Gaussian 09 GINC-KIMIK2069 CBGUSER 000202897 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.6577999999998 0 1 AuxInfo=1/0/N:23,22,20,21,15,16,19,14,13,8,6,7,17,12,11,18,9,10,1,4,5,2,3/E:(3,4)(5,6)(11,12)(17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:40ClO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s5s6;s3s5s7;s5;s8;s11;s11;s12;s12;;s1s13s17;s14s17;s15;s16;s20s21;s17;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15664.inp" -scrdir="/scratch/" chk=000202897.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202897 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 19 20 20 21 21 22 23 23 23 18 9 10 6 7 8 9 10 11 9 24 25 10 26 27 12 28 29 13 14 15 16 18 30 19 31 20 32 21 33 18 19 23 34 22 35 22 36 37 38 39 40 1.7255 1.2079 1.2096 1.4889 1.49 1.5014 1.4387 1.4337 1.4592 1.5205 1.1227 1.1135 1.5229 1.1146 1.1197 1.5106 1.1179 1.1126 1.4044 1.4045 1.4029 1.4021 1.393 1.0925 1.3959 1.0908 1.3968 1.0913 1.3981 1.0878 1.4059 1.4032 1.4892 1.0901 1.399 1.0894 1.3982 1.089 1.0886 1.102 1.0971 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 7 9 9 10 4 4 4 9 9 24 4 4 4 10 10 26 4 4 4 12 12 28 2 2 5 3 3 5 5 5 13 8 8 15 11 11 18 11 11 19 12 12 20 12 12 21 18 18 19 1 1 13 14 14 17 15 15 22 16 16 22 20 20 21 17 17 17 38 38 39 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 7 8 8 10 11 11 9 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 5 6 6 5 7 7 13 14 14 15 16 16 18 30 30 19 31 31 20 32 32 21 33 33 19 23 23 13 17 17 17 34 34 22 35 35 22 36 36 21 37 37 38 39 40 39 40 40 109.6135 111.84 110.6729 122.5533 118.8027 118.5167 110.3617 108.2643 115.1244 107.7998 108.9902 105.9803 111.2187 114.9577 108.2967 108.325 107.4039 106.276 110.5552 107.3038 112.9148 108.3994 110.9696 106.4483 120.7489 122.4807 116.718 121.0219 121.538 117.373 119.7361 119.5663 120.6975 120.2366 119.8746 119.876 118.1968 121.0854 120.7032 119.6448 120.3788 119.9596 119.9623 119.6633 120.3711 119.8877 120.4915 119.6206 117.827 120.4421 121.7309 118.5101 118.9016 122.5881 121.045 119.3164 119.6385 120.1691 119.8397 119.9912 120.2209 119.8145 119.9645 119.8832 120.0404 120.0763 111.1527 112.9875 111.1633 107.2961 106.5869 107.3358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 11 11 9 9 11 11 9 9 10 10 4 4 24 24 25 25 4 4 26 26 27 27 4 4 28 28 29 29 5 5 14 14 5 5 13 13 8 8 16 16 8 8 15 15 11 11 30 30 11 11 31 31 12 12 32 32 12 12 33 33 19 19 23 23 18 18 23 23 18 18 18 19 19 19 15 15 35 35 16 16 36 36 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 23 23 23 23 23 23 22 22 22 22 22 22 22 22 9 24 25 9 24 25 10 26 27 10 26 27 12 28 29 12 28 29 2 6 2 6 3 7 3 7 13 14 13 14 2 5 2 5 2 5 3 5 3 5 3 5 15 16 15 16 15 16 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 1 17 1 17 17 34 17 34 22 35 22 35 22 36 22 36 1 13 1 13 14 34 14 34 38 39 40 38 39 40 21 37 21 37 20 37 20 37 -62.2418 179.9929 61.6352 174.6258 56.8605 -61.4972 59.3853 -64.1674 177.181 -176.7958 59.6515 -59.0001 -62.9358 179.0362 62.0564 174.5341 56.5061 -60.4736 177.1297 -5.4387 1.2956 178.7272 179.5553 2.49 -4.5993 178.3354 46.6266 -133.3593 -129.3774 50.6367 -147.658 34.9586 -29.6072 153.0094 84.9927 -92.3906 153.6727 -29.2782 -79.0694 97.9797 35.3377 -147.6131 -51.3492 129.9529 66.0065 -112.6914 -177.4385 3.8637 -179.7534 -1.1336 0.2323 178.8521 179.9953 -1.4943 0.0095 178.52 -178.7344 1.9209 -0.0366 -179.3813 178.5096 -1.3102 -0.193 179.9873 179.9108 -0.2559 1.2855 -178.8812 -0.2416 179.6254 -178.7583 1.1086 0.2148 -179.7659 179.5548 -0.4259 0.2457 -179.8394 -179.933 -0.0181 179.866 0.0334 -0.0774 -179.91 0.2196 -179.6469 -179.8378 0.2957 59.3935 -179.9142 -59.1629 -120.5477 0.1446 120.8959 -0.1627 179.895 179.8179 -0.1243 -0.0682 179.874 -179.9829 -0.0407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 12788 LenP2D= 40052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.70D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00409 0.00600 0.00716 0.00852 0.00909 0.01092 0.01165 0.01496 0.01564 0.01739 0.01871 0.02029 0.02062 0.02068 0.02076 0.02089 0.02092 0.02103 0.02105 0.02108 0.02110 0.02113 0.02114 0.02118 0.02122 0.02131 0.02774 0.03062 0.04599 0.04848 0.04965 0.06416 0.06517 0.06717 0.07268 0.07333 0.09797 0.09896 0.09920 0.10054 0.11604 0.13398 0.15657 0.15879 0.15969 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16018 0.16080 0.16450 0.18054 0.21076 0.21417 0.21930 0.22011 0.22435 0.22882 0.23218 0.23662 0.24424 0.24860 0.24982 0.24998 0.25041 0.25142 0.25551 0.26100 0.27241 0.29152 0.30299 0.30890 0.31430 0.31646 0.31800 0.32076 0.32198 0.32295 0.32555 0.33202 0.33387 0.33470 0.33500 0.33916 0.34194 0.34617 0.34711 0.34741 0.34843 0.34897 0.34951 0.35015 0.35311 0.37451 0.39507 0.39963 0.41605 0.41664 0.41736 0.41795 0.44795 0.45315 0.45565 0.45602 0.45826 0.45873 0.46359 0.49927 0.90367 1.00568 RFO step: Lambda=-4.10188939D-08. 1 2 0.00121575 0.00000059 0.00000032 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.45733 2.37115 2.37279 2.77905 2.77638 2.80378 2.70791 2.70110 2.75620 2.88213 2.08239 2.12268 2.88508 2.12370 2.08395 2.88257 2.09464 2.11522 2.66661 2.66404 2.67976 2.67591 2.65364 2.06464 2.66431 2.06530 2.66777 2.07075 2.67278 2.07411 2.67673 2.68185 2.86007 2.07024 2.67473 2.07085 2.67108 2.07073 2.07057 2.08900 2.08350 2.08891 1.93017 1.98203 1.97967 2.14634 2.06353 2.07249 1.96337 1.92074 1.96725 1.86594 1.87424 1.86689 1.96073 1.97366 1.92492 1.87239 1.85787 1.86810 1.96729 1.86082 1.95204 1.90977 1.90855 1.86150 2.11910 2.12718 2.03657 2.12718 2.12330 2.03239 2.07707 2.10524 2.10087 2.10090 2.10372 2.07793 2.06941 2.10793 2.10576 2.08407 2.09790 2.10111 2.10244 2.07266 2.10801 2.10457 2.08816 2.09046 2.02756 2.13648 2.11914 2.05147 2.07939 2.15233 2.13210 2.08351 2.06757 2.09816 2.09155 2.09348 2.09550 2.09200 2.09566 2.08774 2.09817 2.09726 1.94122 1.93534 1.94014 1.89191 1.86013 1.89253 -0.99804 -3.07663 1.12423 3.03643 0.95784 -1.12448 1.01569 -1.10694 3.08524 -3.01751 1.14304 -0.94796 -1.16625 3.02122 0.99273 2.89373 0.79802 -1.23048 -3.01761 0.09652 0.07970 -3.08936 3.03530 -0.07959 -0.06179 3.10650 1.06561 -2.07830 -2.11835 1.02092 -2.72571 0.44348 -0.61540 2.55380 1.38308 -1.73090 2.69117 -0.47706 -1.41257 1.70238 0.58257 -2.58566 -0.74233 2.43767 1.32496 -1.77823 -2.92519 0.25480 -3.14025 -0.01154 0.00365 3.13236 -3.13682 -0.01062 0.00242 3.12862 -3.10219 0.05269 0.00156 -3.12675 3.09693 -0.04604 -0.00676 3.13346 3.13688 -0.00624 0.00815 -3.13497 -0.00638 3.13594 -3.13255 0.00977 0.00435 -3.13786 3.13239 -0.00982 0.00606 3.14101 -3.13416 0.00080 -3.14067 0.00248 -0.00082 -3.14086 0.00394 -3.13838 -3.13593 0.00494 1.04010 -3.13642 -1.02969 -2.10333 0.00334 2.11007 -0.00509 3.14146 3.13713 0.00049 -0.00008 3.13656 -3.13503 0.00161 0.00004 -0.00002 -0.00002 0.00003 0.00005 0.00003 -0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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0.00003 0.00004 0.00004 0.00009 0.00002 0.00010 0.00002 0.00001 -0.00001 0.00010 0.00009 -0.00005 0.00001 0.00002 0.00007 -0.00007 -0.00006 0.00005 0.00005 0.00000 0.00007 -0.00011 -0.00004 0.00030 0.00029 0.00030 0.00042 0.00041 0.00042 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00004 -0.00003 -0.00002 0.00005 0.00002 0.00002 0.00009 0.00013 0.00005 -0.00007 -0.00004 -0.00003 -0.00003 0.00001 -0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00002 0.00000 -0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00016 -0.00003 -0.00007 -0.00006 0.00011 -0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00003 0.00000 -0.00005 -0.00002 0.00007 0.00003 -0.00002 0.00008 0.00006 -0.00005 -0.00001 -0.00001 -0.00007 0.00005 -0.00011 0.00005 -0.00002 -0.00006 0.00009 0.00013 -0.00011 -0.00002 0.00012 -0.00012 -0.00001 -0.00004 0.00002 0.00002 0.00005 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00003 0.00007 -0.00003 -0.00001 0.00004 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00016 -0.00016 -0.00012 0.00010 0.00010 0.00015 0.00003 -0.00003 0.00005 -0.00022 -0.00027 -0.00020 0.00028 0.00020 0.00028 0.00060 0.00053 0.00060 -0.00053 -0.00072 -0.00028 -0.00047 0.00049 0.00059 0.00023 0.00033 -0.00063 -0.00084 -0.00039 -0.00059 0.00035 0.00054 0.00035 0.00054 0.00035 0.00053 -0.00017 -0.00028 -0.00018 -0.00029 -0.00017 -0.00027 0.00130 0.00141 0.00142 0.00152 0.00132 0.00143 -0.00017 -0.00018 0.00004 0.00003 0.00012 0.00011 -0.00009 -0.00010 0.00010 0.00000 -0.00001 -0.00010 -0.00009 -0.00015 0.00001 -0.00005 0.00003 0.00003 0.00004 0.00004 0.00007 0.00002 0.00009 0.00003 0.00001 0.00001 0.00011 0.00010 -0.00002 0.00002 0.00004 0.00008 -0.00005 -0.00005 0.00005 0.00005 -0.00001 0.00005 -0.00010 -0.00005 0.00037 0.00034 0.00036 0.00046 0.00044 0.00046 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00003 3.45738 2.37117 2.37281 2.77914 2.77652 2.80383 2.70784 2.70106 2.75617 2.88210 2.08241 2.12267 2.88504 2.12370 2.08396 2.88256 2.09469 2.11519 2.66663 2.66404 2.67973 2.67595 2.65362 2.06462 2.66431 2.06530 2.66780 2.07073 2.67275 2.07410 2.67671 2.68186 2.86005 2.07023 2.67470 2.07085 2.67109 2.07073 2.07056 2.08900 2.08349 2.08890 1.93001 1.98199 1.97960 2.14628 2.06365 2.07244 1.96336 1.92074 1.96723 1.86594 1.87429 1.86687 1.96073 1.97362 1.92490 1.87246 1.85790 1.86807 1.96737 1.86088 1.95199 1.90976 1.90854 1.86143 2.11915 2.12706 2.03662 2.12715 2.12323 2.03248 2.07720 2.10513 2.10085 2.10103 2.10360 2.07793 2.06937 2.10796 2.10578 2.08412 2.09787 2.10109 2.10243 2.07264 2.10804 2.10458 2.08816 2.09044 2.02754 2.13650 2.11915 2.05144 2.07935 2.15240 2.13207 2.08351 2.06761 2.09818 2.09152 2.09348 2.09550 2.09201 2.09565 2.08773 2.09817 2.09728 1.94119 1.93534 1.94014 1.89190 1.86015 1.89254 -0.99820 -3.07680 1.12411 3.03654 0.95794 -1.12434 1.01572 -1.10697 3.08528 -3.01773 1.14277 -0.94816 -1.16598 3.02143 0.99300 2.89433 0.79855 -1.22988 -3.01814 0.09580 0.07942 -3.08983 3.03579 -0.07900 -0.06157 3.10684 1.06499 -2.07913 -2.11873 1.02033 -2.72536 0.44402 -0.61505 2.55433 1.38343 -1.73037 2.69099 -0.47734 -1.41275 1.70210 0.58240 -2.58593 -0.74103 2.43908 1.32638 -1.77671 -2.92387 0.25623 -3.14042 -0.01173 0.00369 3.13239 -3.13670 -0.01051 0.00233 3.12852 -3.10209 0.05269 0.00156 -3.12685 3.09684 -0.04618 -0.00675 3.13341 3.13691 -0.00621 0.00820 -3.13493 -0.00631 3.13596 -3.13247 0.00980 0.00436 -3.13785 3.13250 -0.00972 0.00604 3.14103 -3.13412 0.00087 -3.14071 0.00243 -0.00077 -3.14081 0.00393 -3.13833 -3.13603 0.00489 1.04047 -3.13607 -1.02932 -2.10286 0.00379 2.11053 -0.00510 3.14146 3.13711 0.00048 -0.00006 3.13657 -3.13505 0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.005156 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.265105e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 19 20 20 21 21 22 23 23 23 18 9 10 6 7 8 9 10 11 9 24 25 10 26 27 12 28 29 13 14 15 16 18 30 19 31 20 32 21 33 18 19 23 34 22 35 22 36 37 38 39 40 1.8295 1.2548 1.2556 1.4706 1.4692 1.4837 1.433 1.4294 1.4585 1.5252 1.102 1.1233 1.5267 1.1238 1.1028 1.5254 1.1084 1.1193 1.4111 1.4097 1.4181 1.416 1.4042 1.0926 1.4099 1.0929 1.4117 1.0958 1.4144 1.0976 1.4165 1.4192 1.5135 1.0955 1.4154 1.0958 1.4135 1.0958 1.0957 1.1055 1.1025 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 7 9 9 10 4 4 4 9 9 24 4 4 4 10 10 26 4 4 4 12 12 28 2 2 5 3 3 5 5 5 13 8 8 15 11 11 18 11 11 19 12 12 20 12 12 21 18 18 19 1 1 13 14 14 17 15 15 22 16 16 22 20 20 21 17 17 17 38 38 39 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 7 8 8 10 11 11 9 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 5 6 6 5 7 7 13 14 14 15 16 16 18 30 30 19 31 31 20 32 32 21 33 33 19 23 23 13 17 17 17 34 34 22 35 35 22 36 36 21 37 37 38 39 40 39 40 40 110.5906 113.5617 113.4267 122.9762 118.2316 118.7448 112.4928 110.0501 112.7151 106.9103 107.386 106.9651 112.3416 113.0825 110.29 107.2803 106.4484 107.0341 112.7175 106.6171 111.8435 109.4215 109.3519 106.6561 121.4155 121.8783 116.6868 121.8782 121.656 116.4475 119.0074 120.6215 120.371 120.373 120.5342 119.0569 118.5687 120.7757 120.6514 119.4085 120.2006 120.3849 120.4608 118.7545 120.7803 120.5828 119.6428 119.7744 116.1707 122.4113 121.4179 117.5406 119.1401 123.3192 122.1604 119.3765 118.4631 120.2156 119.8368 119.9476 120.0635 119.8628 120.0726 119.6188 120.2166 120.1641 111.2238 110.8866 111.1618 108.3983 106.5776 108.4338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 11 11 9 9 11 11 9 9 10 10 4 4 24 24 25 25 4 4 26 26 27 27 4 4 28 28 29 29 5 5 14 14 5 5 13 13 8 8 16 16 8 8 15 15 11 11 30 30 11 11 31 31 12 12 32 32 12 12 33 33 19 19 23 23 18 18 23 23 18 18 18 19 19 19 15 15 35 35 16 16 36 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 23 23 23 23 23 23 22 22 22 22 22 22 22 9 24 25 9 24 25 10 26 27 10 26 27 12 28 29 12 28 29 2 6 2 6 3 7 3 7 13 14 13 14 2 5 2 5 2 5 3 5 3 5 3 5 15 16 15 16 15 16 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 1 17 1 17 17 34 17 34 22 35 22 35 22 36 22 36 1 13 1 13 14 34 14 34 38 39 40 38 39 40 21 37 21 37 20 37 20 -57.1835 -176.278 64.4134 173.9748 54.8803 -64.4282 58.1949 -63.423 176.7711 -172.8906 65.4915 -54.3144 -66.8215 173.1032 56.879 165.7985 45.7232 -70.5011 -172.8962 5.5299 4.5665 -177.0073 173.9099 -4.5601 -3.5404 177.9895 61.0552 -119.0777 -121.3724 58.4947 -156.1719 25.4098 -35.2598 146.3219 79.2449 -99.1734 154.1926 -27.3337 -80.9343 97.5394 33.3789 -148.1474 -42.5323 139.668 75.9146 -101.8851 -167.6013 14.599 -179.9233 -0.6614 0.2093 179.4711 -179.7266 -0.6087 0.1387 179.2566 -177.7424 3.0187 0.0896 -179.1494 177.441 -2.6377 -0.3873 179.5339 179.73 -0.3577 0.4672 -179.6205 -0.3658 179.6761 -179.4821 0.5598 0.2493 -179.7862 179.4727 -0.5627 0.3469 179.9669 -179.5742 0.0457 -179.9469 0.1421 -0.0468 -179.9578 0.2256 -179.816 -179.6756 0.2829 59.5933 -179.7033 -58.9968 -120.5117 0.1916 120.8982 -0.2914 179.9925 179.7441 0.028 -0.0048 179.7114 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:23,22,20,21,15,16,19,14,13,8,6,7,17,12,11,18,9,10,1,4,5,2,3/E:(3,4)(5,6)(11,12)(17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:40ClO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s5s6;s3s5s7;s5;s8;s11;s11;s12;s12;;s1s13s17;s14s17;s15;s16;s20s21;s17;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.925088 0.000000 6.385082 4.603969 0.000000 7.438292 3.551182 3.580670 0.000000 5.160176 2.303436 2.303473 2.805493 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0.51788 0.23881 0.51880 0.24773 0.51921 0.24942 0.51890 0.24645 0.50715 0.24663 0.51393 0.25812 0.50719 0.24602 2.7530 -1.9828 1.5971 3.7498 -121.3287 -145.3738 -139.0146 2.2944 1.2416 -9.6762 13.9103 -10.1347 -3.7755 2.2944 1.2416 -9.6762 27.2621 -43.1804 43.6277 78.8329 -2.0877 52.3216 55.0183 -20.5909 18.9888 -2.1449 -11419.8314 -2147.1838 -743.2410 527.4150 -200.8987 191.3578 182.0048 -367.2840 216.4593 -2318.7790 -2167.7676 -466.4397 21.3884 -197.4131 81.2458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:23,22,20,21,15,16,19,14,13,8,6,7,17,12,11,18,9,10,1,4,5,2,3/E:(3,4)(5,6)(11,12)(17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:40ClO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s5s6;s3s5s7;s5;s8;s11;s11;s12;s12;;s1s13s17;s14s17;s15;s16;s20s21;s17;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.227423 0.000000 6.396812 4.685935 0.000000 7.454937 3.632485 3.624174 0.000000 5.240903 2.345679 2.348477 2.793361 0.000000 7.033402 2.433482 4.157284 1.470607 2.518445 0.000000 7.522430 4.148059 2.433028 1.469199 2.513522 2.416808 0.000000 8.827045 4.851595 4.839065 1.483696 4.270716 2.471526 2.468441 0.000000 5.657110 1.254758 3.658114 2.490967 1.432964 1.525157 2.895774 3.828113 0.000000 6.268241 3.652521 1.255628 2.488920 1.429362 2.903160 1.526721 3.824838 2.515178 0.000000 4.091926 2.786743 2.802894 4.220436 1.458516 3.858713 3.859790 5.703742 2.481522 2.485054 0.000000 9.049506 5.170982 6.041944 2.505239 5.117083 3.063141 3.812348 1.525390 4.400279 4.966801 6.464691 0.000000 2.773974 3.033452 3.885548 4.896205 2.472765 4.502800 4.831549 6.344463 3.092705 3.565648 1.411111 6.832365 0.000000 4.624676 3.807622 2.988663 5.222194 2.491850 4.870785 4.554589 6.674154 3.564015 3.107367 1.409750 7.605378 2.447491 0.000000 8.322612 5.139298 6.180668 2.971291 5.145986 3.501640 4.304650 2.554445 4.490886 5.155360 6.320982 1.418070 6.404925 7.597567 0.000000 10.241216 6.056470 7.309227 3.720957 6.309680 4.000940 4.974730 2.554751 5.430083 6.208397 7.671882 1.416032 8.057374 8.776975 2.442659 0.000000 2.806673 4.947756 4.984652 7.050615 4.316124 6.628200 6.638726 8.533023 5.147923 5.161491 2.857676 9.195402 2.482635 2.476279 8.857563 10.409169 0.000000 1.829540 4.160804 4.821346 6.287996 3.752037 5.867694 6.124596 7.742574 4.409217 4.753635 2.420401 8.226191 1.404246 2.795459 7.744896 9.445717 1.416464 0.000000 4.104942 4.758396 4.152532 6.549758 3.776350 6.160632 5.920698 8.018783 4.758251 4.435273 2.434574 8.876357 2.815531 1.409894 8.748459 10.064994 1.419173 2.406993 0.000000 8.920137 5.996632 7.521959 4.342337 6.344851 4.656811 5.707287 3.853866 5.567826 6.494184 7.417490 2.456347 7.313918 8.750303 1.411726 2.821557 9.795921 8.586086 9.826091 0.000000 10.738293 6.805801 8.477865 4.890339 7.325879 5.048782 6.232084 3.857062 6.355797 7.362582 8.603524 2.458368 8.803092 9.797526 2.824463 1.414372 11.224445 10.152795 11.020407 2.445163 0.000000 10.133398 6.781993 8.573988 5.144020 7.344363 5.326185 6.542411 4.367682 6.418319 7.488468 8.494230 2.842931 8.474789 9.788731 2.451025 2.449770 10.947470 9.765884 10.914969 1.415407 1.413474 0.000000 3.134973 6.320356 6.360762 8.557489 5.829605 8.119836 8.132671 10.038593 6.625023 6.640427 4.371151 10.669788 3.873280 3.863828 10.271487 11.882817 1.513483 2.568097 2.558119 11.149492 12.655490 12.319605 0.000000 7.197744 2.589228 5.139336 2.118531 3.345706 1.101956 3.376134 2.694856 2.125589 3.887842 4.546035 2.689567 4.917604 5.676627 2.975191 3.467803 7.173846 6.264743 6.877312 3.903569 4.297252 4.483599 8.625491 0.000000 7.800999 2.868090 4.546640 2.167990 3.081839 1.123272 2.756048 2.818499 2.147478 3.358339 4.379293 3.566385 5.214468 5.149268 4.315314 4.215972 7.106654 6.512769 6.472792 5.428899 5.355940 5.880453 8.584819 1.788406 0.000000 8.267971 4.512406 2.877572 2.171670 3.063571 2.753323 1.123812 2.828938 3.333523 2.147823 4.364652 4.289983 5.510761 4.807237 5.050591 5.233057 7.100573 6.749618 6.207294 6.433595 6.581578 7.097790 8.581027 3.773655 2.617551 0.000000 8.021781 5.140904 2.571538 2.120932 3.344302 3.379307 1.102780 2.690967 3.888355 2.121426 4.553001 4.029965 5.441635 5.202148 4.453702 5.223075 7.196294 6.686640 6.503308 5.856004 6.463298 6.732975 8.652040 4.217882 3.774047 1.790300 0.000000 9.241338 5.697163 4.784576 2.090598 4.730279 3.390162 2.575560 1.108436 4.581015 3.987700 6.119483 2.163303 6.779208 7.029922 2.963830 3.152031 8.902632 8.148779 8.362241 4.248867 4.383703 4.828567 10.393857 3.720889 3.762421 2.997180 2.317990 0.000000 9.555153 5.171354 5.280753 2.165660 4.731128 2.748872 2.851920 1.119328 4.201511 4.276934 6.189060 2.170548 6.976544 7.019108 3.459104 2.636650 9.045927 8.361558 8.405330 4.622372 4.046698 4.860508 10.559163 3.031715 2.629403 2.760438 3.191063 1.786830 0.000000 2.888935 2.876089 4.317392 4.583730 2.698554 4.214962 4.816267 5.944064 2.968074 3.792187 2.182352 6.214462 1.092561 3.441211 5.622980 7.430452 3.466013 2.174841 3.908026 6.414693 8.052014 7.605023 4.742659 4.421749 5.083642 5.622318 5.395342 6.410273 6.675874 0.000000 5.717533 4.208559 2.749152 5.172306 2.720242 4.882921 4.294819 6.542716 3.789910 2.973620 2.175294 7.635442 3.437869 1.092908 7.818607 8.751878 3.462030 3.888327 2.177390 9.054623 9.877193 10.016130 4.734889 5.813549 4.961317 4.312569 4.939480 6.858847 6.744903 4.345887 0.000000 7.456969 4.778839 5.412605 2.679573 4.482323 3.362101 3.851018 2.740272 4.059520 4.474784 5.557367 2.169498 5.572227 6.854256 1.095792 3.430077 8.008703 6.886811 7.950135 2.185642 3.920148 3.448669 9.402637 3.052257 4.342585 4.769163 3.940434 2.996486 3.801176 4.789461 7.146965 0.000000 10.908903 6.420827 7.518638 4.025973 6.628597 4.253066 5.101780 2.757933 5.760225 6.438284 8.040226 2.178806 8.582225 9.028441 3.438205 1.097572 10.837662 9.976687 10.365485 3.919109 2.178736 3.442454 12.330869 3.880336 4.184327 5.124295 5.375263 3.333560 2.378752 8.060328 8.876883 4.335727 0.000000 4.972342 5.670565 4.723964 7.382556 4.657394 7.006174 6.621341 8.825223 5.656535 5.159631 3.425125 9.773232 3.911041 2.168719 9.725971 10.940346 2.167066 3.402468 1.095524 10.842179 11.949405 11.907591 2.749928 7.781511 7.202203 6.777409 7.172631 9.136076 9.133677 5.003547 2.500145 8.941991 11.172053 0.000000 8.598646 6.317047 7.876235 5.006015 6.682657 5.304687 6.313690 4.728593 5.985173 6.915184 7.598824 3.446980 7.298512 8.977037 2.175600 3.917391 9.763920 8.479405 9.944545 1.095845 3.438914 2.180106 11.041883 4.554076 6.185636 7.146921 6.424473 5.048286 5.589080 6.317396 9.395816 2.517744 5.014937 10.995448 0.000000 11.723395 7.634458 9.443715 5.833606 8.274167 5.905461 7.139385 4.731425 7.245040 8.317143 9.564432 3.448307 9.792683 10.726821 3.920234 2.178212 12.192715 11.137655 11.962316 3.440006 1.095785 2.179659 13.623365 5.143549 6.068810 7.380170 7.385570 5.247827 4.727104 9.054623 10.766132 5.015885 2.505032 12.872324 4.346981 0.000000 10.723438 7.597032 9.596188 6.209037 8.303062 6.323910 7.616502 5.463330 7.342455 8.514173 9.389000 3.938628 9.263380 10.712371 3.444231 3.443510 11.736361 10.504492 11.789057 2.182872 2.180568 1.095698 13.064460 5.419238 6.878272 8.186230 7.801419 5.900582 5.935431 8.339223 10.991772 4.356309 4.347972 12.803100 2.513895 2.513132 0.000000 3.040373 6.961800 6.654351 8.944426 6.315272 8.643875 8.518145 10.408343 7.185884 7.023812 4.883535 11.000942 4.230247 4.514572 10.495623 12.266964 2.173476 2.896339 3.291915 11.338164 13.000909 12.574385 1.105450 9.127985 9.208551 9.064688 8.925677 10.682000 11.016709 4.984072 5.411323 9.563548 12.778715 3.521074 11.145084 14.003611 13.292963 0.000000 4.233528 6.925418 6.610349 9.081341 6.307620 8.651183 8.516349 10.562597 7.175744 7.007829 4.872117 11.307925 4.649497 4.060996 11.013036 12.511475 2.167041 3.472893 2.652528 11.962879 13.361188 13.110044 1.102543 9.245616 9.009923 8.851756 9.029186 10.894448 11.007747 5.611476 4.738137 10.156786 12.885670 2.381107 11.918842 14.315843 13.896815 1.790805 0.000000 3.031890 6.404089 7.157017 9.010128 6.312299 8.426116 8.729764 10.481998 6.905061 7.286041 4.880370 11.003665 4.226898 4.512672 10.568147 12.158244 2.172666 2.891539 3.293398 11.351575 12.851345 12.479026 1.105405 8.823537 8.880578 9.176156 9.329791 10.927350 10.990070 4.977082 5.413562 9.749207 12.627861 3.526688 11.209816 13.788759 13.166801 1.772352 1.791169 0.000000 0.4764930 0.1046048 0.0920178 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 12759 LenP2D= 39855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.21D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1414.31450655466 -1414.12519564120 0.189310913459 -1414.63809507993 -0.512899438732 -1414.71018501093 -0.072089930998 -1414.77442887494 -0.064243864016 -1414.78253767117 -0.008108796223 -1414.78330711349 -0.000769442325 -1414.78338027912 -0.000073165626 -1414.78338842250 -0.000008143380 -1414.78346528562 -0.000076863119 -1414.78346917808 -0.000003892460 -1414.78346694282 0.000002235260 -1414.78347062426 -0.000003681440 -1414.78347072281 -0.000000098556 -1414.78347072570 -0.000000002893 -1414.78347072597 -0.000000000268 -1414.78347072605 -0.000000000078 -1414.78347072604 0.000000000008 -1414.78347073 18 1.409742157469e+03 -7.171506440393e+03 2.419781357957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08310485e+00 -7.80083308e-01 6.28338979e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008009570 0.040915829 -0.021509644 -0.019265020 0.065748693 0.019106996 -0.042360730 -0.048884802 -0.027897899 0.002362603 -0.012987981 0.015330205 0.005935125 0.001142077 -0.003467492 0.011708390 0.008933186 -0.012597754 0.008459736 0.005214613 -0.015456993 -0.004436126 -0.002304923 -0.012554825 0.015234359 -0.056588362 -0.011934486 0.034985316 0.037600340 0.025540988 0.009990618 -0.003392125 0.002704229 -0.003042158 -0.010707818 0.005716999 0.008427846 -0.000464717 -0.000240289 0.005092033 -0.007343348 0.004763298 -0.005476183 -0.001074335 -0.006723271 0.001052080 -0.001700526 0.002653512 -0.003972100 -0.001599139 0.000620510 0.006994124 -0.026150567 0.013759242 -0.002025721 -0.003093476 0.001438277 -0.002070006 0.005606873 -0.008692313 0.008658256 0.002999572 0.007137579 0.006963496 0.008356519 -0.000813041 -0.013430595 0.003358244 -0.002075340 -0.009623957 -0.008414077 0.000498752 -0.000412051 -0.005275391 0.002445232 0.001250550 0.001356906 0.004770102 -0.004991905 0.005590148 0.006486290 -0.004298442 0.002132159 0.003933718 -0.001077070 0.000646234 0.003410841 -0.001125442 -0.000867012 -0.000419869 0.000652059 0.000082435 0.000978974 -0.002497574 -0.001360327 -0.000966428 -0.000312556 -0.004020840 0.004565068 -0.003182326 -0.001259069 0.000592136 -0.000354366 0.002523105 -0.003532927 0.003373675 0.001295861 0.003087946 0.002953714 0.003876026 -0.000554124 -0.000899422 0.001428953 -0.002596071 -0.000253832 -0.004266509 0.002253006 -0.000976829 0.002947572 0.000238868 0.065748693 0.013856704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1414.80048370209 -1414.80053194561 -0.000048243523 -1414.80053127261 0.000000672997 -1414.80053215640 -0.000000883785 -1414.80053223939 -0.000000082993 -1414.80053224823 -0.000000008842 -1414.80053224887 -0.000000000643 -1414.80053224896 -0.000000000081 -1414.80053224898 -0.000000000029 -1414.80053225 9 1.408800268786e+03 -7.131832512137e+03 2.400410600431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702714 -18.768593 -18.767388 -14.074362 -14.024425 -10.033616 -10.032300 -9.968377 -9.963154 -9.957241 -9.952748 -9.947869 -9.935271 -9.925583 -9.924464 -9.920100 -9.918910 -9.914518 -9.914212 -9.913147 -9.912839 -9.909441 -9.899055 -9.181738 -7.007377 -6.993894 -6.993441 -0.992208 -0.974414 -0.891404 -0.870697 -0.813123 -0.784705 -0.762775 -0.724403 -0.708465 -0.700932 -0.681079 -0.677714 -0.665264 -0.631101 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2.596029 2.711938 2.569017 2.802470 2.890258 2.879885 2.934263 2.821731 2.828484 2.889592 2.877661 2.879439 2.964186 2.901602 2.952739 2.922904 2.840595 2.955106 2.941981 2.929381 2.848247 2.591174 2.939440 2.745756 2.860020 2.716162 3.220369 2.705081 2.735615 2.746891 2.852687 2.942037 2.677486 2.765709 2.892158 2.741269 2.959459 2.964697 3.588005 3.274599 3.069162 3.993779 5.157822 5.128899 16.518632 16.579118 16.513533 34.874400 57.406619 57.406614 57.408060 57.407274 57.408376 57.410248 57.405711 57.395141 57.396034 57.401893 57.400493 57.395390 57.386422 57.387452 57.397033 57.398393 57.381395 57.384377 80.074571 80.071266 105.843768 105.844006 561.953176 1.408800268786D+03 PT5875.500S Tue Nov 7 05:37:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.004480 -0.161365 -0.168771 -0.122481 -0.339071 -0.459691 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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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70271 -18.76859 -18.76739 -14.07436 -14.02443 -10.03362 -10.03230 -9.96838 -9.96315 -9.95724 -9.95275 -9.94787 -9.93527 -9.92558 -9.92446 -9.92010 -9.91891 -9.91452 -9.91421 -9.91315 -9.91284 -9.90944 -9.89906 -9.18174 -7.00738 -6.99389 -6.99344 -0.99221 -0.97441 -0.89140 -0.87070 -0.81312 -0.78470 -0.76278 -0.72440 -0.70846 -0.70093 -0.68108 -0.67771 -0.66526 -0.63110 -0.60023 -0.59304 -0.56332 -0.55460 -0.55200 -0.53250 -0.50382 -0.48877 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6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22402 0.97467 1.01011 1.08830 0.92849 1.80289 1.78780 1.79685 0.22715 0.22866 0.22819 0.92651 0.73095 0.84358 0.95300 0.69100 0.87315 1.13254 0.85912 0.97856 0.86208 1.28367 1.04397 1.04300 0.38617 0.25520 0.34521 1.13254 0.85913 0.97783 0.86266 1.21732 1.14516 1.00901 0.32857 0.33471 0.32873 1.15937 0.83089 0.82876 0.74916 0.90520 0.97605 1.14137 0.09779 0.13017 0.29514 1.15927 0.83087 0.82460 0.76894 0.97943 1.00264 1.08770 0.17376 0.15301 0.35004 1.17426 0.81410 0.73048 0.67268 0.87843 0.92027 0.86821 0.10019 0.15960 0.12621 1.17427 0.81411 0.73182 0.65976 0.84456 0.85888 0.95975 0.05831 0.10305 0.23256 1.17431 0.81412 0.72959 0.68347 0.78423 0.91068 0.94745 0.05076 0.13777 0.25004 1.17460 0.81399 0.79865 0.25717 0.89555 0.81689 0.74926 0.11368 0.09352 0.13547 1.17459 0.81396 0.79718 0.26282 0.90747 0.81168 0.74291 0.08828 0.11006 0.14587 1.17435 0.81407 0.75949 0.33556 0.80456 0.91324 0.85979 -0.17989 -0.09097 0.07425 1.17440 0.81398 0.75513 0.40007 0.87240 0.85355 0.85582 -0.05395 -0.04204 -0.07052 1.17435 0.81397 0.75388 0.52612 0.92921 0.88641 0.81140 0.09181 0.14970 0.18700 1.17438 0.81402 0.75585 0.52818 0.91142 0.89821 0.80767 0.04559 0.18326 0.22520 1.17439 0.81402 0.75157 0.55911 0.89697 0.86604 0.84982 0.20102 0.07989 0.17631 1.17439 0.81406 0.75151 0.55469 0.87282 0.87521 0.86335 0.12676 0.18254 0.22920 1.17441 0.81396 0.75913 0.37554 0.90432 0.86792 0.80287 -0.16974 -0.13177 0.07643 1.17448 0.81383 0.74136 0.73112 0.94976 0.77080 0.81597 0.05783 0.04015 0.17675 1.17439 0.81404 0.75265 0.55272 0.93105 0.87369 0.80788 0.16418 0.12640 0.20123 1.17442 0.81414 0.75549 0.52711 0.86816 0.87481 0.85959 0.03663 0.13731 0.17836 1.17442 0.81414 0.75579 0.52142 0.88541 0.86179 0.85497 0.17491 0.05454 0.12208 1.17443 0.81417 0.75578 0.53630 0.87621 0.87920 0.84536 0.10854 0.16074 0.08990 1.17418 0.81432 0.72305 0.72431 0.86438 0.93695 0.93451 0.14755 0.24143 0.23614 0.50657 0.20610 0.50331 0.27519 0.50351 0.28349 0.50858 0.22478 0.51180 0.25660 0.51174 0.28770 0.50949 0.21770 0.51314 0.23454 0.51270 0.22464 0.51619 0.25081 0.51505 0.24717 0.51577 0.25473 0.51589 0.25616 0.51558 0.25336 0.50543 0.24711 0.51160 0.26488 0.50542 0.24637 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.059151 -0.189503 -0.195663 -0.113889 -0.330263 -0.444455 -0.437068 -0.482422 0.151235 0.145170 0.535545 0.441148 -0.323858 -0.343776 -0.369131 -0.444531 0.526933 -0.272048 -0.398226 -0.226018 -0.219477 -0.240617 -0.796821 0.287328 0.221498 0.213003 0.266638 0.231594 0.200558 0.272811 0.252316 0.262660 0.232999 0.237786 0.229500 0.227941 0.231059 0.247460 0.223521 0.248211 0.00000 1.01638515e+00 -8.37562067e-01 5.89947484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5834 -2.1289 1.4995 3.6680 -118.3959 -145.7123 -142.9985 2.3633 0.8488 -11.5593 17.3064 -10.0101 -7.2963 2.3633 0.8488 -11.5593 21.6661 -36.4279 47.5070 81.3539 -7.0776 59.0740 50.1965 -24.4297 22.9551 -3.6178 -11084.4351 -2181.3668 -912.5858 483.9561 -235.8251 179.8139 223.6585 -417.3654 259.7373 -2327.2816 -2229.5797 -502.3028 21.2630 -230.4597 77.9017 0 -1414.8005322 8.403E-9 2.123E-5 12.8668596,-7.4422745,-5.4245851,1.7570289,0.6310656,-8.5940208 C01 [X(C18H17Cl1N2O2)] 1.0163852 -0.8375621 0.5899475 @ -0.000007738 0.000018693 -0.000032620 0.000023467 -0.000007926 -0.000008520 0.000017948 0.000005594 0.000021205 0.000020353 0.000041267 -0.000045642 0.000029734 -0.000018985 0.000037100 -0.000046266 0.000007138 0.000051650 -0.000067858 -0.000044975 0.000038973 0.000033375 0.000016691 0.000045012 -0.000027632 -0.000007959 -0.000043599 -0.000001700 0.000031592 0.000003824 -0.000020284 -0.000002521 0.000005725 -0.000026709 0.000012345 -0.000026214 0.000005190 0.000036417 -0.000034937 0.000002584 0.000011486 -0.000011077 -0.000006715 -0.000002682 0.000008967 0.000016191 0.000002226 0.000003860 -0.000007961 0.000040192 -0.000026944 0.000000843 -0.000090014 0.000044818 -0.000005329 -0.000030227 0.000014215 0.000014527 0.000000566 0.000002973 -0.000006139 -0.000000195 0.000004300 -0.000005610 0.000005374 -0.000014075 0.000009296 -0.000017382 0.000004773 0.000012052 0.000015896 0.000000702 0.000009742 0.000020979 -0.000003602 0.000009681 -0.000000530 0.000001026 0.000014692 -0.000008575 0.000005643 0.000016459 -0.000016710 0.000001238 -0.000008896 0.000009993 -0.000010159 -0.000006266 -0.000012928 0.000000111 0.000007852 -0.000001262 0.000006540 0.000005534 -0.000006141 0.000002589 0.000000169 0.000018783 0.000000872 0.000007332 -0.000001437 0.000003886 -0.000002156 -0.000006046 -0.000007817 -0.000003358 0.000011516 -0.000008299 -0.000006916 0.000000878 -0.000012581 -0.000001058 -0.000019462 -0.000005144 0.000002079 0.000000293 -0.000005276 -0.000000507 -0.000011961 -0.000013497 311.6577999999998 AuxInfo=1/0/N:23,22,20,21,15,16,19,14,13,8,6,7,17,12,11,18,9,10,1,4,5,2,3/E:(3,4)(5,6)(11,12)(17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:40ClO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s5s6;s3s5s7;s5;s8;s11;s11;s12;s12;;s1s13s17;s14s17;s15;s16;s20s21;s17;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000202897 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.6577999999998 0 1 AuxInfo=1/0/N:23,22,20,21,15,16,19,14,13,8,6,7,17,12,11,18,9,10,1,4,5,2,3/E:(3,4)(5,6)(11,12)(17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:40ClO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s5s6;s3s5s7;s5;s8;s11;s11;s12;s12;;s1s13s17;s14s17;s15;s16;s20s21;s17;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16415.inp" -scrdir="/scratch/" chk=000202897-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202897 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000053 0.085439 0.026838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.001071e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1907.8211066631 272 632 272 86 86 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:23,22,20,21,15,16,19,14,13,8,6,7,17,12,11,18,9,10,1,4,5,2,3/E:(3,4)(5,6)(11,12)(17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:40ClO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s5s6;s3s5s7;s5;s8;s11;s11;s12;s12;;s1s13s17;s14s17;s15;s16;s20s21;s17;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.227423 0.000000 6.396811 4.685935 0.000000 7.454937 3.632486 3.624173 0.000000 5.240903 2.345679 2.348477 2.793361 0.000000 7.033402 2.433482 4.157284 1.470608 2.518444 0.000000 7.522431 4.148060 2.433028 1.469199 2.513522 2.416808 0.000000 8.827045 4.851594 4.839065 1.483696 4.270716 2.471526 2.468441 0.000000 5.657110 1.254758 3.658114 2.490967 1.432964 1.525157 2.895774 3.828112 0.000000 6.268240 3.652521 1.255627 2.488919 1.429362 2.903160 1.526722 3.824838 2.515178 0.000000 4.091926 2.786743 2.802894 4.220436 1.458516 3.858713 3.859790 5.703741 2.481522 2.485054 0.000000 9.049506 5.170982 6.041944 2.505240 5.117083 3.063141 3.812348 1.525390 4.400279 4.966801 6.464691 0.000000 2.773974 3.033452 3.885547 4.896205 2.472765 4.502800 4.831550 6.344462 3.092705 3.565647 1.411111 6.832365 0.000000 4.624676 3.807623 2.988663 5.222194 2.491851 4.870786 4.554590 6.674154 3.564016 3.107367 1.409751 7.605378 2.447491 0.000000 8.322612 5.139298 6.180668 2.971291 5.145986 3.501641 4.304650 2.554445 4.490887 5.155360 6.320982 1.418070 6.404926 7.597567 0.000000 10.241216 6.056470 7.309227 3.720957 6.309680 4.000941 4.974730 2.554751 5.430083 6.208397 7.671882 1.416032 8.057374 8.776975 2.442659 0.000000 2.806673 4.947756 4.984652 7.050615 4.316125 6.628201 6.638727 8.533023 5.147924 5.161491 2.857677 9.195403 2.482635 2.476279 8.857564 10.409170 0.000000 1.829540 4.160805 4.821345 6.287996 3.752037 5.867694 6.124597 7.742574 4.409217 4.753635 2.420401 8.226191 1.404246 2.795459 7.744897 9.445717 1.416464 0.000000 4.104942 4.758396 4.152533 6.549759 3.776351 6.160632 5.920699 8.018783 4.758252 4.435273 2.434574 8.876357 2.815531 1.409894 8.748460 10.064994 1.419173 2.406993 0.000000 8.920137 5.996632 7.521959 4.342337 6.344851 4.656812 5.707287 3.853866 5.567826 6.494184 7.417490 2.456346 7.313918 8.750303 1.411726 2.821556 9.795921 8.586086 9.826092 0.000000 10.738293 6.805801 8.477864 4.890339 7.325879 5.048781 6.232083 3.857061 6.355797 7.362582 8.603524 2.458367 8.803091 9.797526 2.824462 1.414372 11.224444 10.152795 11.020407 2.445162 0.000000 10.133397 6.781993 8.573988 5.144020 7.344362 5.326184 6.542410 4.367682 6.418319 7.488467 8.494230 2.842931 8.474788 9.788731 2.451024 2.449770 10.947470 9.765884 10.914969 1.415406 1.413473 0.000000 3.134973 6.320357 6.360762 8.557489 5.829606 8.119836 8.132672 10.038593 6.625023 6.640427 4.371151 10.669788 3.873281 3.863828 10.271488 11.882817 1.513483 2.568097 2.558118 11.149492 12.655490 12.319604 0.000000 7.197744 2.589227 5.139336 2.118532 3.345705 1.101956 3.376134 2.694856 2.125589 3.887842 4.546034 2.689567 4.917604 5.676627 2.975191 3.467804 7.173846 6.264743 6.877312 3.903569 4.297252 4.483598 8.625491 0.000000 7.801000 2.868090 4.546640 2.167991 3.081839 1.123272 2.756049 2.818499 2.147478 3.358339 4.379293 3.566386 5.214469 5.149268 4.315314 4.215973 7.106655 6.512769 6.472793 5.428899 5.355940 5.880452 8.584819 1.788406 0.000000 8.267971 4.512406 2.877572 2.171670 3.063571 2.753323 1.123812 2.828938 3.333523 2.147824 4.364652 4.289983 5.510761 4.807238 5.050591 5.233057 7.100574 6.749618 6.207295 6.433595 6.581578 7.097789 8.581027 3.773655 2.617551 0.000000 8.021781 5.140904 2.571538 2.120931 3.344302 3.379307 1.102779 2.690966 3.888354 2.121426 4.553000 4.029965 5.441634 5.202148 4.453702 5.223075 7.196293 6.686640 6.503308 5.856004 6.463298 6.732974 8.652040 4.217882 3.774046 1.790299 0.000000 9.241337 5.697163 4.784575 2.090597 4.730278 3.390161 2.575559 1.108436 4.581014 3.987700 6.119482 2.163303 6.779208 7.029922 2.963829 3.152031 8.902632 8.148779 8.362241 4.248866 4.383703 4.828567 10.393857 3.720889 3.762421 2.997180 2.317990 0.000000 9.555152 5.171353 5.280753 2.165660 4.731128 2.748872 2.851920 1.119328 4.201511 4.276934 6.189059 2.170548 6.976544 7.019108 3.459104 2.636650 9.045927 8.361558 8.405330 4.622372 4.046698 4.860508 10.559163 3.031715 2.629403 2.760438 3.191063 1.786830 0.000000 2.888935 2.876089 4.317392 4.583730 2.698555 4.214963 4.816267 5.944064 2.968074 3.792187 2.182351 6.214462 1.092561 3.441212 5.622980 7.430452 3.466013 2.174841 3.908026 6.414693 8.052013 7.605023 4.742660 4.421748 5.083643 5.622318 5.395342 6.410273 6.675874 0.000000 5.717533 4.208560 2.749152 5.172306 2.720242 4.882921 4.294819 6.542716 3.789910 2.973620 2.175294 7.635442 3.437869 1.092908 7.818607 8.751878 3.462030 3.888326 2.177390 9.054623 9.877193 10.016129 4.734889 5.813549 4.961317 4.312569 4.939480 6.858846 6.744903 4.345887 0.000000 7.456968 4.778839 5.412604 2.679572 4.482322 3.362101 3.851017 2.740272 4.059520 4.474784 5.557366 2.169498 5.572226 6.854256 1.095792 3.430077 8.008703 6.886811 7.950135 2.185643 3.920147 3.448669 9.402637 3.052257 4.342585 4.769162 3.940433 2.996485 3.801176 4.789461 7.146964 0.000000 10.908902 6.420826 7.518637 4.025973 6.628596 4.253065 5.101780 2.757933 5.760225 6.438284 8.040225 2.178805 8.582225 9.028441 3.438205 1.097571 10.837661 9.976686 10.365484 3.919108 2.178736 3.442453 12.330868 3.880335 4.184327 5.124294 5.375263 3.333560 2.378752 8.060328 8.876883 4.335726 0.000000 4.972342 5.670566 4.723965 7.382556 4.657395 7.006175 6.621341 8.825224 5.656535 5.159631 3.425126 9.773233 3.911041 2.168719 9.725972 10.940347 2.167066 3.402467 1.095524 10.842179 11.949405 11.907591 2.749927 7.781511 7.202204 6.777410 7.172632 9.136076 9.133677 5.003547 2.500146 8.941991 11.172053 0.000000 8.598645 6.317046 7.876234 5.006015 6.682657 5.304687 6.313690 4.728593 5.985172 6.915184 7.598823 3.446980 7.298511 8.977037 2.175600 3.917391 9.763919 8.479405 9.944544 1.095845 3.438913 2.180106 11.041882 4.554075 6.185636 7.146921 6.424473 5.048286 5.589080 6.317396 9.395815 2.517744 5.014936 10.995448 0.000000 11.723395 7.634458 9.443714 5.833606 8.274167 5.905460 7.139385 4.731425 7.245040 8.317143 9.564431 3.448307 9.792683 10.726821 3.920234 2.178212 12.192715 11.137655 11.962315 3.440006 1.095786 2.179659 13.623365 5.143548 6.068809 7.380169 7.385570 5.247827 4.727103 9.054623 10.766132 5.015885 2.505031 12.872324 4.346982 0.000000 10.723438 7.597032 9.596188 6.209038 8.303062 6.323911 7.616502 5.463331 7.342456 8.514174 9.389000 3.938629 9.263380 10.712371 3.444232 3.443510 11.736361 10.504492 11.789057 2.182872 2.180568 1.095699 13.064460 5.419238 6.878272 8.186230 7.801419 5.900583 5.935431 8.339224 10.991772 4.356310 4.347972 12.803101 2.513895 2.513132 0.000000 3.040373 6.961800 6.654350 8.944426 6.315272 8.643875 8.518145 10.408342 7.185884 7.023811 4.883535 11.000942 4.230247 4.514572 10.495623 12.266964 2.173476 2.896339 3.291915 11.338164 13.000908 12.574385 1.105451 9.127984 9.208551 9.064688 8.925676 10.682000 11.016709 4.984072 5.411323 9.563547 12.778714 3.521073 11.145083 14.003611 13.292963 0.000000 4.233528 6.925418 6.610349 9.081341 6.307621 8.651183 8.516350 10.562598 7.175744 7.007829 4.872118 11.307926 4.649498 4.060996 11.013037 12.511476 2.167042 3.472892 2.652528 11.962880 13.361188 13.110044 1.102543 9.245617 9.009923 8.851757 9.029186 10.894448 11.007748 5.611477 4.738138 10.156786 12.885670 2.381107 11.918842 14.315843 13.896816 1.790805 0.000000 3.031890 6.404089 7.157017 9.010129 6.312300 8.426116 8.729765 10.481998 6.905062 7.286041 4.880370 11.003666 4.226899 4.512672 10.568147 12.158245 2.172666 2.891538 3.293398 11.351575 12.851345 12.479026 1.105406 8.823537 8.880579 9.176156 9.329791 10.927349 10.990070 4.977083 5.413563 9.749207 12.627860 3.526687 11.209816 13.788759 13.166801 1.772352 1.791170 0.000000 C18H17ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:23,22,20,21,15,16,19,14,13,8,6,7,17,12,11,18,9,10,1,4,5,2,3/E:(3,4)(5,6)(11,12)(17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:40ClO1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s5s6;s3s5s7;s5;s8;s11;s11;s12;s12;;s1s13s17;s14s17;s15;s16;s20s21;s17;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4764930 0.1046048 0.0920178 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= 15576 NPrTT= 79139 LenC2= 12759 LenP2D= 39855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.21D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1414.34065591839 -1414.04026923408 0.300386684308 -1414.65218973548 -0.611920501393 -1414.75118406876 -0.098994333279 -1414.78831877368 -0.037134704929 -1414.79940960215 -0.011090828469 -1414.80029949736 -0.000889895210 -1414.80035537126 -0.000055873894 -1414.80036324475 -0.000007873494 -1414.80050513462 -0.000141889868 -1414.80050715710 -0.000002022485 -1414.80050033674 0.000006820362 -1414.80051027031 -0.000009933572 -1414.80051053000 -0.000000259690 -1414.80051053431 -0.000000004310 -1414.80051053474 -0.000000000427 -1414.80051053476 -0.000000000025 -1414.80051053477 -0.000000000002 -1414.80051053 18 1.408800388994e+03 -7.131833039755e+03 2.400411033564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.54D+02 7.90D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.22D+02 2.20D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 5.22D-01 8.76D-02. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 2.58D-04 1.35D-03. 90 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 3.93D-08 1.64D-05. 12 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 4.35D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.97D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.18D-14 Solved reduced A of dimension 585 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.974 1.900 230.124 19.537 -3.873 140.842 435.327 6.214 474.135 55.671 2.426 275.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5252.800S Tue Nov 7 05:59:45 2017 -100.70271 -18.76859 -18.76738 -14.07435 -14.02442 -10.03361 -10.03228 -9.96837 -9.96315 -9.95724 -9.95273 -9.94787 -9.93526 -9.92557 -9.92447 -9.92009 -9.91890 -9.91452 -9.91421 -9.91315 -9.91284 -9.90945 -9.89905 -9.18173 -7.00738 -6.99389 -6.99344 -0.99220 -0.97441 -0.89140 -0.87070 -0.81312 -0.78472 -0.76277 -0.72440 -0.70846 -0.70093 -0.68107 -0.67771 -0.66526 -0.63110 -0.60023 -0.59304 -0.56331 -0.55460 -0.55199 -0.53249 -0.50381 -0.48878 -0.47084 -0.46345 -0.45133 -0.44237 -0.43111 -0.42236 -0.41766 -0.41265 -0.40540 -0.39705 -0.38984 -0.38699 -0.38359 -0.38051 -0.37870 -0.37773 -0.36813 -0.36234 -0.35760 -0.34934 -0.33643 -0.33503 -0.32764 -0.32402 -0.32122 -0.30963 -0.30577 -0.29313 -0.26916 -0.26166 -0.24805 -0.23367 -0.23072 -0.22844 -0.22432 -0.21831 -0.19581 -0.08436 -0.05863 -0.04850 -0.04791 -0.04553 -0.02672 -0.01431 0.05284 0.07634 0.08122 0.08333 0.09178 0.09490 0.09977 0.10276 0.10328 0.11687 0.12218 0.12531 0.12776 0.13426 0.13572 0.13711 0.14377 0.14741 0.15230 0.15710 0.16095 0.16415 0.16626 0.17523 0.17887 0.19309 0.19355 0.20013 0.20642 0.21557 0.21603 0.22922 0.23581 0.24137 0.24481 0.24762 0.25507 0.26067 0.26735 0.27581 0.28283 0.28839 0.29538 0.29759 0.30969 0.31082 0.32101 0.32582 0.33295 0.33517 0.34166 0.34710 0.34966 0.35255 0.35554 0.35873 0.36078 0.36674 0.37049 0.38351 0.38735 0.39016 0.39322 0.39502 0.39644 0.40474 0.41220 0.41658 0.41996 0.43138 0.43757 0.44059 0.44852 0.45186 0.45581 0.46797 0.48581 0.48926 0.49774 0.49869 0.51388 0.52411 0.52878 0.53578 0.55360 0.56264 0.57142 0.60270 0.61001 0.61137 0.61855 0.62264 0.63453 0.64256 0.64815 0.66366 0.68336 0.69261 0.70603 0.71209 0.71815 0.73238 0.74582 0.76198 0.77904 0.79183 0.80003 0.81503 0.83156 0.85103 0.86288 0.87974 0.88937 0.89564 0.90473 0.91447 0.91673 0.93427 0.94413 0.95136 0.95818 0.97788 0.98351 0.99641 1.01779 1.02323 1.03485 1.04165 1.06022 1.06736 1.07406 1.10355 1.12254 1.13314 1.14003 1.14749 1.16606 1.16998 1.20280 1.23317 1.24704 1.28806 1.31696 1.32859 1.36980 1.43746 1.45220 1.46569 1.48900 1.54829 1.67952 1.69831 5.88004 5.91441 5.93075 8.83443 22.28819 22.32931 22.40707 22.43324 22.51814 22.52503 22.54875 22.56780 22.57395 22.61227 22.61729 22.62489 22.65263 22.65953 22.67627 22.69066 22.76910 22.77654 31.49003 31.52964 41.53311 41.54231 217.73967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.059175 -0.189570 -0.195676 -0.114049 -0.330224 -0.444198 -0.437092 -0.482376 0.151271 0.145098 0.535710 0.441120 -0.324000 -0.343757 -0.369251 -0.444412 0.527027 -0.272053 -0.398373 -0.225995 -0.219525 -0.240599 -0.796792 0.287293 0.221417 0.213051 0.266637 0.231587 0.200563 0.272851 0.252308 0.262691 0.233008 0.237830 0.229480 0.227960 0.231065 0.247442 0.223515 0.248192 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N N C C C C C C C C C C C C C C C C C C -0.059175 -0.189570 -0.195676 -0.114049 -0.330224 0.064512 0.042596 -0.050225 0.151271 0.145098 0.535710 0.441120 -0.051148 -0.091449 -0.106560 -0.211404 0.527027 -0.272053 -0.160543 0.003485 0.008435 -0.009534 -0.077643 0.00000 1.09734679e+00 -9.12472258e-01 2.14144332e-01 2.84974050e+02 1.89952157e+00 2.30124125e+02 1.95374423e+01 -3.87252560e+00 1.40841805e+02 -11.6751 -2.2643 -0.0018 -0.0015 -0.0011 3.1735 14.9204 17.3046 25.7223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5055 16.9863 25.5799 40.0889 53.5010 67.2625 96.3685 111.6086 115.3265 145.7419 156.3447 186.7384 195.4042 219.3301 235.2159 271.9578 298.0483 310.1599 317.1740 353.7432 404.4188 405.4879 423.6501 440.7151 446.8502 451.2468 463.2539 509.6464 540.4600 562.1499 585.1164 604.5022 615.8526 620.3758 643.0280 666.5114 701.3056 705.4918 708.1106 751.1511 806.1896 820.4329 820.8324 859.8714 875.1258 896.1086 918.2781 932.4033 952.1193 961.2968 977.8777 984.2690 990.3016 995.8907 1001.9306 1017.9865 1025.4412 1031.1963 1035.4677 1046.9869 1080.7783 1115.4796 1153.0189 1162.6548 1170.1185 1172.3039 1182.4393 1193.7396 1210.7798 1230.5546 1238.2858 1249.6564 1272.2282 1278.8862 1303.9320 1318.2147 1329.2576 1354.3243 1364.8348 1373.8354 1391.1219 1395.5483 1403.0917 1440.6187 1443.0646 1452.7913 1460.7583 1470.0113 1471.3408 1484.3856 1486.7555 1575.6357 1595.5765 1608.6720 1615.1345 1615.8212 1649.9695 2819.1140 2827.6304 2863.7465 2985.8118 2996.2566 3065.2946 3067.8454 3076.5200 3096.5874 3114.0729 3126.7732 3138.6422 3140.6367 3149.5008 3164.8391 3177.3834 3181.0870 4.5909 6.2832 4.8155 9.1491 4.8344 6.0114 2.7862 3.9097 1.2774 3.4055 3.9761 5.8122 5.0260 5.4230 5.1723 5.2919 3.7186 2.7453 2.8949 4.2450 2.8430 6.5058 5.5797 3.3880 4.7404 3.8476 3.5516 5.9042 4.7955 5.2799 4.2101 4.1923 5.7977 4.8543 5.0657 6.1682 4.3329 2.2816 2.8540 1.6193 3.9158 3.6592 1.5025 1.2500 1.4980 3.7069 1.5300 3.9342 1.3703 1.9869 1.9346 1.4137 6.0168 1.5076 1.3594 2.4308 2.4243 3.2110 3.1064 1.5323 1.5987 2.8207 1.3208 1.6769 1.7705 1.0710 1.1129 2.0356 2.5131 4.3292 2.0190 1.7251 1.4144 1.4959 1.4003 6.0410 1.3071 1.5494 4.7588 2.2717 2.9386 3.2748 1.3299 1.8575 1.1016 1.1646 1.0448 1.1526 1.1331 2.1130 3.0210 6.7945 6.1588 11.0662 6.1270 7.6060 11.4591 1.0709 1.0696 1.0700 1.0370 1.0876 1.0972 1.0865 1.0868 1.0999 1.0878 1.0860 1.0912 1.0897 1.0959 1.1015 1.0952 1.0943 0.0006 0.0011 0.0019 0.0087 0.0082 0.0160 0.0152 0.0287 0.0100 0.0426 0.0573 0.1194 0.1131 0.1537 0.1686 0.2306 0.1946 0.1556 0.1716 0.3130 0.2740 0.6302 0.5900 0.3877 0.5577 0.4616 0.4491 0.9035 0.8253 0.9831 0.8492 0.9026 1.2956 1.1007 1.2341 1.6145 1.2556 0.6691 0.8432 0.5383 1.4995 1.4512 0.5964 0.5445 0.6759 1.7538 0.7601 2.0152 0.7319 1.0818 1.0899 0.8069 3.4766 0.8810 0.8040 1.4842 1.5020 2.0117 1.9624 0.9896 1.1003 2.0679 1.0345 1.3356 1.4282 0.8672 0.9168 1.7091 2.1706 3.8624 1.8240 1.5873 1.3488 1.4415 1.4028 6.1849 1.3607 1.6744 5.2228 2.5262 3.3506 3.7577 1.5426 2.2714 1.3516 1.4482 1.3135 1.4675 1.4452 2.7431 3.9344 9.9384 9.2381 16.8727 9.4171 11.7001 18.3803 5.0143 5.0386 5.1703 5.4468 5.7526 6.0740 6.0248 6.0606 6.2138 6.2153 6.2558 6.3332 6.3329 6.4048 6.5002 6.5146 6.5241 0.0354 0.2701 0.2540 0.2694 2.9319 1.8715 1.7925 1.7054 1.6018 1.2938 1.2920 2.2854 1.7889 0.6146 1.8012 3.1340 9.2960 4.1508 2.4977 5.3301 0.3421 2.5782 6.7761 0.5190 8.7646 12.0882 14.3414 16.0364 4.4330 8.0520 1.8216 4.1818 3.7432 18.2308 15.1888 6.0438 18.0159 14.6899 35.9112 67.4741 3.1218 10.4289 18.2535 0.4028 7.1564 12.4100 7.2672 13.2052 2.1025 2.7760 7.0736 0.2946 0.8057 14.3968 1.2588 25.2174 5.6211 10.6791 9.5355 8.6716 20.3919 122.7092 7.8477 73.2332 60.2620 0.9387 2.0371 11.6940 15.0408 14.2858 162.9102 72.7720 1.4955 11.5736 22.7860 211.2586 3.2384 2.8624 1.6320 1.3877 6.0224 12.2093 14.9763 16.4404 3.2025 3.9087 14.5027 17.4289 14.3595 9.9090 81.7451 29.2644 0.8409 362.8599 4.0004 7.8363 46.2335 49.4435 81.4279 100.7238 21.0568 17.3900 12.4898 6.2922 1.9779 16.9527 8.9162 0.0483 13.0369 14.0397 32.6319 23.0027 2.5140 2.2639 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.03 0.16 -0.02 0.05 -0.04 0.03 -0.01 0.00 0.01 0.00 0.01 0.00 0.02 -0.02 -0.01 0.07 -0.01 0.01 -0.02 0.06 0.01 -0.02 0.06 -0.01 0.04 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.03 0.02 -0.02 0.01 -0.02 0.02 0.04 0.00 -0.02 -0.11 0.11 -0.09 -0.17 -0.07 0.05 0.16 -0.01 -0.02 -0.04 -0.02 0.00 0.04 -0.01 -0.03 -0.12 0.11 -0.09 -0.22 -0.07 0.05 0.12 0.02 -0.02 -0.07 -0.02 -0.03 -0.05 -0.02 0.10 -0.06 0.01 0.12 0.03 -0.01 0.02 0.11 0.03 -0.08 0.08 0.03 -0.08 0.09 -0.01 0.02 0.11 -0.02 0.04 0.11 0.00 -0.03 -0.17 0.17 -0.14 -0.28 -0.14 0.11 0.30 0.00 -0.05 -0.19 0.18 -0.15 -0.36 -0.14 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