Gaussian 09 GINC-KIMIK2123 CBGUSER 000019529 EM64L-G09RevD.01 27-Apr-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 317.0600999999998 0 1 AuxInfo=1/0/N:14,20,19,9,10,12,13,21,8,11,17,16,15,18,1,2,7,5,6,4,3/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.1,19.1/rA:32ClClOOO1O1NC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s3;s9s11;s10s11;s7;s5s7;s1s2s15;s4;s3s6s17;s17;s19;s4s20;s9;s10;s12;s13;s14;s14;s14;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10687.inp" -scrdir="/scratch/" chk=000019529.chk nprocshared=8 mem=31GB #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 000019529 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 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 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 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 16 17 17 19 19 20 20 21 16 16 11 18 17 21 15 18 8 14 15 9 10 12 22 13 23 12 13 24 25 26 27 28 16 29 18 19 20 30 21 31 32 1.7805 1.7711 1.361 1.4108 1.34 1.3588 1.2354 1.2273 1.3952 1.4956 1.4388 1.3946 1.395 1.3948 1.0843 1.3949 1.0861 1.395 1.3949 1.0868 1.0867 1.094 1.0936 1.0926 1.5191 1.0849 1.4641 1.3488 1.4153 1.0806 1.3754 1.0805 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 8 8 14 7 7 9 8 8 12 8 8 13 3 3 12 9 9 11 10 10 11 7 7 7 26 26 27 5 5 7 1 1 1 2 2 15 4 4 18 3 3 6 17 17 20 19 19 21 4 4 20 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 21 14 15 15 9 10 10 12 22 22 13 23 23 12 13 13 11 24 24 11 25 25 26 27 28 27 28 28 7 16 16 2 15 29 15 29 29 18 19 19 6 17 17 20 30 30 21 31 31 20 32 32 115.1415 105.0712 121.2537 121.2581 117.4881 120.0189 119.9666 120.0145 119.9935 123.5467 116.2522 119.9899 122.1689 117.8089 120.0095 120.0031 119.9873 120.0082 119.6849 120.2985 120.0066 119.6569 120.3345 109.1924 108.8449 111.7265 110.7335 106.3481 109.9858 122.4283 119.5657 117.9932 110.3617 108.1954 107.4193 108.0871 106.2616 116.4618 116.3429 113.418 130.2391 123.1502 111.9155 124.9342 104.8183 128.0199 127.1618 106.1184 127.6061 126.2755 110.5741 115.6354 133.7904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 21 21 17 17 14 14 15 15 8 8 8 15 15 15 8 8 14 14 7 7 10 10 7 7 9 9 8 8 22 22 8 8 23 23 3 3 13 13 3 3 12 12 5 5 5 7 7 7 4 4 19 19 4 4 18 18 17 17 30 30 19 19 31 31 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 11 11 18 18 17 17 21 21 8 8 8 8 14 14 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 13 6 17 18 19 20 32 9 10 9 10 26 27 28 26 27 28 5 16 5 16 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 25 1 2 29 1 2 29 3 6 3 6 20 30 20 30 21 31 21 31 4 32 4 32 -89.9887 90.0914 0.0474 -180.0 179.9861 0.001 0.0035 -179.9998 149.9926 -29.9361 -29.9988 150.0725 -126.6497 112.3601 -9.2925 53.342 -67.6482 170.6992 -0.0041 178.6855 -179.9958 -1.3062 -179.927 -5.3641 0.0016 174.5645 179.9331 -2.177 0.0045 177.8943 -0.0172 178.9332 -174.9657 3.9848 0.0051 179.4934 -177.9755 1.5128 -179.893 1.163 0.0268 -178.9172 179.8991 0.4143 -0.0207 -179.5055 62.1318 -57.3831 -176.8303 -116.5965 123.8885 4.4413 -179.9341 0.0175 0.0481 179.9997 -0.0048 179.9975 -179.9874 0.0149 0.0065 -179.9955 -179.9957 0.0022 -0.0063 179.9977 179.9957 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 9481 LenP2D= 29818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.85D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00304 0.00468 0.00847 0.01123 0.01160 0.01504 0.02027 0.02090 0.02113 0.02123 0.02144 0.02155 0.02162 0.02171 0.02205 0.02222 0.02277 0.02305 0.02375 0.02442 0.02562 0.03996 0.04877 0.06782 0.07024 0.07351 0.07467 0.09996 0.14582 0.15615 0.15783 0.15898 0.15979 0.16006 0.16014 0.16030 0.16051 0.16113 0.16244 0.20197 0.20990 0.21376 0.22387 0.22797 0.23345 0.23391 0.24193 0.24475 0.24913 0.25005 0.25195 0.25294 0.26394 0.26986 0.28207 0.30608 0.32505 0.33884 0.34425 0.34531 0.34847 0.35073 0.35182 0.35254 0.35480 0.35777 0.35934 0.35974 0.35979 0.36735 0.38909 0.41327 0.42196 0.42749 0.43246 0.45198 0.45881 0.46093 0.46493 0.47937 0.49874 0.50600 0.52107 0.53882 0.56136 0.61613 0.75823 0.88934 0.91841 RFO step: Lambda=-8.84498675D-08. 1 2 0.00089971 0.00000039 0.00000017 0.00000008 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 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 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 3.57871 3.47220 2.69127 2.68126 2.66863 2.63880 2.38055 2.36162 2.73595 2.80909 2.64763 2.68399 2.67808 2.65508 2.06024 2.66589 2.06863 2.67040 2.67256 2.06683 2.05937 2.08171 2.09133 2.07942 2.92722 2.07107 2.76693 2.63437 2.72039 2.05416 2.62658 2.05557 2.05328 2.17468 1.85542 2.04512 2.10609 2.13100 2.12256 2.08236 2.07788 2.09193 2.09923 2.09197 2.12101 2.09999 2.06204 1.97858 2.19909 2.10550 2.10141 2.10511 2.07665 2.06862 2.10525 2.10929 1.93087 1.95968 1.89497 1.91321 1.86810 1.89427 2.16932 2.10852 2.00533 1.92607 1.89663 1.83343 1.93654 1.85657 2.01150 2.03741 1.91120 2.33458 2.19167 1.87968 2.21183 1.86878 2.18577 2.22863 1.86175 2.21777 2.20367 1.92763 2.01639 2.33916 -3.10794 0.03857 0.00202 -3.14104 -3.14021 -0.00001 0.00005 -3.14159 2.51875 -0.59238 -0.66944 2.50261 -2.48384 1.65576 -0.43872 0.70506 -1.43853 2.75018 0.04216 -3.09222 3.13482 0.00044 -3.10691 0.04621 0.00430 -3.12576 3.10353 -0.05728 -0.00839 3.11399 0.00148 3.13888 3.13160 -0.01420 0.00646 3.14046 -3.11631 0.01768 -3.14040 0.00533 -0.00343 -3.14089 3.13584 0.00186 -0.00050 -3.13448 1.69410 -0.42656 -2.53764 -1.45444 2.70809 0.59701 -3.13589 0.00421 0.00752 -3.13557 -0.00003 -3.14006 3.13984 -0.00018 0.00006 -3.14098 3.14004 -0.00100 -0.00007 3.14158 3.14098 -0.00056 0.00003 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00009 0.00000 0.00001 -0.00008 0.00007 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00005 0.00008 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00015 -0.00007 0.00000 0.00009 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00006 0.00004 0.00003 0.00007 -0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00008 -0.00005 0.00005 -0.00002 -0.00002 0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00005 0.00004 -0.00001 -0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00008 0.00003 0.00001 0.00005 0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00008 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00092 0.00111 0.00007 0.00042 0.00003 -0.00002 0.00003 0.00003 0.00012 0.00021 0.00024 0.00033 0.00030 0.00022 0.00027 0.00018 0.00010 0.00015 -0.00002 0.00028 0.00010 0.00041 0.00003 0.00004 -0.00006 -0.00006 -0.00004 -0.00006 0.00005 0.00003 0.00002 0.00008 0.00002 0.00008 0.00001 0.00018 0.00002 0.00020 0.00022 0.00016 0.00004 -0.00002 -0.00025 -0.00043 -0.00005 -0.00022 0.00029 0.00034 0.00027 -0.00001 0.00005 -0.00003 -0.00003 0.00033 0.00003 0.00039 0.00001 0.00003 -0.00005 -0.00004 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00008 -0.00011 -0.00007 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00008 0.00003 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00010 0.00002 0.00010 -0.00018 0.00008 -0.00009 0.00009 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00003 -0.00010 0.00012 -0.00002 0.00002 0.00003 -0.00005 -0.00003 0.00011 -0.00008 -0.00001 -0.00001 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0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00007 0.00003 0.00001 0.00004 0.00001 0.00000 0.00012 0.00000 0.00004 -0.00014 0.00011 -0.00002 0.00006 -0.00004 -0.00001 0.00001 0.00000 0.00007 -0.00007 0.00000 -0.00013 0.00020 -0.00007 0.00006 0.00001 -0.00007 -0.00002 0.00007 -0.00005 0.00002 0.00001 -0.00007 0.00003 0.00009 -0.00007 -0.00006 0.00007 -0.00002 0.00001 -0.00012 -0.00002 0.00008 0.00014 -0.00010 -0.00002 0.00003 -0.00002 0.00002 -0.00008 0.00006 -0.00003 0.00006 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00019 0.00031 -0.00018 0.00048 0.00012 -0.00013 0.00022 0.00012 -0.00084 -0.00086 -0.00079 -0.00081 0.00094 0.00088 0.00101 0.00090 0.00084 0.00097 -0.00025 -0.00008 -0.00020 -0.00002 -0.00004 -0.00009 -0.00002 -0.00006 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00007 0.00003 0.00012 0.00007 0.00018 0.00009 0.00020 0.00019 0.00011 0.00007 -0.00001 -0.00024 -0.00035 -0.00010 -0.00021 0.00002 0.00003 -0.00015 -0.00015 -0.00014 -0.00032 0.00004 0.00070 0.00036 0.00103 0.00000 0.00004 -0.00031 -0.00026 0.00014 0.00003 0.00009 -0.00002 -0.00022 -0.00009 -0.00012 0.00001 3.57893 3.47202 2.69120 2.68132 2.66856 2.63882 2.38057 2.36160 2.73590 2.80916 2.64766 2.68402 2.67808 2.65506 2.06026 2.66591 2.06866 2.67050 2.67261 2.06685 2.05939 2.08174 2.09134 2.07941 2.92718 2.07109 2.76693 2.63444 2.72042 2.05417 2.62663 2.05558 2.05328 2.17479 1.85542 2.04516 2.10594 2.13110 2.12253 2.08242 2.07784 2.09192 2.09924 2.09197 2.12107 2.09991 2.06204 1.97845 2.19929 2.10543 2.10147 2.10512 2.07659 2.06861 2.10531 2.10924 1.93089 1.95968 1.89490 1.91324 1.86819 1.89420 2.16926 2.10859 2.00531 1.92608 1.89651 1.83342 1.93662 1.85671 2.01140 2.03739 1.91123 2.33457 2.19170 1.87959 2.21190 1.86875 2.18584 2.22860 1.86174 2.21778 2.20367 1.92764 2.01641 2.33913 -3.10776 0.03889 0.00184 -3.14057 -3.14009 -0.00014 0.00027 -3.14147 2.51791 -0.59324 -0.67022 2.50181 -2.48289 1.65664 -0.43771 0.70596 -1.43769 2.75115 0.04191 -3.09229 3.13462 0.00042 -3.10695 0.04613 0.00429 -3.12582 3.10354 -0.05729 -0.00840 3.11395 0.00147 3.13895 3.13163 -0.01408 0.00654 3.14065 -3.11622 0.01789 -3.14021 0.00543 -0.00336 -3.14090 3.13560 0.00151 -0.00060 -3.13470 1.69411 -0.42653 -2.53779 -1.45459 2.70796 0.59669 -3.13585 0.00492 0.00788 -3.13454 -0.00004 -3.14002 3.13953 -0.00045 0.00020 -3.14095 3.14013 -0.00102 -0.00030 3.14148 3.14086 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000019 0.003694 0.000900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.074922e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 16 17 17 19 19 20 20 21 16 16 11 18 17 21 15 18 8 14 15 9 10 12 22 13 23 12 13 24 25 26 27 28 16 29 18 19 20 30 21 31 32 1.8938 1.8374 1.4242 1.4189 1.4122 1.3964 1.2597 1.2497 1.4478 1.4865 1.4011 1.4203 1.4172 1.405 1.0902 1.4107 1.0947 1.4131 1.4143 1.0937 1.0898 1.1016 1.1067 1.1004 1.549 1.096 1.4642 1.394 1.4396 1.087 1.3899 1.0878 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 17 8 8 14 7 7 9 8 8 12 8 8 13 3 3 12 9 9 11 10 10 11 7 7 7 26 26 27 5 5 7 1 1 1 2 2 15 4 4 18 3 3 6 17 17 20 19 19 21 4 4 20 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 21 14 15 15 9 10 10 12 22 22 13 23 23 12 13 13 11 24 24 11 25 25 26 27 28 27 28 28 7 16 16 2 15 29 15 29 29 18 19 19 6 17 17 20 30 30 21 31 31 20 32 32 124.5999 106.3077 117.177 120.6698 122.097 121.6135 119.3103 119.0537 119.8585 120.2772 119.8611 121.5247 120.3203 118.1461 113.3645 125.9987 120.6362 120.4019 120.6141 118.9836 118.5234 120.6218 120.8533 110.6308 112.2812 108.5738 109.6189 107.0345 108.5337 124.2926 120.8091 114.8969 110.3556 108.6689 105.0481 110.9553 106.3738 115.2505 116.7348 109.5035 133.7617 125.5737 107.6975 126.7287 107.0733 125.2355 127.6911 106.6704 127.0689 126.2607 110.4451 115.5309 134.024 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 11 11 21 21 17 17 14 14 15 15 8 8 8 15 15 15 8 8 14 14 7 7 10 10 7 7 9 9 8 8 22 22 8 8 23 23 3 3 13 13 3 3 12 12 5 5 5 7 7 7 4 4 19 19 4 4 18 18 17 17 30 30 19 19 31 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 11 11 18 18 17 17 21 21 8 8 8 8 14 14 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 13 6 17 18 19 20 32 9 10 9 10 26 27 28 26 27 28 5 16 5 16 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 25 1 2 29 1 2 29 3 6 3 6 20 30 20 30 21 31 21 31 4 32 4 -178.0719 2.21 0.1156 -179.9686 -179.9209 -0.0005 0.0029 -179.9996 144.3138 -33.9411 -38.3558 143.3893 -142.3134 94.8678 -25.1369 40.3972 -82.4216 157.5736 2.4156 -177.171 179.6121 0.0255 -178.0126 2.6478 0.2466 -179.0929 177.8194 -3.2818 -0.4806 178.4182 0.085 179.8443 179.4273 -0.8134 0.3703 179.9352 -178.5516 1.0132 -179.9316 0.3051 -0.1967 -179.96 179.6704 0.1066 -0.0288 -179.5926 97.0645 -24.44 -145.3962 -83.3331 155.1624 34.2062 -179.673 0.2415 0.4308 -179.6547 -0.002 -179.9122 179.8997 -0.0106 0.0037 -179.9649 179.911 -0.0575 -0.0041 179.999 179.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.0600999999998 AuxInfo=1/0/N:14,20,19,9,10,12,13,21,8,11,17,16,15,18,1,2,7,5,6,4,3/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.1,19.1/rA:32ClClOOO1O1NC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s3;s9s11;s10s11;s7;s5s7;s1s2s15;s4;s3s6s17;s17;s19;s4s20;s9;s10;s12;s13;s14;s14;s14;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.915718 0.000000 8.725529 8.787494 0.000000 11.527154 12.105581 3.603105 0.000000 3.086066 3.035293 6.203177 9.394896 0.000000 8.884292 9.595204 2.321688 2.768371 6.983998 0.000000 3.736908 3.790094 5.545858 8.599891 2.345788 5.971826 0.000000 4.879733 4.937929 4.150676 7.268410 2.829226 4.717882 1.395182 0.000000 5.083615 5.450551 3.658692 6.721489 2.699164 4.297450 2.416294 1.394648 0.000000 6.120668 5.908998 3.658543 6.722546 4.131321 4.298904 2.415922 1.394955 2.416043 0.000000 7.428386 7.490300 1.360972 4.716448 4.969259 2.667986 4.184886 2.789705 2.416193 2.416069 0.000000 6.444081 6.750471 2.386951 5.466689 3.953382 3.300991 3.690663 2.415676 1.394826 2.789706 1.395038 0.000000 7.290135 7.125765 2.386742 5.468038 5.040981 3.302988 3.690478 2.415925 2.789800 1.394856 1.394888 2.415992 0.000000 4.077923 4.160673 6.449272 9.274312 3.661641 6.593266 1.495612 2.519646 3.741309 2.939757 5.122326 4.892980 4.311239 0.000000 2.677149 2.667356 6.412082 9.553900 1.235359 6.985731 1.438845 2.469841 2.908830 3.688779 5.083188 4.281331 4.845183 2.508717 0.000000 1.780539 1.771057 7.892545 10.972024 2.384460 8.337829 2.535687 3.832835 4.394446 4.915986 6.548963 5.780084 6.185908 2.842374 1.519085 0.000000 10.742932 11.088066 2.382383 1.340036 8.404519 2.389084 7.701013 6.326460 5.770878 5.771141 3.624684 4.456374 4.456745 8.474496 8.614465 10.073354 0.000000 9.336227 9.744444 1.410790 2.383367 7.095570 1.227298 6.277536 4.919828 4.418310 4.418751 2.339671 3.186713 3.187386 7.038885 7.226945 8.663013 1.464089 0.000000 11.509146 11.597234 2.875517 2.247557 8.946526 3.657134 8.419853 7.024836 6.442191 6.441738 4.235714 5.079158 5.078579 9.275572 9.256879 10.750072 1.348765 2.552248 0.000000 12.792780 12.985568 4.234130 2.247598 10.295914 4.546592 9.751597 8.360061 7.759683 7.759669 5.582789 6.391445 6.391429 10.563589 10.606668 12.094469 2.190610 3.638221 1.415331 0.000000 12.751131 13.215545 4.515081 1.358820 10.487487 4.094737 9.795415 8.435130 7.852845 7.853635 5.764489 6.534910 6.535888 10.510932 10.715237 12.163927 2.142198 3.517936 2.230646 1.375408 0.000000 4.461896 5.169918 4.496152 7.362952 2.208902 4.985409 2.710758 2.189095 1.084310 3.419638 3.370671 2.111689 3.870084 4.098892 2.700922 4.098127 6.473446 5.167898 7.146298 8.422869 8.486602 0.000000 6.373031 5.939840 4.514756 7.424191 4.695849 5.059479 2.686011 2.176852 3.414055 1.086068 3.384764 3.874833 2.130411 2.674120 4.028816 5.014405 6.517434 5.217385 7.170187 8.455480 8.538989 4.346519 0.000000 6.872888 7.344660 2.635064 5.301619 4.390935 3.478628 4.564793 3.398370 2.151290 3.876376 2.158007 1.086783 3.402838 5.836167 4.935727 6.417476 4.340612 3.272145 4.893733 6.129338 6.286863 2.413735 4.961581 0.000000 8.243344 7.943684 2.635307 5.316138 6.053479 3.499608 4.564184 3.398450 3.876488 2.150970 2.158204 3.403095 1.086725 4.954839 5.787381 7.057040 4.348996 3.283934 4.893910 6.132671 6.297549 4.956661 2.439435 4.304375 0.000000 3.499853 4.203108 7.195973 9.835153 3.916257 7.091513 2.123541 3.257761 4.269715 3.863592 5.872191 5.492173 5.182835 1.093989 2.732986 2.653499 9.124147 7.666359 10.008159 11.261748 11.115797 4.405125 3.684682 6.342282 5.865698 0.000000 4.389365 3.786851 7.043611 10.027347 3.988786 7.420925 2.118804 3.170435 4.448173 3.422075 5.731001 5.584084 4.806973 1.093566 2.830294 2.874282 9.156583 7.757750 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6.674422 0.000000 4.729328 5.216978 4.244814 7.703947 2.857069 5.333960 1.447804 0.000000 5.191864 5.678756 3.684653 7.313583 2.844523 5.355219 2.503837 1.420306 0.000000 5.861866 6.272725 3.778303 6.882667 4.141488 4.266876 2.472531 1.417180 2.445536 0.000000 7.421416 7.818918 1.424156 4.931682 5.087708 2.958687 4.274315 2.827278 2.445499 2.428105 0.000000 6.574242 7.007669 2.370937 6.004518 4.111963 4.341844 3.780859 2.445061 1.405010 2.808106 1.413115 0.000000 7.128679 7.511862 2.529035 5.472147 5.114761 2.897878 3.778082 2.467637 2.844830 1.410726 1.414258 2.456388 0.000000 3.500171 4.589996 6.501560 9.711908 3.701911 7.076095 1.486508 2.504358 3.748882 2.918854 5.098181 4.881509 4.290135 0.000000 2.804253 2.794877 6.524651 10.066438 1.259731 7.753669 1.401067 2.475587 3.013258 3.678069 5.158220 4.388123 4.886160 2.527053 0.000000 1.893772 1.837410 8.020574 11.525545 2.446478 9.106887 2.487922 3.848848 4.522769 4.892859 6.630265 5.910700 6.213167 2.846781 1.549016 0.000000 11.084200 11.426888 2.328116 1.412180 8.625367 2.427804 7.971527 6.527574 6.007437 5.864958 3.705878 4.660960 4.480248 8.671142 8.838057 10.327471 0.000000 9.892918 10.249747 1.418864 2.449181 7.551467 1.249715 6.681271 5.256375 4.946220 4.464899 2.517192 3.723016 3.061518 7.298887 7.635000 9.081992 1.464196 0.000000 11.429551 11.763325 2.880462 2.291755 8.856897 3.757559 8.509574 7.070171 6.290523 6.653111 4.290039 4.886447 5.351042 9.361096 9.229075 10.758080 1.394048 2.628843 0.000000 12.862949 13.185224 4.262838 2.288616 10.282759 4.665169 9.930256 8.487141 7.729873 8.002301 5.685055 6.325907 6.659445 10.744836 10.663707 12.192218 2.279062 3.732033 1.439571 0.000000 13.311580 13.635730 4.562111 1.396395 10.815626 4.220186 10.218757 8.775129 8.220095 8.077615 5.952768 6.848113 6.677299 10.890585 11.074436 12.570596 2.247579 3.616283 2.269856 1.389929 0.000000 4.711132 5.225132 4.536093 8.168405 2.336075 6.380379 2.744870 2.183412 1.090231 3.437990 3.431531 2.165180 3.934998 4.093240 2.780344 4.224544 6.815158 5.873035 6.925477 8.356664 8.975839 0.000000 5.951315 6.317462 4.673528 7.473972 4.644640 4.700774 2.698044 2.184733 3.442847 1.094674 3.412685 3.902501 2.155321 2.635395 3.956401 4.904701 6.592330 5.143390 7.505708 8.802430 8.743945 4.352038 0.000000 7.155010 7.579034 2.532278 5.970534 4.609154 4.815390 4.675262 3.441835 2.176098 3.901661 2.165858 1.093720 3.438052 5.845264 5.090597 6.610713 4.566357 3.949241 4.473395 5.888864 6.612333 2.504854 4.995948 0.000000 8.014883 8.362894 2.818551 5.023420 6.111378 2.219475 4.649459 3.454193 3.934594 2.178058 2.183698 3.447046 1.089774 4.934801 5.814738 7.058266 4.271286 2.809286 5.362361 6.539434 6.332234 5.024748 2.482414 4.339527 0.000000 2.691592 4.354047 7.399079 10.665605 3.961883 8.078594 2.139431 3.354729 4.408861 3.959916 6.003921 5.633802 5.301497 1.101595 2.732688 2.547886 9.595389 8.255341 10.222230 11.616389 11.814628 4.528362 3.724421 6.512431 5.975717 0.000000 4.129594 4.662485 6.932721 9.980684 4.184444 7.238079 2.163778 3.085908 4.449825 3.170471 5.544886 5.505520 4.545626 1.106683 3.026944 3.133735 9.022151 7.601457 9.812293 11.169019 11.217111 4.882151 2.551757 6.524409 5.026297 1.804695 0.000000 4.268333 5.655254 6.052113 9.102000 4.443961 6.466093 2.112483 2.560436 3.763044 2.635918 4.716573 4.682959 3.847789 1.100380 3.383716 3.883515 8.120429 6.745996 8.869856 10.216823 10.298557 4.276766 2.347864 5.666099 4.398011 1.770467 1.791578 0.000000 2.421825 2.390098 8.344466 11.725153 3.317164 9.159548 2.703169 4.119256 5.064075 4.902328 6.926616 6.406108 6.291997 2.533995 2.246990 1.095965 10.604811 9.283067 11.162171 12.581611 12.847545 4.966048 4.669283 7.220316 7.013673 2.215483 2.495899 3.616184 0.000000 10.814970 11.148632 2.748838 3.337272 8.198748 4.274250 8.062748 6.655839 5.707107 6.453526 4.026719 4.315909 5.271978 9.026963 8.665703 10.204559 2.207600 3.038652 1.087015 2.273204 3.326859 6.213112 7.401103 3.711999 5.502162 9.830849 9.554822 8.607171 10.698227 0.000000 13.553930 13.867033 5.146961 3.336517 10.932661 5.741396 10.735130 9.304404 8.440948 8.920970 6.549798 7.039768 7.612365 11.612579 11.393227 12.931983 3.333930 4.765091 2.267899 1.087761 2.214406 8.972710 9.765341 6.470903 7.561295 12.451458 12.079340 11.108723 13.382237 2.759862 0.000000 14.319826 14.638657 5.579141 2.106744 11.848352 4.938392 11.188091 9.751151 9.255472 8.979602 6.943810 7.896146 7.570186 11.801616 12.078423 13.561309 3.251030 4.523653 3.348204 2.282889 1.086549 10.035430 9.580273 7.691097 7.124832 12.739906 12.086495 11.179592 13.799204 4.389517 2.790050 0.000000 0.9359203 0.0728123 0.0709803 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 9357 LenP2D= 29306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.40D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 223 223 223 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1814.12107257652 -1813.46702680440 0.654045772118 -1814.24575808409 -0.778731279689 -1814.31062599760 -0.064867913515 -1814.47750494200 -0.166878944395 -1814.49431045551 -0.016805513510 -1814.49934958923 -0.005039133720 -1814.50078278553 -0.001433196299 -1814.50089884904 -0.000116063513 -1814.50091134159 -0.000012492549 -1814.50100213350 -0.000090791914 -1814.50100136527 0.000000768234 -1814.50100246283 -0.000001097565 -1814.50100246804 -0.000000005206 -1814.50100256373 -0.000000095691 -1814.50100256944 -0.000000005712 -1814.50100256966 -0.000000000214 -1814.50100256970 -0.000000000047 -1814.50100256973 -0.000000000022 -1814.50100257 19 1.809371763903e+03 -7.847773844284e+03 2.438263571837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604724. IVT= 206598 IEndB= 206598 NGot= 4160749568 MDV= 3683863845 LenX= 3683863845 LenY= 3683801900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12419141e+00 -1.48635515e+00 5.79301425e-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 17 17 8 8 8 8 7 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 -0.010601175 0.013558161 -0.034526540 -0.022500266 0.010276065 0.034345826 0.045708550 0.009481359 0.011842269 0.009375808 -0.013676291 -0.034094041 0.004687169 0.032730930 0.007947868 -0.012827472 -0.012574049 -0.025450136 -0.052734653 0.000346531 -0.010384843 -0.001597645 0.000929339 0.000929203 0.013195812 0.017178759 -0.012097452 0.007710028 -0.009401832 0.008314981 -0.037673429 -0.004195199 -0.000153210 0.001036461 0.004654433 -0.001037829 0.003289819 -0.007612780 0.003777653 0.004657499 0.010234476 0.001996075 0.025646792 -0.035051314 -0.004839248 0.014566409 -0.021584273 0.001616837 -0.079550794 -0.006050028 0.006522715 0.018843010 0.005638306 0.007591658 0.010306244 0.015046822 0.032350526 0.021429554 0.006070869 0.008532009 0.038013518 0.000789307 -0.007910199 -0.006653860 -0.000028218 0.002143984 -0.004315877 -0.003973293 0.001103757 0.003481339 0.003959096 -0.001591091 0.004730167 -0.003063343 0.001664294 -0.003861836 -0.002392833 -0.004583508 -0.003691368 -0.007896373 0.003500799 0.005163889 -0.000127882 0.001528030 0.000207988 -0.004941230 -0.001635976 -0.004133494 0.000347500 0.001731578 0.003892983 0.001463220 0.002322235 0.004198829 -0.000136235 -0.001458221 0.079550794 0.017035518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1814.53607838669 -1814.53609749978 -0.000019113089 -1814.53609683471 0.000000665063 -1814.53609762665 -0.000000791938 -1814.53609765300 -0.000000026346 -1814.53609766174 -0.000000008738 -1814.53609766200 -0.000000000264 -1814.53609766206 -0.000000000059 -1814.53609766207 -0.000000000013 -1814.53609766 9 1.807851088876e+03 -7.762026259305e+03 2.396270296464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604724. IVT= 206598 IEndB= 206598 NGot= 4160749568 MDV= 3683863845 LenX= 3683863845 LenY= 3683801900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74386 1.22399 0.97460 1.01168 1.08968 0.92266 1.80036 1.80069 1.78560 0.22784 0.22764 0.22911 0.88898 0.89553 0.70006 0.93031 0.91059 0.61460 0.74386 1.22398 0.97475 1.01096 1.09543 0.91409 1.79705 1.80009 1.78963 0.22772 0.22751 0.22845 0.85145 0.89001 0.75553 0.83719 0.88394 0.66936 1.13231 0.85936 0.94459 0.89670 0.99084 1.20144 1.24866 0.18343 0.37100 0.47285 1.13242 0.85921 0.96344 0.89058 0.99235 1.21186 1.20804 0.15568 0.33972 0.44246 1.13255 0.85914 0.97794 0.86236 1.29568 1.03980 1.03485 0.40866 0.26629 0.33172 1.13254 0.85912 0.97828 0.86154 1.30580 1.04689 1.02015 0.42452 0.21105 0.37617 1.15919 0.83104 0.81797 0.73690 0.95465 1.01321 1.10575 0.10545 0.16552 0.33169 1.17438 0.81410 0.76081 0.33519 0.79435 0.94929 0.82797 -0.13010 -0.18406 0.20744 1.17437 0.81405 0.75578 0.53658 0.92825 0.93476 0.75456 0.05098 0.11635 0.22360 1.17435 0.81403 0.74813 0.56958 0.91996 0.92811 0.77725 0.03273 0.13275 0.25775 1.17445 0.81402 0.77381 0.31881 0.73096 0.96516 0.83395 -0.09638 -0.11869 0.20469 1.17435 0.81405 0.74960 0.57482 0.92209 0.93085 0.77446 0.07946 0.15741 0.24538 1.17434 0.81406 0.74989 0.55762 0.92804 0.93310 0.76968 0.02839 0.12391 0.23971 1.17424 0.81436 0.73191 0.73721 0.95923 0.82667 0.90740 0.21761 0.12179 0.18990 1.17451 0.81420 0.78648 0.20789 0.87127 0.83222 0.78649 -0.03000 0.06813 0.14776 1.17462 0.81382 0.71872 0.98318 0.85734 0.93084 0.70795 0.15979 0.26570 0.12916 1.17437 0.81400 0.76795 0.38245 0.79434 0.86917 0.89171 -0.07995 -0.03594 0.23131 1.17457 0.81394 0.80214 0.22131 0.85677 0.84450 0.76293 0.09856 0.08876 0.16254 1.17438 0.81414 0.75857 0.53128 0.91683 0.93090 0.76856 0.07393 0.12482 0.23257 1.17437 0.81423 0.75629 0.48339 0.90035 0.92891 0.79958 0.03402 0.09937 0.26032 1.17449 0.81413 0.77996 0.46039 0.84964 0.85916 0.82199 0.09409 0.06670 0.22464 0.50975 0.20614 0.51613 0.23923 0.51133 0.23217 0.50561 0.18934 0.50943 0.22439 0.51044 0.25040 0.50964 0.22619 0.50913 0.14777 0.50791 0.21221 0.50888 0.22870 0.50867 0.22136 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 Cl Cl O O O O N 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 0.022221 0.079004 -0.301185 -0.195764 -0.208971 -0.216083 -0.221379 0.450631 -0.289276 -0.354637 0.399221 -0.422481 -0.318725 -0.680311 0.341046 -0.741110 0.190591 0.173990 -0.325987 -0.250830 -0.145183 0.284116 0.244644 0.256507 0.305058 0.266187 0.239165 0.264171 0.343106 0.279881 0.262416 0.269965 0.00000 1.07294141e+00 -4.88356934e-01 -7.59993870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7271 -1.2413 -1.9317 3.5651 -118.3322 -131.6197 -140.4512 35.1565 7.3992 -1.8277 11.8022 -1.4853 -10.3169 35.1565 7.3992 -1.8277 621.4972 30.3423 -73.3647 79.0956 -21.7194 -34.3653 92.9893 -0.5269 -29.7791 11.4880 -15186.4237 -1000.0819 -597.0053 975.3367 219.2524 405.5474 -71.7958 92.7352 -68.6320 -2924.0008 -2998.8109 -282.1157 -43.9147 47.5972 71.8383 0 -1814.5360977 5.91E-9 2.395E-5 8.7746383,-1.1043119,-7.6703264,26.1379826,5.5011001,-1.358881 C01 [X(C14H11Cl2N1O4)] 1.0729414 -0.4883569 -0.7599939 @ -0.000015807 0.000017236 -0.000025326 0.000019760 -0.000011266 -0.000034363 -0.000036278 -0.000019546 0.000041390 -0.000005739 0.000003282 0.000020464 0.000017891 -0.000000276 0.000000334 0.000011223 -0.000009394 0.000040301 0.000024706 -0.000000468 -0.000005872 -0.000051892 -0.000027856 -0.000001447 0.000029871 0.000017253 0.000003491 0.000012765 0.000039705 0.000004412 0.000113556 -0.000029201 -0.000008549 -0.000051255 0.000022054 -0.000008117 -0.000050347 -0.000033434 0.000012231 -0.000003013 -0.000022526 -0.000028480 -0.000002331 0.000009015 0.000002142 -0.000028525 0.000017380 0.000057492 0.000012883 -0.000024013 -0.000000610 -0.000005960 0.000030724 -0.000081959 -0.000008611 0.000021772 0.000008496 0.000005447 0.000022394 0.000014908 -0.000019172 -0.000030566 -0.000011759 -0.000008746 0.000004385 -0.000003025 -0.000005205 -0.000006249 0.000005243 0.000007411 0.000002012 -0.000000198 0.000008892 0.000007878 -0.000004454 -0.000000202 -0.000004660 -0.000001545 0.000002359 -0.000003779 -0.000001251 0.000004228 -0.000002954 0.000011260 0.000015750 -0.000008253 -0.000003693 0.000005849 0.000007755 -0.000004986 -0.000000170 0.000004592 0.000003855 0.000000662 0.000007005 -0.000000386 317.0600999999998 AuxInfo=1/0/N:14,20,19,9,10,12,13,21,8,11,17,16,15,18,1,2,7,5,6,4,3/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.1,19.1/rA:32ClClOOO1O1NC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s3;s9s11;s10s11;s7;s5s7;s1s2s15;s4;s3s6s17;s17;s19;s4s20;s9;s10;s12;s13;s14;s14;s14;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000019529 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H11Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.0600999999998 0 1 AuxInfo=1/0/N:14,20,19,9,10,12,13,21,8,11,17,16,15,18,1,2,7,5,6,4,3/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.1,19.1/rA:32ClClOOO1O1NC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s3;s9s11;s10s11;s7;s5s7;s1s2s15;s4;s3s6s17;s17;s19;s4s20;s9;s10;s12;s13;s14;s14;s14;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13127.inp" -scrdir="/scratch/" chk=000019529-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019529 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 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 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| 0.000160 0.000040 0.074700 0.022968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.382201e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.3687427574 248 572 248 84 84 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 32 32 32 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 0 317.0600999999998 AuxInfo=1/0/N:14,20,19,9,10,12,13,21,8,11,17,16,15,18,1,2,7,5,6,4,3/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.1,19.1/rA:32ClClOOO1O1NC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s3;s9s11;s10s11;s7;s5s7;s1s2s15;s4;s3s6s17;s17;s19;s4s20;s9;s10;s12;s13;s14;s14;s14;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063200 0.000000 8.773315 9.145264 0.000000 12.317030 12.650650 3.637625 0.000000 3.565018 2.977382 6.336227 9.915470 0.000000 9.987899 10.342060 2.374458 2.858661 7.841594 0.000000 3.440905 4.041624 5.692053 9.130355 2.353454 6.674422 0.000000 4.729328 5.216978 4.244815 7.703947 2.857069 5.333961 1.447804 0.000000 5.191864 5.678757 3.684654 7.313583 2.844523 5.355219 2.503837 1.420307 0.000000 5.861866 6.272725 3.778304 6.882667 4.141488 4.266876 2.472531 1.417180 2.445537 0.000000 7.421416 7.818919 1.424157 4.931682 5.087708 2.958688 4.274315 2.827278 2.445499 2.428105 0.000000 6.574241 7.007669 2.370938 6.004518 4.111963 4.341844 3.780859 2.445061 1.405010 2.808106 1.413115 0.000000 7.128679 7.511862 2.529036 5.472147 5.114762 2.897878 3.778082 2.467638 2.844831 1.410727 1.414258 2.456388 0.000000 3.500171 4.589997 6.501561 9.711908 3.701911 7.076095 1.486508 2.504358 3.748883 2.918854 5.098180 4.881508 4.290135 0.000000 2.804253 2.794878 6.524651 10.066438 1.259732 7.753669 1.401067 2.475586 3.013258 3.678069 5.158220 4.388122 4.886160 2.527053 0.000000 1.893772 1.837409 8.020574 11.525545 2.446478 9.106888 2.487922 3.848848 4.522769 4.892859 6.630265 5.910700 6.213167 2.846781 1.549016 0.000000 11.084200 11.426888 2.328115 1.412180 8.625367 2.427803 7.971527 6.527574 6.007437 5.864959 3.705878 4.660960 4.480247 8.671142 8.838057 10.327471 0.000000 9.892919 10.249748 1.418864 2.449180 7.551468 1.249715 6.681272 5.256376 4.946221 4.464900 2.517192 3.723016 3.061518 7.298887 7.635001 9.081992 1.464195 0.000000 11.429551 11.763325 2.880461 2.291755 8.856897 3.757559 8.509574 7.070171 6.290524 6.653111 4.290040 4.886448 5.351042 9.361095 9.229075 10.758080 1.394048 2.628842 0.000000 12.862949 13.185225 4.262838 2.288616 10.282759 4.665169 9.930256 8.487142 7.729873 8.002302 5.685055 6.325908 6.659445 10.744837 10.663708 12.192218 2.279062 3.732033 1.439571 0.000000 13.311581 13.635731 4.562111 1.396396 10.815626 4.220186 10.218757 8.775129 8.220095 8.077615 5.952769 6.848113 6.677299 10.890585 11.074436 12.570596 2.247580 3.616283 2.269856 1.389929 0.000000 4.711133 5.225132 4.536093 8.168404 2.336075 6.380379 2.744871 2.183413 1.090231 3.437991 3.431531 2.165180 3.934998 4.093241 2.780344 4.224544 6.815157 5.873035 6.925476 8.356664 8.975839 0.000000 5.951315 6.317463 4.673529 7.473972 4.644640 4.700775 2.698043 2.184733 3.442847 1.094674 3.412685 3.902501 2.155321 2.635395 3.956400 4.904700 6.592330 5.143391 7.505708 8.802430 8.743946 4.352038 0.000000 7.155010 7.579034 2.532278 5.970534 4.609154 4.815390 4.675262 3.441836 2.176098 3.901662 2.165858 1.093721 3.438053 5.845264 5.090597 6.610713 4.566357 3.949241 4.473395 5.888865 6.612334 2.504854 4.995948 0.000000 8.014884 8.362894 2.818551 5.023420 6.111378 2.219475 4.649459 3.454193 3.934594 2.178058 2.183698 3.447046 1.089773 4.934801 5.814738 7.058266 4.271286 2.809286 5.362361 6.539435 6.332235 5.024747 2.482414 4.339527 0.000000 2.691592 4.354048 7.399080 10.665605 3.961883 8.078594 2.139432 3.354728 4.408861 3.959916 6.003920 5.633802 5.301498 1.101595 2.732688 2.547887 9.595389 8.255341 10.222230 11.616389 11.814628 4.528363 3.724421 6.512431 5.975717 0.000000 4.129594 4.662485 6.932722 9.980684 4.184445 7.238080 2.163778 3.085908 4.449826 3.170471 5.544887 5.505520 4.545627 1.106683 3.026944 3.133735 9.022151 7.601457 9.812293 11.169020 11.217111 4.882152 2.551757 6.524409 5.026298 1.804695 0.000000 4.268334 5.655255 6.052113 9.102000 4.443962 6.466093 2.112483 2.560435 3.763044 2.635918 4.716572 4.682959 3.847789 1.100381 3.383717 3.883516 8.120428 6.745996 8.869856 10.216823 10.298557 4.276767 2.347864 5.666099 4.398011 1.770468 1.791578 0.000000 2.421825 2.390098 8.344466 11.725152 3.317164 9.159548 2.703168 4.119255 5.064075 4.902327 6.926615 6.406107 6.291996 2.533995 2.246990 1.095965 10.604810 9.283067 11.162171 12.581611 12.847545 4.966049 4.669282 7.220316 7.013673 2.215483 2.495898 3.616184 0.000000 10.814970 11.148633 2.748838 3.337271 8.198748 4.274250 8.062749 6.655840 5.707107 6.453526 4.026719 4.315910 5.271978 9.026963 8.665703 10.204559 2.207600 3.038652 1.087015 2.273204 3.326858 6.213111 7.401103 3.711999 5.502161 9.830849 9.554822 8.607170 10.698226 0.000000 13.553930 13.867033 5.146960 3.336516 10.932661 5.741396 10.735130 9.304405 8.440948 8.920971 6.549798 7.039768 7.612365 11.612579 11.393227 12.931983 3.333930 4.765091 2.267899 1.087760 2.214406 8.972710 9.765341 6.470903 7.561294 12.451458 12.079340 11.108723 13.382237 2.759862 0.000000 14.319826 14.638658 5.579140 2.106744 11.848352 4.938391 11.188091 9.751152 9.255472 8.979602 6.943810 7.896146 7.570186 11.801617 12.078423 13.561309 3.251030 4.523653 3.348204 2.282889 1.086549 10.035429 9.580274 7.691098 7.124832 12.739906 12.086495 11.179591 13.799203 4.389517 2.790050 0.000000 C14H11Cl2NO4 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 0 317.0600999999998 AuxInfo=1/0/N:14,20,19,9,10,12,13,21,8,11,17,16,15,18,1,2,7,5,6,4,3/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.1,19.1/rA:32ClClOOO1O1NC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s3;s9s11;s10s11;s7;s5s7;s1s2s15;s4;s3s6s17;s17;s19;s4s20;s9;s10;s12;s13;s14;s14;s14;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9359203 0.0728123 0.0709803 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= 12246 NPrTT= 61897 LenC2= 9357 LenP2D= 29306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.40D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 223 223 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1814.17312281679 -1813.37083539011 0.802287426677 -1814.09918146823 -0.728346078120 -1814.45739906103 -0.358217592797 -1814.48871866380 -0.031319602774 -1814.52650102743 -0.037782363631 -1814.53384862474 -0.007347597307 -1814.53585389565 -0.002005270914 -1814.53606842751 -0.000214531854 -1814.53613356324 -0.000065135727 -1814.53614031803 -0.000006754797 -1814.53609784105 0.000042476981 -1814.53609690669 0.000000934364 -1814.53609831075 -0.000001404062 -1814.53609833000 -0.000000019255 -1814.53609846401 -0.000000134007 -1814.53609847390 -0.000000009887 -1814.53609847411 -0.000000000208 -1814.53609847409 0.000000000017 -1814.53609847409 0.000000000002 -1814.53609847 20 1.807851131680e+03 -7.762026170202e+03 2.396270197290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605128. IVT= 207002 IEndB= 207002 NGot= 4160749568 MDV= 3683863441 LenX= 3683863441 LenY= 3683801496 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= 30876 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484407964. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.39D-14 1.01D-09 XBig12= 7.50D+02 1.88D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.39D-14 1.01D-09 XBig12= 2.20D+02 2.30D+00. 96 vectors produced by pass 2 Test12= 1.39D-14 1.01D-09 XBig12= 1.24D+00 1.08D-01. 96 vectors produced by pass 3 Test12= 1.39D-14 1.01D-09 XBig12= 1.30D-03 2.86D-03. 89 vectors produced by pass 4 Test12= 1.39D-14 1.01D-09 XBig12= 3.87D-07 4.23D-05. 21 vectors produced by pass 5 Test12= 1.39D-14 1.01D-09 XBig12= 3.59D-11 4.47D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.01D-09 XBig12= 3.79D-15 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 497 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.704 -5.644 172.474 1.190 -11.354 113.385 529.775 5.175 408.619 -1.267 -40.801 207.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1717.500S 2017-04-27T10:57:10.000+02:00 -100.71993 -100.71756 -18.85437 -18.83005 -18.77667 -18.76008 -14.07260 -10.05404 -10.03471 -10.03328 -9.98709 -9.98555 -9.98285 -9.96742 -9.95811 -9.93926 -9.93514 -9.92755 -9.92275 -9.92188 -9.92173 -9.19841 -9.19623 -7.02464 -7.02289 -7.01065 -7.00990 -7.00829 -7.00718 -1.04706 -1.02476 -0.97863 -0.95698 -0.89098 -0.82828 -0.79479 -0.75951 -0.75841 -0.73179 -0.70310 -0.69994 -0.67521 -0.65201 -0.61846 -0.58174 -0.56976 -0.56129 -0.53024 -0.51734 -0.50889 -0.49282 -0.47236 -0.45430 -0.44662 -0.43489 -0.43462 -0.42421 -0.41582 -0.41055 -0.40800 -0.40158 -0.39728 -0.39355 -0.38749 -0.38412 -0.37672 -0.36953 -0.35663 -0.34717 -0.34277 -0.33612 -0.32062 -0.30941 -0.29673 -0.28602 -0.27555 -0.27336 -0.27306 -0.25824 -0.24590 -0.24462 -0.23717 -0.22720 -0.20727 -0.10542 -0.09570 -0.05843 -0.05335 -0.04211 -0.02290 0.00461 0.03300 0.03614 0.05323 0.06909 0.07133 0.08551 0.08770 0.09926 0.10181 0.10639 0.10882 0.12063 0.12731 0.13107 0.13706 0.14242 0.15912 0.16496 0.17186 0.18462 0.19368 0.20012 0.21743 0.22339 0.23619 0.23956 0.24991 0.25359 0.25921 0.26269 0.26493 0.26824 0.28039 0.29047 0.29603 0.29741 0.31483 0.31497 0.31922 0.32527 0.33031 0.33193 0.33589 0.34407 0.34933 0.35461 0.35676 0.36283 0.36870 0.37719 0.38543 0.38839 0.39053 0.39805 0.40412 0.41411 0.41669 0.42674 0.43873 0.45058 0.46004 0.47446 0.47870 0.48832 0.49029 0.51169 0.51633 0.55535 0.56230 0.57480 0.58015 0.58898 0.59932 0.60484 0.61576 0.64073 0.64433 0.64956 0.66662 0.67746 0.68085 0.68964 0.70384 0.72223 0.73569 0.74798 0.75222 0.76901 0.77676 0.78579 0.80726 0.81333 0.81759 0.83491 0.85293 0.88113 0.89435 0.90846 0.91990 0.93152 0.93515 0.94454 0.95731 0.97671 0.99545 1.01416 1.02389 1.03256 1.04274 1.06130 1.08386 1.09790 1.10694 1.13141 1.17044 1.18174 1.19882 1.22239 1.25129 1.29804 1.34524 1.37498 1.45878 1.49012 1.65147 1.69287 1.70493 1.75025 5.86032 5.88080 5.88414 5.88776 5.90506 5.90838 8.62870 8.71263 22.26038 22.28738 22.39043 22.40670 22.51670 22.52389 22.52757 22.53443 22.56363 22.60559 22.60910 22.69037 22.70130 22.76200 31.50423 41.48340 41.50845 41.53025 41.53429 217.50312 217.59420 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 Cl Cl O O O O N 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 0.022236 0.079029 -0.301138 -0.195764 -0.208965 -0.215984 -0.221330 0.450727 -0.289340 -0.354653 0.399290 -0.422549 -0.318637 -0.680353 0.340966 -0.741110 0.190524 0.173793 -0.325948 -0.250799 -0.145171 0.284120 0.244654 0.256515 0.305048 0.266180 0.239165 0.264179 0.343088 0.279863 0.262397 0.269968 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 Cl Cl O O O O N C C C C C C C C C C C C C C 0.022236 0.079029 -0.301138 -0.195764 -0.208965 -0.215984 -0.221330 0.450727 -0.005221 -0.110000 0.399290 -0.166035 -0.013589 0.089171 0.340966 -0.398022 0.190524 0.173793 -0.046084 0.011598 0.124797 0.00000 1.09590509e+00 6.43533737e-01 5.93085248e-01 3.56704332e+02 -5.64383740e+00 1.72474135e+02 1.19041087e+00 -1.13540949e+01 1.13384880e+02 -8.1156 -2.5204 -0.0020 -0.0018 0.0014 0.7442 18.2778 19.9522 32.2894 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1566 19.9410 32.2712 43.3882 56.6410 67.9757 80.9546 97.6094 130.1583 145.6696 178.6698 186.2648 192.7080 226.5096 239.1437 255.6145 285.1811 317.1653 329.9962 350.6388 405.8234 415.6469 418.7736 484.7532 523.6108 529.8048 575.2631 584.0215 590.8158 611.3907 628.6199 690.3452 705.4670 718.8549 739.0247 756.9721 758.6211 763.9621 798.1285 821.5611 842.0324 844.3891 869.8702 875.2241 888.8420 903.6139 954.5080 969.0745 994.9483 1005.8364 1041.4047 1056.6688 1071.7240 1101.5487 1117.4367 1127.9746 1144.3076 1158.8682 1176.9401 1206.3447 1212.2156 1214.7086 1252.6515 1257.5793 1306.7067 1334.3874 1368.6638 1376.8290 1420.8252 1442.6285 1452.5703 1484.7189 1491.6608 1502.4100 1537.4247 1580.1169 1605.3346 1617.1271 1658.8535 2981.9612 3081.8280 3115.2287 3130.6900 3152.0983 3166.6505 3207.2796 3212.4488 3229.2601 3250.2246 3270.0924 7.4699 9.5921 8.4217 5.1673 7.0139 7.2622 6.6807 6.2795 8.5024 8.6273 4.5081 4.8012 1.7500 4.9902 5.6986 8.0966 5.8637 10.0384 6.2470 5.0763 3.3819 5.7391 3.6572 7.4841 2.8962 6.7448 8.6579 6.1470 3.0470 5.3669 7.1467 7.2569 7.0888 4.2984 7.0849 1.2480 9.6134 8.3085 7.2022 1.2901 1.3790 1.5341 6.7256 4.1665 4.7619 1.3883 1.3427 1.3254 2.4990 2.6221 2.4692 2.6788 2.5566 1.5832 1.5587 1.3536 1.8326 2.1889 1.2649 1.4770 1.6187 1.6232 2.1719 7.4201 1.3181 3.5842 2.6546 7.2312 3.5978 1.1602 5.3657 1.0698 2.4740 1.0439 6.2761 7.5401 9.9458 6.7146 11.4066 1.0403 1.0962 1.0999 1.0888 1.0906 1.0910 1.0950 1.0947 1.0918 1.0994 1.1089 0.0015 0.0022 0.0052 0.0057 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