Gaussian 09 GINC-KIMIK2026 CBGUSER 000215896 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 279.61769999999984 0 1 AuxInfo=1/0/N:14,15,18,19,16,17,13,20,12,8,9,10,11,1,7,5,6,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s4;s4s7;s5;s6;s12;s12;s16;s17;s1s18s19;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18913.inp" -scrdir="/scratch/" chk=000215896.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 000215896 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 16 16 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 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 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 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 4 4 5 5 5 6 6 6 7 7 8 8 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 10 11 8 12 13 9 11 14 10 11 15 9 13 9 10 16 17 21 22 23 24 25 26 27 18 28 19 29 20 30 20 31 1.7211 1.2127 1.216 1.4085 1.4427 1.3945 1.3913 1.4307 1.483 1.4415 1.4269 1.49 1.3931 1.3678 1.4222 1.4472 1.4046 1.4046 1.0841 1.1071 1.1047 1.1047 1.1065 1.1038 1.1038 1.396 1.0916 1.396 1.0916 1.3986 1.0916 1.3986 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 9 9 11 10 10 11 9 4 4 9 5 5 7 2 2 6 3 3 5 4 4 16 4 4 7 5 5 5 22 22 23 6 6 6 25 25 26 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 13 11 14 14 11 15 15 13 9 10 10 7 8 8 6 8 8 5 6 6 16 17 17 7 21 21 22 23 24 23 24 24 25 26 27 26 27 27 18 28 28 19 29 29 20 30 30 20 31 31 18 19 19 125.7683 106.9136 127.3182 119.7713 120.3149 119.9138 126.6122 118.1539 115.2339 105.1919 105.4452 130.7408 123.814 128.4526 120.9502 110.5973 119.9136 128.448 111.6383 120.542 122.2441 117.214 119.1681 119.1658 121.6659 111.8521 123.841 124.307 110.0882 110.2361 110.2376 108.9518 108.9512 108.3342 109.9616 110.3688 110.3693 108.9067 108.9087 108.2813 119.0723 120.5593 120.3643 119.0724 120.5595 120.364 119.0082 120.4425 120.5471 119.0082 120.4427 120.547 118.9166 118.9164 122.1669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 13 13 8 8 13 13 8 8 12 12 11 11 14 14 9 9 14 14 9 9 9 11 11 11 11 11 15 15 10 10 15 15 10 10 10 11 11 11 13 13 9 9 4 4 10 10 4 4 9 9 4 4 17 17 4 4 16 16 12 12 28 28 12 12 29 29 16 16 30 30 17 17 31 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 9 9 13 13 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 10 9 10 16 17 16 17 7 21 7 21 7 8 7 8 3 6 3 6 22 23 24 22 23 24 2 8 2 8 3 5 3 5 25 26 27 25 26 27 5 8 4 21 5 7 5 7 2 6 2 6 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 1 19 1 19 1 18 1 18 179.9889 -0.0167 0.0006 179.9949 -89.8315 90.0035 90.1545 -90.0105 -0.0021 -179.9994 -179.9902 0.0125 -179.9973 0.0065 -0.0109 179.9929 179.9978 -0.0092 0.0113 -179.9956 179.9688 59.7452 -59.8073 -0.0448 -120.2684 120.1791 179.9831 0.0056 -0.0199 -179.9974 179.9958 0.0029 -0.0013 -179.9942 0.0705 -120.1007 120.2445 -179.9322 59.8966 -59.7582 -179.9987 -0.0023 0.0027 179.9999 179.9978 0.0011 0.003 -179.9938 0.0229 179.998 -179.9836 -0.0086 -179.3112 1.424 0.8581 -178.4066 179.3106 -1.4233 -0.8587 178.4074 -0.2733 -179.7396 178.9929 -0.4733 0.2744 179.7404 -178.9932 0.4729 179.7768 -0.2991 -0.7575 179.1666 -179.7774 0.2985 0.7572 -179.1669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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= 10731 NPrTT= 55067 LenC2= 9258 LenP2D= 30137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.22D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00501 0.00594 0.00990 0.01127 0.01157 0.01243 0.01310 0.01335 0.01466 0.01490 0.01614 0.01700 0.01730 0.01764 0.01854 0.01904 0.02048 0.02079 0.02090 0.02110 0.02110 0.02118 0.02125 0.02127 0.07334 0.07386 0.07552 0.07596 0.14483 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16060 0.16118 0.18238 0.22000 0.23334 0.24278 0.24465 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25079 0.25892 0.27723 0.29141 0.32931 0.33007 0.33164 0.33167 0.33270 0.33279 0.33824 0.34509 0.34627 0.34630 0.34631 0.34719 0.35526 0.36147 0.37524 0.39047 0.39268 0.40363 0.41173 0.41632 0.41831 0.41843 0.45067 0.45146 0.45420 0.45951 0.46249 0.46337 0.48449 0.50359 0.87122 0.97938 RFO step: Lambda=-6.40330464D-06. 1 2 3 0.00160771 0.00000123 0.00000000 0.00000077 0.00000019 0.00000019 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 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.43629 2.39530 2.38820 2.66419 2.73594 2.62758 2.61658 2.67654 2.78925 2.73112 2.69244 2.79992 2.62850 2.56166 2.65477 2.72708 2.66809 2.66809 2.05407 2.07785 2.08381 2.08382 2.07794 2.08288 2.08285 2.66622 2.06790 2.66625 2.06791 2.66325 2.06638 2.66323 2.06638 2.22619 1.85469 2.20230 2.08797 2.10528 2.08994 2.22407 2.05007 2.00905 1.81260 1.83203 2.29557 2.15558 2.19819 2.13138 1.95362 2.12969 2.21959 1.93390 2.13295 2.11677 2.03347 2.08749 2.08743 2.10817 1.97184 2.13129 2.18006 1.87638 1.92128 1.92132 1.92482 1.92476 1.89546 1.87346 1.92060 1.92053 1.93037 1.93051 1.88867 2.09085 2.09448 2.09780 2.09086 2.09446 2.09781 2.07409 2.10634 2.10274 2.07408 2.10635 2.10275 2.07742 2.07744 2.12832 -3.14151 -0.00013 0.00012 3.14150 -1.57570 1.58079 1.56585 -1.56085 -0.00005 3.14146 3.14158 -0.00010 3.14148 -0.00009 -0.00007 3.14155 3.14157 0.00009 -0.00006 -3.14154 3.14109 1.04396 -1.04501 -0.00046 -2.09759 2.09662 -3.14143 -0.00003 0.00011 3.14150 -3.14152 -0.00003 0.00013 -3.14157 0.00084 -2.10086 2.10266 -3.14080 1.04069 -1.03898 -3.14144 0.00013 -0.00005 -3.14155 3.14141 -0.00016 0.00001 -3.14156 0.00008 -3.14130 3.14143 0.00005 -3.12429 0.02923 0.00222 -3.12744 3.12426 -0.02928 -0.00225 3.12739 -0.00074 -3.13725 3.12890 -0.00761 0.00080 3.13725 -3.12882 0.00763 -3.13985 -0.00071 -0.00333 3.13581 3.13982 0.00068 0.00336 -3.13579 0.00023 -0.00066 -0.00046 -0.00013 -0.00006 0.00021 0.00034 -0.00002 0.00013 -0.00088 0.00031 0.00002 0.00022 0.00012 0.00000 0.00032 -0.00006 -0.00006 0.00004 -0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00021 -0.00002 0.00021 -0.00002 -0.00018 -0.00012 -0.00018 -0.00012 -0.00007 0.00025 -0.00017 0.00012 -0.00018 0.00005 -0.00014 0.00001 0.00013 0.00035 0.00011 0.00000 -0.00011 0.00053 -0.00026 -0.00027 -0.00004 -0.00033 0.00037 -0.00019 0.00017 0.00002 -0.00006 -0.00006 0.00012 -0.00044 0.00021 0.00023 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00003 0.00009 -0.00005 -0.00003 0.00009 -0.00017 0.00008 0.00008 -0.00017 0.00008 0.00008 -0.00016 -0.00016 0.00032 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00064 0.00025 0.00023 -0.00007 -0.00006 0.00012 0.00004 -0.00025 0.00007 -0.00024 -0.00012 0.00004 0.00007 -0.00006 0.00005 -0.00011 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00018 -0.00006 -0.00018 -0.00006 0.00015 -0.00010 -0.00005 -0.00009 0.00003 0.00005 -0.00022 0.00022 0.00000 -0.00017 0.00000 0.00013 -0.00013 -0.00008 -0.00002 0.00010 0.00003 -0.00025 0.00022 0.00000 -0.00024 0.00023 -0.00002 -0.00002 0.00004 0.00017 -0.00020 0.00003 -0.00002 -0.00010 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0.00012 -0.00013 0.00010 0.00009 0.00005 -0.00004 -0.00003 0.00053 -0.00006 0.00054 -0.00006 -0.00040 -0.00036 -0.00040 -0.00036 -0.00023 0.00098 -0.00075 0.00063 -0.00079 0.00016 -0.00073 0.00017 0.00056 0.00157 0.00034 0.00010 -0.00044 0.00201 -0.00090 -0.00112 0.00005 -0.00142 0.00138 -0.00071 0.00066 0.00006 -0.00024 -0.00028 0.00053 -0.00177 0.00076 0.00101 0.00000 -0.00004 -0.00005 -0.00015 -0.00014 0.00036 -0.00037 0.00003 0.00004 0.00003 0.00003 0.00025 -0.00017 -0.00033 0.00048 -0.00016 -0.00033 0.00049 -0.00079 0.00040 0.00039 -0.00079 0.00040 0.00039 -0.00069 -0.00069 0.00137 -0.00009 -0.00002 -0.00023 -0.00016 0.00118 0.00010 0.00134 0.00026 0.00007 0.00008 -0.00006 -0.00005 0.00003 0.00015 -0.00003 0.00010 0.00018 -0.00024 0.00024 -0.00019 0.00008 0.00028 -0.00011 0.00002 0.00022 -0.00017 -0.00056 0.00020 -0.00054 0.00022 -0.00036 0.00006 -0.00038 0.00005 -0.00011 0.00006 -0.00028 -0.00010 0.00007 -0.00027 -0.00016 -0.00027 0.00012 0.00011 0.00021 0.00032 0.00015 0.00025 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-0.00002 -0.00022 -0.00015 0.00120 0.00014 0.00137 0.00030 0.00007 0.00008 -0.00007 -0.00005 0.00003 0.00015 -0.00002 0.00010 0.00018 -0.00024 0.00023 -0.00019 0.00009 0.00022 -0.00005 0.00003 0.00017 -0.00011 -0.00055 0.00020 -0.00054 0.00021 -0.00036 0.00006 -0.00037 0.00004 -0.00012 -0.00005 -0.00018 -0.00011 -0.00004 -0.00017 -0.00015 -0.00026 0.00012 0.00010 0.00020 0.00031 0.00014 0.00025 0.00042 -0.00037 0.00050 -0.00030 -0.00105 0.00008 0.00003 0.00115 0.00104 -0.00008 -0.00004 -0.00116 0.00030 0.00036 -0.00083 -0.00077 -0.00028 -0.00035 0.00085 0.00078 -0.00124 -0.00063 -0.00130 -0.00069 0.00123 0.00062 0.00131 0.00070 3.43810 2.39505 2.38811 2.66374 2.73574 2.62822 2.61739 2.67619 2.78968 2.72850 2.69304 2.79999 2.62906 2.56184 2.65476 2.72778 2.66797 2.66797 2.05417 2.07774 2.08390 2.08391 2.07797 2.08285 2.08283 2.66677 2.06783 2.66680 2.06784 2.66267 2.06596 2.66265 2.06596 2.22612 1.85557 2.20150 2.08852 2.10452 2.09015 2.22312 2.05045 2.00961 1.81400 1.83237 2.29581 2.15501 2.20012 2.13047 1.95260 2.12977 2.21791 1.93550 2.13224 2.11719 2.03376 2.08722 2.08713 2.10874 1.97024 2.13184 2.18110 1.87636 1.92114 1.92117 1.92477 1.92472 1.89583 1.87307 1.92048 1.92042 1.93057 1.93070 1.88890 2.09070 2.09414 2.09827 2.09071 2.09412 2.09828 2.07307 2.10686 2.10325 2.07305 2.10687 2.10326 2.07653 2.07655 2.13010 -3.14159 -0.00015 -0.00010 3.14135 -1.57450 1.58093 1.56722 -1.56055 0.00002 3.14154 3.14151 -0.00015 3.14151 0.00006 -0.00009 -3.14154 -3.14143 -0.00014 0.00017 3.14146 3.14117 1.04418 -1.04507 -0.00043 -2.09742 2.09652 3.14121 0.00017 -0.00042 -3.14147 3.14131 0.00002 -0.00024 -3.14153 0.00072 -2.10091 2.10248 -3.14091 1.04065 -1.03915 3.14159 -0.00014 0.00007 -3.14145 -3.14157 0.00015 0.00015 -3.14131 0.00050 3.14151 -3.14126 -0.00025 -3.12534 0.02931 0.00225 -3.12629 3.12530 -0.02936 -0.00229 3.12623 -0.00044 -3.13689 3.12807 -0.00838 0.00052 3.13690 -3.12797 0.00841 -3.14110 -0.00134 -0.00463 3.13512 3.14105 0.00130 0.00467 -3.13509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000877 0.000152 0.006973 0.001608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.980943e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 10 11 8 12 13 9 11 14 10 11 15 9 13 9 10 16 17 21 22 23 24 25 26 27 18 28 19 29 20 30 20 31 1.8184 1.2675 1.2638 1.4098 1.4478 1.3905 1.3846 1.4164 1.476 1.4452 1.4248 1.4817 1.3909 1.3556 1.4048 1.4431 1.4119 1.4119 1.087 1.0996 1.1027 1.1027 1.0996 1.1022 1.1022 1.4109 1.0943 1.4109 1.0943 1.4093 1.0935 1.4093 1.0935 -DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 8 8 12 9 9 11 10 10 11 9 4 4 9 5 5 7 2 2 6 3 3 5 4 4 16 4 4 7 5 5 5 22 22 23 6 6 6 25 25 26 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 13 11 14 14 11 15 15 13 9 10 10 7 8 8 6 8 8 5 6 6 16 17 17 7 21 21 22 23 24 23 24 24 25 26 27 26 27 27 18 28 28 19 29 29 20 30 30 20 31 31 18 19 19 127.5515 106.266 126.1825 119.6319 120.6235 119.7446 127.4299 117.4602 115.11 103.8543 104.9677 131.5267 123.5056 125.947 122.1189 111.9341 122.0222 127.1732 110.8045 122.2091 121.2817 116.5091 119.6042 119.6008 120.7895 112.9779 122.1137 124.9084 107.5085 110.0812 110.0836 110.2839 110.2806 108.602 107.3411 110.0423 110.0383 110.6022 110.6103 108.2129 119.7967 120.0047 120.1951 119.7973 120.0036 120.1956 118.8368 120.6846 120.4779 118.8358 120.685 120.4786 119.0277 119.0283 121.9439 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003 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 12 12 13 13 8 8 13 13 8 8 12 12 11 11 14 14 9 9 14 14 9 9 9 11 11 11 11 11 15 15 10 10 15 15 10 10 10 11 11 11 13 13 9 9 4 4 10 10 4 4 9 9 4 4 17 17 4 4 16 16 12 12 28 28 12 12 29 29 16 16 30 30 17 17 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 9 9 13 13 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 10 9 10 16 17 16 17 7 21 7 21 7 8 7 8 3 6 3 6 22 23 24 22 23 24 2 8 2 8 3 5 3 5 25 26 27 25 26 27 5 8 4 21 5 7 5 7 2 6 2 6 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 1 19 1 19 1 18 1 -179.9951 -0.0074 0.007 179.9947 -90.2809 90.5726 89.7166 -89.4299 -0.0029 179.9925 179.9992 -0.0055 179.9935 -0.005 -0.004 -180.0025 -180.001 0.0054 -0.0035 180.0029 179.971 59.8143 -59.8748 -0.0265 -120.1832 120.1277 180.0094 -0.002 0.0064 -180.005 180.0044 -0.002 0.0074 -179.999 0.048 -120.3702 120.4738 -179.9547 59.6271 -59.5289 180.0087 0.0073 -0.0026 -179.9978 -180.0104 -0.0091 0.0006 -179.9981 0.0048 180.0169 -180.0095 0.0027 -179.0088 1.6749 0.1274 -179.189 179.007 -1.6775 -0.1292 179.1863 -0.0423 -179.7511 179.2728 -0.436 0.0459 179.7514 -179.2683 0.4372 -179.9003 -0.0406 -0.1909 179.6688 179.8985 0.0388 0.1924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.61769999999984 AuxInfo=1/0/N:14,15,18,19,16,17,13,20,12,8,9,10,11,1,7,5,6,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s4;s4s7;s5;s6;s12;s12;s16;s17;s1s18s19;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.150113 0.000000 10.567147 4.616892 0.000000 5.920474 3.122715 5.422131 0.000000 9.295512 4.153185 2.300832 3.580604 0.000000 8.322948 2.300389 2.316507 3.767259 2.439288 0.000000 8.113904 4.711682 4.798341 2.288036 2.507403 4.153914 0.000000 6.847730 2.397413 4.049178 1.408486 2.448152 2.389723 2.314642 0.000000 8.107153 3.674116 3.548155 2.252429 1.391254 2.774735 1.393145 1.422202 0.000000 6.912402 1.212666 3.659622 2.595959 2.943112 1.441455 3.697092 1.447233 2.531399 0.000000 9.423344 3.635685 1.216022 4.209235 1.430708 1.426891 3.775101 2.833170 2.441150 2.562644 0.000000 4.477834 3.172019 6.549897 1.442700 4.925188 4.590915 3.682305 2.537851 3.657658 3.197133 5.339644 0.000000 6.848498 4.418668 5.733398 1.394460 3.557100 4.562700 1.367759 2.251925 2.193238 3.676756 4.589232 2.542667 0.000000 10.598240 5.636081 2.798378 4.731681 1.483015 3.806993 3.012109 3.807056 2.493548 4.426096 2.522397 6.149923 4.324693 0.000000 8.881572 2.761757 2.729621 5.080007 3.774109 1.489994 5.643907 3.773930 4.263174 2.514891 2.463503 5.671739 6.001560 4.985702 0.000000 3.986723 3.626011 7.227761 2.455473 5.712510 5.222962 4.524809 3.392276 4.502681 3.849273 6.047497 1.404557 3.402624 6.935103 6.173621 0.000000 3.986720 3.628913 7.229698 2.455445 5.713575 5.225251 4.524381 3.393484 4.503317 3.851483 6.049324 1.404558 3.401587 6.935843 6.176350 2.452925 0.000000 2.691858 4.405277 8.442848 3.729829 7.043564 6.317279 5.863008 4.660669 5.847853 4.912218 7.278113 2.413960 4.667738 8.302144 7.090874 1.396021 2.820411 0.000000 2.691857 4.407669 8.444508 3.729809 7.044427 6.319173 5.862676 4.661548 5.848342 4.913952 7.279632 2.413960 4.666979 8.302760 7.093253 2.820412 1.396019 2.448443 0.000000 1.721101 4.729999 8.969250 4.199416 7.599818 6.779641 6.403695 5.156176 6.391715 5.345158 7.800575 2.756748 5.160275 8.884378 7.491752 2.408020 2.408020 1.398590 1.398592 0.000000 6.746776 5.313832 6.790217 2.191700 4.571635 5.637180 2.171989 3.294204 3.242090 4.685144 5.661454 2.883401 1.084106 5.179870 7.063036 3.599256 3.597268 4.707124 4.705599 5.147781 0.000000 11.428670 6.095072 2.343566 5.656306 2.133750 4.004282 4.095693 4.581831 3.406311 4.922466 2.584538 7.037347 5.378725 1.107116 4.918502 7.796742 7.797597 9.147314 9.148043 9.730452 6.267471 0.000000 10.762839 6.112115 3.559871 4.893676 2.133808 4.439292 2.994403 4.147323 2.802457 4.916230 3.249216 6.314426 4.311560 1.104735 5.655093 7.251165 6.942152 8.594314 8.335724 9.049431 5.055216 1.800162 0.000000 10.763072 6.111938 3.559078 4.894192 2.133823 4.438902 2.995357 4.147566 2.802895 4.916166 3.248695 6.314822 4.312383 1.104729 5.654508 6.941942 7.252059 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74381 1.22404 0.97436 1.00994 1.08848 0.92449 1.78507 1.80014 1.80376 0.22815 0.22762 0.22678 0.70535 0.88936 0.94158 0.56047 0.90979 0.94822 1.13242 0.85924 0.96912 0.84220 1.18842 1.18825 1.04125 0.32140 0.30799 0.37153 1.13242 0.85926 0.96900 0.83658 1.08077 1.27659 1.06296 0.22889 0.39820 0.38584 1.15918 0.83094 0.82444 0.75867 0.98330 0.98112 1.12650 0.10108 0.09388 0.43114 1.15915 0.83109 0.82044 0.71399 0.96249 0.95669 1.17504 0.06206 0.06876 0.42188 1.15927 0.83098 0.82696 0.72535 0.95877 0.95436 1.15019 0.05404 0.12882 0.44683 1.15981 0.83028 0.88649 0.76859 0.96047 1.05096 0.89406 0.02173 0.21011 0.31220 1.17416 0.81405 0.74464 0.36856 0.81542 0.90752 0.91959 -0.04211 -0.02109 0.25111 1.17428 0.81408 0.76419 0.32646 0.86719 0.88161 0.84076 -0.01091 0.03732 0.21243 1.17441 0.81394 0.79001 0.16446 0.84182 0.91835 0.78098 0.06532 0.10160 0.15540 1.17439 0.81440 0.78762 0.14266 0.87426 0.84694 0.80563 0.06492 0.11663 0.15698 1.17432 0.81406 0.76192 0.33825 0.79561 0.84617 0.95082 -0.08147 0.15294 -0.19795 1.17443 0.81419 0.78055 0.44175 0.88750 0.85446 0.81843 0.11331 0.11379 0.21690 1.17424 0.81438 0.73409 0.71033 0.84850 0.87587 0.96411 0.14677 0.12956 0.21552 1.17424 0.81437 0.73355 0.70459 0.97600 0.74792 0.96263 0.18798 0.08406 0.22113 1.17438 0.81403 0.75758 0.53139 0.91072 0.77637 0.93597 0.08219 0.20907 0.15018 1.17438 0.81403 0.75758 0.53140 0.91069 0.77643 0.93597 0.08211 0.20928 0.15013 1.17435 0.81407 0.75416 0.50815 0.90913 0.79006 0.93118 0.03340 0.19975 0.06486 1.17435 0.81407 0.75416 0.50814 0.90917 0.79003 0.93117 0.03367 0.19951 0.06484 1.17439 0.81398 0.75713 0.61139 0.80398 0.82459 0.96727 -0.03202 0.21331 0.02571 0.51019 0.21178 0.50061 0.22987 0.50871 0.24450 0.50872 0.24451 0.50130 0.22879 0.50832 0.24208 0.50831 0.24206 0.51287 0.22471 0.51288 0.22470 0.51197 0.22681 0.51197 0.22681 -1.9048 1.9326 -0.0002 2.7136 -132.5147 -124.9864 -112.8375 -1.6640 -0.0052 0.0140 -9.0685 -1.5402 10.6087 -1.6640 -0.0052 0.0140 89.0288 -2.7638 -0.0183 49.3077 48.2125 0.0275 15.0268 3.6771 -0.0050 -0.0484 -8475.8971 -1582.5530 -340.3643 124.2237 -0.1932 -253.2797 -0.1574 -0.0277 -0.0825 -1562.2921 -1274.0606 -335.0518 0.0932 0.0240 -39.2696 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 0 279.61769999999984 AuxInfo=1/0/N:14,15,18,19,16,17,13,20,12,8,9,10,11,1,7,5,6,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s4;s4s7;s5;s6;s12;s12;s16;s17;s1s18s19;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.349743 0.000000 10.828519 4.718488 0.000000 6.058354 3.143989 5.465691 0.000000 9.455365 4.204072 2.347632 3.563773 0.000000 8.560250 2.374473 2.344578 3.761595 2.416092 0.000000 8.232557 4.745194 4.813104 2.289663 2.472474 4.120207 0.000000 7.017748 2.428931 4.095524 1.409828 2.441154 2.377573 2.316927 0.000000 8.239568 3.696708 3.586651 2.232549 1.384632 2.737829 1.390943 1.404845 0.000000 7.134585 1.267538 3.704158 2.601506 2.937805 1.445247 3.690789 1.443106 2.508865 0.000000 9.636766 3.710392 1.263781 4.203897 1.416363 1.424776 3.738281 2.832146 2.421274 2.573283 0.000000 4.610670 3.222635 6.630977 1.447796 4.930806 4.636975 3.679263 2.563547 3.650255 3.249657 5.374035 0.000000 6.959546 4.435127 5.744757 1.390457 3.511695 4.527499 1.355571 2.240343 2.162241 3.664526 4.549444 2.531084 0.000000 10.725111 5.680080 2.830240 4.698566 1.476008 3.780180 2.956550 3.790208 2.485545 4.413693 2.501816 6.131141 4.259573 0.000000 9.147012 2.810864 2.722336 5.067634 3.744373 1.481655 5.601850 3.751081 4.218257 2.501787 2.452946 5.719589 5.960453 4.954719 0.000000 4.101191 3.696976 7.335453 2.471673 5.738282 5.299758 4.530592 3.434663 4.511399 3.927008 6.108832 1.411890 3.398661 6.933876 6.258142 0.000000 4.101197 3.702044 7.338156 2.471630 5.739566 5.303377 4.529422 3.436647 4.512079 3.930915 6.111381 1.411890 3.396583 6.934360 6.262569 2.455134 0.000000 2.789240 4.505517 8.585345 3.763577 7.093259 6.434577 5.881053 4.724829 5.875094 5.023657 7.373571 2.442102 4.677040 8.321158 7.227198 1.410902 2.835751 0.000000 2.789242 4.509732 8.587694 3.763567 7.094326 6.437605 5.880159 4.726303 5.875638 5.026758 7.375721 2.442122 4.675532 8.321583 7.231084 2.835771 1.410917 2.464579 0.000000 1.818407 4.841926 9.126051 4.239956 7.658889 6.912948 6.426839 5.229029 6.426042 5.470001 7.909555 2.792264 5.174838 8.911333 7.648985 2.427954 2.427946 1.409330 1.409322 0.000000 6.798587 5.316747 6.805890 2.172963 4.532810 5.603619 2.169213 3.279620 3.219495 4.669874 5.625498 2.833875 1.086965 5.121068 7.023181 3.549950 3.546280 4.663579 4.660774 5.106452 0.000000 11.542469 6.101321 2.312860 5.596987 2.089051 3.933307 4.025289 4.530204 3.365858 4.868906 2.516041 6.996712 5.295417 1.099553 4.843656 7.776345 7.777198 9.150339 9.151089 9.742583 6.194406 0.000000 10.864185 6.146739 3.587252 4.852729 2.124202 4.407914 2.935956 4.125263 2.793692 4.898043 3.225755 6.280826 4.240733 1.102704 5.619592 7.232726 6.922119 8.592593 8.331833 9.053245 4.989978 1.807108 0.000000 10.864818 6.146790 3.586671 4.853356 2.124238 4.407699 2.936831 4.125566 2.794137 4.898060 3.225455 6.281456 4.241604 1.102711 5.619235 6.922716 7.233373 8.332420 8.593260 9.053880 4.990949 1.807078 1.791004 0.000000 8.405616 2.260946 3.800923 5.060839 4.506217 2.091800 6.025094 3.909780 4.696440 2.486771 3.361825 5.435388 6.146136 5.832773 1.099597 5.873717 5.879120 6.675110 6.679924 7.026826 7.156425 5.838434 6.453849 6.453328 0.000000 9.827066 3.569066 2.687171 5.704939 4.061271 2.128274 6.066893 4.377058 4.695601 3.231006 2.730762 6.403832 6.520297 5.117826 1.102213 7.095586 6.783835 8.052005 7.777649 8.342305 7.586088 4.868100 5.658186 5.933813 1.810229 0.000000 9.828604 3.570167 2.685691 5.705605 4.060708 2.128212 6.066909 4.377452 4.695542 3.231593 2.729971 6.404850 6.520703 5.116957 1.102199 6.780751 7.100736 7.775247 8.056924 8.343713 7.586561 4.867105 5.933240 5.656997 1.810307 1.785811 0.000000 4.966545 3.908399 7.085279 2.692561 5.510829 5.202750 4.397258 3.454750 4.368177 3.974569 5.903333 2.176264 3.440206 6.637531 6.180604 1.094285 3.443817 2.177414 3.929969 3.424735 3.657511 7.456916 7.061308 6.487844 5.891341 7.106614 6.539271 0.000000 4.966569 3.916831 7.090186 2.692473 5.513163 5.209226 4.395114 3.458205 4.369391 3.981351 5.907958 2.176255 3.436570 6.638400 6.188482 3.443813 1.094290 3.929953 2.177436 3.424736 3.651220 7.458460 6.487266 7.061935 5.900818 6.545946 7.114679 4.342898 0.000000 2.919045 5.211351 9.261718 4.650695 7.837675 7.133656 6.665249 5.544722 6.661498 5.775484 8.082822 3.438244 5.499839 9.047164 7.848460 2.181960 3.929169 1.093479 3.451697 2.178347 5.447427 9.856518 9.395514 8.972064 7.261740 8.742613 8.287931 2.519299 5.023373 0.000000 2.919065 5.217762 9.265540 4.650673 7.839364 7.138454 6.663851 5.546924 6.662333 5.780225 8.086264 3.438263 5.497572 9.047840 7.854752 3.929190 2.181978 3.451704 1.093480 2.178347 5.443191 9.857732 8.971501 9.396187 7.269524 8.292722 8.749790 5.023390 2.519331 4.349034 0.000000 0.7716891 0.1490953 0.1311039 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= 216 216 217 217 217 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 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= 10731 NPrTT= 55067 LenC2= 9222 LenP2D= 29993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.88D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 215 215 215 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1329.94440186177 -1329.60471138095 0.339690480827 -1330.22293554535 -0.618224164405 -1330.28535704873 -0.062421503382 -1330.31853421733 -0.033177168592 -1330.32782219045 -0.009287973125 -1330.32937428519 -0.001552094735 -1330.32947219411 -0.000097908922 -1330.32948674854 -0.000014554431 -1330.32948091616 0.000005832383 -1330.32947950535 0.000001410803 -1330.32948154244 -0.000002037090 -1330.32948153586 0.000000006581 -1330.32948159827 -0.000000062405 -1330.32948160305 -0.000000004782 -1330.32948160336 -0.000000000310 -1330.32948160339 -0.000000000025 -1330.32948160340 -0.000000000018 -1330.32948160 18 1.325577824529e+03 -6.314941854365e+03 2.062755376942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.49424287e-01 7.60362492e-01 -6.29380270e-05 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 8 8 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 1 1 -0.043884939 -0.015504570 -0.000004255 -0.061210360 -0.050788642 0.000012534 0.061446965 -0.025765876 -0.000010056 0.005230437 0.002353705 -0.000005041 -0.004142762 0.004843101 -0.000006157 0.006744478 0.003119451 0.000000732 -0.001229689 0.001707574 -0.000005310 0.010806307 0.009328119 0.000004100 -0.015560053 -0.009455805 0.000009352 0.048304747 0.042189155 -0.000042187 -0.051321030 0.024881374 0.000022621 0.007474760 0.004304924 0.000007072 0.015340565 -0.009444193 0.000010724 0.002599431 0.000222295 0.000008931 -0.001100096 -0.001704289 -0.000010233 0.005380640 0.002431379 -0.002282768 0.005378527 0.002446918 0.002279304 -0.001863518 -0.001092844 -0.008015189 -0.001884806 -0.001074421 0.008012377 0.022679152 0.008157342 0.000006393 -0.002380437 0.000144539 -0.000002905 -0.006900941 -0.001785690 -0.000002866 -0.001275177 -0.000654466 -0.000576291 -0.001271513 -0.000647661 0.000570054 0.000998780 0.007378995 0.000006759 0.000610375 0.001743967 -0.000641269 0.000604011 0.001758333 0.000652014 0.001558290 0.000810775 -0.000757206 0.001561399 0.000811675 0.000758554 -0.001346088 -0.000358115 -0.000780172 -0.001347452 -0.000357049 0.000780382 0.061446965 0.015489276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1330.34321587836 -1330.34328309374 -0.000067215386 -1330.34323567326 0.000047420483 -1330.34332183651 -0.000086163252 -1330.34335999679 -0.000038160280 -1330.34335873023 0.000001266561 -1330.34336060706 -0.000001876825 -1330.34336060939 -0.000000002329 -1330.34336066181 -0.000000052421 -1330.34336066554 -0.000000003732 -1330.34336066607 -0.000000000528 -1330.34336066616 -0.000000000097 -1330.34336066616 -0.000000000001 -1330.34336067 13 1.325074718262e+03 -6.289799641253e+03 2.050372645016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718449 -18.751916 -18.748492 -14.095445 -14.072309 -14.063493 -14.021757 -10.045294 -10.027174 -9.993228 -9.989701 -9.988626 -9.983020 -9.965539 -9.944975 -9.944946 -9.943588 -9.943572 -9.935871 -9.925612 -9.197463 -7.023308 -7.009503 -7.009034 -0.992098 -0.973836 -0.958229 -0.902444 -0.863940 -0.851572 -0.825949 -0.779270 -0.736682 -0.716149 -0.693957 -0.675700 -0.656071 -0.611063 -0.604526 -0.592013 -0.585808 -0.552557 -0.540524 -0.507700 -0.480267 -0.465933 -0.457398 -0.449677 -0.443877 -0.429778 -0.415412 -0.414258 -0.410037 -0.409836 -0.401395 -0.383539 -0.373947 -0.371997 -0.361320 -0.356777 -0.353678 -0.349161 -0.347067 -0.347056 -0.311342 -0.297281 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0.00618 1.06283 1.29851 0.05807 0.36686 -0.24046 -0.13994 -1.64489 0.70285 -0.18671 -0.13374 0.11747 -0.46863 -0.03357 -2.05454 0.01243 -0.60320 -0.33306 -0.26786 2.22327 0.55756 0.24459 2.31308 0.21386 1.58376 -1.77797 0.41942 -0.72681 0.03966 0.27349 0.00209 0.09527 -0.03873 -0.23470 -0.06637 -0.00365 -0.00298 -0.03780 -0.09582 -0.13299 -0.00592 -0.01386 0.03060 -0.00560 0.00818 -0.00153 0.08445 0.01234 -0.01855 -0.04238 0.02806 -0.00383 0.00882 -0.04808 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74384 1.22401 0.97466 1.01029 1.08988 0.92751 1.78347 1.80049 1.80349 0.22877 0.22791 0.22713 0.67843 0.88992 0.93412 0.59119 0.93617 0.96532 1.13253 0.85915 0.97375 0.86627 1.15619 1.17359 1.04244 0.33436 0.32949 0.38814 1.13252 0.85919 0.97224 0.86002 1.04708 1.26894 1.06603 0.24756 0.41127 0.40226 1.15918 0.83095 0.82425 0.75662 0.98006 0.98150 1.12988 0.10027 0.09314 0.43372 1.15913 0.83109 0.82219 0.70231 0.97087 0.96541 1.16755 0.05611 0.06196 0.41445 1.15927 0.83098 0.82738 0.72134 0.95576 0.96510 1.14186 0.05477 0.12539 0.44180 1.15981 0.83025 0.88834 0.76796 0.96674 1.04748 0.89569 0.01825 0.20267 0.30844 1.17415 0.81404 0.74636 0.35272 0.81749 0.91359 0.91836 -0.04138 -0.03869 0.24181 1.17425 0.81405 0.76560 0.31649 0.87041 0.88662 0.84688 -0.01218 0.03697 0.21159 1.17448 0.81397 0.78715 0.20391 0.82853 0.90621 0.77188 0.06607 0.10231 0.16749 1.17443 0.81441 0.78691 0.15427 0.86333 0.84001 0.80167 0.05809 0.12359 0.16577 1.17434 0.81409 0.76144 0.34334 0.79118 0.84401 0.94748 -0.08947 0.16360 -0.19635 1.17441 0.81416 0.78142 0.43929 0.89696 0.85599 0.81424 0.11552 0.11371 0.21080 1.17423 0.81436 0.73595 0.70932 0.85333 0.87558 0.96631 0.14465 0.12190 0.21493 1.17424 0.81434 0.73558 0.70307 0.98072 0.74713 0.96490 0.17955 0.07925 0.22119 1.17440 0.81404 0.75759 0.54116 0.90629 0.77048 0.93372 0.08028 0.21450 0.14616 1.17440 0.81404 0.75758 0.54118 0.90625 0.77057 0.93369 0.08017 0.21484 0.14603 1.17438 0.81410 0.75518 0.52092 0.90388 0.78153 0.93078 0.02871 0.20628 0.06614 1.17438 0.81410 0.75517 0.52092 0.90395 0.78147 0.93078 0.02907 0.20593 0.06619 1.17452 0.81399 0.75311 0.64916 0.76294 0.81101 0.95540 -0.02013 0.21912 -0.00607 0.50994 0.21267 0.50307 0.22533 0.50909 0.24319 0.50909 0.24320 0.50398 0.22731 0.50840 0.24070 0.50840 0.24068 0.51143 0.22908 0.51143 0.22907 0.51018 0.22772 0.51018 0.22772 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 O O 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 H H -0.036608 -0.255913 -0.267096 -0.289556 -0.151067 -0.223655 -0.085622 0.101546 0.089302 0.177995 0.217508 0.446351 -0.216515 -0.610563 -0.599959 -0.338625 -0.338747 -0.181916 -0.181963 -0.113041 0.277387 0.271595 0.247720 0.247708 0.268707 0.250897 0.250922 0.259495 0.259507 0.262103 0.262102 0.00000 -6.72362317e-01 1.00250451e+00 2.14971612e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7090 2.5481 0.0001 3.0681 -136.9743 -126.0459 -112.7174 -1.4772 -0.0068 0.0239 -11.7284 -0.8001 12.5285 -1.4772 -0.0068 0.0239 97.5197 4.5184 -0.0121 53.4212 51.9066 0.0419 15.3798 5.1195 -0.0015 -0.0764 -8976.7560 -1565.9128 -340.7644 152.0978 -0.1013 -212.3851 -0.4203 0.0899 -0.2597 -1610.0164 -1316.8512 -330.5957 0.1649 0.0588 -29.1790 0 -1330.3433607 4.938E-9 2.903E-4 -8.7197987,-0.5948192,9.314618,-1.0982566,-0.0050706,0.0177522 C01 [X(C13H11Cl1N4O2)] -0.6723623 1.0025045 0.0000215 @ -0.000229157 -0.000042075 -0.000000266 0.000386913 0.000554219 -0.000013126 -0.000382580 0.000302780 0.000007294 0.000434802 -0.000411446 -0.000005709 0.000213581 -0.000638433 0.000002100 -0.001098232 -0.000201151 -0.000002005 -0.000327749 -0.000313434 0.000009745 -0.000550698 0.000355534 -0.000006844 0.000338829 0.000356451 -0.000011187 0.000859132 -0.000832696 0.000032122 0.000544692 -0.000053386 -0.000017316 -0.000147722 0.000032309 -0.000003072 -0.000449572 0.000684125 0.000007968 0.000029500 0.000121896 -0.000000359 0.000065042 -0.000015853 0.000000742 0.000231905 0.000127696 0.000002562 0.000232181 0.000141348 -0.000003070 -0.000558199 -0.000204855 -0.000119643 -0.000563142 -0.000204905 0.000119004 0.000849604 0.000230810 0.000001570 -0.000038402 0.000023771 -0.000000775 -0.000017145 0.000045524 0.000000107 0.000012187 -0.000002315 0.000046846 0.000010757 -0.000002672 -0.000045867 -0.000027155 -0.000004400 -0.000000157 -0.000019266 0.000002262 0.000000601 -0.000019714 0.000000661 -0.000002415 0.000044963 -0.000018799 0.000048568 0.000045948 -0.000019213 -0.000047798 0.000064264 -0.000006572 0.000101020 0.000064432 -0.000007179 -0.000100639 279.61769999999984 AuxInfo=1/0/N:14,15,18,19,16,17,13,20,12,8,9,10,11,1,7,5,6,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s4;s4s7;s5;s6;s12;s12;s16;s17;s1s18s19;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000215896 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.61769999999984 0 1 AuxInfo=1/0/N:14,15,18,19,16,17,13,20,12,8,9,10,11,1,7,5,6,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s4;s4s7;s5;s6;s12;s12;s16;s17;s1s18s19;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11280.inp" -scrdir="/scratch/" chk=000215896-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 000215896 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 16 16 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 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 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 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| 0.001084 0.000292 0.010619 0.002689 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.054104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1584.0088949021 230 536 230 75 75 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 0 279.61769999999984 AuxInfo=1/0/N:14,15,18,19,16,17,13,20,12,8,9,10,11,1,7,5,6,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s4;s4s7;s5;s6;s12;s12;s16;s17;s1s18s19;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.349743 0.000000 10.828519 4.718488 0.000000 6.058355 3.143989 5.465691 0.000000 9.455365 4.204072 2.347633 3.563773 0.000000 8.560250 2.374473 2.344578 3.761595 2.416092 0.000000 8.232557 4.745194 4.813104 2.289663 2.472473 4.120207 0.000000 7.017748 2.428931 4.095524 1.409828 2.441154 2.377573 2.316927 0.000000 8.239568 3.696709 3.586652 2.232548 1.384632 2.737829 1.390942 1.404846 0.000000 7.134586 1.267539 3.704158 2.601505 2.937805 1.445247 3.690789 1.443105 2.508865 0.000000 9.636766 3.710393 1.263781 4.203897 1.416364 1.424776 3.738281 2.832147 2.421275 2.573284 0.000000 4.610670 3.222635 6.630977 1.447797 4.930806 4.636976 3.679263 2.563548 3.650256 3.249657 5.374036 0.000000 6.959546 4.435127 5.744757 1.390457 3.511695 4.527499 1.355571 2.240343 2.162241 3.664526 4.549444 2.531085 0.000000 10.725111 5.680080 2.830241 4.698565 1.476008 3.780180 2.956550 3.790208 2.485545 4.413692 2.501817 6.131142 4.259573 0.000000 9.147013 2.810864 2.722336 5.067633 3.744374 1.481655 5.601850 3.751080 4.218258 2.501787 2.452946 5.719590 5.960453 4.954719 0.000000 4.101191 3.696976 7.335453 2.471673 5.738282 5.299757 4.530592 3.434663 4.511399 3.927008 6.108832 1.411890 3.398661 6.933876 6.258142 0.000000 4.101197 3.702044 7.338156 2.471630 5.739566 5.303377 4.529422 3.436647 4.512078 3.930914 6.111381 1.411890 3.396583 6.934360 6.262569 2.455134 0.000000 2.789241 4.505517 8.585344 3.763577 7.093259 6.434577 5.881052 4.724829 5.875094 5.023657 7.373572 2.442101 4.677039 8.321158 7.227198 1.410902 2.835751 0.000000 2.789243 4.509732 8.587693 3.763567 7.094326 6.437605 5.880159 4.726303 5.875638 5.026758 7.375722 2.442122 4.675532 8.321583 7.231084 2.835771 1.410917 2.464579 0.000000 1.818408 4.841926 9.126051 4.239957 7.658889 6.912948 6.426839 5.229029 6.426042 5.470001 7.909556 2.792263 5.174838 8.911333 7.648986 2.427954 2.427946 1.409330 1.409322 0.000000 6.798587 5.316747 6.805890 2.172963 4.532810 5.603619 2.169213 3.279620 3.219495 4.669874 5.625498 2.833875 1.086965 5.121067 7.023181 3.549950 3.546281 4.663579 4.660775 5.106453 0.000000 11.542469 6.101321 2.312860 5.596987 2.089051 3.933307 4.025289 4.530204 3.365858 4.868906 2.516041 6.996712 5.295417 1.099553 4.843656 7.776345 7.777198 9.150339 9.151089 9.742583 6.194405 0.000000 10.864185 6.146740 3.587253 4.852729 2.124203 4.407915 2.935957 4.125264 2.793693 4.898043 3.225755 6.280827 4.240734 1.102705 5.619593 7.232727 6.922120 8.592594 8.331833 9.053245 4.989978 1.807108 0.000000 10.864818 6.146790 3.586671 4.853356 2.124238 4.407699 2.936831 4.125566 2.794137 4.898060 3.225455 6.281457 4.241605 1.102711 5.619236 6.922716 7.233374 8.332420 8.593261 9.053880 4.990949 1.807077 1.791004 0.000000 8.405617 2.260946 3.800923 5.060839 4.506217 2.091800 6.025095 3.909780 4.696440 2.486771 3.361825 5.435389 6.146137 5.832774 1.099597 5.873717 5.879120 6.675110 6.679924 7.026827 7.156425 5.838434 6.453850 6.453328 0.000000 9.827066 3.569066 2.687171 5.704938 4.061271 2.128274 6.066892 4.377057 4.695601 3.231006 2.730762 6.403832 6.520297 5.117826 1.102213 7.095585 6.783834 8.052005 7.777649 8.342305 7.586088 4.868100 5.658186 5.933813 1.810229 0.000000 9.828604 3.570166 2.685691 5.705605 4.060709 2.128212 6.066909 4.377452 4.695543 3.231593 2.729971 6.404850 6.520703 5.116957 1.102198 6.780751 7.100736 7.775247 8.056924 8.343713 7.586560 4.867105 5.933241 5.656997 1.810306 1.785811 0.000000 4.966546 3.908400 7.085279 2.692561 5.510829 5.202750 4.397258 3.454750 4.368177 3.974570 5.903333 2.176264 3.440205 6.637531 6.180604 1.094286 3.443818 2.177414 3.929970 3.424736 3.657511 7.456916 7.061308 6.487844 5.891342 7.106614 6.539271 0.000000 4.966569 3.916832 7.090187 2.692473 5.513164 5.209227 4.395114 3.458205 4.369390 3.981351 5.907958 2.176256 3.436570 6.638400 6.188483 3.443813 1.094290 3.929953 2.177436 3.424736 3.651220 7.458460 6.487266 7.061936 5.900818 6.545946 7.114679 4.342899 0.000000 2.919045 5.211351 9.261717 4.650695 7.837675 7.133655 6.665249 5.544721 6.661498 5.775484 8.082822 3.438243 5.499838 9.047163 7.848460 2.181960 3.929169 1.093479 3.451697 2.178346 5.447427 9.856518 9.395515 8.972065 7.261740 8.742612 8.287931 2.519300 5.023373 0.000000 2.919065 5.217762 9.265540 4.650673 7.839364 7.138455 6.663851 5.546924 6.662332 5.780225 8.086264 3.438263 5.497572 9.047840 7.854752 3.929190 2.181978 3.451704 1.093480 2.178347 5.443191 9.857732 8.971501 9.396187 7.269524 8.292721 8.749790 5.023391 2.519331 4.349034 0.000000 C13H11ClN4O2 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 0 279.61769999999984 AuxInfo=1/0/N:14,15,18,19,16,17,13,20,12,8,9,10,11,1,7,5,6,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s2s6s8;s3s5s6;s4;s4s7;s5;s6;s12;s12;s16;s17;s1s18s19;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7716890 0.1490953 0.1311039 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= 10731 NPrTT= 55067 LenC2= 9222 LenP2D= 29993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.88D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 216 216 216 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1329.95548348349 -1329.08680839277 0.868675090720 -1329.81213617616 -0.725327783392 -1330.31979233498 -0.507656158822 -1330.32139074400 -0.001598409012 -1330.34121730056 -0.019826556566 -1330.34285319749 -0.001635896930 -1330.34325458675 -0.000401389261 -1330.34329124236 -0.000036655606 -1330.34329741700 -0.000006174645 -1330.34333893008 -0.000041513074 -1330.34333832809 0.000000601990 -1330.34333926192 -0.000000933837 -1330.34333937215 -0.000000110230 -1330.34333942916 -0.000000057008 -1330.34333943659 -0.000000007432 -1330.34333943693 -0.000000000331 -1330.34333943695 -0.000000000024 -1330.34333943696 -0.000000000007 -1330.34333944 19 1.325074848451e+03 -6.289799863852e+03 2.050372781062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035381. 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= 26565 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= 1.21D-14 1.04D-09 XBig12= 5.14D+02 1.13D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.21D-14 1.04D-09 XBig12= 2.31D+02 3.44D+00. 93 vectors produced by pass 2 Test12= 1.21D-14 1.04D-09 XBig12= 7.23D-01 1.52D-01. 93 vectors produced by pass 3 Test12= 1.21D-14 1.04D-09 XBig12= 8.29D-04 3.97D-03. 83 vectors produced by pass 4 Test12= 1.21D-14 1.04D-09 XBig12= 2.94D-07 4.74D-05. 22 vectors produced by pass 5 Test12= 1.21D-14 1.04D-09 XBig12= 2.18D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.04D-09 XBig12= 3.01D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 480 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.284 -13.816 163.308 0.031 0.063 118.910 484.928 -56.770 328.377 0.089 0.200 229.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2426.200S 2017-11-23T07:03:44.000+01:00 -100.71845 -18.75192 -18.74849 -14.09544 -14.07231 -14.06349 -14.02175 -10.04529 -10.02717 -9.99322 -9.98970 -9.98862 -9.98302 -9.96553 -9.94497 -9.94495 -9.94359 -9.94357 -9.93587 -9.92561 -9.19746 -7.02331 -7.00950 -7.00903 -0.99210 -0.97383 -0.95823 -0.90244 -0.86394 -0.85157 -0.82595 -0.77927 -0.73668 -0.71615 -0.69396 -0.67570 -0.65607 -0.61106 -0.60452 -0.59201 -0.58581 -0.55256 -0.54052 -0.50770 -0.48027 -0.46593 -0.45740 -0.44967 -0.44388 -0.42978 -0.41541 -0.41426 -0.41004 -0.40984 -0.40139 -0.38354 -0.37395 -0.37200 -0.36132 -0.35678 -0.35368 -0.34916 -0.34707 -0.34705 -0.31134 -0.29728 -0.28347 -0.26319 -0.26093 -0.26065 -0.24257 -0.24008 -0.23644 -0.21778 -0.20605 -0.08261 -0.07400 -0.07242 -0.03315 -0.02918 -0.02236 0.05508 0.06523 0.06843 0.07005 0.07723 0.08043 0.09751 0.10221 0.11607 0.12059 0.12062 0.12996 0.13474 0.14244 0.14588 0.15423 0.16708 0.17365 0.17520 0.17807 0.18454 0.18989 0.19628 0.20020 0.20929 0.21755 0.23452 0.23780 0.24607 0.25244 0.26378 0.26540 0.27234 0.27895 0.28264 0.28422 0.29376 0.30660 0.31322 0.31753 0.32165 0.32528 0.32797 0.33350 0.34590 0.35660 0.35678 0.36715 0.37448 0.37554 0.39192 0.39624 0.40110 0.40431 0.40738 0.40941 0.42200 0.43354 0.44475 0.45259 0.47131 0.47672 0.48206 0.48320 0.49782 0.50477 0.51720 0.52880 0.57458 0.58674 0.58774 0.60388 0.60704 0.61100 0.62432 0.62826 0.64372 0.64623 0.67662 0.67848 0.71121 0.72794 0.74356 0.74684 0.76004 0.77145 0.78496 0.80077 0.81230 0.82358 0.83957 0.85887 0.86518 0.87790 0.88613 0.90275 0.92180 0.93860 0.94487 0.96134 0.96779 1.01290 1.01932 1.02622 1.04651 1.06113 1.08322 1.08715 1.11892 1.14293 1.14546 1.15753 1.16931 1.19175 1.19914 1.24678 1.26813 1.30857 1.41584 1.42396 1.44439 1.46230 1.55193 1.67517 1.73947 5.86023 5.89085 5.89479 8.79103 22.24898 22.33268 22.38714 22.46789 22.47509 22.53981 22.54993 22.55885 22.57780 22.60115 22.65324 22.69623 22.74188 31.46647 31.48882 31.49707 31.55263 41.54678 41.56386 217.69255 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 O O 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 H H -0.036610 -0.255950 -0.267097 -0.289610 -0.151087 -0.223683 -0.085625 0.101596 0.089321 0.177981 0.217525 0.446487 -0.216495 -0.610559 -0.599993 -0.338656 -0.338779 -0.181918 -0.181965 -0.113044 0.277382 0.271592 0.247721 0.247709 0.268720 0.250905 0.250931 0.259495 0.259507 0.262101 0.262099 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 N N N N C C C C C C C C C C C C C -0.036610 -0.255950 -0.267097 -0.289610 -0.151087 -0.223683 -0.085625 0.101596 0.089321 0.177981 0.217525 0.446487 0.060887 0.156463 0.170563 -0.079161 -0.079272 0.080183 0.080134 -0.113044 0.00000 -6.44860316e-01 -1.02032745e+00 7.09371285e-04 2.71284266e+02 -1.38160514e+01 1.63307931e+02 3.06473058e-02 6.25730928e-02 1.18909900e+02 -35.4214 -7.4736 -6.0469 0.0006 0.0009 0.0012 3.9789 33.9143 34.7246 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 -35.2382 33.9095 34.7246 85.5932 91.4614 92.7670 112.6049 124.9815 148.5470 156.1901 218.3702 257.1570 266.1567 288.9624 299.5311 336.9837 351.6107 380.6042 400.9717 410.0975 429.5703 430.7080 444.6388 503.5933 527.3931 570.2724 601.5374 643.5445 662.2949 669.3814 704.9040 712.5608 729.3626 742.8624 772.1972 812.8346 824.7758 832.8141 903.3922 947.7360 953.2925 966.1290 968.5822 1002.7501 1032.6307 1061.8590 1071.5913 1104.4058 1129.4491 1131.9817 1167.2579 1176.9710 1201.8143 1224.5359 1234.2971 1254.9789 1287.4575 1288.0602 1307.3652 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