Gaussian 09 GINC-KIMIK2023 CBGUSER 000166577 EM64L-G09RevD.01 10-Sep-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 201.56549999999993 0 1 AuxInfo=1/0/N:7,8,10,11,12,13,6,9,14,5,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:26ClO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s6;s9;s9;s10;s11;s1s12s13;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25257.inp" -scrdir="/scratch/" chk=000166577.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 000166577 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 4 4 5 6 7 8 9 15 16 17 18 19 20 21 22 10 11 12 23 13 24 14 25 14 26 1.7209 1.2338 1.2339 1.4938 1.5424 1.5291 1.5293 1.5106 1.1004 1.1002 1.0962 1.0974 1.0967 1.096 1.0973 1.0968 1.3853 1.3853 1.3949 1.0862 1.3949 1.0862 1.3948 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 4 6 6 7 5 5 5 9 9 15 5 5 5 17 17 18 5 5 5 20 20 21 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 5 5 6 7 8 7 8 8 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 126.4656 116.8768 116.6499 105.4016 105.9151 106.2539 113.7277 113.6654 111.1013 115.5669 110.0496 110.0732 107.9357 108.4861 104.0836 110.7332 111.9482 112.6647 106.4722 106.8785 107.8141 110.6463 111.9787 112.5696 106.6686 106.775 107.8854 119.3144 119.3164 121.3692 119.3175 121.2709 119.4115 119.3133 121.3232 119.3634 120.0007 119.1934 120.8059 120.0014 119.1905 120.8081 120.0035 119.9985 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 5 5 15 15 16 16 6 6 11 11 6 6 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 26 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 7 8 6 7 8 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 12 90.8306 -30.0043 -148.2391 -90.1134 149.0517 30.8168 -175.5777 -53.0304 61.121 -59.9974 62.5499 176.7012 68.4649 -168.9878 -54.8365 -172.385 -53.7379 67.9785 72.3375 -169.0154 -47.2991 -57.4238 61.2233 -177.0603 172.4722 53.6157 -68.1469 -72.0723 169.0712 47.3087 57.7218 -61.1346 177.1028 -89.9669 89.9948 146.3698 -33.6684 34.1664 -145.8719 179.9573 -0.1144 -0.0037 179.9246 -179.9629 0.1875 -0.0019 -179.8515 0.0167 179.9912 -179.9129 0.0616 -0.0055 -179.9681 179.8471 -0.1155 179.9966 -0.0242 0.0226 -179.9982 179.9977 0.0185 -0.0403 179.9805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 144 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5759 LenP2D= 19598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.37D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00269 0.00283 0.00353 0.00587 0.01633 0.02149 0.02157 0.02158 0.02158 0.02184 0.02213 0.02233 0.02260 0.04223 0.04649 0.04775 0.05242 0.05484 0.05621 0.05768 0.05879 0.06593 0.07352 0.09134 0.12669 0.13431 0.15217 0.15368 0.15775 0.15875 0.15957 0.15990 0.16000 0.16048 0.16142 0.16280 0.16428 0.18306 0.21180 0.21964 0.23337 0.23391 0.24888 0.25016 0.25372 0.26959 0.28661 0.30195 0.31295 0.32512 0.33495 0.33679 0.33969 0.33980 0.34078 0.34142 0.34265 0.35057 0.35128 0.35160 0.35274 0.35645 0.38518 0.42374 0.42980 0.45231 0.46491 0.47194 0.48006 0.65654 0.81633 RFO step: Lambda=-6.93450832D-08. 1 2 0.00079463 0.00000053 0.00000052 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.44624 2.42594 2.43385 2.98181 2.96957 2.89893 2.91756 2.87257 2.09109 2.08685 2.08495 2.08318 2.08394 2.08401 2.08656 2.08342 2.68289 2.68278 2.66958 2.07155 2.66946 2.07168 2.66067 2.06682 2.66083 2.06676 2.16871 2.07799 2.03643 1.81585 1.89633 1.85032 1.97310 1.96173 1.95553 1.99215 1.87850 1.87048 1.91744 1.92531 1.87566 1.89660 1.93918 1.95110 1.89503 1.89902 1.88181 1.90475 1.93390 1.93748 1.88827 1.90269 1.89585 2.10734 2.11350 2.06218 2.11883 2.08834 2.07594 2.11865 2.08914 2.07534 2.07133 2.10921 2.10262 2.07154 2.10940 2.10221 2.08000 2.07938 2.12376 2.07024 -0.03618 -2.14100 -1.06010 3.11666 1.01184 3.09352 -1.05662 0.95628 -1.13560 0.99745 3.01035 1.09953 -3.05061 -1.03771 -3.13232 -1.04844 1.05474 1.14453 -3.05478 -0.95160 -1.09383 0.99005 3.09323 -3.09852 1.10717 -1.00101 -1.12567 3.08002 0.97184 1.11868 -0.95881 -3.06699 -1.59792 1.56360 2.57371 -0.54796 0.50907 -2.61260 -3.13411 -0.00636 -0.01186 3.11588 3.13388 0.00398 0.01170 -3.11819 0.00300 3.13560 -3.12484 0.00776 -0.00268 -3.13561 3.12730 -0.00563 3.13831 0.00652 0.00567 -3.12612 -3.13847 -0.00668 -0.00550 3.12629 0.00005 0.00013 -0.00009 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00010 0.00011 -0.00002 -0.00007 -0.00014 0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00009 0.00007 0.00002 0.00004 0.00008 -0.00015 -0.00007 0.00011 -0.00001 0.00000 0.00003 0.00007 0.00001 -0.00001 -0.00010 -0.00007 0.00007 -0.00012 0.00000 0.00004 0.00008 0.00008 0.00000 0.00001 0.00001 -0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00005 0.00074 0.00076 0.00081 0.00068 0.00070 0.00075 -0.00052 -0.00049 -0.00055 -0.00043 -0.00041 -0.00047 -0.00041 -0.00038 -0.00045 -0.00098 -0.00098 -0.00091 -0.00104 -0.00104 -0.00096 -0.00112 -0.00112 -0.00105 -0.00013 -0.00019 -0.00017 -0.00012 -0.00018 -0.00015 -0.00013 -0.00019 -0.00016 -0.00010 -0.00012 -0.00014 -0.00016 -0.00002 -0.00004 -0.00006 -0.00001 -0.00004 0.00001 0.00005 0.00004 0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00020 0.00011 -0.00016 0.00008 -0.00009 0.00012 -0.00001 -0.00001 0.00006 0.00013 0.00005 0.00004 0.00001 0.00002 0.00004 0.00008 0.00007 0.00004 -0.00003 0.00003 -0.00003 0.00002 0.00001 0.00004 0.00002 0.00004 0.00021 -0.00008 -0.00012 0.00014 0.00013 -0.00030 -0.00001 0.00003 -0.00001 0.00017 0.00001 0.00011 -0.00015 -0.00015 0.00001 -0.00013 0.00011 0.00007 -0.00007 0.00000 0.00002 -0.00005 -0.00008 0.00012 0.00002 -0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00004 0.00007 0.00076 0.00063 0.00073 0.00017 0.00004 0.00014 0.00014 0.00008 0.00015 0.00039 0.00032 0.00039 0.00040 0.00034 0.00041 -0.00014 -0.00025 -0.00010 -0.00040 -0.00050 -0.00036 -0.00044 -0.00054 -0.00039 -0.00139 -0.00133 -0.00135 -0.00137 -0.00132 -0.00134 -0.00136 -0.00130 -0.00132 0.00047 0.00062 0.00044 0.00059 0.00062 0.00077 0.00010 0.00009 -0.00005 -0.00006 -0.00011 0.00000 0.00003 0.00014 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00010 -0.00009 -0.00001 0.00003 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00005 0.00030 0.00022 -0.00018 0.00001 -0.00023 0.00013 0.00000 0.00003 0.00005 0.00010 0.00004 0.00000 -0.00001 0.00002 0.00002 0.00006 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00012 -0.00001 -0.00011 0.00018 0.00021 -0.00045 -0.00008 0.00014 -0.00001 0.00017 0.00004 0.00019 -0.00014 -0.00016 -0.00009 -0.00020 0.00017 -0.00005 -0.00007 0.00004 0.00010 0.00002 -0.00008 0.00014 0.00003 -0.00008 -0.00003 -0.00006 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00008 0.00003 0.00005 -0.00007 0.00001 0.00006 -0.00006 -0.00007 0.00013 0.00150 0.00139 0.00155 0.00085 0.00074 0.00090 -0.00037 -0.00041 -0.00041 -0.00005 -0.00009 -0.00008 -0.00001 -0.00005 -0.00004 -0.00112 -0.00123 -0.00101 -0.00143 -0.00154 -0.00132 -0.00155 -0.00166 -0.00144 -0.00152 -0.00152 -0.00152 -0.00149 -0.00150 -0.00149 -0.00149 -0.00149 -0.00149 0.00037 0.00050 0.00030 0.00044 0.00060 0.00074 0.00004 0.00008 -0.00009 -0.00006 -0.00007 0.00004 0.00007 0.00017 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00002 0.00003 -0.00001 0.00004 0.00000 -0.00005 -0.00001 -0.00005 3.44655 2.42617 2.43367 2.98182 2.96934 2.89906 2.91755 2.87260 2.09114 2.08696 2.08500 2.08318 2.08393 2.08403 2.08658 2.08348 2.68292 2.68280 2.66958 2.07156 2.66947 2.07169 2.66067 2.06684 2.66081 2.06677 2.16883 2.07798 2.03632 1.81603 1.89654 1.84987 1.97302 1.96187 1.95552 1.99231 1.87854 1.87066 1.91730 1.92514 1.87557 1.89640 1.93936 1.95105 1.89496 1.89906 1.88192 1.90477 1.93382 1.93762 1.88830 1.90261 1.89582 2.10728 2.11352 2.06222 2.11882 2.08836 2.07593 2.11864 2.08916 2.07532 2.07125 2.10924 2.10266 2.07147 2.10941 2.10227 2.07994 2.07931 2.12389 2.07174 -0.03479 -2.13945 -1.05925 3.11740 1.01274 3.09315 -1.05703 0.95587 -1.13565 0.99736 3.01026 1.09952 -3.05066 -1.03775 -3.13344 -1.04967 1.05373 1.14309 -3.05632 -0.95292 -1.09538 0.98839 3.09179 -3.10003 1.10565 -1.00253 -1.12716 3.07852 0.97035 1.11720 -0.96030 -3.06848 -1.59755 1.56410 2.57401 -0.54752 0.50967 -2.61187 -3.13406 -0.00629 -0.01195 3.11582 3.13381 0.00402 0.01177 -3.11802 0.00304 3.13563 -3.12483 0.00776 -0.00269 -3.13561 3.12720 -0.00572 3.13829 0.00655 0.00566 -3.12608 -3.13847 -0.00672 -0.00551 3.12624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000017 0.003047 0.000795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.282623e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 4 4 5 6 7 8 9 15 16 17 18 19 20 21 22 10 11 12 23 13 24 14 25 14 26 1.8237 1.2838 1.2879 1.5779 1.5714 1.534 1.5439 1.5201 1.1066 1.1043 1.1033 1.1024 1.1028 1.1028 1.1042 1.1025 1.4197 1.4197 1.4127 1.0962 1.4126 1.0963 1.408 1.0937 1.4081 1.0937 -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|-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 2 2 3 4 4 4 6 6 7 5 5 5 9 9 15 5 5 5 17 17 18 5 5 5 20 20 21 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 5 5 6 7 8 7 8 8 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 124.258 119.0598 116.6788 104.0406 108.6516 106.0156 113.0502 112.3989 112.0437 114.1416 107.63 107.1705 109.8613 110.312 107.4673 108.6672 111.1071 111.7899 108.577 108.8056 107.82 109.1343 110.8045 111.0097 108.1897 109.016 108.6244 120.7416 121.0949 118.1541 121.3999 119.653 118.9425 121.39 119.6986 118.9081 118.6783 120.8487 120.471 118.6905 120.8599 120.4477 119.175 119.1399 121.6827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 5 5 15 15 16 16 6 6 11 11 6 6 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 7 8 6 7 8 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 118.6161 -2.073 -122.6703 -60.7393 178.5716 57.9743 177.2456 -60.5399 54.7908 -65.0651 57.1494 172.4801 62.9985 -174.787 -59.4564 -179.4688 -60.0714 60.432 65.5766 -175.0261 -54.5226 -62.6716 56.7257 177.2292 -177.532 63.4364 -57.3536 -64.4962 176.4722 55.6822 64.0959 -54.9357 -175.7256 -91.5538 89.5876 147.4627 -31.3958 29.1674 -149.6912 -179.5711 -0.3646 -0.6797 178.5268 179.5578 0.228 0.6705 -178.6593 0.1717 179.6566 -179.0403 0.4447 -0.1538 -179.6574 179.1812 -0.3224 179.8119 0.3736 0.3249 -179.1133 -179.8209 -0.3825 -0.3151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 201.56549999999993 AuxInfo=1/0/N:7,8,10,11,12,13,6,9,14,5,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:26ClO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s6;s9;s9;s10;s11;s1s12s13;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.765244 0.000000 8.861794 2.203319 0.000000 8.212634 1.233841 1.233912 0.000000 6.810833 2.328108 2.325365 1.493762 0.000000 6.002099 3.086601 3.077311 2.415353 1.542353 0.000000 6.799071 2.583728 3.499111 2.412895 1.529081 2.571949 0.000000 6.944632 3.501808 2.591819 2.418417 1.529268 2.571192 2.521995 0.000000 4.491502 4.436448 4.479687 3.815395 2.582971 1.510598 3.130875 3.209834 0.000000 3.999944 5.495659 5.047733 4.656665 3.397220 2.500054 4.135563 3.428394 1.385346 0.000000 3.999984 4.916023 5.482574 4.598863 3.397478 2.500067 3.353857 4.248731 1.385332 2.415858 0.000000 2.703240 6.747035 6.419386 5.973485 4.631159 3.781853 5.097774 4.593906 2.399413 1.394861 2.789672 0.000000 2.703181 6.283983 6.766717 5.928610 4.631426 3.781899 4.487053 5.234756 2.399415 2.789616 1.394938 2.415857 0.000000 1.720891 7.082809 7.166835 6.512689 5.138378 4.281209 5.244417 5.378620 2.770611 2.415931 2.416013 1.394806 1.394814 0.000000 6.427035 2.837753 3.409474 2.591763 2.180209 1.100357 2.849487 3.505845 2.125191 3.324202 2.615283 4.477606 3.979766 4.737389 0.000000 6.436286 3.513816 2.879588 2.659191 2.180378 1.100180 3.513262 2.789745 2.132184 2.627179 3.327833 3.991029 4.483403 4.746316 1.735035 0.000000 5.982380 3.671439 4.369629 3.383449 2.174041 2.933697 1.096175 2.757006 2.943822 3.792976 2.980334 4.514658 3.857285 4.541976 3.368753 3.917265 0.000000 7.718121 2.656516 3.594434 2.624329 2.190163 3.522011 1.097419 2.805823 4.182572 5.081911 4.428882 6.038609 5.500468 6.219417 3.793866 4.343989 1.757307 0.000000 6.951419 2.478577 3.968518 2.751959 2.198478 2.774263 1.096727 3.493566 3.337403 4.565019 3.226900 5.473549 4.419725 5.413684 2.618985 3.789217 1.761395 1.773006 0.000000 6.145040 4.370470 3.678121 3.386947 2.172995 2.929303 2.757989 1.096022 3.023797 2.995617 3.962518 3.928544 4.707661 4.693507 3.939593 3.275337 2.538615 3.132781 3.764855 0.000000 7.851851 3.594673 2.671034 2.630789 2.190612 3.521701 2.805570 1.097295 4.244572 4.495980 5.171368 5.597950 6.153652 6.337624 4.332480 3.754101 3.129279 2.643836 3.831168 1.759332 0.000000 7.196472 3.974218 2.486155 2.758605 2.197513 2.771728 3.492877 1.096776 3.464163 3.403993 4.709167 4.638557 5.666220 5.637067 3.750082 2.542054 3.764419 3.830690 4.361521 1.760131 1.773751 0.000000 4.851102 5.560512 4.677939 4.555569 3.459029 2.716718 4.495911 3.150622 2.158963 1.086173 3.404074 2.147892 3.875747 3.396228 3.669658 2.454451 4.297148 5.329808 5.064469 2.843243 4.197594 2.802884 0.000000 4.850604 4.490880 5.482872 4.450892 3.460846 2.717661 3.127706 4.601035 2.159499 3.404427 1.086181 3.875802 2.147450 3.395976 2.441516 3.670152 2.942535 4.164603 2.657611 4.482526 5.410986 5.172195 4.308673 0.000000 2.866585 7.611149 7.042864 6.739940 5.424586 4.645028 5.989813 5.137924 3.380743 2.146209 3.876569 1.086975 3.406279 2.163308 5.416294 4.683309 5.388622 6.867495 6.460307 4.411400 6.100384 5.034363 2.458443 4.962726 0.000000 2.866556 6.867052 7.601392 6.668912 5.425121 4.645158 5.042559 6.135726 3.380825 3.876612 2.146329 3.406386 1.087074 2.163422 4.671009 5.420726 4.383175 6.006403 4.808407 5.610450 6.991266 6.652491 4.962767 2.457727 4.313781 0.000000 1.8864036 0.2503194 0.2385383 -9.97024 -9.92944 -9.92524 -9.92519 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71538 -18.80063 -18.80056 -14.20978 -9.97621 -9.97024 -9.92944 -9.92524 -9.92519 -9.92378 -9.92217 -9.92205 -9.90133 -9.90055 -9.19656 -7.02188 -7.00846 -7.00783 -1.16009 -0.99631 -0.84227 -0.80946 -0.78533 -0.70685 -0.70639 -0.64882 -0.64413 -0.62930 -0.58032 -0.55022 -0.50774 -0.49996 -0.47915 -0.47004 -0.45670 -0.44810 -0.42738 -0.41162 -0.40792 -0.39854 -0.39439 -0.37202 -0.36121 -0.35959 -0.34882 -0.33734 -0.32838 -0.32697 -0.31862 -0.30248 -0.28007 -0.27769 -0.25254 -0.25194 -0.24122 -0.22676 -0.11250 -0.05840 -0.05189 0.01443 0.05962 0.07705 0.08863 0.09011 0.09468 0.10900 0.11841 0.12084 0.13054 0.13926 0.14206 0.14595 0.15837 0.17210 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-0.00298 -0.00808 0.09339 -0.03582 0.08483 0.08994 0.06591 -0.00381 0.01049 0.00433 -0.00784 -0.00125 -0.00025 -0.00022 0.00330 0.00049 0.00003 -0.06832 -0.01119 -0.00644 -0.02042 -0.01865 -0.00388 0.01028 -0.02932 0.03619 0.03468 -0.00877 -0.00416 -0.02032 -0.03348 0.04550 -0.04783 0.05579 -0.01947 -0.05007 0.00773 -0.07824 -0.00830 0.05267 -0.04109 -0.00570 0.13488 -0.01997 -0.01722 -0.06039 0.01861 -0.02420 0.00222 -0.08179 0.05037 -0.09254 0.01061 0.02110 0.01603 -0.04695 -0.01228 0.02057 0.03661 0.02894 -0.02018 0.04902 0.06075 -0.04622 0.02146 0.01498 -0.06702 0.01733 -0.05422 -0.00139 0.06242 0.08202 0.01285 -0.02534 -0.07287 0.00274 -0.00264 0.00572 0.00295 0.00042 -0.02725 0.03644 -0.02484 -0.02240 -0.01675 0.00633 -0.12131 0.05728 0.15785 -0.14864 -0.01260 0.14213 0.20135 0.11227 0.09693 0.06508 0.49615 -0.16522 0.37636 -0.03954 0.16114 0.08891 0.68617 0.57938 0.01594 0.42990 -0.49542 0.35446 -0.48216 -0.62738 -0.03527 -0.01172 -0.00054 0.00291 0.01788 0.03551 0.01911 -0.00846 0.00553 -0.00885 -0.00076 0.00023 -0.00170 -0.00178 -0.00395 -0.01607 0.00166 -0.00058 -0.00012 0.00653 0.00012 0.00002 -0.00003 -0.00001 0.00030 0.00291 -0.00097 -0.00163 0.00148 0.00028 -0.00116 0.00133 0.00038 -0.00020 0.00339 -0.00009 0.00000 -0.00074 0.00156 -0.00029 -0.00602 0.00290 -0.00549 0.00028 -0.00871 -0.00069 0.00661 -0.00745 -0.00823 -0.01599 -0.00585 0.00867 -0.00613 -0.01102 -0.00149 -0.00144 0.08315 -0.02646 0.07573 -0.09500 0.00261 -0.00700 -0.00879 -0.00741 0.06466 -0.03961 0.09911 0.07666 0.06840 -0.00492 0.03054 0.00257 -0.02005 -0.00123 -0.00025 -0.00031 0.01107 0.00821 0.01633 -0.31315 0.09350 -0.09298 -0.10441 -0.13166 0.04379 0.05766 -0.16134 0.66184 0.12211 0.01931 -0.14421 -0.31321 -0.34131 0.53759 -0.20394 0.15472 0.00709 0.11080 0.01134 -0.58189 0.06138 0.47123 -0.38883 0.01425 1.15477 -0.52739 -0.22562 -0.87594 0.42732 0.07815 -0.15005 -1.68517 0.03890 -1.83366 0.22044 1.15477 0.81628 -0.43120 -0.38219 0.22374 0.60637 0.93608 -0.30795 0.41507 0.42368 -0.56472 -0.18566 -0.34379 -0.51560 0.91012 -1.19301 0.66854 0.86248 2.13659 0.50661 -0.30196 -0.11211 1.83718 -1.45450 0.44100 -0.08642 0.51593 -0.84792 0.20979 -1.05666 0.73882 0.11712 -0.08612 0.06282 -0.22689 -0.01946 0.63572 -0.58611 -1.41623 -0.61168 -0.59083 -1.76264 -0.28708 -1.45047 0.28450 -1.32890 -0.16484 -0.32879 -0.17875 -1.44310 -1.79388 0.02342 -1.38269 1.77080 -1.30029 1.30491 2.23646 0.06555 0.11348 0.00105 0.09655 -0.01958 -0.25078 -0.05887 0.05769 -0.08405 0.13978 0.02525 0.01510 0.00962 -0.00719 -0.00659 0.07453 0.00266 0.00036 0.00587 -0.05155 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 O 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 H 1S 2S 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 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 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 O 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 H 1S|2S|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 0.74381 1.22405 0.97432 1.00996 1.08777 0.92253 1.78389 1.80368 1.80146 0.22822 0.22683 0.22761 0.69060 0.94001 0.90509 0.53666 0.95016 0.94231 1.13263 0.85890 0.98387 0.91458 1.27008 0.98425 1.08236 0.39204 0.20868 0.35605 1.13263 0.85890 0.98382 0.91499 1.24075 1.02766 1.06806 0.37444 0.23304 0.35033 1.15957 0.83052 0.90655 0.54601 1.03177 0.95339 0.97671 0.18810 0.02849 0.28746 1.17442 0.81387 0.75330 0.42760 0.75429 0.92647 0.87269 0.00680 -0.06077 -0.00805 1.17421 0.81408 0.71997 0.71632 0.87256 0.95477 0.87431 0.07156 0.33515 0.13760 1.17418 0.81426 0.72444 0.70801 0.94175 0.88857 0.90731 0.22361 0.15574 0.20509 1.17418 0.81427 0.72472 0.70535 0.94198 0.87938 0.91587 0.22318 0.14917 0.21151 1.17433 0.81397 0.75665 0.34716 0.89926 0.93291 0.78525 -0.14086 -0.27658 0.18352 1.17434 0.81400 0.75388 0.53022 0.92231 0.94449 0.77456 0.06511 0.16931 0.23174 1.17434 0.81400 0.75411 0.52899 0.92290 0.94401 0.77451 0.06916 0.16414 0.22993 1.17435 0.81404 0.75259 0.50834 0.92517 0.93133 0.77789 0.04086 0.07058 0.22141 1.17435 0.81404 0.75256 0.50856 0.92414 0.93245 0.77776 0.03547 0.07777 0.22147 1.17436 0.81399 0.75275 0.61336 0.80054 0.96868 0.83632 -0.05254 0.02965 0.23742 0.51422 0.23752 0.51417 0.23832 0.51190 0.25915 0.51134 0.25104 0.51125 0.24584 0.51232 0.25761 0.51119 0.25203 0.51107 0.24549 0.51928 0.22919 0.51921 0.22894 0.51607 0.22818 0.51602 0.22801 -2.0867 -0.2424 1.0759 2.3603 -115.7451 -84.6552 -88.9258 -0.6043 5.5089 -0.1694 -19.3030 11.7868 7.5162 -0.6043 5.5089 -0.1694 44.8563 -0.9058 -15.7768 7.3879 -2.4120 15.4241 44.8786 0.2602 -6.2864 -0.5052 -5136.1129 -550.7577 -337.3658 3.2682 116.6442 1.4692 0.4851 25.6132 -0.1504 -877.9311 -821.5041 -159.0644 -2.7552 14.5347 2.7710 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 0 201.56549999999993 AuxInfo=1/0/N:7,8,10,11,12,13,6,9,14,5,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:26ClO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s6;s9;s9;s10;s11;s1s12s13;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.299785 0.000000 8.878090 2.273383 0.000000 8.451702 1.283754 1.287938 0.000000 6.971870 2.470953 2.444069 1.577905 0.000000 6.171864 3.448508 2.893417 2.482398 1.571428 0.000000 7.019479 2.712768 3.713057 2.528111 1.534046 2.590444 0.000000 6.966997 3.487482 2.895293 2.493527 1.543904 2.588822 2.552399 0.000000 4.651810 4.812217 4.318470 3.891636 2.595002 1.520099 3.173469 3.146463 0.000000 4.107132 5.824328 4.899124 4.738054 3.461748 2.555901 4.250166 3.404578 1.419723 0.000000 4.106892 5.434686 5.424539 4.771372 3.449046 2.560317 3.416254 4.198321 1.419668 2.435797 0.000000 2.794911 7.119111 6.305461 6.086753 4.712385 3.861689 5.244286 4.560431 2.470054 1.412682 2.826013 0.000000 2.794487 6.800866 6.725608 6.112894 4.702901 3.864494 4.587785 5.185541 2.469830 2.825741 1.412618 2.459155 0.000000 1.823673 7.516441 7.076080 6.648565 5.198921 4.348203 5.361000 5.312699 2.828139 2.426326 2.426496 1.407967 1.408050 0.000000 6.628609 3.314855 3.188551 2.666227 2.178797 1.106556 2.788505 3.517431 2.162896 3.403957 2.704441 4.587749 4.090495 4.836546 0.000000 6.631599 3.752753 2.481784 2.606454 2.171060 1.104314 3.507023 2.792661 2.166945 2.695741 3.417039 4.085526 4.597996 4.839576 1.782572 0.000000 6.115417 3.810187 4.565674 3.489097 2.157324 2.862835 1.103310 2.802019 2.874284 3.848270 2.855649 4.603411 3.804340 4.561890 3.195040 3.861623 0.000000 7.865009 2.659238 3.982825 2.773264 2.187801 3.548940 1.102369 2.791610 4.193713 5.141531 4.465981 6.116262 5.554820 6.271766 3.778818 4.335916 1.790937 0.000000 7.360862 2.644814 4.009265 2.786699 2.196667 2.822676 1.102775 3.519729 3.497482 4.777649 3.475637 5.755288 4.719515 5.707460 2.568857 3.787978 1.793833 1.781961 0.000000 6.049407 4.415538 3.911350 3.467310 2.171641 2.857231 2.822937 1.102812 2.838453 2.850523 3.773772 3.776671 4.520803 4.498892 3.858712 3.201153 2.622458 3.171879 3.838751 0.000000 7.801449 3.461570 3.248417 2.754844 2.194031 3.548988 2.776717 1.104159 4.166348 4.456000 5.082028 5.525843 6.046757 6.215910 4.350759 3.785165 3.125551 2.560244 3.790727 1.787622 0.000000 7.299212 3.874549 2.577977 2.704393 2.195374 2.815202 3.510646 1.102496 3.464999 3.444629 4.730352 4.674665 5.697675 5.650921 3.795548 2.568436 3.820785 3.790170 4.364928 1.795554 1.792262 0.000000 4.961910 5.798136 4.491923 4.593615 3.531906 2.761864 4.622312 3.176456 2.181117 1.096216 3.432992 2.167071 3.921798 3.416737 3.733721 2.493423 4.403063 5.406199 5.243334 2.787347 4.225569 2.878114 0.000000 4.961130 5.078782 5.464495 4.655043 3.509576 2.770003 3.155247 4.566340 2.181619 3.433391 1.096286 3.922162 2.166696 3.416717 2.514998 3.753783 2.740086 4.199986 2.884393 4.321251 5.338529 5.199367 4.345617 0.000000 2.924669 7.953242 6.937898 6.852279 5.528204 4.740334 6.164261 5.139336 3.462265 2.185503 3.919669 1.093715 3.447390 2.177240 5.538209 4.791227 5.531368 6.968804 6.754253 4.318610 6.064095 5.102516 2.504096 5.015745 0.000000 2.923486 7.445067 7.603578 6.893539 5.514116 4.744601 5.156780 6.097652 3.462122 3.919361 2.185535 3.447186 1.093681 2.177039 4.800836 5.551850 4.327063 6.081583 5.142742 5.437202 6.886862 6.692573 5.015340 2.503655 4.346053 0.000000 1.8418606 0.2374056 0.2274437 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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5725 LenP2D= 19415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.63D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.17084331175 -1052.20703893431 -0.036195622560 -1052.55406589225 -0.347026957934 -1052.56879554949 -0.014729657242 -1052.57992542228 -0.011129872790 -1052.58048963168 -0.000564209404 -1052.58055627178 -0.000066640102 -1052.58058936763 -0.000033095845 -1052.58059829313 -0.000008925502 -1052.58057816420 0.000020128934 -1052.58057849080 -0.000000326605 -1052.58057841783 0.000000072969 -1052.58057851342 -0.000000095591 -1052.58057855042 -0.000000036997 -1052.58057855148 -0.000000001061 -1052.58057855164 -0.000000000159 -1052.58057855165 -0.000000000008 -1052.58057855 17 1.049586723880e+03 -4.414534552593e+03 1.342609255654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.20982930e-01 -9.53836362e-02 4.23299158e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.044931719 0.000505941 0.009669495 0.034396686 0.061456285 -0.016503532 0.040018361 -0.056403012 -0.022393820 -0.030381040 -0.002920641 0.014179052 -0.015562584 -0.000899093 0.019753817 -0.005697780 0.000606558 -0.015701823 -0.011735172 0.007891224 0.006393519 -0.010712293 -0.009354989 0.004743628 0.039035226 -0.001139588 -0.003782261 -0.010247899 -0.010743317 0.002486061 -0.010371719 0.011040947 0.002118925 -0.005737405 -0.015220669 0.001398365 -0.005202971 0.015380820 0.001221854 0.028768046 -0.000398651 -0.005945355 0.004578114 0.006440843 0.001981548 0.004262811 -0.006341766 0.001934601 -0.005434528 -0.003227416 0.001038404 0.004595536 -0.001248169 0.000824589 0.002094632 0.001811799 -0.002656203 -0.005770092 0.002757937 0.001752676 0.004233742 0.001512606 0.001249658 0.002464692 -0.001390503 -0.002972266 0.003517396 -0.004531802 -0.001212866 0.003649326 0.004343134 -0.001185300 -0.004980595 -0.003488021 0.000813884 -0.004848772 0.003559543 0.000793350 0.061456285 0.015593960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.60345637838 -1052.60346732785 -0.000010949463 -1052.60346605148 0.000001276365 -1052.60346741299 -0.000001361507 -1052.60346744864 -0.000000035649 -1052.60346745620 -0.000000007561 -1052.60346745762 -0.000000001422 -1052.60346745763 -0.000000000011 -1052.60346745764 -0.000000000010 -1052.60346746 9 1.048473661479e+03 -4.370314608010e+03 1.321254445385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.711767 -18.808548 -18.806310 -14.204930 -9.987594 -9.980208 -9.941192 -9.934512 -9.934384 -9.931959 -9.931728 -9.929303 -9.910940 -9.907197 -9.190778 -7.016541 -7.002835 -7.002446 -1.113735 -0.960494 -0.823379 -0.794998 -0.770152 -0.704118 -0.703299 -0.647725 -0.644130 -0.625899 -0.577771 -0.548934 -0.509941 -0.480092 -0.473789 -0.460701 -0.452009 -0.445101 -0.429296 -0.413170 -0.405804 -0.398756 -0.388043 -0.371393 -0.364486 -0.361570 -0.350985 -0.336515 -0.330007 -0.329097 -0.322193 -0.294907 -0.277428 -0.274908 -0.254281 -0.253019 -0.243239 -0.230206 -0.128960 -0.064640 -0.062068 -0.024004 0.029424 0.069824 0.072180 0.082758 0.092312 0.104159 0.107537 0.118779 0.121653 0.132117 0.133513 0.139341 0.143875 0.154051 0.161825 0.164733 0.183715 0.186295 0.202446 0.206885 0.212254 0.223864 0.241715 0.259091 0.271377 0.277943 0.280808 0.296508 0.310567 0.315225 0.322260 0.322904 0.328430 0.339509 0.346235 0.356262 0.360557 0.372803 0.382277 0.383362 0.400206 0.412815 0.415636 0.436785 0.460715 0.474323 0.488186 0.498288 0.512909 0.533264 0.537490 0.555861 0.580968 0.587485 0.597583 0.613158 0.616954 0.629650 0.656728 0.676539 0.686666 0.688805 0.720886 0.728329 0.745626 0.775479 0.787993 0.824594 0.856137 0.889522 0.890485 0.899463 0.934890 0.958503 0.966836 0.994254 1.021252 1.031804 1.044819 1.086704 1.116450 1.122355 1.143431 1.186261 1.190884 1.197466 1.227387 1.266278 1.333794 1.348623 1.376298 1.452970 1.606577 1.726769 5.866463 5.897426 5.901569 8.794871 22.280467 22.464901 22.517086 22.548198 22.600980 22.615031 22.629431 22.661643 22.675220 22.758050 31.281434 41.451209 41.543272 217.696130 137.016893 29.116610 29.116625 22.047629 15.960029 15.956641 15.955883 15.954573 15.954822 15.954680 15.954776 15.955829 15.955604 15.955417 21.398088 20.479075 20.497515 20.497605 2.516811 2.837342 1.795311 1.709840 2.118443 1.610068 1.896938 1.378253 1.654119 2.082337 1.452450 1.619424 2.218508 1.501737 1.336603 1.697923 1.708597 1.960271 1.426515 1.184166 1.217645 1.240426 1.778731 1.197128 1.073873 1.135544 1.152186 1.562244 1.385994 1.369295 1.328423 1.768116 2.381066 2.472362 2.282687 1.196539 2.559923 1.700697 2.793441 1.386868 1.585461 2.639131 2.558210 1.751428 1.214177 1.267808 1.201216 1.482139 1.163915 1.312182 1.204289 1.325258 1.536432 1.336974 1.340713 1.355155 1.411311 1.328611 1.933359 1.423339 1.499026 1.421743 1.716121 1.965824 1.357520 1.323281 1.242886 1.530803 1.424090 1.330251 1.359264 1.807344 1.606291 1.751700 1.824673 1.936503 2.009496 1.891423 1.651976 2.367805 2.381268 2.008273 1.871810 1.802296 2.249736 2.077125 2.251707 2.066836 2.138678 2.223318 2.399291 2.036969 2.112769 2.156778 2.473854 2.538637 2.295472 2.930029 2.423938 2.549097 1.980492 2.626477 2.842628 2.483132 2.537089 2.554638 2.403516 2.581772 2.740764 2.511777 2.780327 2.865700 2.740035 2.818213 2.951627 2.943226 3.138327 3.063203 3.077116 2.832828 3.097405 2.833523 2.743534 2.847407 2.612048 2.652272 2.684035 2.864915 3.268258 2.955667 2.754832 2.959489 3.171475 3.079696 4.859043 5.324381 16.519024 16.515199 16.580264 34.858385 57.408460 57.419123 57.408360 57.408230 57.394934 57.397790 57.378127 57.392416 57.397621 57.383314 80.070721 105.849787 105.839359 561.915498 1.048473661479D+03 PT5774S 2017-09-10T02:49:10.000+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 Cl O O N C C C C C C C C C C H H H H H H H H H H H H 0.001059 -0.183452 -0.184620 0.091422 0.339402 -0.670530 -0.742964 -0.739617 0.524381 -0.379970 -0.376098 -0.216547 -0.218563 -0.174535 0.248259 0.247504 0.228952 0.237612 0.242909 0.230078 0.236773 0.243446 0.251532 0.251850 0.255746 0.255972 0.00000 -9.98021 -9.94119 -9.93451 -9.93438 -9.93196 -9.93173 -9.92930 -9.91094 -9.90720 -9.19078 -7.01654 -7.00283 -7.00245 -1.11373 -0.96049 -0.82338 -0.79500 -0.77015 -0.70412 -0.70330 -0.64773 -0.64413 -0.62590 -0.57777 -0.54893 -0.50994 -0.48009 -0.47379 -0.46070 -0.45201 -0.44510 -0.42930 -0.41317 -0.40580 -0.39876 -0.38804 -0.37139 -0.36449 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-0.40745 -1.89703 -0.13988 1.28393 2.08191 -0.56332 1.76750 2.23687 -0.00302 0.09090 0.00236 0.09356 -0.03747 -0.24675 -0.06440 0.05387 -0.06437 -0.14482 0.01677 0.01811 0.00586 -0.01920 -0.00751 0.08910 -0.00501 -0.00296 0.00311 -0.05054 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 O 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 H 1S 2S 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 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 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 O 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 H 1S|2S|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 0.74383 1.22402 0.97460 1.01040 1.08832 0.92771 1.78261 1.80337 1.80154 0.22887 0.22721 0.22793 0.66705 0.93171 0.90219 0.57816 0.96917 0.96254 1.13276 0.85882 0.99240 0.93007 1.14817 1.01457 1.12408 0.33428 0.27783 0.38020 1.13276 0.85882 0.99012 0.93420 1.31295 0.97958 0.99538 0.43539 0.26330 0.31233 1.15978 0.83045 0.90701 0.62279 1.00067 0.92840 0.94582 0.18048 0.08957 0.23787 1.17457 0.81385 0.75044 0.47814 0.71058 0.91560 0.86490 0.02058 -0.03806 0.00264 1.17425 0.81412 0.71991 0.72385 0.86003 0.95515 0.86675 0.06644 0.33928 0.12680 1.17420 0.81429 0.72430 0.70757 0.94003 0.87743 0.91037 0.21294 0.14442 0.20961 1.17421 0.81430 0.72412 0.71226 0.93923 0.87355 0.91026 0.21326 0.14418 0.20170 1.17440 0.81402 0.75430 0.39212 0.89202 0.91384 0.77470 -0.13533 -0.27061 0.19286 1.17440 0.81403 0.75371 0.55480 0.91036 0.93299 0.76655 0.06832 0.15952 0.24009 1.17440 0.81404 0.75376 0.55138 0.90981 0.93369 0.76663 0.06465 0.16128 0.23888 1.17438 0.81408 0.75311 0.52532 0.91384 0.92850 0.77467 0.03841 0.07776 0.22270 1.17438 0.81408 0.75314 0.52568 0.91483 0.92684 0.77517 0.04288 0.07041 0.22573 1.17451 0.81399 0.75120 0.64976 0.75257 0.95631 0.82145 -0.03348 -0.01633 0.23721 0.51163 0.25351 0.50907 0.22797 0.50793 0.26002 0.50798 0.25079 0.50866 0.25970 0.50765 0.25313 0.50889 0.25730 0.50754 0.24840 0.51487 0.24067 0.51506 0.24192 0.51126 0.23090 0.51130 0.23102 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 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.051229 -0.193176 -0.214827 0.097147 0.306768 -0.646562 -0.715156 -0.707067 0.497683 -0.374761 -0.368513 -0.222768 -0.223157 -0.107187 0.234855 0.262959 0.232051 0.241226 0.231637 0.239215 0.233803 0.244062 0.244458 0.243023 0.257837 0.257681 0.00000 -7.44964477e-01 6.06599884e-02 4.76878113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8935 0.1542 1.2121 2.2535 -119.9452 -83.3512 -90.5591 -0.3431 5.7566 -1.7749 -21.9933 14.6006 7.3927 -0.3431 5.7566 -1.7749 47.2412 10.3591 -13.4897 11.2847 0.6602 12.5610 43.0919 5.2152 -6.8814 -7.9144 -5524.3800 -543.1041 -361.9748 -53.9103 121.1775 -16.8902 -19.7206 43.7633 -20.8118 -896.0272 -881.9707 -164.1855 -30.8352 16.8415 -0.8724 0 -1052.6034675 7.915E-9 3.386E-5 -16.3514901,10.8552021,5.496288,-0.2550827,4.2799033,-1.3195578 C01 [X(C10H12Cl1N1O2)] -0.7449645 0.06066 0.4768781 @ -0.000045609 0.000001034 0.000014466 0.000069363 0.000096841 0.000042300 -0.000042654 0.000052756 0.000065624 -0.000041866 -0.000172648 -0.000117800 -0.000001994 0.000000538 -0.000029190 0.000030564 -0.000007480 0.000063154 -0.000002702 0.000034163 -0.000004084 0.000021096 0.000018616 -0.000024498 -0.000020247 0.000017187 -0.000005458 0.000004894 -0.000010200 0.000002066 0.000010578 0.000003883 -0.000000124 -0.000008956 -0.000004588 0.000004232 -0.000012808 -0.000001855 0.000000438 0.000066746 0.000002072 -0.000009817 -0.000007422 0.000009391 -0.000007039 -0.000007196 -0.000023975 -0.000022625 -0.000008097 -0.000001178 0.000004438 -0.000003455 0.000003741 0.000010545 0.000001726 -0.000000750 0.000002027 -0.000000237 0.000004175 0.000003736 0.000011138 0.000002090 0.000000905 -0.000005293 -0.000023667 -0.000001270 -0.000002009 -0.000006175 0.000003775 -0.000003570 0.000003789 -0.000002868 -0.000002135 -0.000006966 0.000005405 0.000000147 0.000009207 0.000001664 201.56549999999993 AuxInfo=1/0/N:7,8,10,11,12,13,6,9,14,5,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:26ClO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s6;s9;s9;s10;s11;s1s12s13;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000166577 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.56549999999993 0 1 AuxInfo=1/0/N:7,8,10,11,12,13,6,9,14,5,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:26ClO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s6;s9;s9;s10;s11;s1s12s13;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26786.inp" -scrdir="/scratch/" chk=000166577-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 000166577 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000546 0.000092 0.056449 0.022957 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.512108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.9830486945 172 396 172 56 56 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 26 26 26 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 0 201.56549999999993 AuxInfo=1/0/N:7,8,10,11,12,13,6,9,14,5,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:26ClO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s6;s9;s9;s10;s11;s1s12s13;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.299785 0.000000 8.878090 2.273382 0.000000 8.451701 1.283754 1.287938 0.000000 6.971870 2.470952 2.444068 1.577904 0.000000 6.171864 3.448508 2.893417 2.482398 1.571429 0.000000 7.019480 2.712767 3.713056 2.528110 1.534045 2.590444 0.000000 6.966997 3.487481 2.895292 2.493527 1.543905 2.588822 2.552399 0.000000 4.651810 4.812217 4.318470 3.891636 2.595003 1.520099 3.173469 3.146463 0.000000 4.107132 5.824328 4.899124 4.738054 3.461749 2.555901 4.250166 3.404578 1.419723 0.000000 4.106893 5.434686 5.424539 4.771371 3.449047 2.560317 3.416255 4.198320 1.419667 2.435796 0.000000 2.794911 7.119111 6.305460 6.086752 4.712385 3.861690 5.244286 4.560430 2.470054 1.412681 2.826013 0.000000 2.794488 6.800865 6.725607 6.112893 4.702901 3.864494 4.587785 5.185541 2.469830 2.825740 1.412618 2.459156 0.000000 1.823673 7.516441 7.076080 6.648564 5.198921 4.348203 5.361000 5.312698 2.828138 2.426325 2.426496 1.407967 1.408051 0.000000 6.628609 3.314855 3.188551 2.666226 2.178797 1.106556 2.788506 3.517431 2.162896 3.403957 2.704441 4.587749 4.090494 4.836546 0.000000 6.631599 3.752753 2.481784 2.606453 2.171060 1.104314 3.507023 2.792660 2.166945 2.695741 3.417039 4.085526 4.597995 4.839576 1.782573 0.000000 6.115417 3.810187 4.565674 3.489097 2.157324 2.862835 1.103311 2.802018 2.874284 3.848270 2.855649 4.603411 3.804340 4.561890 3.195040 3.861623 0.000000 7.865009 2.659238 3.982825 2.773264 2.187801 3.548940 1.102369 2.791610 4.193713 5.141531 4.465981 6.116262 5.554820 6.271766 3.778818 4.335916 1.790938 0.000000 7.360863 2.644814 4.009265 2.786699 2.196667 2.822676 1.102776 3.519729 3.497482 4.777650 3.475638 5.755289 4.719515 5.707461 2.568858 3.787979 1.793833 1.781961 0.000000 6.049407 4.415538 3.911350 3.467310 2.171642 2.857231 2.822937 1.102812 2.838454 2.850524 3.773772 3.776671 4.520803 4.498891 3.858713 3.201154 2.622457 3.171879 3.838751 0.000000 7.801449 3.461570 3.248417 2.754844 2.194032 3.548989 2.776717 1.104160 4.166349 4.456001 5.082029 5.525843 6.046757 6.215911 4.350760 3.785165 3.125551 2.560243 3.790728 1.787623 0.000000 7.299213 3.874549 2.577976 2.704392 2.195374 2.815201 3.510646 1.102496 3.464999 3.444629 4.730352 4.674666 5.697675 5.650921 3.795548 2.568436 3.820785 3.790170 4.364928 1.795555 1.792263 0.000000 4.961910 5.798136 4.491923 4.593615 3.531907 2.761865 4.622312 3.176455 2.181117 1.096216 3.432992 2.167071 3.921798 3.416736 3.733722 2.493423 4.403063 5.406199 5.243334 2.787347 4.225569 2.878114 0.000000 4.961130 5.078781 5.464495 4.655042 3.509576 2.770003 3.155248 4.566339 2.181619 3.433391 1.096287 3.922162 2.166695 3.416717 2.514998 3.753783 2.740086 4.199986 2.884393 4.321250 5.338529 5.199367 4.345617 0.000000 2.924670 7.953241 6.937898 6.852279 5.528205 4.740334 6.164261 5.139335 3.462266 2.185503 3.919669 1.093715 3.447391 2.177240 5.538210 4.791227 5.531368 6.968804 6.754253 4.318610 6.064096 5.102516 2.504096 5.015746 0.000000 2.923485 7.445067 7.603578 6.893539 5.514116 4.744601 5.156781 6.097651 3.462122 3.919360 2.185536 3.447186 1.093681 2.177039 4.800836 5.551850 4.327063 6.081584 5.142742 5.437202 6.886863 6.692573 5.015340 2.503655 4.346053 0.000000 C10H12ClNO2 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 0 201.56549999999993 AuxInfo=1/0/N:7,8,10,11,12,13,6,9,14,5,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:26ClO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s6;s9;s9;s10;s11;s1s12s13;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8418607 0.2374056 0.2274437 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= 6328 NPrTT= 31704 LenC2= 5725 LenP2D= 19415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.63D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.19275332750 -1052.17002413609 0.022729191410 -1052.56106992297 -0.391045786878 -1052.51412531306 0.046944609910 -1052.52538035299 -0.011255039927 -1052.60109704309 -0.075716690101 -1052.60333032783 -0.002233284738 -1052.60344425532 -0.000113927490 -1052.60347192487 -0.000027669559 -1052.60347326242 -0.000001337550 -1052.60346993131 0.000003331115 -1052.60347014400 -0.000000212690 -1052.60347004285 0.000000101147 -1052.60347014513 -0.000000102282 -1052.60347022193 -0.000000076795 -1052.60347022639 -0.000000004462 -1052.60347022665 -0.000000000257 -1052.60347022664 0.000000000013 -1052.60347022663 0.000000000003 -1052.60347023 19 1.048473651243e+03 -4.370314719712e+03 1.321254549548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281446. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.02D-15 1.23D-09 XBig12= 3.28D+02 1.05D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 3.12D+02 5.35D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 4.81D-01 1.50D-01. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 6.15D-04 3.02D-03. 54 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 9.53D-08 2.49D-05. 6 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 1.32D-11 3.32D-07. 2 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 2.26D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.781 1.545 124.621 -11.008 -1.718 79.149 319.133 13.498 297.886 -30.072 7.375 129.961 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1247.200S 2017-09-10T02:54:31.000+02:00 -100.71177 -18.80854 -18.80631 -14.20493 -9.98759 -9.98021 -9.94120 -9.93451 -9.93438 -9.93196 -9.93173 -9.92932 -9.91093 -9.90719 -9.19078 -7.01654 -7.00283 -7.00244 -1.11373 -0.96049 -0.82338 -0.79500 -0.77015 -0.70412 -0.70330 -0.64771 -0.64413 -0.62590 -0.57777 -0.54893 -0.50994 -0.48009 -0.47379 -0.46070 -0.45201 -0.44510 -0.42930 -0.41317 -0.40580 -0.39875 -0.38804 -0.37139 -0.36448 -0.36157 -0.35098 -0.33652 -0.33000 -0.32909 -0.32219 -0.29491 -0.27743 -0.27491 -0.25428 -0.25302 -0.24324 -0.23020 -0.12896 -0.06464 -0.06207 -0.02400 0.02942 0.06982 0.07219 0.08276 0.09231 0.10416 0.10755 0.11877 0.12166 0.13211 0.13351 0.13934 0.14386 0.15405 0.16183 0.16474 0.18371 0.18629 0.20245 0.20689 0.21225 0.22387 0.24173 0.25911 0.27138 0.27799 0.28083 0.29651 0.31057 0.31522 0.32226 0.32289 0.32842 0.33951 0.34624 0.35627 0.36057 0.37280 0.38227 0.38333 0.40022 0.41280 0.41566 0.43678 0.46072 0.47433 0.48819 0.49832 0.51290 0.53326 0.53749 0.55588 0.58098 0.58748 0.59759 0.61316 0.61695 0.62966 0.65673 0.67653 0.68666 0.68879 0.72089 0.72832 0.74562 0.77546 0.78799 0.82460 0.85615 0.88955 0.89047 0.89948 0.93484 0.95850 0.96684 0.99424 1.02125 1.03180 1.04486 1.08670 1.11645 1.12236 1.14343 1.18627 1.19088 1.19749 1.22740 1.26628 1.33377 1.34861 1.37631 1.45299 1.60658 1.72680 5.86645 5.89742 5.90157 8.79487 22.28047 22.46490 22.51709 22.54820 22.60098 22.61503 22.62943 22.66164 22.67522 22.75805 31.28143 41.45121 41.54327 217.69613 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 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.051225 -0.193169 -0.214843 0.097151 0.306792 -0.646709 -0.715033 -0.707003 0.497589 -0.374770 -0.368465 -0.222742 -0.223166 -0.107170 0.234895 0.262985 0.232042 0.241216 0.231605 0.239211 0.233796 0.244028 0.244457 0.242998 0.257833 0.257697 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 Cl O O N C C C C C C C C C C -0.051225 -0.193169 -0.214843 0.097151 0.306792 -0.148829 -0.010170 0.010032 0.497589 -0.130314 -0.125467 0.035091 0.034531 -0.107170 0.00000 -7.54337856e-01 1.48825179e-01 4.41466164e-01 1.90781238e+02 1.54521821e+00 1.24621455e+02 -1.10076117e+01 -1.71845173e+00 7.91494961e+01 -9.5551 -1.8073 -0.0022 -0.0014 -0.0005 9.3775 31.0988 42.5825 53.4413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0313 42.4047 53.4030 75.0352 152.9807 172.2189 196.3011 227.5554 246.8935 272.8643 306.2195 311.7354 340.9963 371.5590 391.4340 400.2911 412.2512 487.8760 504.9723 577.9677 627.9582 636.9147 680.6577 720.6908 756.1394 772.9964 825.4196 833.8917 843.6253 905.4562 942.1761 949.3456 968.4813 978.3208 1001.5668 1015.9861 1074.2061 1096.8476 1133.7803 1134.1182 1186.6502 1208.7451 1214.7468 1227.1886 1290.0952 1304.3321 1312.5759 1376.6740 1379.4803 1396.6625 1399.6966 1406.9830 1461.7911 1462.2701 1472.3150 1478.5901 1478.7164 1490.0764 1584.7044 1600.6328 2998.2811 3000.2165 3004.6396 3067.9369 3096.2749 3103.7017 3108.3797 3111.1628 3133.0678 3135.6437 3170.3106 3173.4061 4.9681 8.7902 8.4822 3.8676 5.9700 8.2954 1.3414 2.2485 1.1185 2.8968 4.9376 4.3152 3.4704 3.0269 2.3286 4.9068 2.9047 3.8768 3.6137 4.2387 6.7591 4.1480 7.6021 4.0906 4.7023 4.7424 2.2469 1.2447 2.3229 1.6954 1.3844 1.3729 1.3651 1.9298 4.2530 1.3497 2.7691 1.4784 1.7932 1.3360 1.1312 3.4124 3.9743 3.4810 1.8138 1.5365 1.4217 3.3471 1.8160 2.4226 2.1546 1.7373 1.0566 1.0735 1.0972 1.7316 1.2459 1.0807 7.2257 6.2728 1.0375 1.0567 1.0375 1.1017 1.1000 1.1000 1.0998 1.1006 1.0899 1.0899 1.0950 1.0961 0.0028 0.0093 0.0143 0.0128 0.0823 0.1450 0.0305 0.0686 0.0402 0.1271 0.2728 0.2471 0.2378 0.2462 0.2102 0.4632 0.2909 0.5437 0.5429 0.8342 1.5704 0.9914 2.0751 1.2518 1.5840 1.6696 0.9020 0.5100 0.9740 0.8190 0.7241 0.7290 0.7544 1.0882 2.5137 0.8209 1.8826 1.0479 1.3581 1.0125 0.9385 2.9375 3.4553 3.0887 1.7786 1.5401 1.4431 3.7375 2.0361 2.7843 2.4871 2.0263 1.3302 1.3524 1.4013 2.2304 1.6051 1.4138 10.6912 9.4688 5.4952 5.6041 5.5186 6.1097 6.2135 6.2431 6.2610 6.2765 6.3034 6.3138 6.4844 6.5037 2.4771 0.1199 1.4838 0.4794 1.7779 2.7075 0.0948 0.1474 0.4713 0.9746 1.5429 1.0514 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