Gaussian 09 GINC-KIMIK2029 CBGUSER 000264758 EM64L-G09RevD.01 6-Mar-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 329.0773999999998 0 1 AuxInfo=1/0/N:17,15,14,20,13,22,19,11,10,12,18,21,16,1,2,9,8,6,5,7,3,4/E:(21,22)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2,21.1,22.1/rA:31ClClO1O1NN2NN2N2C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;s3s4;;;s5;;s7s11;s10s12;s11;s10;s5s8;s11s15;s6s16;s5s6;s1s14;s2s9s18;s8s9;s13;s14;s14;s15;s17;s19;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7773.inp" -scrdir="/scratch/" chk=000264758.chk nprocshared=4 mem=7GB #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 000264758 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 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 17 18 19 20 20 22 20 21 7 7 10 16 19 18 19 12 16 22 21 22 13 15 12 14 17 13 23 20 24 25 17 26 18 27 21 28 29 30 31 1.7905 1.6995 1.2203 1.2192 1.4322 1.4048 1.443 1.4038 1.3327 1.4837 1.37 1.355 1.3493 1.3821 1.3962 1.4134 1.411 1.4968 1.4116 1.4076 1.0988 1.5218 1.1219 1.1225 1.3877 1.0978 1.4501 1.0929 1.4136 1.085 1.1071 1.107 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 18 3 3 4 16 21 5 5 13 12 12 14 7 7 11 10 10 12 11 11 11 20 20 24 10 10 17 5 5 8 11 11 15 6 6 16 5 5 6 1 1 1 14 14 29 2 2 9 8 8 9 5 5 5 6 7 7 7 8 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 19 19 19 4 12 12 22 22 13 15 15 14 17 17 11 13 13 12 23 23 20 24 25 24 25 25 17 26 26 8 18 18 15 27 27 16 21 21 6 28 28 14 29 30 29 30 30 9 18 18 9 31 31 127.4604 126.722 105.8072 106.2097 124.5312 117.0202 118.4484 114.1783 118.8792 119.6199 120.4916 119.8885 121.1451 117.2485 121.6062 122.6198 115.7805 121.5993 119.5642 121.5956 118.8388 115.696 109.6027 109.2216 109.508 109.6683 102.3027 119.6371 120.3026 120.057 130.6424 105.6413 123.7162 122.0526 119.8675 118.0797 109.9257 133.6811 116.3932 112.4147 121.4804 126.1008 108.3149 107.1793 107.2275 112.4037 112.3724 109.0772 118.8532 120.8429 120.3039 126.5268 117.5973 115.8759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 16 16 19 19 10 10 19 19 10 10 16 16 19 19 18 18 3 3 4 4 22 22 16 16 22 22 21 21 5 5 15 15 5 5 13 13 14 14 17 17 12 12 12 17 17 17 12 12 14 14 7 7 11 11 11 11 11 24 24 24 25 25 25 10 10 26 26 5 5 8 8 6 6 16 16 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 10 10 10 10 16 16 16 16 19 19 19 19 18 18 19 19 12 12 12 12 16 16 22 22 21 21 22 22 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 14 14 17 17 17 17 13 13 13 13 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 13 15 13 15 8 18 8 18 6 28 6 28 16 21 5 28 11 13 11 13 5 18 9 31 2 18 8 31 12 23 12 23 17 26 17 26 7 13 7 13 20 24 25 20 24 25 15 27 15 27 10 23 10 23 1 29 30 1 29 30 1 29 30 11 27 11 27 6 21 6 21 2 9 2 9 -151.4533 28.5754 27.2087 -152.7627 -1.5328 178.5611 179.5818 -0.3243 -178.7217 1.9654 0.1745 -179.1384 -0.2749 179.7215 0.063 179.3377 174.8619 -5.3833 -5.0405 174.7143 179.5223 -0.5864 0.341 -179.7467 179.805 -0.1701 0.0292 -179.8844 -178.8249 1.6121 1.1466 -178.4164 179.379 -1.2731 -0.5922 178.7557 0.0074 -179.7334 179.8391 0.0983 -177.3058 -52.9205 58.4076 2.8699 127.2552 -121.4167 0.4758 -179.3635 -179.6933 0.4674 179.3356 -1.0893 -0.9069 178.6682 179.3884 -62.3837 61.1196 54.954 173.1819 -63.3148 -56.5574 61.6705 -174.8262 -0.2348 179.6072 -179.5843 0.2577 0.3809 -179.6162 -179.5334 0.4695 -0.0317 179.943 179.9645 -0.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 12561 NPrTT= 64033 LenC2= 10107 LenP2D= 32142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.74D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00457 0.00569 0.00720 0.01330 0.01457 0.01568 0.01598 0.01667 0.01721 0.01792 0.01823 0.01898 0.02006 0.02027 0.02050 0.02070 0.02088 0.02109 0.02137 0.02184 0.03944 0.04291 0.04525 0.05058 0.05498 0.05839 0.09328 0.09853 0.13107 0.14610 0.15789 0.15904 0.16001 0.16012 0.16076 0.16095 0.18951 0.21276 0.22447 0.22574 0.23159 0.23472 0.24059 0.24374 0.24748 0.24994 0.25002 0.25047 0.25091 0.25244 0.26121 0.27228 0.27503 0.30209 0.31339 0.31472 0.31576 0.32915 0.32955 0.33296 0.33803 0.33902 0.34046 0.34143 0.34427 0.35248 0.35478 0.38691 0.39968 0.40609 0.41339 0.41822 0.42178 0.42800 0.44398 0.44734 0.45681 0.47377 0.47873 0.50134 0.52259 0.53207 0.56295 0.67981 0.77053 0.95509 RFO step: Lambda=-6.41106104D-08. 1 2 0.00106216 0.00000046 0.00000030 0.00000014 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 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.56034 3.40902 2.44205 2.43742 2.71183 2.66144 2.67986 2.65372 2.52779 2.82225 2.56718 2.57639 2.54015 2.59225 2.65939 2.67859 2.69922 2.88424 2.68554 2.66657 2.06396 2.89576 2.08861 2.08857 2.65673 2.06504 2.71813 2.06590 2.66801 2.05357 2.08001 2.08030 2.06417 2.23582 2.20859 1.83877 1.82012 2.15133 2.05865 2.07321 1.97649 2.06791 2.09625 2.10998 2.07695 2.17212 2.00417 2.10689 2.13716 1.99956 2.14643 2.09444 2.14723 2.04146 1.99366 1.91468 1.91361 1.90661 1.90830 1.81884 2.08832 2.08792 2.10681 2.25643 1.83908 2.18767 2.15595 2.08039 2.04684 1.93537 2.33927 2.00853 1.99140 2.13285 2.15873 1.89909 1.83283 1.83599 1.97780 1.97684 1.92961 2.06409 2.10371 2.11538 2.21036 2.04244 2.03038 -2.93622 0.20483 0.20192 -2.94021 -0.01147 3.13144 3.13300 -0.00728 -3.13350 0.02895 0.00528 -3.11546 -0.00420 3.14079 -0.00070 3.11969 3.06719 -0.08207 -0.07661 3.05732 3.13605 -0.00709 0.00400 -3.14075 3.13972 -0.00158 0.00014 -3.13832 -3.12582 0.02722 0.01630 -3.11384 3.12994 -0.02940 -0.01219 3.11165 -0.01338 3.13652 3.13150 -0.00178 -3.09063 -0.94346 1.04398 0.04748 2.19465 -2.10109 0.00607 -3.13752 -3.13236 0.00723 3.13989 -0.01247 -0.00941 3.12141 3.12473 -1.12667 1.08960 0.97318 3.00497 -1.06195 -1.00701 1.02477 -3.04215 0.00082 -3.13881 -3.12283 0.02073 0.00739 -3.13690 -3.13296 0.00594 -0.00437 3.13693 3.14073 -0.00115 -0.00002 0.00001 -0.00007 -0.00006 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00008 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00005 -0.00005 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00008 0.00004 0.00004 0.00000 -0.00005 0.00004 0.00001 -0.00004 0.00003 -0.00002 -0.00005 0.00007 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00004 -0.00010 0.00013 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00004 -0.00007 -0.00001 0.00009 -0.00004 0.00001 0.00003 0.00000 0.00006 -0.00006 -0.00002 -0.00007 0.00009 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00215 0.00218 0.00222 0.00224 -0.00006 -0.00035 -0.00011 -0.00041 0.00021 0.00025 0.00027 0.00030 -0.00028 -0.00014 0.00001 -0.00003 -0.00021 -0.00029 -0.00028 -0.00036 -0.00025 0.00010 -0.00028 0.00050 -0.00020 -0.00010 0.00029 -0.00048 0.00014 0.00020 0.00012 0.00018 -0.00005 -0.00014 -0.00003 -0.00011 -0.00006 0.00003 -0.00007 0.00002 0.00007 0.00007 0.00009 0.00009 0.00009 0.00010 0.00008 0.00003 0.00006 0.00002 -0.00003 -0.00009 -0.00011 -0.00017 -0.00004 -0.00006 -0.00002 -0.00003 -0.00005 -0.00002 -0.00005 -0.00007 -0.00004 -0.00007 -0.00003 0.00001 0.00006 0.00044 0.00033 0.00016 0.00005 -0.00009 -0.00020 0.00005 -0.00006 -0.00019 -0.00004 -0.00005 -0.00004 0.00003 0.00011 -0.00003 0.00007 -0.00001 -0.00020 0.00000 0.00008 0.00003 -0.00006 0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00008 -0.00001 0.00001 0.00003 -0.00009 0.00005 0.00003 -0.00003 -0.00004 0.00009 -0.00005 -0.00002 -0.00007 0.00009 0.00000 -0.00007 0.00007 -0.00001 0.00004 -0.00003 0.00010 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00005 0.00002 -0.00007 0.00004 -0.00001 -0.00003 0.00000 0.00006 -0.00006 -0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00005 0.00002 0.00005 -0.00004 -0.00006 0.00001 0.00002 -0.00006 0.00001 0.00005 -0.00001 -0.00003 0.00004 -0.00073 -0.00070 -0.00065 -0.00062 0.00002 -0.00003 -0.00005 -0.00010 0.00005 -0.00008 0.00012 -0.00001 0.00002 -0.00002 -0.00009 0.00005 0.00074 0.00090 0.00082 0.00098 0.00015 0.00021 -0.00029 -0.00002 -0.00031 0.00019 0.00010 -0.00017 -0.00002 -0.00008 -0.00005 -0.00010 0.00006 -0.00007 0.00008 -0.00005 0.00041 0.00024 0.00035 0.00017 -0.00100 -0.00097 -0.00102 -0.00093 -0.00090 -0.00095 -0.00014 -0.00008 -0.00020 -0.00015 -0.00025 -0.00019 -0.00008 -0.00003 0.00041 0.00045 0.00044 0.00037 0.00041 0.00040 0.00043 0.00047 0.00046 0.00002 -0.00004 0.00015 0.00009 0.00006 0.00008 0.00001 0.00004 0.00030 -0.00021 0.00026 -0.00025 -0.00019 -0.00003 -0.00008 -0.00006 -0.00002 0.00005 -0.00006 0.00008 0.00000 -0.00023 -0.00003 0.00009 0.00001 -0.00004 0.00001 -0.00005 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00005 0.00007 -0.00002 0.00000 -0.00006 0.00004 0.00002 -0.00005 0.00000 0.00005 -0.00002 -0.00001 0.00003 -0.00005 -0.00005 0.00010 0.00006 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00007 -0.00011 -0.00003 -0.00002 0.00005 -0.00004 0.00007 -0.00003 -0.00003 0.00009 -0.00007 0.00000 -0.00004 0.00004 0.00000 0.00004 -0.00005 -0.00005 0.00003 0.00003 -0.00005 0.00000 0.00006 -0.00003 -0.00002 0.00005 0.00142 0.00147 0.00157 0.00162 -0.00004 -0.00039 -0.00017 -0.00051 0.00027 0.00017 0.00039 0.00029 -0.00026 -0.00016 -0.00008 0.00002 0.00053 0.00061 0.00054 0.00062 -0.00009 0.00031 -0.00057 0.00048 -0.00051 0.00009 0.00039 -0.00065 0.00012 0.00012 0.00007 0.00007 0.00000 -0.00021 0.00005 -0.00016 0.00036 0.00027 0.00028 0.00019 -0.00093 -0.00090 -0.00094 -0.00084 -0.00081 -0.00085 -0.00006 -0.00005 -0.00014 -0.00013 -0.00028 -0.00028 -0.00020 -0.00020 0.00037 0.00039 0.00042 0.00035 0.00037 0.00039 0.00038 0.00040 0.00042 -0.00006 -0.00007 0.00016 0.00015 0.00050 0.00042 0.00017 0.00009 0.00021 -0.00041 0.00032 -0.00031 3.56016 3.40899 2.44197 2.43736 2.71181 2.66149 2.67980 2.65380 2.52779 2.82202 2.56715 2.57648 2.54016 2.59221 2.65940 2.67854 2.69921 2.88423 2.68558 2.66658 2.06395 2.89579 2.08862 2.08856 2.65671 2.06502 2.71817 2.06588 2.66797 2.05359 2.08001 2.08030 2.06417 2.23583 2.20855 1.83880 1.82013 2.15132 2.05859 2.07327 1.97648 2.06792 2.09619 2.11003 2.07697 2.17207 2.00417 2.10694 2.13714 1.99956 2.14646 2.09440 2.14718 2.04156 1.99371 1.91467 1.91358 1.90660 1.90829 1.81882 2.08836 2.08799 2.10670 2.25640 1.83906 2.18772 2.15591 2.08046 2.04681 1.93535 2.33937 2.00847 1.99141 2.13280 2.15878 1.89909 1.83287 1.83594 1.97775 1.97686 1.92964 2.06404 2.10371 2.11544 2.21033 2.04241 2.03044 -2.93480 0.20630 0.20349 -2.93859 -0.01151 3.13105 3.13284 -0.00779 -3.13323 0.02912 0.00566 -3.11518 -0.00446 3.14063 -0.00077 3.11971 3.06772 -0.08146 -0.07607 3.05794 3.13595 -0.00678 0.00343 -3.14028 3.13921 -0.00149 0.00053 -3.13897 -3.12570 0.02735 0.01637 -3.11376 3.12994 -0.02962 -0.01214 3.11149 -0.01303 3.13679 3.13178 -0.00159 -3.09156 -0.94436 1.04304 0.04664 2.19384 -2.10194 0.00601 -3.13757 -3.13250 0.00710 3.13961 -0.01276 -0.00961 3.12120 3.12511 -1.12628 1.09001 0.97353 3.00533 -1.06156 -1.00664 1.02516 -3.04173 0.00076 -3.13888 -3.12267 0.02088 0.00789 -3.13648 -3.13278 0.00603 -0.00415 3.13652 3.14105 -0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.004840 0.001062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.335445e-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 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 17 18 19 20 20 22 20 21 7 7 10 16 19 18 19 12 16 22 21 22 13 15 12 14 17 13 23 20 24 25 17 26 18 27 21 28 29 30 31 1.8841 1.804 1.2923 1.2898 1.435 1.4084 1.4181 1.4043 1.3376 1.4935 1.3585 1.3634 1.3442 1.3718 1.4073 1.4174 1.4284 1.5263 1.4211 1.4111 1.0922 1.5324 1.1052 1.1052 1.4059 1.0928 1.4384 1.0932 1.4119 1.0867 1.1007 1.1008 1.0923 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 16 18 3 3 4 16 21 5 5 13 12 12 14 7 7 11 10 10 12 11 11 11 20 20 24 10 10 17 5 5 8 11 11 15 6 6 16 5 5 6 1 1 1 14 14 29 2 2 9 8 8 9 5 5 5 6 7 7 7 8 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 19 19 19 4 12 12 22 22 13 15 15 14 17 17 11 13 13 12 23 23 20 24 25 24 25 25 17 26 26 8 18 18 15 27 27 16 21 21 6 28 28 14 29 30 29 30 30 9 18 18 9 31 31 128.1032 126.5429 105.3537 104.285 123.2623 117.9517 118.7859 113.2447 118.4827 120.1062 120.8931 119.0006 124.4532 114.8306 120.7159 122.4505 114.5666 122.9814 120.0028 123.0272 116.967 114.2281 109.7032 109.6416 109.2405 109.3375 104.2116 119.6518 119.629 120.7113 129.2841 105.3717 125.3441 123.5267 119.1977 117.2756 110.8887 134.0305 115.0805 114.0989 122.2031 123.6864 108.8097 105.0132 105.1945 113.3195 113.2646 110.5583 118.2637 120.5338 121.2025 126.6444 117.0231 116.3323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 16 16 19 19 10 10 19 19 10 10 16 16 19 19 18 18 3 3 4 4 22 22 16 16 22 22 21 21 5 5 15 15 5 5 13 13 14 14 17 17 12 12 12 17 17 17 12 12 14 14 7 7 11 11 11 11 11 24 24 24 25 25 25 10 10 26 26 5 5 8 8 6 6 16 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 10 10 10 10 16 16 16 16 19 19 19 19 18 18 19 19 12 12 12 12 16 16 22 22 21 21 22 22 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 14 14 17 17 17 17 13 13 13 13 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 13 15 13 15 8 18 8 18 6 28 6 28 16 21 5 28 11 13 11 13 5 18 9 31 2 18 8 31 12 23 12 23 17 26 17 26 7 13 7 13 20 24 25 20 24 25 15 27 15 27 10 23 10 23 1 29 30 1 29 30 1 29 30 11 27 11 27 6 21 6 21 2 9 2 -168.233 11.7359 11.5692 -168.4619 -0.6569 179.4181 179.5079 -0.4171 -179.5363 1.6585 0.3023 -178.5029 -0.2406 179.9543 -0.0398 178.7451 175.7371 -4.7023 -4.3893 175.1713 179.6822 -0.4065 0.2292 -179.9518 179.8928 -0.0906 0.0078 -179.8123 -179.0964 1.5598 0.9341 -178.4097 179.3323 -1.6847 -0.6984 178.2846 -0.7669 179.7095 179.422 -0.1017 -177.0803 -54.0562 59.8158 2.7204 125.7444 -120.3836 0.3478 -179.7668 -179.4711 0.4143 179.9026 -0.7147 -0.5394 178.8434 179.0339 -64.5536 62.4292 55.7593 172.1719 -60.8453 -57.6976 58.7149 -174.3023 0.0467 -179.8407 -178.925 1.1875 0.4236 -179.7311 -179.5052 0.3401 -0.2502 179.7329 179.9508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.0773999999998 AuxInfo=1/0/N:17,15,14,20,13,22,19,11,10,12,18,21,16,1,2,9,8,6,5,7,3,4/E:(21,22)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2,21.1,22.1/rA:31ClClO1O1NN2NN2N2C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;s3s4;;;s5;;s7s11;s10s12;s11;s10;s5s8;s11s15;s6s16;s5s6;s1s14;s2s9s18;s8s9;s13;s14;s14;s15;s17;s19;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.104698 0.000000 6.637117 9.417696 0.000000 4.659190 10.844007 2.159230 0.000000 8.281888 4.980267 4.923526 5.988222 0.000000 10.526534 3.284552 6.247701 7.780432 2.307559 0.000000 5.438734 9.685273 1.220312 1.219179 4.892128 6.588298 0.000000 8.939457 4.540684 7.078495 7.720672 2.521363 3.644008 6.798370 0.000000 11.381562 2.630937 8.921171 9.892220 4.121119 3.760402 8.865635 2.444522 0.000000 6.865336 6.389070 4.053871 4.739907 1.432222 3.680468 3.744623 3.169828 5.252316 0.000000 4.094592 9.202724 3.605611 2.829221 4.268095 6.472225 2.539541 5.438300 7.798848 2.835938 0.000000 5.219906 8.673401 2.309888 2.326179 3.732244 5.711988 1.483686 5.444953 7.620658 2.422870 1.410999 0.000000 6.512001 7.316132 2.658702 3.553320 2.444890 4.315994 2.449351 4.475734 6.454089 1.396250 2.460417 1.407609 0.000000 2.689688 10.693101 4.199511 2.613472 5.764866 7.957598 2.985120 6.811671 9.213340 4.332735 1.496807 2.532987 3.833070 0.000000 6.060522 7.057565 4.911179 5.013288 2.470496 4.744498 4.276789 3.104165 5.466327 1.413419 2.448962 2.795196 2.431892 3.821843 0.000000 9.088113 4.023574 6.255079 7.218673 1.404799 2.336910 6.170519 1.369960 2.742289 2.544042 5.247542 4.933253 3.735708 6.719681 3.060132 0.000000 4.673103 8.439659 4.718080 4.231487 3.734036 6.023839 3.799507 4.379869 6.792914 2.421396 1.411624 2.409874 2.795429 2.539249 1.387664 4.430508 0.000000 10.435314 2.711041 6.934358 8.202862 2.274822 1.403824 7.071296 2.486991 2.396544 3.678143 6.496333 5.986644 4.656201 7.989278 4.420946 1.450128 5.789500 0.000000 9.324007 4.561357 4.988756 6.474909 1.443014 1.332663 5.285711 3.623808 4.525661 2.570033 5.254510 4.425133 3.037268 6.720551 3.794710 2.271596 4.957563 2.188883 0.000000 1.790538 11.340611 5.709491 4.088593 6.573342 8.841582 4.500445 7.167471 9.605820 5.180014 2.555708 3.870232 5.014375 1.521803 4.287375 7.326047 2.902098 8.686293 7.683118 0.000000 11.499987 1.699489 8.303811 9.519002 3.591268 2.590355 8.410877 2.841781 1.349252 4.926409 7.678876 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74382 1.22405 0.97401 1.01135 1.08341 0.92284 1.78229 1.80304 1.80315 0.22889 0.22735 0.22744 0.66443 0.92647 0.92699 0.52067 0.96825 0.96274 0.74384 1.22400 0.97487 1.00901 1.10197 0.89460 1.78812 1.79917 1.80114 0.22772 0.22674 0.22719 0.74613 0.88750 0.90557 0.59808 0.82153 0.91454 1.13259 0.85893 0.98180 0.90722 1.29202 0.99962 1.06026 0.37727 0.21089 0.35621 1.13259 0.85891 0.98204 0.91406 0.93952 1.36988 1.04451 0.16265 0.40683 0.35531 1.15921 0.83098 0.82712 0.74494 0.97900 0.99413 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1.17427 0.81398 0.75887 0.35280 0.91877 0.85192 0.84643 -0.12853 0.10562 0.20358 1.17446 0.81413 0.78422 0.45368 0.88390 0.85097 0.81462 0.11211 0.11873 0.19681 1.17431 0.81411 0.72015 0.82397 0.74220 0.92874 0.97103 0.07429 0.15027 0.27210 1.17433 0.81403 0.75876 0.62345 0.87678 0.89308 0.81722 0.07858 0.06697 0.21613 1.17448 0.81420 0.78439 0.48387 0.82968 0.94634 0.77260 0.19630 0.15108 0.19578 0.50267 0.20228 0.49678 0.23909 0.49602 0.23338 0.50475 0.19893 0.51635 0.22477 0.51015 0.20834 0.50937 0.23118 0.50906 0.23068 0.50773 0.23775 -0.4802 -2.7766 1.1203 3.0324 -187.2596 -145.4241 -138.5885 4.9406 -2.8123 0.3360 -30.1688 11.6666 18.5022 4.9406 -2.8123 0.3360 69.9220 -1.8403 -13.7435 34.6435 15.8849 6.4288 -0.3356 17.0406 2.6126 -12.3126 -15092.4093 -2268.6328 -256.3925 -494.6645 64.8390 -421.4497 38.3602 48.8791 -2.0613 -2873.9904 -2220.4610 -403.2209 7.9496 -28.5654 -157.7301 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 0 329.0773999999998 AuxInfo=1/0/N:17,15,14,20,13,22,19,11,10,12,18,21,16,1,2,9,8,6,5,7,3,4/E:(21,22)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2,21.1,22.1/rA:31ClClO1O1NN2NN2N2C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;s3s4;;;s5;;s7s11;s10s12;s11;s10;s5s8;s11s15;s6s16;s5s6;s1s14;s2s9s18;s8s9;s13;s14;s14;s15;s17;s19;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.296965 0.000000 6.956561 9.513814 0.000000 4.905925 11.029730 2.272009 0.000000 8.425513 5.057274 4.946435 6.075686 0.000000 10.689241 3.348904 6.193985 7.829894 2.312889 0.000000 5.682975 9.793017 1.292276 1.289826 4.903964 6.561312 0.000000 8.982853 4.631178 7.201447 7.878889 2.500369 3.644465 6.882608 0.000000 11.424839 2.712502 9.030630 10.050524 4.107006 3.765049 8.947419 2.443963 0.000000 7.011955 6.471704 4.097346 4.827500 1.435038 3.685254 3.758317 3.155040 5.243628 0.000000 4.211102 9.343867 3.702955 2.883351 4.327418 6.530966 2.561237 5.480318 7.845457 2.892439 0.000000 5.399360 8.787316 2.389498 2.397770 3.753992 5.716815 1.493472 5.497799 7.674145 2.440818 1.428365 0.000000 6.679845 7.428139 2.691431 3.621151 2.462881 4.311456 2.444165 4.536156 6.513962 1.407287 2.495152 1.411086 0.000000 2.785596 10.859079 4.380432 2.723318 5.853077 8.050341 3.093229 6.865780 9.273236 4.418143 1.526274 2.614656 3.915090 0.000000 6.161475 7.136442 4.969939 5.093293 2.481382 4.779408 4.289858 3.013686 5.406462 1.417449 2.490606 2.800225 2.433888 3.877455 0.000000 9.201823 4.097831 6.340268 7.358304 1.408373 2.341227 6.235356 1.358492 2.722245 2.556789 5.317682 4.989470 3.796358 6.810474 3.043089 0.000000 4.757219 8.539830 4.787809 4.291560 3.760230 6.067501 3.806780 4.339642 6.766739 2.440779 1.421129 2.400975 2.795311 2.562211 1.405879 4.444977 0.000000 10.549434 2.799209 6.956247 8.298646 2.264159 1.404289 7.091032 2.484987 2.401358 3.672532 6.548229 6.010711 4.680147 8.066713 4.412746 1.438373 5.801953 0.000000 9.481297 4.626245 4.912492 6.497705 1.418119 1.337647 5.230692 3.583608 4.501421 2.548301 5.291327 4.402360 2.995767 6.796128 3.812669 2.247715 4.981731 2.165253 0.000000 1.884052 11.423012 5.887923 4.225145 6.601875 8.888458 4.608632 7.104521 9.546458 5.211109 2.568509 3.925292 5.056829 1.532370 4.286794 7.328139 2.887017 8.688148 7.721864 0.000000 11.574866 1.803973 8.356355 9.635345 3.572285 2.592565 8.451428 2.827873 1.344188 4.911670 7.720562 7.311190 6.022758 9.215440 5.420115 2.404972 6.824253 1.411851 3.566107 9.694408 0.000000 10.203405 3.993406 8.486065 9.235153 3.641874 4.111018 8.223450 1.363366 1.371761 4.487400 6.829448 6.854712 5.849554 8.189104 4.356171 2.272924 5.646639 2.729804 4.450572 8.337994 2.333938 0.000000 7.539667 7.317399 2.244747 3.841165 2.741969 4.037229 2.556457 5.107587 6.803092 2.202008 3.452380 2.140524 1.092198 4.754895 3.446730 4.136432 3.885611 4.715091 2.725975 6.015785 6.112694 6.336259 0.000000 2.906122 11.349803 4.225512 2.431781 6.318310 8.414724 3.000725 7.543337 9.908926 4.910087 2.165305 2.891177 4.235072 1.105243 4.531222 7.373951 3.309112 8.557717 7.124618 2.164705 9.763134 8.881310 4.946293 0.000000 2.925666 11.324801 4.325789 2.442997 6.329063 8.470975 3.063945 7.416181 9.797354 4.915838 2.164503 2.925674 4.260035 1.105225 4.511250 7.321082 3.278154 8.541982 7.205391 2.165942 9.708603 8.735332 4.977361 1.744383 0.000000 6.753201 6.706904 6.031562 6.169281 2.709355 4.828426 5.382136 2.255150 4.682439 2.175972 3.473944 3.892847 3.424027 4.739325 1.092772 2.726362 2.177123 4.155148 4.116847 4.873759 4.926704 3.507038 4.359067 5.435447 5.398339 0.000000 4.315518 9.138425 5.787205 5.003915 4.619258 6.918292 4.719449 4.695462 7.127918 3.414341 2.174978 3.404345 3.887957 2.757353 2.140166 5.077351 1.093225 6.489954 5.919535 2.458443 7.371549 5.895378 4.978646 3.569523 3.515794 2.465254 0.000000 9.416522 5.485421 4.140182 5.959220 2.198755 2.140728 4.670355 4.587508 5.581140 2.861394 5.231792 4.123312 2.776737 6.665597 4.249443 3.287003 5.212100 3.218683 1.086702 7.756229 4.597058 5.522541 2.155014 6.865904 7.016592 4.773114 6.234835 0.000000 2.415692 11.255046 6.375297 4.828666 6.596234 8.905020 5.115413 6.809696 9.237667 5.263820 2.912216 4.290007 5.283981 2.212477 4.214038 7.177696 2.896996 8.577186 7.807370 1.100695 9.493035 7.979666 6.282514 3.104850 2.542111 4.656925 2.271112 7.954403 0.000000 2.418415 11.248797 6.298342 4.825815 6.556291 8.820843 5.070808 6.918978 9.326130 5.230550 2.895401 4.250846 5.242330 2.211925 4.204344 7.201450 2.903040 8.562007 7.703173 1.100850 9.517965 8.110542 6.238612 2.553208 3.106927 4.666863 2.321627 7.793200 1.809531 0.000000 10.306782 4.810281 9.281135 9.832730 4.568564 5.202673 8.904226 2.098848 2.098612 5.221483 7.269307 7.482231 6.609414 8.524907 4.825402 3.267096 5.982620 3.821583 5.491707 8.484073 3.302147 1.092311 7.199439 9.273055 9.082921 3.842238 6.037812 6.550057 8.033319 8.220768 0.000000 0.5425999 0.0889667 0.0767044 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= 231 231 232 232 232 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 12561 NPrTT= 64033 LenC2= 10054 LenP2D= 31901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.48D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 231 232 232 232 232 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1843.26726432970 -1843.19483856205 0.072425767653 -1843.60258964809 -0.407751086043 -1843.57342808954 0.029161558547 -1843.62254915559 -0.049121066042 -1843.65207789196 -0.029528736368 -1843.65653741003 -0.004459518080 -1843.65720134684 -0.000663936803 -1843.65726599361 -0.000064646774 -1843.65727454553 -0.000008551919 -1843.65732922430 -0.000054678771 -1843.65732913028 0.000000094018 -1843.65732943318 -0.000000302892 -1843.65732960619 -0.000000173015 -1843.65732973699 -0.000000130799 -1843.65732974448 -0.000000007489 -1843.65732974498 -0.000000000502 -1843.65732974508 -0.000000000105 -1843.65732974509 -0.000000000003 -1843.65732975 19 1.837860904197e+03 -8.096063208473e+03 2.535872105986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916073. IVT= 215208 IEndB= 215208 NGot= 939524096 MDV= 414898584 LenX= 414898584 LenY= 414833627 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88933421e-01 -1.09239862e+00 4.40753556e-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 17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.034150938 -0.005904771 -0.001297858 0.041457857 0.022910091 0.005410308 0.040915026 0.087635366 -0.003826109 -0.093687805 -0.014783182 -0.012508175 0.004660397 0.005768431 0.001343573 0.005666313 0.006457769 0.001870343 0.045770155 -0.053136087 0.012417669 -0.012491261 0.007460204 0.003033253 -0.004433546 -0.007982972 -0.002244630 0.008161658 -0.002368804 0.000987375 -0.006181052 0.000627989 -0.000950371 0.016267238 -0.005148253 0.002523168 -0.000327231 0.011056343 -0.001130270 -0.017825845 0.006803415 -0.003442379 0.015446579 -0.005068451 0.002573680 0.015555553 -0.003306182 -0.000542312 -0.006829409 -0.005206850 -0.000359949 -0.017644606 -0.000994133 0.000337479 -0.001472572 -0.020318832 -0.007645856 0.029728496 -0.004129090 0.002856353 -0.038889203 -0.020050123 -0.004593179 0.010452031 0.000565991 -0.000495621 -0.002345229 -0.003523022 -0.000148859 0.003730580 -0.007924301 -0.004756824 0.002501021 -0.005273450 0.008375621 -0.001048376 0.003586549 -0.001283864 -0.000719415 0.000366671 0.000316899 -0.000090201 0.001467005 0.001317090 -0.000823967 0.002004786 0.002124486 -0.000201059 0.000864322 -0.002709988 -0.001151187 0.007543570 0.002448947 0.093687805 0.018861112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1843.68130590961 -1843.68131731960 -0.000011409991 -1843.68131732618 -0.000000006577 -1843.68131743454 -0.000000108364 -1843.68131746056 -0.000000026022 -1843.68131746449 -0.000000003929 -1843.68131746515 -0.000000000658 -1843.68131746528 -0.000000000125 -1843.68131746526 0.000000000017 -1843.68131747 9 1.837074375376e+03 -8.052533561004e+03 2.514571506011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916073. IVT= 215208 IEndB= 215208 NGot= 939524096 MDV= 414898584 LenX= 414898584 LenY= 414833627 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74383 1.22403 0.97427 1.01155 1.08454 0.92690 1.78169 1.80249 1.80314 0.22939 0.22767 0.22773 0.65085 0.91617 0.92360 0.56004 0.97751 0.97966 0.74386 1.22397 0.97520 1.00937 1.10102 0.90502 1.78667 1.79885 1.80135 0.22841 0.22720 0.22760 0.72027 0.87806 0.90322 0.63388 0.84995 0.94268 1.13276 0.85882 0.99132 0.93062 1.27824 0.96167 1.04715 0.39541 0.23219 0.37250 1.13276 0.85881 0.99176 0.93575 0.88553 1.37069 1.03146 0.17808 0.43013 0.36978 1.15919 0.83099 0.82872 0.73176 0.98108 0.98887 1.12038 0.10670 0.10397 0.41369 1.15988 0.83016 0.89780 0.78001 0.99335 1.03003 0.86647 0.01499 0.15394 0.27270 1.15967 0.83046 0.89374 0.65559 0.96284 0.98011 0.96214 0.09624 0.13058 0.31166 1.15974 0.83029 0.88764 0.74441 1.09038 0.97759 0.86638 0.15704 0.03577 0.29158 1.15974 0.83035 0.88913 0.72496 1.10110 0.97536 0.85929 0.15912 -0.04857 0.28122 1.17433 0.81407 0.76146 0.32403 0.80362 0.95667 0.83050 -0.09284 -0.27716 0.19986 1.17442 0.81386 0.75837 0.42527 0.92335 0.89940 0.74363 -0.08297 -0.19854 0.17639 1.17437 0.81380 0.75706 0.45597 0.87969 0.83942 0.85179 -0.10409 -0.10534 0.22168 1.17428 0.81391 0.74588 0.62112 0.90955 0.96539 0.76948 0.16206 0.16239 0.22320 1.17423 0.81418 0.72534 0.62542 0.86452 0.87154 0.95357 0.10666 0.04053 0.23299 1.17436 0.81392 0.75409 0.59342 0.95353 0.93239 0.73422 0.09440 0.13058 0.21169 1.17428 0.81405 0.76823 0.27101 0.86155 0.89039 0.83900 0.06985 -0.02272 0.20043 1.17435 0.81394 0.74845 0.60200 0.91699 0.94351 0.76200 0.01220 0.13532 0.25656 1.17427 0.81397 0.76049 0.34279 0.91843 0.86066 0.84436 -0.15677 0.09350 0.21891 1.17442 0.81412 0.78312 0.44823 0.88871 0.86849 0.80586 0.10540 0.11679 0.19938 1.17442 0.81408 0.72461 0.82092 0.69947 0.91851 0.97467 0.10946 0.13976 0.25852 1.17443 0.81403 0.75045 0.68827 0.84625 0.88951 0.79526 0.07072 0.06092 0.21890 1.17446 0.81418 0.78549 0.47742 0.82974 0.96813 0.75942 0.19369 0.15263 0.19831 0.50468 0.20771 0.50282 0.22867 0.50262 0.22396 0.50324 0.17545 0.51663 0.22794 0.51073 0.21382 0.51108 0.22524 0.51067 0.22447 0.51290 0.22599 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 Cl Cl O O N N N N N C C C C C C C C C C C C C H H H H H H H H H -0.045070 0.043402 -0.200677 -0.184740 -0.265364 0.000665 0.016982 -0.040815 0.068292 0.505454 0.366804 0.215658 -0.547253 -0.408986 -0.392602 0.133936 -0.365343 0.129395 -0.204505 -0.634404 -0.308731 -0.353475 0.287614 0.268509 0.273427 0.321313 0.255427 0.275447 0.263675 0.264855 0.261110 0.00000 -9.81032395e-02 -1.28326931e+00 1.45622511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2494 -3.2617 0.3701 3.2921 -193.2624 -147.2905 -138.9148 3.9124 -0.8745 0.2210 -33.4398 12.5321 20.9078 3.9124 -0.8745 0.2210 59.2808 -5.8424 -19.0670 45.4903 12.1962 -5.8622 -0.5092 18.7641 -5.4440 -6.2105 -15598.2575 -2493.4260 -177.7042 -580.2133 106.4770 -453.7719 21.2981 79.2118 2.2913 -3012.9498 -2235.4503 -429.9484 13.3801 13.2750 -164.9191 0 -1843.6813175 5.838E-9 2.501E-5 -24.8616836,9.3172734,15.5444102,2.9087917,-0.6501992,0.1642712 C01 [X(C13H9Cl2N5O2)] -0.0981032 -1.2832693 0.1456225 @ 0.000025153 0.000000773 -0.000000948 0.000005079 0.000003230 0.000012202 -0.000033702 -0.000058371 -0.000002581 0.000060041 0.000015629 0.000010700 -0.000001460 0.000040242 -0.000028295 -0.000013950 0.000012772 0.000015802 0.000013537 -0.000029299 0.000018607 -0.000034489 0.000037689 -0.000024066 -0.000019481 0.000004413 -0.000017083 0.000001321 -0.000015237 -0.000007054 0.000003002 -0.000003493 -0.000002321 -0.000060777 0.000084513 -0.000016740 0.000010268 0.000002860 0.000002250 0.000000719 0.000004282 -0.000018646 0.000006458 0.000019946 0.000009513 0.000017930 -0.000056723 0.000042418 0.000000659 -0.000014673 0.000009424 0.000037487 0.000018469 -0.000027018 -0.000018942 -0.000026215 0.000028195 -0.000017771 -0.000014447 -0.000006336 -0.000031425 -0.000013830 -0.000044910 0.000063753 -0.000025417 0.000085472 -0.000004757 -0.000005963 -0.000003284 0.000002699 -0.000004762 0.000006482 -0.000001731 0.000007201 0.000009522 -0.000005227 -0.000002187 -0.000012015 0.000009358 0.000003684 -0.000000240 0.000004503 0.000005568 0.000004151 0.000000174 0.000004002 -0.000006532 -0.000012479 -0.000002545 0.000000624 -0.000005947 0.000007887 -0.000037291 329.0773999999998 AuxInfo=1/0/N:17,15,14,20,13,22,19,11,10,12,18,21,16,1,2,9,8,6,5,7,3,4/E:(21,22)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2,21.1,22.1/rA:31ClClO1O1NN2NN2N2C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;s3s4;;;s5;;s7s11;s10s12;s11;s10;s5s8;s11s15;s6s16;s5s6;s1s14;s2s9s18;s8s9;s13;s14;s14;s15;s17;s19;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264758 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H9Cl2N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.0773999999998 0 1 AuxInfo=1/0/N:17,15,14,20,13,22,19,11,10,12,18,21,16,1,2,9,8,6,5,7,3,4/E:(21,22)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2,21.1,22.1/rA:31ClClO1O1NN2NN2N2C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;s3s4;;;s5;;s7s11;s10s12;s11;s10;s5s8;s11s15;s6s16;s5s6;s1s14;s2s9s18;s8s9;s13;s14;s14;s15;s17;s19;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1190.inp" -scrdir="/scratch/" chk=000264758-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264758 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 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000180 0.000046 0.118669 0.031080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.169332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1857.2063921959 254 588 254 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 329.0773999999998 AuxInfo=1/0/N:17,15,14,20,13,22,19,11,10,12,18,21,16,1,2,9,8,6,5,7,3,4/E:(21,22)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2,21.1,22.1/rA:31ClClO1O1NN2NN2N2C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;s3s4;;;s5;;s7s11;s10s12;s11;s10;s5s8;s11s15;s6s16;s5s6;s1s14;s2s9s18;s8s9;s13;s14;s14;s15;s17;s19;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.296965 0.000000 6.956561 9.513814 0.000000 4.905925 11.029730 2.272009 0.000000 8.425513 5.057273 4.946436 6.075686 0.000000 10.689241 3.348904 6.193985 7.829894 2.312889 0.000000 5.682975 9.793017 1.292276 1.289825 4.903965 6.561312 0.000000 8.982853 4.631177 7.201447 7.878889 2.500369 3.644465 6.882608 0.000000 11.424839 2.712502 9.030630 10.050524 4.107006 3.765050 8.947420 2.443963 0.000000 7.011955 6.471703 4.097346 4.827500 1.435038 3.685254 3.758317 3.155040 5.243629 0.000000 4.211101 9.343867 3.702955 2.883351 4.327419 6.530967 2.561237 5.480318 7.845458 2.892440 0.000000 5.399359 8.787316 2.389498 2.397770 3.753993 5.716815 1.493472 5.497799 7.674146 2.440818 1.428365 0.000000 6.679845 7.428139 2.691431 3.621150 2.462882 4.311457 2.444165 4.536156 6.513963 1.407287 2.495152 1.411086 0.000000 2.785595 10.859080 4.380433 2.723318 5.853078 8.050341 3.093229 6.865781 9.273237 4.418144 1.526274 2.614656 3.915090 0.000000 6.161474 7.136442 4.969939 5.093292 2.481382 4.779408 4.289858 3.013687 5.406463 1.417449 2.490607 2.800224 2.433888 3.877455 0.000000 9.201822 4.097831 6.340267 7.358303 1.408372 2.341227 6.235356 1.358493 2.722246 2.556788 5.317682 4.989470 3.796358 6.810474 3.043089 0.000000 4.757219 8.539830 4.787810 4.291560 3.760230 6.067501 3.806780 4.339642 6.766739 2.440780 1.421129 2.400975 2.795310 2.562211 1.405879 4.444977 0.000000 10.549434 2.799209 6.956247 8.298645 2.264158 1.404289 7.091032 2.484987 2.401359 3.672531 6.548230 6.010711 4.680147 8.066714 4.412746 1.438373 5.801953 0.000000 9.481297 4.626244 4.912492 6.497706 1.418119 1.337647 5.230692 3.583608 4.501421 2.548301 5.291327 4.402360 2.995767 6.796129 3.812669 2.247714 4.981731 2.165253 0.000000 1.884052 11.423011 5.887923 4.225145 6.601875 8.888458 4.608631 7.104521 9.546458 5.211109 2.568508 3.925291 5.056829 1.532370 4.286794 7.328138 2.887017 8.688148 7.721864 0.000000 11.574865 1.803973 8.356355 9.635345 3.572284 2.592565 8.451428 2.827872 1.344188 4.911670 7.720562 7.311189 6.022758 9.215440 5.420114 2.404972 6.824253 1.411851 3.566107 9.694408 0.000000 10.203405 3.993405 8.486065 9.235153 3.641874 4.111018 8.223450 1.363366 1.371761 4.487400 6.829449 6.854712 5.849555 8.189105 4.356171 2.272924 5.646639 2.729804 4.450572 8.337994 2.333937 0.000000 7.539667 7.317399 2.244747 3.841165 2.741969 4.037230 2.556457 5.107587 6.803093 2.202007 3.452380 2.140524 1.092198 4.754895 3.446729 4.136431 3.885611 4.715091 2.725975 6.015784 6.112694 6.336259 0.000000 2.906122 11.349803 4.225512 2.431780 6.318311 8.414724 3.000724 7.543337 9.908926 4.910088 2.165305 2.891177 4.235071 1.105244 4.531222 7.373950 3.309113 8.557717 7.124618 2.164705 9.763134 8.881311 4.946293 0.000000 2.925665 11.324801 4.325790 2.442997 6.329064 8.470975 3.063945 7.416181 9.797354 4.915838 2.164503 2.925674 4.260035 1.105225 4.511249 7.321082 3.278154 8.541982 7.205391 2.165941 9.708603 8.735332 4.977361 1.744383 0.000000 6.753202 6.706903 6.031563 6.169281 2.709354 4.828426 5.382136 2.255149 4.682438 2.175972 3.473945 3.892847 3.424026 4.739326 1.092772 2.726361 2.177124 4.155147 4.116847 4.873760 4.926703 3.507037 4.359067 5.435448 5.398339 0.000000 4.315518 9.138424 5.787206 5.003915 4.619258 6.918292 4.719449 4.695462 7.127918 3.414341 2.174978 3.404345 3.887957 2.757354 2.140165 5.077351 1.093225 6.489954 5.919535 2.458443 7.371549 5.895378 4.978646 3.569523 3.515795 2.465254 0.000000 9.416522 5.485420 4.140183 5.959220 2.198756 2.140728 4.670356 4.587508 5.581140 2.861394 5.231793 4.123313 2.776738 6.665598 4.249444 3.287003 5.212100 3.218683 1.086702 7.756229 4.597058 5.522541 2.155014 6.865905 7.016592 4.773114 6.234835 0.000000 2.415692 11.255045 6.375297 4.828665 6.596233 8.905020 5.115413 6.809696 9.237668 5.263820 2.912215 4.290007 5.283980 2.212477 4.214038 7.177695 2.896995 8.577186 7.807369 1.100695 9.493034 7.979665 6.282513 3.104850 2.542110 4.656925 2.271112 7.954403 0.000000 2.418414 11.248796 6.298342 4.825815 6.556291 8.820843 5.070808 6.918979 9.326131 5.230550 2.895401 4.250846 5.242330 2.211925 4.204344 7.201450 2.903040 8.562007 7.703173 1.100850 9.517965 8.110542 6.238611 2.553208 3.106927 4.666863 2.321627 7.793201 1.809531 0.000000 10.306782 4.810280 9.281135 9.832730 4.568563 5.202673 8.904226 2.098848 2.098612 5.221484 7.269308 7.482231 6.609415 8.524907 4.825402 3.267097 5.982620 3.821583 5.491707 8.484073 3.302146 1.092311 7.199439 9.273056 9.082921 3.842238 6.037812 6.550057 8.033319 8.220768 0.000000 C13H9Cl2N5O2 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 0 329.0773999999998 AuxInfo=1/0/N:17,15,14,20,13,22,19,11,10,12,18,21,16,1,2,9,8,6,5,7,3,4/E:(21,22)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2,21.1,22.1/rA:31ClClO1O1NN2NN2N2C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;s3s4;;;s5;;s7s11;s10s12;s11;s10;s5s8;s11s15;s6s16;s5s6;s1s14;s2s9s18;s8s9;s13;s14;s14;s15;s17;s19;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5425999 0.0889667 0.0767044 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= 12561 NPrTT= 64033 LenC2= 10054 LenP2D= 31901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.48D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 232 232 232 232 233 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1843.27704936207 -1843.13012417894 0.146925183124 -1843.62380924071 -0.493685061761 -1843.55583498802 0.067974252690 -1843.59441804927 -0.038583061252 -1843.67527772463 -0.080859675358 -1843.67999591542 -0.004718190798 -1843.68110005808 -0.001104142657 -1843.68123897042 -0.000138912337 -1843.68124773937 -0.000008768953 -1843.68132258007 -0.000074840699 -1843.68132214133 0.000000438744 -1843.68132269744 -0.000000556117 -1843.68132254446 0.000000152986 -1843.68132311227 -0.000000567811 -1843.68132315407 -0.000000041797 -1843.68132315459 -0.000000000527 -1843.68132315468 -0.000000000083 -1843.68132315462 0.000000000053 -1843.68132315 19 1.837074616488e+03 -8.052534376803e+03 2.514572044964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916485. IVT= 215620 IEndB= 215620 NGot= 939524096 MDV= 414898172 LenX= 414898172 LenY= 414833215 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= 32385 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532710424. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.51D-14 1.04D-09 XBig12= 8.39D+02 1.39D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.51D-14 1.04D-09 XBig12= 7.79D+02 9.42D+00. 93 vectors produced by pass 2 Test12= 1.51D-14 1.04D-09 XBig12= 1.78D+00 2.55D-01. 93 vectors produced by pass 3 Test12= 1.51D-14 1.04D-09 XBig12= 3.34D-03 6.12D-03. 88 vectors produced by pass 4 Test12= 1.51D-14 1.04D-09 XBig12= 1.02D-06 9.30D-05. 24 vectors produced by pass 5 Test12= 1.51D-14 1.04D-09 XBig12= 8.32D-11 7.60D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.04D-09 XBig12= 2.77D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 487 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.949 -6.212 215.207 2.466 5.124 82.939 658.055 11.564 499.275 11.972 17.842 132.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2643.500S Tue Mar 6 00:32:26 2018 -100.72627 -100.70101 -18.82198 -18.82050 -14.23367 -14.12208 -14.05510 -14.04660 -14.04574 -10.03620 -10.02668 -10.01385 -10.01252 -10.00639 -10.00622 -9.98923 -9.98234 -9.97746 -9.96719 -9.95871 -9.95839 -9.94103 -9.20505 -9.17969 -7.03106 -7.01766 -7.01593 -7.00564 -6.99169 -6.99151 -1.13212 -1.00436 -0.97592 -0.94918 -0.89339 -0.86837 -0.84191 -0.79725 -0.79406 -0.76837 -0.75537 -0.73990 -0.69906 -0.67053 -0.64698 -0.64083 -0.63405 -0.59495 -0.57383 -0.56384 -0.54576 -0.52063 -0.50821 -0.49197 -0.48429 -0.48003 -0.47524 -0.46758 -0.45504 -0.45491 -0.45062 -0.43920 -0.43108 -0.41176 -0.40950 -0.39628 -0.38630 -0.38339 -0.36478 -0.36263 -0.35512 -0.35350 -0.31553 -0.30099 -0.29369 -0.29047 -0.28762 -0.28506 -0.27751 -0.26908 -0.26726 -0.26553 -0.26350 -0.25722 -0.25312 -0.24278 -0.15963 -0.12031 -0.10472 -0.08309 -0.06938 -0.04447 -0.03969 -0.03289 0.02506 0.04743 0.05493 0.05639 0.06643 0.07534 0.08167 0.08451 0.10167 0.11319 0.12583 0.12741 0.13190 0.13834 0.14191 0.15163 0.15966 0.16160 0.17181 0.18104 0.18399 0.18709 0.19555 0.20925 0.21184 0.21501 0.22775 0.23200 0.23818 0.24172 0.25015 0.25255 0.25971 0.26712 0.27243 0.27807 0.28694 0.29042 0.29556 0.29669 0.31424 0.31521 0.32636 0.33205 0.33617 0.34130 0.34833 0.35568 0.36411 0.37100 0.37486 0.38174 0.38828 0.39147 0.40111 0.40856 0.42081 0.43886 0.44245 0.44972 0.46084 0.46818 0.47046 0.47609 0.50206 0.52243 0.52715 0.54355 0.55133 0.55681 0.56054 0.56723 0.58486 0.59073 0.59631 0.60761 0.61223 0.61800 0.63915 0.64453 0.65568 0.66015 0.67246 0.67459 0.69341 0.70025 0.70499 0.70738 0.71095 0.72887 0.74523 0.75329 0.77944 0.79075 0.80696 0.82963 0.85441 0.86552 0.87926 0.88402 0.90742 0.91244 0.92408 0.94196 0.94576 0.98402 1.00489 1.02761 1.04004 1.05483 1.07425 1.09488 1.10042 1.11180 1.11929 1.12583 1.16465 1.18440 1.19641 1.30011 1.31906 1.35079 1.37351 1.38577 1.39239 1.41876 1.45050 1.49387 1.56316 1.75462 5.85643 5.88056 5.89055 5.89093 5.89942 5.91553 8.71481 8.82175 22.24670 22.32551 22.42442 22.45552 22.50880 22.52018 22.52540 22.55318 22.60752 22.65479 22.65531 22.69119 22.74574 31.32176 31.43939 31.47048 31.48505 31.51400 41.43470 41.53988 217.59785 217.72676 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 Cl Cl O O N N N N N C C C C C C C C C C C C C H H H H H H H H H -0.045078 0.043383 -0.200690 -0.184751 -0.265353 0.000675 0.016966 -0.040863 0.068266 0.505667 0.366559 0.215714 -0.547171 -0.408906 -0.392739 0.134023 -0.365341 0.129402 -0.204473 -0.634381 -0.308708 -0.353528 0.287592 0.268506 0.273432 0.321308 0.255413 0.275424 0.263677 0.264860 0.261116 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O N N N N N C C C C C C C C C C C C C -0.045078 0.043383 -0.200690 -0.184751 -0.265353 0.000675 0.016966 -0.040863 0.068266 0.505667 0.366559 0.215714 -0.259579 0.133032 -0.071431 0.134023 -0.109929 0.129402 0.070951 -0.105845 -0.308708 -0.092411 0.00000 -2.06967498e-01 -1.27058306e+00 1.42622592e-01 3.56949042e+02 -6.21247227e+00 2.15207195e+02 2.46618251e+00 5.12378814e+00 8.29386658e+01 -4.0313 -2.5972 -0.0028 -0.0024 -0.0021 7.1122 8.8877 14.5324 28.1511 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4914 14.3230 28.1388 56.3647 64.5376 108.8624 117.8687 132.7759 148.1542 166.5338 180.6133 190.1353 226.5499 236.6747 279.9181 293.3136 343.8913 366.4804 375.1858 396.8871 409.3991 424.1156 530.3346 536.4651 554.5211 559.9595 589.2390 625.1060 640.1951 647.5419 665.4064 681.1136 691.0498 711.6279 716.6295 780.3261 780.9418 787.8202 800.8272 835.8855 842.1027 852.5036 891.2907 918.0377 924.8214 992.6921 1019.2822 1019.8054 1046.4857 1069.7475 1111.1831 1127.9371 1150.2838 1167.6471 1173.6435 1192.1560 1213.1883 1241.6132 1259.4966 1267.0488 1277.7483 1286.1195 1307.7202 1312.2719 1335.8182 1365.1598 1374.9942 1387.4696 1398.9860 1429.2297 1432.4667 1445.0098 1461.3639 1498.6570 1512.3243 1552.5313 1570.3591 1631.3328 3013.6037 3047.9561 3057.3569 3130.4484 3160.6414 3175.9192 3184.0262 3187.7395 3250.2715 7.2520 11.0202 12.3213 10.6278 8.7748 10.4088 4.2376 2.9738 3.9395 16.6805 9.7126 7.7381 9.0782 5.2187 6.0767 6.9346 7.9297 4.7341 8.5983 9.6053 8.2272 3.4618 4.0853 7.7688 6.0442 6.4137 7.7355 7.2234 4.5854 7.4838 8.2413 2.7871 8.5156 5.2680 7.3628 4.8972 1.4261 5.8773 10.7603 1.6531 7.0022 1.3659 8.6571 1.4434 1.5064 1.3837 3.4499 1.9301 4.3021 3.0035 6.1708 4.5973 1.1108 4.6446 1.8522 4.9187 2.6981 3.3651 1.3605 1.8544 1.1370 2.0137 3.1951 3.3682 1.7781 4.1128 4.1309 4.4448 1.7678 1.5825 1.9695 4.3966 1.1027 7.4894 3.2379 10.0122 8.4546 6.6005 1.0623 1.0564 1.0985 1.1111 1.0895 1.0965 1.0916 1.0931 1.0982 0.0003 0.0013 0.0057 0.0199 0.0215 0.0727 0.0347 0.0309 0.0509 0.2726 0.1867 0.1648 0.2745 0.1722 0.2805 0.3515 0.5525 0.3746 0.7131 0.8914 0.8125 0.3669 0.6770 1.3173 1.0950 1.1849 1.5824 1.6630 1.1073 1.8489 2.1499 0.7618 2.3960 1.5718 2.2278 1.7569 0.5124 2.1492 4.0659 0.6805 2.9256 0.5849 4.0519 0.7167 0.7591 0.8034 2.1118 1.1827 2.7759 2.0251 4.4891 3.4460 0.8659 3.7310 1.5032 4.1188 2.3397 3.0564 1.2715 1.7541 1.0937 1.9625 3.2193 3.4174 1.8694 4.5160 4.6015 5.0413 2.0385 1.9046 2.3811 5.4089 1.3875 9.9106 4.3632 14.2188 12.2841 10.3494 5.6841 5.7820 6.0499 6.4152 6.4123 6.5162 6.5201 6.5444 6.8353 1.1109 1.0157 1.3745 1.2991 1.0312 1.0187 0.7890 0.3061 1.7806 0.7182 0.7444 0.1197 2.3914 1.5124 0.5026 7.8335 2.9392 1.7283 13.2107 0.2385 0.2769 0.5411 2.9311 5.5400 15.5457 17.9992 5.5856 8.5922 7.3928 2.0344 1.2224 1.3409 8.8587 4.5810 66.1924 11.4500 4.0670 6.3793 44.6044 16.5073 1.4909 29.0512 124.0694 12.4568 29.6713 2.6064 20.3160 10.0846 5.8308 19.0571 20.2960 27.9610 1.5862 98.6291 28.6957 232.9893 50.6115 96.4734 13.4047 25.6750 0.8022 39.9615 13.9168 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