Gaussian 09 GINC-KIMIK2069 CBGUSER 000295297 EM64L-G09RevD.01 23-Apr-2018 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 277.61839999999984 0 1 AuxInfo=1/0/N:20,17,18,8,9,15,16,12,13,7,19,6,11,14,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s4s5s7;s3;s8s11;s9s11;s2;s14;s14;s15;s16;s1s17s18;s3;s5;s7;s7;s8;s9;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15496.inp" -scrdir="/scratch/" chk=000295297.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 000295297 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 16 16 16 14 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 34.9688527 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 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 3 0 0 0 2 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 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 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 13 14 14 15 15 16 16 17 17 18 18 20 20 20 19 7 14 11 20 10 6 10 21 8 9 10 22 23 12 24 13 25 12 13 26 27 15 16 17 28 18 29 19 30 19 31 32 33 34 1.7227 1.4502 1.3819 1.3788 1.4472 1.2181 1.4371 1.3896 1.028 1.4057 1.4122 1.5339 1.1068 1.1068 1.3975 1.089 1.3867 1.0976 1.399 1.4118 1.0853 1.0894 1.3991 1.4113 1.3997 1.0859 1.39 1.0878 1.3949 1.0915 1.4029 1.0916 1.0936 1.0936 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 6 6 10 5 5 8 2 2 2 10 10 22 6 6 12 6 6 13 4 4 5 3 3 12 8 8 11 9 9 11 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 3 3 3 32 32 33 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 20 10 21 21 8 9 9 10 22 23 22 23 23 12 24 24 13 25 25 5 7 7 12 13 13 11 26 26 11 27 27 15 16 16 17 28 28 18 29 29 19 30 30 19 31 31 17 18 18 32 33 34 33 34 34 117.8653 117.7709 125.6493 115.9235 118.4272 117.3671 122.265 120.3678 107.1965 109.5984 109.598 109.9533 109.953 110.4806 120.2027 120.7581 119.0392 119.7721 120.2521 119.9758 125.0375 118.9135 116.049 125.8027 112.6259 121.5714 118.7951 119.6167 121.5882 119.2908 121.3211 119.3881 125.4384 112.208 122.3537 118.4041 122.0107 119.5852 118.6272 119.8264 121.5464 119.4137 120.0944 120.4919 119.1856 120.5435 120.2709 119.1539 118.8303 122.0158 110.4004 110.402 101.6993 112.0432 110.9213 110.9208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 20 20 11 11 11 10 10 21 21 6 6 21 21 5 5 9 9 5 5 8 8 2 2 22 22 23 23 6 6 24 24 6 6 25 25 3 3 13 13 3 3 12 12 2 2 16 16 2 2 15 15 14 14 28 28 14 14 29 29 15 15 30 30 16 16 31 31 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 14 14 11 11 20 20 20 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 22 23 15 16 12 13 32 33 34 8 9 8 9 4 7 4 7 12 24 12 24 13 25 13 25 4 5 4 5 4 5 11 26 11 26 11 27 11 27 8 26 8 26 9 27 9 27 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 17 179.998 60.698 -60.7025 0.0055 -179.9953 -0.0078 179.9931 62.2295 -62.2106 -179.9906 -179.9946 0.0053 0.0046 -179.9956 -0.0058 179.9946 179.9951 -0.0045 179.9989 -0.0012 -0.001 179.999 -179.9985 0.0021 0.0013 -179.9981 -179.9851 0.0146 -60.9135 119.0861 60.9439 -119.0565 0.0004 -179.9991 -179.9995 0.001 -0.0011 179.9987 179.9983 -0.0019 -179.9992 0.0002 -0.0002 179.9992 179.9997 -0.0001 0.0005 -179.9992 179.998 -0.0022 -0.0011 179.9987 -179.9983 0.0021 0.001 -179.9987 0.0004 -179.9999 -179.9994 0.0003 -0.0002 -179.9999 179.9995 -0.0002 -179.9999 0.0004 0.0004 -179.9993 179.9998 -0.0005 -0.0005 179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9130 LenP2D= 28995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.18D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00976 0.01067 0.01177 0.01505 0.01737 0.01808 0.01842 0.01971 0.01972 0.02003 0.02009 0.02025 0.02052 0.02063 0.02078 0.02091 0.02096 0.02097 0.02103 0.02111 0.02112 0.02123 0.02133 0.02156 0.02160 0.03330 0.06208 0.07518 0.09790 0.10597 0.11399 0.12978 0.14195 0.14814 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16011 0.16054 0.16273 0.17116 0.21746 0.22009 0.22486 0.23024 0.23160 0.23413 0.23814 0.24412 0.24976 0.25000 0.25001 0.25093 0.25915 0.27745 0.28872 0.32455 0.32935 0.32968 0.33872 0.34361 0.34403 0.34462 0.34628 0.34686 0.34871 0.34978 0.35100 0.35321 0.35459 0.37808 0.38016 0.39900 0.40236 0.41219 0.41357 0.41885 0.42918 0.44244 0.44593 0.44640 0.45190 0.45744 0.46195 0.46491 0.47238 0.48368 0.49561 0.50630 0.53069 0.86899 RFO step: Lambda=-8.18419678D-07. 1 2 3 0.00200365 0.00000367 0.00000000 0.00000087 0.00000024 0.00000024 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 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 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 3.44642 2.77893 2.66055 2.65389 2.76630 2.39773 2.69306 2.60262 1.94065 2.67632 2.68963 2.90372 2.09263 2.09277 2.66592 2.07393 2.65460 2.06290 2.67738 2.67814 2.06682 2.06760 2.67512 2.67574 2.67272 2.06618 2.66195 2.06707 2.65620 2.06650 2.66578 2.06653 2.09336 2.09331 2.07831 2.06369 2.04854 2.24398 2.04696 1.99224 2.05594 2.14479 2.08245 1.91654 1.93201 1.93206 1.88913 1.89079 1.90229 2.11202 2.09152 2.07964 2.08899 2.08432 2.10988 2.21355 2.07176 1.99786 2.17656 2.01685 2.08978 2.08414 2.08110 2.11794 2.10899 2.10597 2.06823 2.16291 2.01681 2.10347 2.08505 2.12133 2.07680 2.09418 2.08253 2.10647 2.08435 2.09690 2.10193 2.07771 2.10219 2.10328 2.08163 2.07996 2.12160 1.94371 1.94374 1.83563 1.91210 1.91360 1.91362 3.13512 1.05028 -1.06114 0.00902 -3.13237 -0.00060 3.14137 1.07209 -1.06798 -3.13955 -3.13694 0.00595 0.00854 -3.13175 0.00553 -3.13980 -3.13986 -0.00200 -3.13979 0.00182 0.00055 -3.14103 3.13963 -0.00160 -0.00064 3.14132 -3.13628 0.00871 -1.02539 2.11961 1.03492 -2.10326 0.00001 -3.14096 3.14158 0.00062 0.00018 -3.14143 3.14140 -0.00020 3.14151 -0.00072 -0.00047 3.14048 -3.14157 0.00004 0.00038 -3.14120 -3.14110 0.00051 0.00028 -3.14129 3.14092 0.00005 -0.00048 -3.14135 0.00024 -3.14142 -3.14138 0.00015 0.00016 -3.14118 3.14102 -0.00033 3.14107 -0.00057 -0.00045 3.14109 -3.14127 0.00036 0.00007 -3.14147 -0.00002 0.00001 0.00009 0.00006 0.00002 -0.00001 -0.00002 0.00007 -0.00002 -0.00001 0.00000 0.00030 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00012 -0.00004 0.00000 0.00003 0.00010 -0.00001 -0.00011 0.00000 -0.00015 0.00004 0.00002 0.00004 0.00006 0.00004 0.00004 0.00004 0.00001 0.00004 0.00005 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00020 -0.00010 -0.00006 0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00013 -0.00004 0.00018 0.00008 -0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00007 -0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00004 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00008 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00008 -0.00008 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00006 0.00009 -0.00005 0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00052 -0.00006 0.00017 0.00018 0.00013 0.00018 -0.00031 0.00001 0.00008 0.00004 -0.00007 0.00046 0.00001 -0.00002 -0.00013 0.00001 -0.00001 0.00000 0.00020 -0.00016 0.00000 0.00006 0.00008 -0.00006 -0.00016 -0.00001 -0.00028 0.00005 0.00002 0.00007 0.00009 0.00008 0.00005 0.00005 -0.00001 0.00004 -0.00002 0.00001 0.00035 -0.00037 0.00024 -0.00015 -0.00009 0.00033 -0.00011 -0.00003 0.00006 -0.00007 -0.00019 0.00005 0.00001 -0.00006 0.00001 0.00007 -0.00008 -0.00016 -0.00020 0.00036 0.00018 0.00002 -0.00019 0.00007 -0.00018 0.00011 0.00016 -0.00013 -0.00002 0.00021 0.00007 -0.00027 0.00008 0.00025 -0.00033 0.00015 0.00002 -0.00017 0.00024 -0.00029 0.00005 0.00023 -0.00008 -0.00016 0.00034 0.00009 -0.00043 -0.00006 -0.00005 0.00004 -0.00012 0.00010 0.00009 0.00074 0.00052 0.00085 -0.00085 -0.00076 0.00012 0.00011 -0.00016 0.00007 -0.00005 -0.00055 -0.00062 -0.00037 -0.00043 -0.00178 0.00216 -0.00196 0.00198 -0.00010 -0.00012 -0.00004 -0.00006 0.00008 0.00011 0.00001 0.00004 0.00227 -0.00133 0.00238 -0.00122 0.00215 -0.00145 0.00004 0.00002 0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00009 0.00005 0.00001 -0.00004 -0.00010 -0.00009 -0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00018 0.00003 -0.00006 -0.00010 -0.00008 -0.00020 0.00025 0.00012 -0.00011 -0.00004 0.00007 0.00025 0.00000 0.00002 0.00010 0.00005 0.00000 -0.00003 0.00002 0.00008 0.00002 0.00002 0.00008 0.00005 -0.00002 0.00002 -0.00002 0.00004 0.00004 0.00004 0.00010 0.00003 0.00005 0.00006 0.00002 -0.00006 0.00004 0.00011 -0.00023 0.00012 -0.00022 0.00017 0.00005 0.00021 -0.00015 -0.00018 0.00012 0.00005 -0.00005 -0.00008 0.00007 0.00001 0.00004 0.00001 -0.00005 -0.00010 0.00012 -0.00003 0.00005 -0.00007 0.00002 0.00004 0.00001 -0.00005 -0.00007 0.00014 -0.00007 0.00001 -0.00008 0.00007 0.00002 -0.00011 0.00008 -0.00010 -0.00004 0.00014 -0.00009 0.00013 -0.00004 0.00003 -0.00005 0.00003 -0.00010 0.00003 0.00006 0.00004 0.00003 -0.00009 0.00010 -0.00006 -0.00004 -0.00067 -0.00086 -0.00059 0.00085 0.00080 -0.00004 -0.00005 0.00022 0.00004 0.00012 0.00033 0.00041 0.00029 0.00038 -0.00024 -0.00001 -0.00021 0.00002 0.00008 0.00009 0.00000 0.00001 -0.00008 -0.00010 0.00000 -0.00002 0.00014 -0.00007 0.00016 -0.00005 0.00020 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 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0.00007 -0.00034 0.00027 0.00001 0.00004 0.00008 0.00006 0.00006 0.00011 0.00008 -0.00023 -0.00020 -0.00007 -0.00005 -0.00202 0.00215 -0.00217 0.00200 -0.00002 -0.00003 -0.00005 -0.00005 -0.00001 0.00000 0.00002 0.00003 0.00241 -0.00139 0.00254 -0.00127 0.00235 -0.00146 0.00004 0.00000 0.00005 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 3.44608 2.77891 2.66066 2.65397 2.76636 2.39771 2.69300 2.60275 1.94062 2.67632 2.68963 2.90443 2.09264 2.09276 2.66589 2.07400 2.65458 2.06287 2.67760 2.67806 2.06685 2.06768 2.67528 2.67573 2.67253 2.06619 2.66164 2.06716 2.65626 2.06661 2.66597 2.06664 2.09346 2.09342 2.07832 2.06367 2.04855 2.24410 2.04708 1.99200 2.05596 2.14481 2.08241 1.91708 1.93176 1.93185 1.88931 1.89077 1.90206 2.11199 2.09160 2.07959 2.08904 2.08439 2.10975 2.21330 2.07169 1.99820 2.17678 2.01679 2.08961 2.08424 2.08094 2.11800 2.10907 2.10598 2.06814 2.16312 2.01679 2.10327 2.08515 2.12147 2.07656 2.09424 2.08251 2.10644 2.08450 2.09674 2.10194 2.07797 2.10207 2.10315 2.08187 2.08008 2.12123 1.94370 1.94372 1.83558 1.91209 1.91365 1.91368 3.13519 1.04994 -1.06087 0.00903 -3.13233 -0.00052 3.14143 1.07215 -1.06787 -3.13947 -3.13717 0.00575 0.00847 -3.13180 0.00351 -3.13765 3.14116 0.00001 -3.13981 0.00179 0.00050 -3.14108 3.13963 -0.00159 -0.00062 3.14134 -3.13387 0.00732 -1.02285 2.11834 1.03728 -2.10472 0.00005 -3.14096 -3.14155 0.00063 0.00020 -3.14142 3.14141 -0.00021 3.14149 -0.00071 -0.00047 3.14051 -3.14158 0.00005 0.00035 -3.14121 -3.14106 0.00051 0.00029 -3.14133 3.14088 0.00005 -0.00049 -3.14132 0.00023 -3.14144 -3.14134 0.00016 0.00017 -3.14116 3.14099 -0.00034 3.14108 -0.00056 -0.00043 3.14112 -3.14128 0.00036 0.00005 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000049 0.006513 0.002002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.142516e-06 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 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 13 14 14 15 15 16 16 17 17 18 18 20 20 20 19 7 14 11 20 10 6 10 21 8 9 10 22 23 12 24 13 25 12 13 26 27 15 16 17 28 18 29 19 30 19 31 32 33 34 1.8238 1.4705 1.4079 1.4044 1.4639 1.2688 1.4251 1.3772 1.0269 1.4162 1.4233 1.5366 1.1074 1.1074 1.4107 1.0975 1.4048 1.0916 1.4168 1.4172 1.0937 1.0941 1.4156 1.4159 1.4143 1.0934 1.4086 1.0938 1.4056 1.0935 1.4107 1.0936 1.1078 1.1077 1.0998 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 11 6 6 10 5 5 8 2 2 2 10 10 22 6 6 12 6 6 13 4 4 5 3 3 12 8 8 11 9 9 11 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 3 3 3 32 32 33 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 20 10 21 21 8 9 9 10 22 23 22 23 23 12 24 24 13 25 25 5 7 7 12 13 13 11 26 26 11 27 27 15 16 16 17 28 28 18 29 29 19 30 30 19 31 31 17 18 18 32 33 34 33 34 34 118.2409 117.3728 128.5704 117.2825 114.1468 117.7968 122.8875 119.3157 109.8097 110.6962 110.699 108.2391 108.3341 108.9934 121.0101 119.8352 119.1547 119.6902 119.4226 120.8872 126.8272 118.7034 114.4691 124.7075 115.5571 119.7355 119.4123 119.2385 121.3492 120.8362 120.6632 118.5006 123.9254 115.5546 120.52 119.4646 121.5433 118.9922 119.9878 119.3201 120.6921 119.4246 120.1435 120.432 119.0441 120.4468 120.509 119.2683 119.1727 121.5589 111.3667 111.368 105.1738 109.5555 109.6414 109.6422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 7 7 20 20 11 11 11 10 10 21 21 6 6 21 21 5 5 9 9 5 5 8 8 2 2 22 22 23 23 6 6 24 24 6 6 25 25 3 3 13 13 3 3 12 12 2 2 16 16 2 2 15 15 14 14 28 28 14 14 29 29 15 15 30 30 16 16 31 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 14 14 11 11 20 20 20 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 22 23 15 16 12 13 32 33 34 8 9 8 9 4 7 4 7 12 24 12 24 13 25 13 25 4 5 4 5 4 5 11 26 11 26 11 27 11 27 8 26 8 26 9 27 9 27 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 179.6292 60.1765 -60.7986 0.5168 -179.4719 -0.0344 179.987 61.4264 -61.1907 -179.883 -179.7336 0.341 0.4894 -179.4359 0.3168 -179.8971 180.0996 -0.1143 -179.8967 0.1042 0.0315 -179.9677 179.8876 -0.0915 -0.0367 179.9843 -179.6959 0.4993 -58.7507 121.4445 59.2968 -120.508 0.0003 -179.9637 -180.0005 0.0355 0.0105 -179.9904 179.9892 -0.0116 179.9954 -0.0414 -0.0268 179.9364 -179.9987 0.0022 0.0216 -179.9776 -179.972 0.0293 0.0161 -179.9825 179.9614 0.0031 -0.0277 -179.986 0.0136 -179.9903 -179.9877 0.0084 0.0093 -179.9765 179.967 -0.0189 179.9702 -0.0324 -0.0259 179.9714 -179.9818 0.0209 0.0041 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-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 0 277.61839999999984 AuxInfo=1/0/N:20,17,18,8,9,15,16,12,13,7,19,6,11,14,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s4s5s7;s3;s8s11;s9s11;s2;s14;s14;s15;s16;s1s17s18;s3;s5;s7;s7;s8;s9;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.847675 0.000000 13.726344 8.119853 0.000000 9.123748 3.538487 6.422793 0.000000 8.379872 2.576560 5.588008 2.314818 0.000000 9.731078 3.991209 4.150941 2.931480 1.437088 0.000000 6.748225 1.450167 7.961289 2.375582 2.481175 3.859579 0.000000 10.046279 4.648001 3.711706 4.317692 2.428688 1.405714 4.889962 0.000000 10.860455 5.022768 3.609487 2.815335 2.495221 1.412155 4.524696 2.444858 0.000000 8.152765 2.402346 6.501333 1.218069 1.389644 2.514791 1.533936 3.744812 3.001565 0.000000 12.364994 6.741089 1.378800 5.208428 4.214696 2.778588 6.611202 2.407026 2.414857 5.177277 0.000000 11.410853 6.040364 2.472858 5.294861 3.720233 2.430176 6.201404 1.397549 2.822700 4.937853 1.398976 0.000000 12.125507 6.322599 2.322054 4.144656 3.751726 2.421102 5.904421 2.811383 1.386673 4.386226 1.411778 2.453235 0.000000 4.473069 1.381896 9.453168 4.755534 3.950497 5.350081 2.426092 5.897254 6.404656 3.704105 8.075354 7.294682 7.700693 0.000000 3.994306 2.471679 10.556703 5.215729 4.972801 6.408428 2.874447 7.119283 7.302356 4.380649 9.179980 8.512042 8.654665 1.399098 0.000000 3.986229 2.318554 9.752935 5.856776 4.572057 5.835912 3.664053 6.062354 7.063615 4.703813 8.399668 7.424633 8.254566 1.411301 2.462231 0.000000 2.693495 3.710918 11.830073 6.614927 6.274441 7.699521 4.271633 8.300797 8.657234 5.767607 10.451274 9.698316 9.994759 2.404119 1.399715 2.820442 0.000000 2.695681 3.606306 11.115120 7.121433 5.956714 7.225387 4.829705 7.412608 8.450238 6.008564 9.769318 8.757889 9.644455 2.409109 2.826261 1.390047 2.447233 0.000000 1.722710 4.125950 12.063802 7.426431 6.667228 8.032034 5.052390 8.409523 9.142495 6.435346 10.695462 9.789016 10.416663 2.750360 2.413058 2.408787 1.394935 1.402901 0.000000 14.265926 8.894506 1.447212 7.628117 6.476222 5.073975 8.933048 4.270353 4.829260 7.549620 2.419709 2.875210 3.662739 10.166215 11.363966 10.281927 12.568774 11.597959 12.657550 0.000000 7.654277 2.095888 6.103863 3.203607 1.028022 2.100896 2.596281 2.553317 3.385314 2.085202 4.730058 3.948143 4.521434 3.363044 4.566297 3.735799 5.760703 5.124856 5.970357 6.811028 0.000000 6.723197 2.098765 8.521631 2.719113 3.203731 4.507443 1.106825 5.568727 5.053887 2.176415 7.195482 6.847775 6.422575 2.724054 2.838088 4.018015 4.178775 5.045239 5.090080 9.529161 3.353102 0.000000 6.723223 2.098760 8.521396 2.719297 3.203544 4.507238 1.106824 5.568415 5.053796 2.176410 7.195248 6.847464 6.422442 2.724081 2.838077 4.018076 4.178775 5.045294 5.090108 9.528891 3.352845 1.818624 0.000000 9.347470 4.332211 4.610240 4.846431 2.645261 2.174339 4.894385 1.089007 3.435793 4.034795 3.391784 2.148629 3.900386 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0.15085 0.19790 0.04851 1.17431 0.81405 0.74512 0.55895 0.92840 0.79671 0.91682 0.17175 0.25416 0.10766 1.17433 0.81406 0.75160 0.54390 0.92579 0.76352 0.94794 -0.00158 0.23226 0.15482 1.17444 0.81403 0.78863 0.25141 0.90338 0.76237 0.85524 0.08266 0.15417 0.09075 1.17442 0.81402 0.77784 0.29019 0.76813 0.82192 0.96347 -0.03419 0.19156 -0.09713 1.17427 0.81414 0.74603 0.50462 0.91871 0.81517 0.92669 0.02153 0.27903 0.14236 1.17433 0.81404 0.74954 0.55702 0.94040 0.78195 0.91617 0.08583 0.24062 0.11979 1.17442 0.81404 0.77893 0.26018 0.78627 0.82658 0.94199 -0.03887 0.18773 -0.15386 1.17427 0.81416 0.74849 0.50886 0.90964 0.81084 0.93976 -0.01578 0.27231 0.17049 1.17432 0.81409 0.75155 0.53523 0.94320 0.78985 0.90708 0.12841 0.23786 0.09275 1.17435 0.81404 0.75079 0.52835 0.94138 0.77602 0.91010 0.12265 0.21544 -0.03094 1.17437 0.81408 0.75476 0.49898 0.91028 0.77387 0.94285 -0.06605 0.22391 0.15086 1.17434 0.81402 0.75183 0.60810 0.81722 0.85776 0.93347 -0.05075 0.24947 0.01608 1.17432 0.81428 0.75128 0.67983 0.90719 0.96608 0.78013 0.19312 0.17967 0.09571 0.48392 0.16915 0.50930 0.24635 0.50931 0.24635 0.51914 0.25521 0.50242 0.18728 0.51900 0.23528 0.51311 0.22911 0.51798 0.21793 0.51415 0.23285 0.51296 0.23170 0.51315 0.23041 0.51724 0.26136 0.51724 0.26136 0.51405 0.24109 0.6894 -0.5300 -3.1463 3.2643 -119.7701 -127.9901 -120.9289 -3.7858 -23.0063 0.8782 3.1262 -5.0937 1.9675 -3.7858 -23.0063 0.8782 303.9757 -78.4654 -28.1826 31.0486 -31.1864 -13.4345 31.8209 -33.4685 7.5414 -4.6459 -14317.9767 -213.9827 -1622.8047 -111.5342 -1681.2380 -2.7699 -104.4319 -766.0605 -115.7968 -2577.3357 -2542.9842 -310.2389 19.8952 -283.5214 8.6049 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 0 277.61839999999984 AuxInfo=1/0/N:20,17,18,8,9,15,16,12,13,7,19,6,11,14,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s4s5s7;s3;s8s11;s9s11;s2;s14;s14;s15;s16;s1s17s18;s3;s5;s7;s7;s8;s9;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029848 0.000000 13.979218 8.184352 0.000000 9.323379 3.636569 6.645732 0.000000 8.616718 2.608675 5.662078 2.366776 0.000000 9.942835 3.993498 4.237202 3.027916 1.425105 0.000000 6.913542 1.470549 8.049229 2.417384 2.451740 3.838879 0.000000 10.233613 4.607183 3.760898 4.420701 2.432919 1.416247 4.846436 0.000000 11.109902 5.084447 3.693398 2.953110 2.501887 1.423294 4.573528 2.450594 0.000000 8.356634 2.460725 6.623248 1.268823 1.377250 2.524909 1.536585 3.754411 3.058924 0.000000 12.606567 6.781775 1.404380 5.383181 4.260204 2.836234 6.660230 2.441451 2.454131 5.259015 0.000000 11.600547 6.016506 2.499097 5.430328 3.739324 2.460612 6.187053 1.410744 2.840101 4.974768 1.416808 0.000000 12.372323 6.378345 2.387057 4.306397 3.769747 2.445346 5.963886 2.812544 1.404753 4.459377 1.417212 2.451056 0.000000 4.624984 1.407900 9.534464 4.858266 4.012247 5.380277 2.470632 5.881472 6.492319 3.778433 8.136940 7.289846 7.781074 0.000000 4.113511 2.492155 10.645646 5.258605 5.002474 6.421604 2.896352 7.099250 7.375248 4.415037 9.241287 8.508649 8.730498 1.415615 0.000000 4.108044 2.388921 9.886930 6.023944 4.727266 5.950540 3.740118 6.132679 7.218453 4.841695 8.526529 7.493086 8.395747 1.415939 2.458598 0.000000 2.794359 3.761823 11.945422 6.667841 6.342824 7.748265 4.310064 8.321933 8.756416 5.823848 10.543338 9.731438 10.096366 2.444176 1.414342 2.830403 0.000000 2.797188 3.693184 11.270526 7.283475 6.125132 7.359175 4.915052 7.511098 8.620992 6.150731 9.918974 8.853744 9.804365 2.446011 2.838905 1.408641 2.457898 0.000000 1.823769 4.206486 12.210605 7.539618 6.797732 8.135303 5.123179 8.483096 9.288186 6.543433 10.828547 9.866857 10.558369 2.801215 2.435037 2.429753 1.405603 1.410672 0.000000 14.446692 8.896822 1.463865 7.831562 6.525023 5.139944 8.971026 4.297073 4.903124 7.639731 2.450638 2.887313 3.725388 10.177078 11.388109 10.340303 12.618659 11.677959 12.733533 0.000000 7.852384 2.030230 6.187378 3.218055 1.026947 2.104097 2.477174 2.578826 3.400728 2.026969 4.791605 3.986913 4.549056 3.347496 4.522080 3.847542 5.770416 5.256036 6.054429 6.866690 0.000000 6.880134 2.130684 8.615400 2.709824 3.173865 4.487190 1.107373 5.535291 5.094505 2.156964 7.247685 6.842426 6.479660 2.779348 2.867314 4.094319 4.216419 5.128634 5.158235 9.578187 3.251201 0.000000 6.889110 2.130774 8.615209 2.714884 3.169136 4.484034 1.107445 5.527054 5.098319 2.158260 7.246574 6.836168 6.483117 2.783789 2.869205 4.102381 4.221154 5.137979 5.166294 9.574862 3.243695 1.803043 0.000000 9.498149 4.237955 4.659495 4.925269 2.644900 2.181002 4.806907 1.097479 3.446791 4.019854 3.432707 2.168683 3.910017 5.366365 6.683471 5.395148 7.800859 6.727213 7.803140 4.951175 2.341282 5.527199 5.514058 0.000000 11.100098 5.105201 4.563625 2.234122 2.744415 2.178063 4.295168 3.437391 1.091637 2.770659 3.447175 3.931703 2.177022 6.487305 7.184726 7.395822 8.594357 8.767806 9.279674 5.866908 3.758214 4.704775 4.713948 4.345867 0.000000 11.945173 6.653250 2.794161 6.457803 4.598943 3.443047 7.005892 2.166495 3.933661 5.903958 2.194517 1.093714 3.451818 7.835633 9.128088 7.854591 10.274914 9.158977 10.272554 2.588834 4.660583 7.678721 7.669775 2.479625 5.025204 0.000000 13.285496 7.261140 2.563419 4.757182 4.671981 3.443631 6.691180 3.906477 2.176724 5.156817 2.164580 3.432813 1.094126 8.668998 9.531297 9.367741 10.920772 10.774163 11.464272 4.023698 5.526542 7.136937 7.143702 5.003912 2.523141 4.346536 0.000000 4.961108 2.783431 10.619502 4.726686 4.970746 6.388426 2.591647 7.256810 7.162341 4.109583 9.222998 8.644340 8.555167 2.195194 1.093375 3.457662 2.166769 3.932152 3.420168 11.483171 4.707771 2.374743 2.370104 7.000049 6.815557 9.368042 9.261934 0.000000 4.977402 2.578402 9.187172 6.099213 4.423428 5.476724 4.046206 5.432189 6.830932 4.848595 7.866948 6.734184 7.896832 2.172155 3.443011 1.093846 3.924137 2.180305 3.428994 9.526417 3.438784 4.530240 4.538730 4.583441 7.163965 6.990032 8.919767 4.355849 0.000000 2.923864 4.663159 12.824691 7.211811 7.176781 8.598167 4.970173 9.265379 9.516795 6.506668 11.420321 10.675912 10.885811 3.437884 2.179346 3.923923 1.093544 3.446576 2.174552 13.558945 6.692590 4.746141 4.749200 8.801507 9.256279 11.264803 11.656306 2.493454 5.017677 0.000000 2.927954 4.565515 11.695350 8.197853 6.834759 7.971404 5.880117 7.947058 9.296148 7.018873 10.384845 9.227252 10.403724 3.440462 3.932443 2.177463 3.446329 1.093562 2.179956 11.976840 5.896423 6.132127 6.142666 7.063535 9.540108 9.410576 11.413076 5.025643 2.521118 4.346063 0.000000 14.181467 8.777264 2.133458 7.980839 6.517378 5.193636 8.951741 4.223148 5.135446 7.690335 2.775765 2.874660 4.094629 10.012427 11.257242 10.096598 12.448202 11.405750 12.499308 1.107757 6.765030 9.661362 9.485742 4.744502 6.137380 2.383492 4.520977 11.409220 9.247784 13.410251 11.656722 0.000000 14.163951 8.768549 2.133456 7.981870 6.513843 5.190921 8.947848 4.220136 5.133610 7.688126 2.774101 2.871875 4.093419 10.001183 11.249065 10.079456 12.437510 11.386953 12.483776 1.107733 6.758803 9.488279 9.653527 4.741274 6.135748 2.380992 4.520619 11.405273 9.227404 13.401490 11.634254 1.809881 0.000000 15.540412 9.947740 2.048230 8.677806 7.526528 6.119964 9.958813 5.363927 5.725355 8.583960 3.328253 3.960294 4.435128 11.244620 12.435775 11.433118 13.682997 12.774644 13.821187 1.099793 7.919764 10.544486 10.542865 6.047840 6.611846 3.682356 4.493279 12.495957 10.625174 14.610786 13.076500 1.804354 1.804343 0.000000 0.9352450 0.0830375 0.0763427 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= 213 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9090 LenP2D= 28766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.40D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 212 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1318.94667527085 -1318.92619128833 0.020483982513 -1319.13447148116 -0.208280192823 -1319.17391200378 -0.039440522619 -1319.26999545455 -0.096083450777 -1319.27219281314 -0.002197358584 -1319.27307933154 -0.000886518406 -1319.27324912417 -0.000169792625 -1319.27325680724 -0.000007683077 -1319.27328169163 -0.000024884389 -1319.27328184758 -0.000000155949 -1319.27328197944 -0.000000131863 -1319.27328209645 -0.000000117001 -1319.27328210177 -0.000000005326 -1319.27328210201 -0.000000000234 -1319.27328210203 -0.000000000026 -1319.27328210205 -0.000000000022 -1319.27328210 17 1.314826153242e+03 -6.043508073798e+03 1.936633557683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.71223384e-01 -2.08504276e-01 -1.23785902e+00 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 17 8 8 8 7 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 -0.044348735 -0.002377353 -0.018602247 0.008624813 0.000067961 0.001130789 0.010550351 0.000414057 0.003435357 0.024904469 0.010681318 0.067106362 0.004955610 -0.000179835 -0.000826680 -0.020092808 0.000225926 -0.000528735 0.003914006 -0.001101905 -0.006259818 -0.003876343 0.000019342 -0.000326594 -0.006240344 0.002814836 0.016385356 -0.023485092 -0.009095080 -0.057359164 0.003795600 0.002270551 0.014264678 0.002390431 -0.000977093 -0.005596974 0.000119717 -0.000705666 -0.004224419 0.007560488 -0.002263301 -0.013002084 0.001640497 0.000834820 0.005094506 -0.002738134 0.000388938 0.002127064 -0.004910965 0.000862884 0.004673904 -0.000770473 -0.001424810 -0.008586090 0.022537355 0.001210070 0.009666147 0.009161433 0.001650801 0.010852531 -0.003316280 0.001151218 0.006647894 0.001776891 0.001474991 0.003821979 0.001705757 -0.000233190 0.004091903 -0.004280369 -0.000506500 -0.003477704 0.000762739 -0.001003830 -0.005820089 0.002568069 -0.000883951 -0.005141101 0.002444665 0.000130151 0.001017638 0.000920378 0.000786640 0.004802756 0.003276502 -0.000244892 -0.001183012 -0.001672049 0.000095162 0.000367351 -0.000984917 -0.000250317 -0.001637552 -0.000211844 0.004090250 -0.008605249 -0.000349241 -0.006624139 -0.006824112 0.003667823 -0.001298056 -0.007484593 0.067106362 0.011913310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1319.28938711390 -1319.28942404688 -0.000036932985 -1319.28942327969 0.000000767194 -1319.28942431759 -0.000001037904 -1319.28942433841 -0.000000020819 -1319.28942435677 -0.000000018351 -1319.28942435722 -0.000000000457 -1319.28942435724 -0.000000000014 -1319.28942435723 0.000000000005 -1319.28942436 9 1.313859677849e+03 -6.000820079380e+03 1.915763128010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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0.73165 -0.60231 0.52285 0.78314 -0.23786 0.17769 0.04698 -0.02280 -0.00748 0.08480 0.20522 -0.24938 0.00001 -0.00086 -0.00136 -0.00415 -0.01558 -0.03120 -0.00535 0.00113 -0.11655 0.05262 -0.00121 0.01457 -0.00663 -0.00289 -0.01520 -0.00272 -0.04753 0.00058 0.04738 0.00480 -0.00253 0.00278 -0.00786 -0.00082 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 O 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97457 1.01043 1.08770 0.92868 1.78462 1.80258 1.80034 0.22870 0.22788 0.22749 0.69276 0.91522 0.89270 0.61827 0.98192 0.91491 1.13228 0.85944 0.93666 0.90876 1.07353 1.31562 1.05405 0.32471 0.47449 0.24873 1.13233 0.85936 0.94559 0.90193 1.02089 1.30788 1.09981 0.23742 0.47517 0.28259 1.13252 0.85919 0.97282 0.86529 1.28353 1.04014 1.05310 0.41306 0.38644 0.24750 1.15913 0.83112 0.82433 0.74489 0.97817 1.14203 1.00715 0.13872 0.46474 0.15550 1.17435 0.81414 0.76170 0.30714 0.80434 0.83210 0.94638 -0.12769 0.19601 -0.21464 1.17439 0.81406 0.74681 0.66069 0.91666 0.97648 0.70939 0.14797 0.19951 0.04936 1.17434 0.81407 0.74473 0.57164 0.92277 0.79205 0.91067 0.17363 0.25637 0.10307 1.17436 0.81408 0.75220 0.55086 0.91372 0.76326 0.94575 0.01640 0.23459 0.15841 1.17449 0.81406 0.78625 0.26537 0.89219 0.75483 0.84841 0.10697 0.16639 0.08136 1.17446 0.81405 0.77557 0.31381 0.75868 0.81717 0.95511 -0.02519 0.19552 -0.10295 1.17431 0.81415 0.74663 0.51904 0.90964 0.80554 0.92273 0.01781 0.28037 0.13516 1.17435 0.81407 0.74932 0.56178 0.93177 0.77993 0.91392 0.07868 0.24448 0.10534 1.17446 0.81407 0.77712 0.28087 0.77309 0.82289 0.93551 -0.02992 0.18845 -0.15500 1.17432 0.81418 0.74912 0.52391 0.90039 0.80350 0.93433 -0.01535 0.27316 0.16595 1.17434 0.81413 0.75059 0.54489 0.93401 0.78984 0.90351 0.12540 0.24179 0.08818 1.17438 0.81407 0.75214 0.54028 0.93584 0.77134 0.90649 0.11756 0.21812 -0.02417 1.17439 0.81411 0.75554 0.51360 0.89870 0.77149 0.94274 -0.06230 0.22666 0.14719 1.17448 0.81403 0.74798 0.64671 0.77541 0.84541 0.91985 -0.04223 0.24565 -0.00803 1.17435 0.81432 0.74810 0.68690 0.92162 0.95793 0.75596 0.20553 0.18378 0.08994 0.48341 0.16158 0.50797 0.24297 0.50802 0.24314 0.51551 0.26341 0.50573 0.18642 0.51558 0.24311 0.51107 0.23692 0.51492 0.22517 0.51130 0.23884 0.51111 0.23188 0.51106 0.23039 0.51176 0.26842 0.51178 0.26846 0.51294 0.24065 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 Cl O O O N 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 -0.056648 -0.328277 -0.262985 -0.253591 -0.445764 0.506179 -0.395311 -0.463336 -0.323630 0.109696 0.323773 -0.325378 -0.353653 0.418446 -0.323513 -0.366684 -0.206049 -0.182114 -0.119265 -0.538416 0.355008 0.249064 0.248849 0.221082 0.307846 0.241316 0.252013 0.259910 0.249859 0.257011 0.258556 0.219826 0.219766 0.246414 0.00000 3.73082607e-01 -2.20076945e-01 -1.38520014e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9483 -0.5594 -3.5208 3.6890 -122.8051 -128.8005 -122.7497 -3.9371 -24.4700 0.6434 1.9800 -4.0154 2.0354 -3.9371 -24.4700 0.6434 327.7464 -78.6444 -40.3172 32.2370 -30.9922 -14.7981 37.6994 -35.6214 6.2745 -4.9269 -14940.5101 -218.7456 -1755.3832 -138.2952 -1884.1016 -15.1717 -115.0091 -832.0317 -131.1173 -2654.8991 -2602.6305 -331.4261 24.0825 -309.6785 6.6960 0 -1319.2894244 4.754E-9 7.714E-5 1.4720687,-2.9853317,1.5132629,-2.9271248,-18.1928543,0.4783643 C01 [X(C15H14Cl1N1O3)] 0.3730826 -0.2200769 -1.3852001 @ 0.000019214 0.000001474 -0.000000794 -0.000034744 0.000012885 0.000020264 0.000040652 0.000004168 0.000028783 0.000027748 -0.000188426 0.000006399 0.000192079 -0.000116084 0.000005291 -0.000014515 -0.000011619 -0.000002770 -0.000097382 -0.000156032 -0.000012113 0.000006891 -0.000002072 0.000005171 -0.000001511 -0.000007194 -0.000007587 0.000118812 0.000479771 -0.000018028 0.000062380 0.000009803 0.000080592 -0.000107946 0.000003712 -0.000019379 -0.000051859 -0.000008935 -0.000052065 0.000032087 -0.000023364 -0.000042526 -0.000168916 0.000004647 -0.000036779 -0.000180475 -0.000003097 -0.000036311 0.000168571 0.000004164 0.000032805 0.000223436 0.000020845 0.000118435 -0.000155174 -0.000000517 -0.000020343 0.000044579 0.000002185 0.000039397 -0.000017184 -0.000004031 0.000034320 -0.000071927 0.000010782 -0.000017376 -0.000000696 -0.000015906 -0.000011847 -0.000006398 -0.000005567 -0.000024597 0.000014053 0.000001815 -0.000002817 -0.000016996 -0.000001429 -0.000010971 0.000029185 0.000000733 0.000018568 -0.000030985 -0.000000626 0.000001205 0.000027263 -0.000005338 -0.000022429 -0.000025692 0.000005800 0.000029260 -0.000003096 -0.000006102 -0.000040009 -0.000012378 0.000029881 -0.000027243 -0.000017266 -0.000036329 -0.000018951 0.000008190 0.000000003 0.000004443 277.61839999999984 AuxInfo=1/0/N:20,17,18,8,9,15,16,12,13,7,19,6,11,14,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s4s5s7;s3;s8s11;s9s11;s2;s14;s14;s15;s16;s1s17s18;s3;s5;s7;s7;s8;s9;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000295297 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.61839999999984 0 1 AuxInfo=1/0/N:20,17,18,8,9,15,16,12,13,7,19,6,11,14,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s4s5s7;s3;s8s11;s9s11;s2;s14;s14;s15;s16;s1s17s18;s3;s5;s7;s7;s8;s9;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16059.inp" -scrdir="/scratch/" chk=000295297-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 000295297 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 16 16 16 14 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 34.9688527 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 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 3 0 0 0 2 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 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| 0.000470 0.000087 0.064392 0.018288 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.765491e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.9078649407 236 548 236 76 76 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 34 34 34 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 0 277.61839999999984 AuxInfo=1/0/N:20,17,18,8,9,15,16,12,13,7,19,6,11,14,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s4s5s7;s3;s8s11;s9s11;s2;s14;s14;s15;s16;s1s17s18;s3;s5;s7;s7;s8;s9;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029849 0.000000 13.979217 8.184352 0.000000 9.323379 3.636570 6.645732 0.000000 8.616717 2.608674 5.662078 2.366776 0.000000 9.942834 3.993497 4.237202 3.027917 1.425106 0.000000 6.913542 1.470550 8.049229 2.417384 2.451740 3.838880 0.000000 10.233613 4.607182 3.760898 4.420701 2.432920 1.416247 4.846436 0.000000 11.109902 5.084446 3.693398 2.953110 2.501887 1.423293 4.573528 2.450594 0.000000 8.356634 2.460724 6.623248 1.268823 1.377250 2.524910 1.536585 3.754411 3.058924 0.000000 12.606567 6.781774 1.404379 5.383180 4.260204 2.836234 6.660230 2.441451 2.454131 5.259015 0.000000 11.600547 6.016506 2.499097 5.430328 3.739324 2.460612 6.187053 1.410744 2.840101 4.974769 1.416808 0.000000 12.372322 6.378345 2.387057 4.306397 3.769747 2.445346 5.963885 2.812544 1.404752 4.459377 1.417211 2.451056 0.000000 4.624983 1.407901 9.534464 4.858266 4.012247 5.380278 2.470633 5.881472 6.492320 3.778433 8.136940 7.289847 7.781074 0.000000 4.113510 2.492156 10.645646 5.258605 5.002473 6.421604 2.896352 7.099250 7.375248 4.415037 9.241287 8.508649 8.730498 1.415614 0.000000 4.108044 2.388920 9.886930 6.023944 4.727266 5.950540 3.740118 6.132679 7.218453 4.841695 8.526529 7.493086 8.395746 1.415939 2.458597 0.000000 2.794358 3.761823 11.945422 6.667842 6.342824 7.748265 4.310064 8.321933 8.756416 5.823848 10.543338 9.731438 10.096366 2.444176 1.414342 2.830402 0.000000 2.797188 3.693185 11.270526 7.283476 6.125132 7.359175 4.915052 7.511098 8.620992 6.150731 9.918974 8.853744 9.804365 2.446011 2.838905 1.408641 2.457898 0.000000 1.823769 4.206486 12.210605 7.539617 6.797731 8.135302 5.123179 8.483095 9.288185 6.543432 10.828546 9.866857 10.558367 2.801214 2.435036 2.429753 1.405602 1.410672 0.000000 14.446691 8.896822 1.463865 7.831562 6.525024 5.139943 8.971026 4.297073 4.903123 7.639731 2.450638 2.887313 3.725388 10.177078 11.388108 10.340303 12.618659 11.677959 12.733532 0.000000 7.852385 2.030230 6.187377 3.218054 1.026947 2.104096 2.477174 2.578825 3.400727 2.026969 4.791605 3.986912 4.549054 3.347497 4.522080 3.847543 5.770417 5.256037 6.054429 6.866690 0.000000 6.880133 2.130685 8.615400 2.709825 3.173865 4.487191 1.107373 5.535291 5.094506 2.156964 7.247685 6.842427 6.479660 2.779348 2.867314 4.094319 4.216419 5.128634 5.158234 9.578187 3.251202 0.000000 6.889110 2.130774 8.615208 2.714885 3.169136 4.484034 1.107445 5.527054 5.098319 2.158259 7.246574 6.836168 6.483116 2.783788 2.869205 4.102381 4.221154 5.137979 5.166293 9.574861 3.243694 1.803043 0.000000 9.498149 4.237955 4.659495 4.925270 2.644900 2.181001 4.806908 1.097479 3.446790 4.019854 3.432706 2.168683 3.910017 5.366366 6.683471 5.395149 7.800859 6.727213 7.803140 4.951175 2.341282 5.527200 5.514058 0.000000 11.100098 5.105201 4.563624 2.234122 2.744415 2.178063 4.295169 3.437391 1.091637 2.770660 3.447174 3.931704 2.177021 6.487305 7.184727 7.395823 8.594357 8.767807 9.279674 5.866907 3.758214 4.704775 4.713948 4.345867 0.000000 11.945172 6.653250 2.794161 6.457804 4.598944 3.443047 7.005893 2.166496 3.933662 5.903959 2.194518 1.093714 3.451819 7.835634 9.128088 7.854592 10.274914 9.158977 10.272554 2.588834 4.660583 7.678722 7.669775 2.479625 5.025205 0.000000 13.285496 7.261140 2.563419 4.757182 4.671982 3.443631 6.691180 3.906478 2.176725 5.156818 2.164579 3.432813 1.094127 8.668999 9.531297 9.367741 10.920773 10.774164 11.464272 4.023697 5.526541 7.136937 7.143702 5.003913 2.523141 4.346536 0.000000 4.961108 2.783432 10.619502 4.726686 4.970746 6.388427 2.591647 7.256810 7.162341 4.109583 9.222998 8.644340 8.555166 2.195194 1.093376 3.457661 2.166769 3.932153 3.420167 11.483171 4.707771 2.374743 2.370104 7.000049 6.815558 9.368043 9.261935 0.000000 4.977403 2.578401 9.187171 6.099213 4.423428 5.476723 4.046206 5.432188 6.830931 4.848594 7.866947 6.734183 7.896831 2.172156 3.443011 1.093846 3.924137 2.180305 3.428994 9.526417 3.438784 4.530240 4.538729 4.583441 7.163964 6.990031 8.919767 4.355850 0.000000 2.923865 4.663159 12.824691 7.211811 7.176781 8.598167 4.970173 9.265379 9.516795 6.506668 11.420320 10.675912 10.885810 3.437883 2.179346 3.923923 1.093544 3.446576 2.174552 13.558945 6.692591 4.746141 4.749200 8.801507 9.256280 11.264803 11.656307 2.493454 5.017677 0.000000 2.927954 4.565515 11.695350 8.197853 6.834758 7.971404 5.880117 7.947058 9.296148 7.018873 10.384845 9.227252 10.403724 3.440462 3.932442 2.177463 3.446329 1.093561 2.179956 11.976840 5.896423 6.132127 6.142665 7.063535 9.540108 9.410576 11.413076 5.025643 2.521118 4.346062 0.000000 14.181467 8.777264 2.133458 7.980839 6.517379 5.193635 8.951742 4.223148 5.135446 7.690335 2.775766 2.874660 4.094629 10.012428 11.257242 10.096599 12.448202 11.405750 12.499308 1.107757 6.765030 9.661363 9.485742 4.744502 6.137380 2.383492 4.520977 11.409220 9.247784 13.410251 11.656722 0.000000 14.163950 8.768548 2.133456 7.981870 6.513843 5.190920 8.947848 4.220136 5.133609 7.688127 2.774101 2.871874 4.093419 10.001183 11.249065 10.079456 12.437510 11.386953 12.483775 1.107733 6.758803 9.488279 9.653527 4.741274 6.135748 2.380991 4.520618 11.405273 9.227403 13.401490 11.634254 1.809880 0.000000 15.540412 9.947741 2.048232 8.677807 7.526529 6.119965 9.958814 5.363928 5.725355 8.583961 3.328254 3.960295 4.435129 11.244621 12.435775 11.433119 13.682998 12.774644 13.821187 1.099794 7.919765 10.544487 10.542866 6.047841 6.611846 3.682357 4.493280 12.495958 10.625174 14.610786 13.076500 1.804354 1.804343 0.000000 C15H14ClNO3 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 0 277.61839999999984 AuxInfo=1/0/N:20,17,18,8,9,15,16,12,13,7,19,6,11,14,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s4s5s7;s3;s8s11;s9s11;s2;s14;s14;s15;s16;s1s17s18;s3;s5;s7;s7;s8;s9;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9352450 0.0830375 0.0763427 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= 11628 NPrTT= 59114 LenC2= 9090 LenP2D= 28766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.40D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 212 212 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1318.97659201126 -1318.89120120466 0.085390806594 -1319.13714732578 -0.245946121122 -1319.17760351557 -0.040456189789 -1319.28349167458 -0.105888159002 -1319.28821116888 -0.004719494302 -1319.28925780124 -0.001046632360 -1319.28948021342 -0.000222412178 -1319.28949289821 -0.000012684793 -1319.28945229826 0.000040599948 -1319.28945181252 0.000000485736 -1319.28945249585 -0.000000683330 -1319.28945262381 -0.000000127955 -1319.28945269335 -0.000000069540 -1319.28945269556 -0.000000002208 -1319.28945269563 -0.000000000071 -1319.28945269567 -0.000000000040 -1319.28945270 17 1.313859406738e+03 -6.000819447206e+03 1.915762722831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728767. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.94D+02 1.22D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.93D+02 3.31D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 8.91D-01 1.29D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 9.44D-04 3.22D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.24D-07 4.41D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.39D-11 3.44D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.59D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.742 13.569 198.000 0.200 -0.203 81.149 515.123 21.288 428.957 0.698 -0.814 120.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2781.600S 2018-04-23T01:16:47.000+02:00 -100.70835 -18.82228 -18.79431 -18.74571 -14.04738 -10.01598 -9.99128 -9.98100 -9.97463 -9.96583 -9.95444 -9.95367 -9.93573 -9.93543 -9.93365 -9.93123 -9.91778 -9.91426 -9.90573 -9.90499 -9.18735 -7.01317 -6.99930 -6.99907 -0.99858 -0.96982 -0.95722 -0.87059 -0.81958 -0.77852 -0.77070 -0.71625 -0.70599 -0.68993 -0.68112 -0.65747 -0.63769 -0.58632 -0.57444 -0.56330 -0.55535 -0.52114 -0.51009 -0.49858 -0.47763 -0.45894 -0.45366 -0.44282 -0.43327 -0.42437 -0.41752 -0.41527 -0.40445 -0.40110 -0.38506 -0.38220 -0.37331 -0.36742 -0.36448 -0.35743 -0.34925 -0.34917 -0.33798 -0.32337 -0.32057 -0.31509 -0.29434 -0.28317 -0.27471 -0.27431 -0.25343 -0.24664 -0.23215 -0.21567 -0.21255 -0.18281 -0.06500 -0.05238 -0.04846 -0.04305 -0.02108 0.00102 0.02404 0.04099 0.06958 0.07862 0.07894 0.08408 0.09072 0.09575 0.10603 0.12115 0.13108 0.13364 0.14202 0.14371 0.15127 0.15931 0.16521 0.17329 0.17441 0.17761 0.18716 0.19139 0.19288 0.20054 0.21139 0.22500 0.22827 0.23948 0.25270 0.26032 0.26947 0.27208 0.27707 0.28183 0.28464 0.29383 0.29569 0.30231 0.30276 0.31520 0.32403 0.33083 0.33478 0.33787 0.34406 0.34913 0.34949 0.35597 0.37004 0.37169 0.37273 0.38094 0.38421 0.38656 0.39686 0.39750 0.40437 0.40895 0.41303 0.42178 0.42512 0.43210 0.44383 0.45603 0.46143 0.46916 0.47950 0.49006 0.49822 0.50531 0.51944 0.55634 0.57668 0.57996 0.59283 0.59896 0.61058 0.61138 0.61738 0.63289 0.65476 0.67182 0.68069 0.68905 0.71913 0.72705 0.75815 0.76004 0.77427 0.78040 0.79832 0.82071 0.83713 0.83755 0.85891 0.86735 0.88450 0.90070 0.91063 0.92967 0.93548 0.94041 0.96652 0.96882 0.97864 1.01306 1.02104 1.03607 1.04100 1.04341 1.05598 1.06673 1.08730 1.09170 1.15564 1.15725 1.18149 1.21858 1.23702 1.26924 1.28397 1.31447 1.32789 1.37152 1.42024 1.44618 1.47201 1.69203 1.78045 1.79517 5.86962 5.90064 5.90418 8.79864 22.24093 22.28977 22.42369 22.48668 22.50978 22.53620 22.54594 22.57207 22.58573 22.59795 22.62208 22.66443 22.70631 22.74808 22.77142 31.49600 41.53070 41.55354 41.55757 217.70010 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 Cl O O O N 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 -0.056656 -0.328221 -0.262988 -0.253643 -0.445806 0.506149 -0.395353 -0.463252 -0.323708 0.109827 0.323905 -0.325553 -0.353661 0.418368 -0.323550 -0.366668 -0.206101 -0.182144 -0.119215 -0.538389 0.354997 0.249057 0.248841 0.221055 0.307864 0.241358 0.252037 0.259954 0.249878 0.257051 0.258588 0.219808 0.219758 0.246411 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 Cl O O O N C C C C C C C C C C C C C C C -0.056656 -0.328221 -0.262988 -0.253643 -0.090809 0.506149 0.102546 -0.242197 -0.015844 0.109827 0.323905 -0.084194 -0.101624 0.418368 -0.063596 -0.116790 0.050950 0.076443 -0.119215 0.147587 0.00000 -1.96675801e-01 -1.43807740e+00 1.69019449e-02 3.22742350e+02 1.35694664e+01 1.98000390e+02 2.00242183e-01 -2.03092735e-01 8.11490453e+01 -0.0016 -0.0011 0.0012 2.8224 4.7563 10.3331 20.2955 32.1379 36.3490 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2812 32.0766 36.3460 51.9026 59.4099 106.5079 120.1685 126.2904 143.8297 150.3122 185.1697 219.5897 244.4417 253.5408 302.7858 317.5414 347.0341 379.7446 397.6528 415.6846 416.3920 426.2281 475.4619 496.8038 518.8878 523.2335 589.0681 611.6404 624.0670 637.7788 658.6164 694.6364 725.2126 752.2252 754.5221 805.1961 806.4882 807.9466 821.6358 847.6110 851.6040 922.9035 931.4105 945.6914 951.0186 986.4048 987.5228 989.1061 991.9999 1001.7119 1002.6847 1073.0401 1110.1580 1111.6110 1118.7559 1156.8909 1174.8133 1179.7501 1203.8594 1213.5565 1216.1124 1225.0796 1272.7984 1290.5657 1306.4565 1338.5366 1373.9688 1379.8783 1404.3538 1427.3343 1436.4748 1451.4216 1467.3251 1472.3326 1476.4275 1503.6946 1530.2674 1588.4733 1593.7743 1606.0297 1622.5019 1632.0222 2956.9704 2981.6827 3043.6756 3046.9608 3117.2742 3125.1954 3158.7378 3159.9088 3162.8660 3165.5549 3177.3455 3180.7359 3192.8736 3472.5783 6.5820 3.5132 7.2321 5.4812 5.8874 4.1708 6.8793 6.2341 7.7548 3.1925 2.6468 3.9889 1.2837 8.5904 8.0359 7.0882 5.8705 5.3207 5.5516 2.9987 3.0324 9.0164 4.8492 2.7269 5.1573 2.4357 3.4871 5.8236 7.1089 6.8296 6.5153 3.5503 3.5410 5.2249 1.1765 1.2644 6.8504 1.3635 1.5648 5.8288 1.5023 1.3931 1.3372 6.1625 1.3482 1.3144 8.4682 6.6723 4.0886 2.5959 1.7908 2.6002 1.3014 1.2608 1.3176 1.3268 1.1946 1.2344 1.0685 3.2655 3.5412 2.8658 2.2979 1.2651 1.3787 1.4171 5.4761 6.3118 3.6587 3.9559 1.1703 1.1513 1.0501 1.0823 2.0975 2.4002 2.4260 7.3886 5.3153 6.4934 6.3796 6.5383 1.0332 1.0553 1.1039 1.1068 1.0898 1.0991 1.0885 1.0883 1.0905 1.0934 1.0968 1.0977 1.0958 1.0761 0.0016 0.0021 0.0056 0.0087 0.0122 0.0279 0.0585 0.0586 0.0945 0.0425 0.0535 0.1133 0.0452 0.3254 0.4341 0.4211 0.4165 0.4521 0.5172 0.3053 0.3098 0.9651 0.6459 0.3965 0.8181 0.3929 0.7129 1.2836 1.6312 1.6368 1.6651 1.0093 1.0973 1.7419 0.3946 0.4830 2.6252 0.5244 0.6224 2.4673 0.6419 0.6991 0.6835 3.2472 0.7184 0.7535 4.8656 3.8460 2.3705 1.5347 1.0608 1.7640 0.9450 0.9179 0.9717 1.0462 0.9714 1.0123 0.9124 2.8335 3.0856 2.5341 2.1933 1.2415 1.3865 1.4959 6.0908 7.0808 4.2514 4.7484 1.4228 1.4289 1.3321 1.3824 2.6938 3.1976 3.3472 10.9842 7.9548 9.8679 9.8949 10.2604 5.3225 5.5277 6.0252 6.0541 6.2393 6.3245 6.3986 6.4022 6.4276 6.4554 6.5240 6.5431 6.5819 7.6452 0.3949 2.6173 0.7716 0.3021 0.4328 10.4822 1.4346 0.0082 2.6640 10.3078 4.2130 6.2241 0.4399 1.5835 0.5305 1.2923 0.1412 1.5702 18.0811 0.0092 0.0042 6.6811 2.5029 22.9892 42.0734 25.7786 0.8168 10.7515 0.8354 6.1119 40.5341 0.0142 1.6451 19.2902 32.7605 13.5171 12.3380 44.6791 101.8002 4.8637 75.0678 3.2685 0.2033 19.6496 0.0989 2.4573 53.2304 83.5124 30.8598 14.3716 0.7030 46.5641 16.1798 0.2055 26.9723 2.9297 78.6465 69.8258 2.2223 54.2453 360.0623 108.1998 25.2339 0.3978 3.1272 2.0074 26.2748 53.9939 2.3604 8.3902 14.5284 132.7960 13.6710 115.9566 195.5292 120.5535 451.7942 16.9109 104.8760 29.7963 241.6436 10.6357 76.8074 19.5599 51.4451 15.1029 23.7802 22.0323 6.5795 4.1399 5.4922 10.6373 5.4741 0.7013 5.5699 104.7977 17 8 8 8 7 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 0.00 0.00 0.21 0.00 0.00 -0.25 0.00 0.00 0.17 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 -0.25 0.00 0.00 0.14 0.00 0.00 -0.15 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 -0.20 -0.01 0.10 -0.05 0.01 -0.10 -0.05 0.00 0.00 -0.26 0.00 0.00 0.15 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