.27533 0.38826 1.16019 0.82979 0.92941 0.79491 0.86515 0.92752 0.98704 0.04165 0.27328 0.19940 1.17419 0.81384 0.75136 0.34464 0.88236 0.91020 0.87707 -0.08998 -0.05622 0.03847 1.17430 0.81377 0.75742 0.49882 0.93805 0.80913 0.85120 0.05641 0.26833 0.10674 1.17427 0.81384 0.75963 0.36576 0.87012 0.91678 0.85611 -0.05343 -0.16056 0.01305 1.17435 0.81388 0.76527 0.32925 0.89729 0.83758 0.85982 -0.05570 0.02793 0.05201 1.17432 0.81392 0.75085 0.52247 0.89117 0.90508 0.84891 0.02382 0.15733 0.22546 1.17427 0.81407 0.74628 0.52357 0.89223 0.90374 0.86032 0.09130 0.17821 0.22532 1.17435 0.81398 0.75356 0.53261 0.87739 0.90558 0.84998 0.13420 0.10730 0.22146 1.17435 0.81397 0.75472 0.51863 0.87200 0.92249 0.83914 0.10395 0.21257 0.14005 1.17430 0.81398 0.74466 0.62160 0.89844 0.82452 0.89628 0.04942 0.02407 0.16638 1.17436 0.81405 0.75313 0.50606 0.92148 0.87835 0.83105 0.17390 0.01661 0.13245 1.17438 0.81410 0.75595 0.50974 0.86800 0.92419 0.83368 0.07562 0.16665 0.11379 1.17438 0.81409 0.75576 0.50953 0.87091 0.91113 0.84385 0.11626 0.04311 0.20725 1.17438 0.81413 0.75597 0.52004 0.88214 0.90416 0.83856 0.17640 0.02450 0.15235 0.51592 0.22360 0.51866 0.25233 0.51986 0.24425 0.52268 0.26305 0.51647 0.23390 0.52039 0.24559 0.52068 0.24714 0.52044 0.24522 0.49846 0.20018 0.49828 0.18309 0.49471 0.13415 -1.8562 2.9262 -0.9491 3.5929 -105.0838 -93.5521 -98.5829 6.8061 -4.2429 -4.6548 -6.0108 5.5208 0.4900 6.8061 -4.2429 -4.6548 -94.8097 76.4503 26.0315 -48.1249 26.6683 -44.3373 -38.5106 39.4006 -5.2906 -14.4735 -4190.2096 -1237.4592 -703.4057 305.3643 -20.1846 237.6250 -9.8811 -100.0497 89.2924 -915.8714 -786.0269 -300.9368 6.9268 -51.2768 35.3180 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 0 235.60489999999987 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,7,13,5,8,6,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:28ClONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s4s5;s6;s3s5;s5;s8;s7;s7;s1s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s14;s15;s16;s17;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.597109 0.000000 6.042571 4.010356 0.000000 6.487060 1.462015 2.633513 0.000000 4.138440 3.705412 2.468325 2.410428 0.000000 5.287652 2.323249 2.977053 1.336156 1.480254 0.000000 5.415009 2.690321 4.471142 2.486882 2.585614 1.502862 0.000000 4.661695 4.351205 1.381722 2.895799 1.449765 2.576282 3.930497 0.000000 2.795242 4.821929 3.744873 3.696895 1.427856 2.502142 2.928450 2.468961 0.000000 4.104777 5.773703 2.431854 4.321247 2.479679 3.860427 5.058042 1.429344 2.815651 0.000000 6.176436 2.948612 5.423626 3.188464 3.662755 2.539568 1.417879 4.974060 3.901721 6.107316 0.000000 5.302281 3.696661 5.231720 3.543908 3.233874 2.531007 1.418811 4.558378 3.222427 5.504982 2.446556 0.000000 1.829946 6.107213 4.213007 4.864956 2.458084 3.794412 4.321242 2.831867 1.397445 2.420600 5.264112 4.471186 0.000000 2.801988 6.529382 3.723581 5.139178 2.870029 4.349097 5.232445 2.474159 2.451886 1.402621 6.244559 5.487647 1.412077 0.000000 6.748453 4.070735 6.781923 4.521032 4.874880 3.834845 2.454491 6.256236 4.849979 7.310674 1.411513 2.822914 6.151689 7.283924 0.000000 5.972273 4.635901 6.631008 4.776654 4.566832 3.830930 2.457237 5.935475 4.332000 6.821946 2.825762 1.412453 5.499239 6.655493 2.445601 0.000000 6.660791 4.795831 7.303616 5.177721 5.247867 4.343037 2.840229 6.667386 5.034707 7.625406 2.450457 2.448928 6.259000 7.468993 1.414567 1.413834 0.000000 2.910103 4.877780 4.640174 4.016477 2.182225 2.697191 2.519614 3.461876 1.092463 3.907923 3.319565 2.653657 2.158647 3.435446 4.034579 3.518892 4.123565 0.000000 4.964855 6.447003 2.655320 4.991995 3.470147 4.750190 6.041941 2.181108 3.912080 1.096439 7.084098 6.509396 3.415662 2.163041 8.330018 7.852781 8.673029 5.004314 0.000000 6.597831 2.821395 5.296334 3.084964 3.853001 2.746759 2.176449 4.998505 4.266011 6.169035 1.094543 3.437695 5.577382 6.427488 2.177794 3.920232 3.442588 3.852821 7.075976 0.000000 5.064514 4.101739 4.942653 3.713263 3.095937 2.734009 2.178997 4.235814 3.095002 5.061074 3.439131 1.095690 4.166332 5.050173 3.918604 2.177845 3.441433 2.784364 6.014682 4.342194 0.000000 2.933059 7.615777 4.605159 6.214415 3.963858 5.442658 6.290724 3.465781 3.440976 2.175103 7.283840 6.471928 2.183051 1.093869 8.276813 7.581854 8.414847 4.333956 2.499330 7.465424 5.987414 0.000000 7.521267 4.688002 7.581411 5.269643 5.761532 4.711786 3.444552 7.108060 5.734933 8.165703 2.173990 3.918492 7.002385 8.137115 1.095583 3.439527 2.180022 4.912920 9.171678 2.504680 5.014180 9.115124 0.000000 6.246262 5.541084 7.338022 5.654301 5.292193 4.704371 3.446835 6.599018 4.942100 7.373882 3.921229 2.174711 5.958946 7.114863 3.440521 1.095488 2.180824 4.148276 8.387989 5.015674 2.503357 7.967060 4.348039 0.000000 7.380080 5.779334 8.397815 6.251535 6.316234 5.438773 3.935963 7.742979 6.010299 8.661147 3.443193 3.442389 7.168390 8.428943 2.181417 2.180925 1.095737 5.041689 9.719285 4.347845 4.347278 9.335929 2.513185 2.515040 0.000000 6.598112 4.876246 1.016893 3.571302 3.389981 3.993226 5.485125 2.088470 4.555617 2.630312 6.433045 6.202208 4.793814 4.027966 7.796693 7.608826 8.314095 5.520972 2.413737 6.265648 5.838681 4.735352 8.584916 8.277522 9.407375 0.000000 6.593514 3.082752 1.031235 1.825473 2.625616 2.573068 4.036804 2.066959 4.037619 3.349431 4.881343 4.915503 4.785907 4.535927 6.248875 6.275279 6.847379 4.761074 3.679079 4.696431 4.761380 5.492651 7.006117 7.045667 7.937523 1.796011 0.000000 8.371708 0.992226 4.081339 1.932669 4.338879 3.099224 3.667045 4.713562 5.577999 6.138289 3.890303 4.640860 6.790071 7.050338 4.989427 5.588192 5.742330 5.748749 6.673602 3.619705 4.951713 8.114564 5.520245 6.457973 6.695515 4.807609 3.065213 0.000000 0.5387599 0.3147531 0.2118693 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 42005 LenC2= 7428 LenP2D= 24534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.78D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1145.44523588007 -1145.51309372813 -0.067857848059 -1145.66150313886 -0.148409410724 -1145.29658192786 0.364921210993 -1145.66766682937 -0.371084901512 -1145.71091192892 -0.043245099545 -1145.71149026466 -0.000578335743 -1145.71151773296 -0.000027468303 -1145.71152670326 -0.000008970296 -1145.71164253186 -0.000115828594 -1145.71164221405 0.000000317806 -1145.71164280664 -0.000000592590 -1145.71164286266 -0.000000056019 -1145.71164292470 -0.000000062040 -1145.71164292700 -0.000000002301 -1145.71164292714 -0.000000000140 -1145.71164292715 -0.000000000012 -1145.71164293 17 1.142193939640e+03 -5.139614675311e+03 1.627603868118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.30267780e-01 1.15125624e+00 -3.73406836e-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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.025743286 -0.039641961 0.011531746 -0.032607788 -0.001439942 0.004869112 0.006290291 -0.011546681 0.002924939 0.035153873 -0.003101948 -0.014458797 -0.032768517 -0.004676352 0.025167950 0.013802954 0.011624844 0.012569189 -0.001664087 -0.001552038 -0.004258082 -0.006196148 0.042301456 -0.022528952 0.011283025 -0.014881067 0.003426201 0.014040772 -0.001814719 -0.008000547 0.000574809 -0.011578456 0.004786405 -0.005901432 0.008910467 -0.006689656 -0.014739700 0.021507666 -0.006283703 0.008476273 0.002929062 -0.007406076 -0.002348262 -0.009795031 0.002582319 -0.005056571 0.005404904 -0.006535239 -0.010697977 -0.004655769 -0.006585119 -0.001916495 -0.002520325 0.003192325 0.002011000 0.004423041 -0.003347157 0.003825041 -0.001974544 0.004416726 0.003754682 0.005268715 -0.000560498 0.005045662 -0.002270739 -0.001167748 -0.001973839 -0.006092239 0.001413626 -0.003183876 0.003853825 -0.004369697 -0.005411696 -0.002492407 -0.003207454 0.000731783 0.002793039 -0.001380807 -0.002922424 0.002345628 0.003183837 -0.003344641 0.008671573 0.016715159 0.042301456 0.012220566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.74929422125 -1145.74931862143 -0.000024400183 -1145.74931852662 0.000000094818 -1145.74931872299 -0.000000196374 -1145.74931874775 -0.000000024760 -1145.74931875353 -0.000000005776 -1145.74931875374 -0.000000000216 -1145.74931875379 -0.000000000044 -1145.74931875382 -0.000000000036 -1145.74931875 9 1.141047984419e+03 -5.102787908065e+03 1.609959766729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.690934 -18.807127 -14.054908 -14.004713 -9.961844 -9.958644 -9.951880 -9.927611 -9.924268 -9.918057 -9.913633 -9.911909 -9.911432 -9.910923 -9.910829 -9.910609 -9.910176 -9.169941 -6.995680 -6.981861 -6.981793 -0.987122 -0.852212 -0.810434 -0.793632 -0.775248 -0.741916 -0.697481 -0.682429 -0.678613 -0.649997 -0.590922 -0.570713 -0.550876 -0.541641 -0.509507 -0.493308 -0.479521 -0.470079 -0.433160 -0.425132 -0.415729 -0.409181 -0.401337 -0.392522 -0.387756 -0.378527 -0.375460 -0.364366 -0.342905 -0.336184 -0.327184 -0.323155 -0.313552 -0.307201 -0.305884 -0.262903 -0.258730 -0.249123 -0.242551 -0.231240 -0.228584 -0.208687 -0.174271 -0.080245 -0.048130 -0.041357 -0.024747 -0.008401 0.002663 0.015605 0.061326 0.077784 0.089242 0.097371 0.109606 0.114804 0.128275 0.138993 0.139792 0.150549 0.153556 0.155397 0.159474 0.178705 0.194096 0.200105 0.211607 0.212934 0.230719 0.239301 0.257363 0.265418 0.269663 0.279464 0.282962 0.290954 0.299561 0.310977 0.319396 0.326491 0.340805 0.351218 0.354606 0.359744 0.361338 0.366323 0.370159 0.377058 0.384236 0.387728 0.389304 0.405213 0.409788 0.410682 0.417916 0.423258 0.427766 0.430626 0.450810 0.457490 0.465070 0.476290 0.480545 0.490967 0.499373 0.526876 0.527966 0.548476 0.562874 0.579468 0.590586 0.596505 0.615014 0.622253 0.625165 0.628991 0.638273 0.649943 0.658778 0.683521 0.692270 0.703955 0.714993 0.727584 0.751843 0.781338 0.799785 0.807098 0.838439 0.854119 0.883758 0.907641 0.914441 0.920684 0.934406 0.953564 0.985765 1.002939 1.026736 1.038979 1.063694 1.086530 1.111870 1.130156 1.135227 1.147102 1.155510 1.192507 1.202755 1.241170 1.246686 1.322967 1.334061 1.412737 1.449403 1.466828 1.494832 1.644601 5.887601 5.919771 5.923293 8.831202 22.262807 22.417724 22.523844 22.549802 22.556350 22.580967 22.632246 22.661150 22.670688 22.689189 22.717466 22.772879 22.779572 31.484035 31.518154 41.451804 217.734777 137.016909 29.118073 22.047442 22.045590 15.956296 15.953298 15.955986 15.954392 15.953865 15.954896 15.953096 15.954469 15.956040 15.954491 15.954635 15.956076 15.955993 21.398128 20.479169 20.497657 20.497382 2.486601 1.812719 1.978943 2.028162 1.623124 2.312375 1.707000 1.644866 1.618326 2.069222 1.682835 1.421272 1.467182 1.609615 1.727521 1.427053 1.411038 1.182286 1.481914 1.778422 1.641491 1.379589 1.454546 1.572302 1.360312 1.233496 1.573590 1.211132 1.473522 1.891961 1.293022 1.214120 1.521142 1.502103 1.408036 1.548846 2.385902 1.886592 2.109088 1.259289 1.186035 1.715036 1.718476 1.769524 1.412419 1.414517 1.615362 2.657639 1.768198 2.531962 1.809356 1.517845 1.694940 1.261762 1.794292 1.380980 1.128118 1.153773 1.210987 1.402570 1.356200 1.384955 1.413126 1.403985 1.147143 1.895847 1.138498 0.934123 1.292331 1.033287 1.256771 1.637882 1.361545 1.499892 1.369723 1.347377 1.663672 1.547954 1.492211 1.625319 1.437496 2.054642 1.542901 1.682623 1.795752 1.843113 1.812292 1.537408 1.794869 2.030921 2.052971 1.987695 1.828295 2.154851 2.056173 2.181653 1.996160 2.190680 2.209385 1.833258 1.940405 1.840857 2.109741 2.185285 2.058555 2.302916 2.194341 2.104937 2.275257 2.005481 2.116971 2.255170 2.723954 2.637392 2.458628 2.608710 2.498871 2.270607 2.707223 2.341585 2.864457 3.136318 2.672485 2.374155 2.411997 2.503113 2.852382 2.690861 3.163092 2.463181 2.741311 2.896848 2.927639 2.929777 2.764035 2.928063 2.974489 2.965598 2.906350 3.079499 3.042760 2.995597 2.911006 2.789372 2.813719 3.181555 2.720304 2.933465 3.022012 2.640519 2.699359 2.781957 2.924150 3.140993 3.984717 3.508833 2.971628 4.721606 16.519798 16.521395 16.575408 34.866840 57.411132 57.404988 57.413643 57.407811 57.408078 57.403551 57.404957 57.395699 57.395728 57.399483 57.391369 57.382477 57.381362 80.068565 80.067366 105.851282 561.934994 1.141047984419D+03 PT4109.700S 2017-06-17T18:28:21.000+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 Cl O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.025226 -0.387701 -0.697253 -0.008330 0.354069 -0.274181 0.444430 0.298322 -0.313338 -0.409331 -0.370420 -0.351862 -0.213661 -0.201442 -0.236106 -0.246269 -0.242643 0.260479 0.229004 0.235890 0.214265 0.249630 0.234017 0.232177 0.234342 0.301364 0.318633 0.371141 0.00000 -9.95864 -9.95188 -9.92761 -9.92427 -9.91806 -9.91363 -9.91191 -9.91143 -9.91092 -9.91083 -9.91061 -9.91018 -9.16994 -6.99568 -6.98186 -6.98179 -0.98712 -0.85221 -0.81043 -0.79363 -0.77525 -0.74192 -0.69748 -0.68243 -0.67861 -0.65000 -0.59092 -0.57071 -0.55088 -0.54164 -0.50951 -0.49331 -0.47952 -0.47008 -0.43316 -0.42513 -0.41573 -0.40918 -0.40134 -0.39252 -0.38776 -0.37853 -0.37546 -0.36437 -0.34291 -0.33618 -0.32718 -0.32315 -0.31355 -0.30720 -0.30588 -0.26290 -0.25873 -0.24912 -0.24255 -0.23124 -0.22858 -0.20869 -0.17427 -0.08024 -0.04813 -0.04136 -0.02475 -0.00840 0.00266 0.01561 0.06133 0.07778 0.08924 0.09737 0.10961 0.11480 0.12828 0.13899 0.13979 0.15055 0.15356 0.15540 0.15947 0.17870 0.19410 0.20011 0.21161 0.21293 0.23072 0.23930 0.25736 0.26542 0.26966 0.27946 0.28296 0.29095 0.29956 0.31098 0.31940 0.32649 0.34080 0.35122 0.35461 0.35974 0.36134 0.36632 0.37016 0.37706 0.38424 0.38773 0.38930 0.40521 0.40979 0.41068 0.41792 0.42326 0.42777 0.43063 0.45081 0.45749 0.46507 0.47629 0.48054 0.49097 0.49937 0.52688 0.52797 0.54848 0.56287 0.57947 0.59059 0.59651 0.61501 0.62225 0.62516 0.62899 0.63827 0.64994 0.65878 0.68352 0.69227 0.70396 0.71499 0.72758 0.75184 0.78134 0.79979 0.80710 0.83844 0.85412 0.88376 0.90764 0.91444 0.92068 0.93441 0.95356 0.98576 1.00294 1.02674 1.03898 1.06369 1.08653 1.11187 1.13016 1.13523 1.14710 1.15551 1.19251 1.20276 1.24117 1.24669 1.32297 1.33406 1.41274 1.44940 1.46683 1.49483 1.64460 5.88760 5.91977 5.92329 8.83120 22.26281 22.41772 22.52384 22.54980 22.55635 22.58097 22.63225 22.66115 22.67069 22.68919 22.71747 22.77288 22.77957 31.48403 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97452 1.01039 1.08569 0.92956 1.80241 1.78743 1.79781 0.22747 0.22869 0.22821 0.91751 0.72628 0.85486 0.96194 0.68701 0.89262 1.13254 0.85920 0.96700 0.93866 0.97946 1.16075 1.23193 0.32222 0.36483 0.44572 1.15908 0.83129 0.81738 0.77292 1.03789 0.99449 1.11417 0.27797 0.23887 0.43565 1.16011 0.82990 0.90866 0.84409 0.80543 1.03842 0.94097 0.11577 0.28340 0.27454 1.17428 0.81392 0.74328 0.46894 0.87265 0.89335 0.85588 -0.09510 -0.11289 0.17275 1.17440 0.81377 0.76669 0.40928 0.91763 0.84090 0.80413 -0.02743 0.08629 0.14887 1.17433 0.81389 0.75261 0.43826 0.85041 0.83383 0.92244 0.01624 0.07233 -0.18842 1.17441 0.81391 0.76350 0.36557 0.92729 0.83165 0.79914 -0.08615 0.00758 0.11779 1.17435 0.81390 0.75010 0.56900 0.92082 0.90143 0.80105 0.04397 0.14192 0.16517 1.17431 0.81412 0.74489 0.54121 0.89508 0.90166 0.83785 0.10208 0.17480 0.22259 1.17440 0.81401 0.75549 0.54780 0.83907 0.82808 0.93830 0.13023 0.12385 0.20025 1.17440 0.81399 0.75324 0.55091 0.85500 0.83606 0.91758 0.13748 0.20639 0.12797 1.17442 0.81400 0.73867 0.67197 0.93822 0.77660 0.83809 0.01081 0.01152 0.18936 1.17440 0.81407 0.75482 0.52641 0.92376 0.87900 0.80794 0.13054 0.02088 0.19326 1.17441 0.81415 0.75538 0.52432 0.84538 0.83707 0.92285 0.13912 0.17741 0.03768 1.17441 0.81415 0.75531 0.52163 0.84286 0.82693 0.93540 0.10406 0.11516 0.13431 1.17443 0.81416 0.75617 0.53837 0.85373 0.83583 0.90995 0.18729 0.17961 -0.01405 0.51028 0.21173 0.51427 0.26533 0.51543 0.23837 0.51487 0.22863 0.51210 0.23618 0.51581 0.25611 0.51565 0.25375 0.51569 0.25406 0.49687 0.20815 0.46567 0.15639 0.48641 0.15143 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 Cl O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.080264 -0.402311 -0.679699 -0.201279 0.212934 0.065467 0.314069 0.285295 -0.281718 -0.408585 -0.351467 -0.373024 -0.163664 -0.225071 -0.227762 -0.224231 -0.235498 0.277992 0.220397 0.246199 0.256502 0.251723 0.228078 0.230599 0.230243 0.294972 0.377940 0.362164 0.00000 -2.67941347e-01 1.24847110e+00 6.97147681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6810 3.1733 1.7720 3.6978 -97.3125 -95.0355 -101.7562 13.6668 1.9390 3.5900 0.7222 2.9993 -3.7215 13.6668 1.9390 3.5900 -4.8295 90.3877 120.1254 -21.3672 23.9977 33.4317 -41.6744 24.5056 73.1152 -11.9351 -3631.1684 -1519.2598 -1051.3224 40.5660 347.6430 -114.2831 -292.5706 380.5400 -368.8153 -781.0489 -781.9230 -413.1179 -107.1391 117.0144 -60.4020 0 -1145.7493188 4.878E-9 3.919E-5 0.5369484,2.2298695,-2.7668178,10.1609678,1.4415832,2.6690667 C01 [X(C13H11Cl1N2O1)] -0.2679413 1.2484711 0.6971477 @ -0.000007561 0.000058212 0.000030413 -0.000092399 -0.000036285 -0.000013086 -0.000010923 -0.000004808 -0.000029173 0.000124117 -0.000060142 -0.000048015 0.000021524 -0.000038606 0.000015238 -0.000121978 0.000084335 0.000035014 0.000023702 -0.000009539 -0.000012041 -0.000062670 0.000061608 0.000066943 0.000056363 0.000042396 -0.000019165 0.000035878 -0.000055328 -0.000047874 0.000003251 -0.000021535 0.000010856 0.000001332 -0.000005977 -0.000005778 -0.000024341 -0.000129282 -0.000056923 0.000000032 0.000097189 0.000048173 -0.000001047 -0.000006246 -0.000021561 0.000015667 0.000007083 0.000015133 -0.000011078 -0.000017789 0.000009002 -0.000026118 -0.000005232 0.000001648 -0.000000838 0.000013978 0.000009657 0.000001340 0.000001523 0.000010722 0.000013509 0.000011001 -0.000003303 0.000008216 -0.000001764 -0.000005171 0.000003632 -0.000002564 0.000012161 0.000006942 -0.000001697 -0.000009346 0.000004086 -0.000005840 -0.000004164 -0.000020279 0.000007743 0.000012771 0.000059547 -0.000007111 -0.000018655 0.000000091 0.000024678 0.000016524 235.60489999999987 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,7,13,5,8,6,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:28ClONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s4s5;s6;s3s5;s5;s8;s7;s7;s1s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s14;s15;s16;s17;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000086654 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.60489999999987 0 1 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,7,13,5,8,6,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:28ClONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s4s5;s6;s3s5;s5;s8;s7;s7;s1s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s14;s15;s16;s17;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8807.inp" -scrdir="/scratch/" chk=000086654-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086654 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000163 0.000046 0.020758 0.006138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.343889e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.0307955300 200 464 200 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 28 28 28 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 0 235.60489999999987 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,7,13,5,8,6,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:28ClONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s4s5;s6;s3s5;s5;s8;s7;s7;s1s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s14;s15;s16;s17;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.597109 0.000000 6.042571 4.010356 0.000000 6.487060 1.462015 2.633512 0.000000 4.138441 3.705411 2.468325 2.410428 0.000000 5.287653 2.323248 2.977053 1.336155 1.480254 0.000000 5.415009 2.690320 4.471142 2.486882 2.585614 1.502862 0.000000 4.661695 4.351204 1.381722 2.895799 1.449765 2.576281 3.930497 0.000000 2.795243 4.821928 3.744873 3.696895 1.427856 2.502142 2.928450 2.468960 0.000000 4.104777 5.773704 2.431854 4.321247 2.479680 3.860427 5.058043 1.429344 2.815651 0.000000 6.176438 2.948612 5.423626 3.188464 3.662755 2.539568 1.417880 4.974060 3.901722 6.107317 0.000000 5.302281 3.696661 5.231719 3.543908 3.233874 2.531007 1.418811 4.558377 3.222427 5.504982 2.446557 0.000000 1.829947 6.107213 4.213007 4.864956 2.458084 3.794412 4.321242 2.831867 1.397445 2.420600 5.264113 4.471186 0.000000 2.801989 6.529382 3.723581 5.139178 2.870030 4.349097 5.232446 2.474159 2.451887 1.402621 6.244560 5.487647 1.412078 0.000000 6.748454 4.070735 6.781924 4.521032 4.874880 3.834846 2.454491 6.256236 4.849979 7.310675 1.411513 2.822915 6.151689 7.283925 0.000000 5.972273 4.635901 6.631008 4.776654 4.566832 3.830930 2.457237 5.935475 4.332000 6.821947 2.825762 1.412454 5.499239 6.655493 2.445601 0.000000 6.660792 4.795831 7.303616 5.177721 5.247866 4.343038 2.840229 6.667385 5.034707 7.625407 2.450457 2.448928 6.259000 7.468994 1.414567 1.413834 0.000000 2.910104 4.877780 4.640173 4.016476 2.182224 2.697191 2.519614 3.461875 1.092463 3.907923 3.319565 2.653657 2.158647 3.435446 4.034579 3.518892 4.123565 0.000000 4.964856 6.447003 2.655320 4.991994 3.470148 4.750190 6.041941 2.181109 3.912080 1.096439 7.084098 6.509395 3.415662 2.163041 8.330018 7.852781 8.673029 5.004314 0.000000 6.597832 2.821395 5.296334 3.084964 3.853000 2.746759 2.176449 4.998504 4.266011 6.169035 1.094542 3.437694 5.577383 6.427489 2.177794 3.920232 3.442588 3.852822 7.075976 0.000000 5.064515 4.101738 4.942653 3.713263 3.095937 2.734009 2.178997 4.235814 3.095002 5.061075 3.439131 1.095689 4.166332 5.050174 3.918604 2.177845 3.441432 2.784364 6.014683 4.342194 0.000000 2.933060 7.615777 4.605159 6.214414 3.963858 5.442658 6.290724 3.465781 3.440976 2.175103 7.283841 6.471928 2.183051 1.093868 8.276813 7.581854 8.414847 4.333956 2.499330 7.465425 5.987414 0.000000 7.521267 4.688002 7.581411 5.269642 5.761531 4.711786 3.444552 7.108060 5.734933 8.165703 2.173990 3.918491 7.002385 8.137116 1.095582 3.439527 2.180022 4.912920 9.171678 2.504680 5.014179 9.115124 0.000000 6.246262 5.541083 7.338021 5.654300 5.292193 4.704372 3.446834 6.599017 4.942100 7.373882 3.921229 2.174712 5.958946 7.114864 3.440521 1.095488 2.180824 4.148276 8.387989 5.015673 2.503357 7.967059 4.348039 0.000000 7.380080 5.779334 8.397815 6.251535 6.316233 5.438773 3.935963 7.742978 6.010298 8.661147 3.443193 3.442389 7.168389 8.428944 2.181416 2.180924 1.095736 5.041689 9.719284 4.347844 4.347277 9.335928 2.513184 2.515039 0.000000 6.598113 4.876245 1.016892 3.571302 3.389981 3.993225 5.485124 2.088471 4.555617 2.630312 6.433045 6.202207 4.793814 4.027966 7.796693 7.608826 8.314094 5.520971 2.413737 6.265648 5.838680 4.735352 8.584915 8.277521 9.407374 0.000000 6.593515 3.082752 1.031235 1.825473 2.625616 2.573067 4.036804 2.066959 4.037619 3.349431 4.881343 4.915502 4.785907 4.535927 6.248875 6.275279 6.847378 4.761073 3.679079 4.696430 4.761380 5.492651 7.006116 7.045666 7.937522 1.796011 0.000000 8.371709 0.992227 4.081339 1.932669 4.338879 3.099224 3.667046 4.713562 5.577998 6.138289 3.890302 4.640859 6.790070 7.050338 4.989427 5.588192 5.742330 5.748749 6.673601 3.619705 4.951712 8.114564 5.520245 6.457973 6.695515 4.807608 3.065213 0.000000 C13H11ClN2O 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 0 235.60489999999987 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,7,13,5,8,6,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:28ClONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;;s4s5;s6;s3s5;s5;s8;s7;s7;s1s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s14;s15;s16;s17;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5387599 0.3147531 0.2118693 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= 42005 LenC2= 7428 LenP2D= 24534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.78D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1145.50614731966 -1145.52853718026 -0.022389860596 -1145.66860254786 -0.140065367600 -1145.23731498547 0.431287562388 -1145.70371151521 -0.466396529743 -1145.74264088510 -0.038929369886 -1145.74818938992 -0.005548504820 -1145.74930575114 -0.001116361223 -1145.74933569120 -0.000029940063 -1145.74934593397 -0.000010242764 -1145.74936241300 -0.000016479029 -1145.74936237020 0.000000042794 -1145.74936262953 -0.000000259323 -1145.74936276935 -0.000000139820 -1145.74936282680 -0.000000057451 -1145.74936282820 -0.000000001405 -1145.74936282842 -0.000000000214 -1145.74936282840 0.000000000019 -1145.74936282841 -0.000000000008 -1145.74936283 19 1.141047708383e+03 -5.102787096953e+03 1.609959230211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083681. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.00D-14 1.15D-09 XBig12= 5.98D+02 1.62D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 1.21D+02 1.99D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 8.98D-01 1.55D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 8.58D-04 3.83D-03. 70 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 1.30D-07 3.03D-05. 12 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 1.32D-11 3.91D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 2.48D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.787 -4.452 205.130 -12.112 -4.186 98.684 423.420 15.828 436.876 -37.850 -15.455 186.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1746.300S 2017-06-17T18:35:57.000+02:00 -100.69094 -18.80713 -14.05491 -14.00472 -9.96185 -9.95866 -9.95190 -9.92762 -9.92427 -9.91807 -9.91364 -9.91191 -9.91143 -9.91093 -9.91084 -9.91061 -9.91018 -9.16995 -6.99569 -6.98187 -6.98180 -0.98712 -0.85221 -0.81044 -0.79364 -0.77525 -0.74192 -0.69749 -0.68243 -0.67862 -0.65000 -0.59093 -0.57071 -0.55088 -0.54164 -0.50951 -0.49331 -0.47953 -0.47008 -0.43316 -0.42514 -0.41573 -0.40918 -0.40134 -0.39252 -0.38776 -0.37853 -0.37546 -0.36437 -0.34291 -0.33619 -0.32718 -0.32316 -0.31356 -0.30720 -0.30589 -0.26290 -0.25874 -0.24913 -0.24255 -0.23124 -0.22859 -0.20869 -0.17427 -0.08025 -0.04814 -0.04136 -0.02475 -0.00841 0.00266 0.01560 0.06132 0.07778 0.08924 0.09738 0.10960 0.11477 0.12827 0.13898 0.13979 0.15054 0.15355 0.15540 0.15947 0.17868 0.19405 0.20009 0.21159 0.21289 0.23070 0.23924 0.25732 0.26539 0.26963 0.27945 0.28290 0.29094 0.29957 0.31096 0.31935 0.32647 0.34077 0.35121 0.35457 0.35975 0.36133 0.36632 0.37017 0.37705 0.38420 0.38775 0.38923 0.40519 0.40979 0.41068 0.41790 0.42322 0.42776 0.43060 0.45081 0.45747 0.46507 0.47627 0.48054 0.49102 0.49936 0.52686 0.52797 0.54847 0.56290 0.57949 0.59058 0.59651 0.61499 0.62225 0.62516 0.62898 0.63827 0.64994 0.65877 0.68350 0.69228 0.70395 0.71500 0.72760 0.75182 0.78134 0.79977 0.80708 0.83844 0.85412 0.88373 0.90764 0.91445 0.92068 0.93438 0.95356 0.98569 1.00293 1.02673 1.03898 1.06363 1.08655 1.11177 1.13017 1.13521 1.14711 1.15551 1.19252 1.20274 1.24112 1.24666 1.32295 1.33404 1.41273 1.44940 1.46683 1.49482 1.64459 5.88763 5.91976 5.92329 8.83120 22.26280 22.41772 22.52384 22.54980 22.55634 22.58096 22.63224 22.66114 22.67068 22.68918 22.71746 22.77287 22.77956 31.48403 31.51815 41.45180 217.73477 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 Cl O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.080243 -0.402296 -0.679669 -0.201164 0.213079 0.065163 0.314090 0.285323 -0.281679 -0.408655 -0.351615 -0.372898 -0.163719 -0.225013 -0.227765 -0.224276 -0.235453 0.278000 0.220400 0.246220 0.256488 0.251715 0.228078 0.230625 0.230233 0.294972 0.377897 0.362161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N C C C C C C C C C C C C C -0.080243 -0.040135 -0.006800 -0.201164 0.213079 0.065163 0.314090 0.285323 -0.003679 -0.188254 -0.105395 -0.116411 -0.163719 0.026702 0.000312 0.006350 -0.005219 0.00000 3.68920406e-01 1.40044420e+00 1.38077117e-01 2.23787211e+02 -4.45220663e+00 2.05129904e+02 -1.21116145e+01 -4.18606303e+00 9.86837464e+01 -6.9807 -0.0022 -0.0019 0.0010 7.2960 9.2856 23.7893 45.0838 63.5602 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2071 44.9884 63.5556 102.5180 119.2094 157.8195 203.8413 216.9855 256.7209 265.8473 291.0240 321.8341 348.4985 376.1408 388.5302 400.6440 443.1298 454.9547 460.1433 470.2429 536.0075 565.3813 611.3194 635.7203 653.8438 665.6258 702.0348 717.9612 726.4763 766.4526 775.2036 807.9972 818.7157 855.6015 894.3836 906.2616 927.2597 935.7469 968.5317 979.6195 989.9461 997.4590 1028.0716 1054.8290 1081.3604 1091.4876 1144.8979 1162.4811 1173.7826 1190.8927 1263.0310 1283.3522 1306.5262 1318.0380 1329.3322 1374.1647 1400.9840 1419.0741 1432.1394 1476.3819 1480.0248 1522.2718 1556.1729 1586.2382 1594.1365 1610.4417 1617.8905 3126.7296 3129.9097 3134.8226 3146.5669 3157.3668 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