Gaussian 09 GINC-KIMIK2075 CBGUSER 000260182 EM64L-G09RevD.01 20-Feb-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 237.5975999999999 0 1 AuxInfo=1/0/N:11,12,17,16,15,14,5,8,7,10,6,13,9,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s2s6s7;s1s6;s5;s5;s3s8s10;s7;s8;s14;s15s16;s5;s4;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17000.inp" -scrdir="/scratch/" chk=000260182.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260182 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 35 16 16 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 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 11 11 11 12 12 12 14 14 15 15 16 16 17 10 9 13 5 6 19 11 12 18 9 10 8 9 14 13 15 13 20 21 22 23 24 25 16 26 17 27 17 28 29 1.7128 1.2121 1.2128 1.4978 1.3696 1.0242 1.5308 1.5313 1.1263 1.5292 1.3731 1.4052 1.4866 1.4013 1.5064 1.3965 1.4633 1.0964 1.095 1.0999 1.0976 1.0978 1.0963 1.4 1.0937 1.4014 1.0953 1.3964 1.0902 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 11 11 12 4 4 9 8 8 9 7 7 13 2 2 6 1 1 6 5 5 5 20 20 21 5 5 5 23 23 24 3 3 8 7 7 16 8 8 17 14 14 17 15 15 16 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 19 19 11 12 18 12 18 18 9 10 10 9 14 14 13 15 15 6 7 7 6 13 13 20 21 22 21 22 22 23 24 25 24 25 25 8 10 10 16 26 26 17 27 27 17 28 28 16 29 29 126.0957 114.8237 117.8668 110.0146 107.5895 108.7597 111.7593 109.3231 109.3347 119.9096 121.9105 118.1613 121.3798 119.8843 118.7276 120.774 119.9862 119.2398 121.3262 121.9904 116.6793 120.8866 113.6793 125.4285 111.0396 112.7493 110.8217 107.4362 106.7989 107.7295 111.9282 110.3928 112.7831 107.0036 107.6617 106.7647 121.0185 123.3418 115.6322 119.9432 119.5293 120.5271 119.9833 119.2318 120.7847 120.0717 119.769 120.159 120.1292 119.725 120.1457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 19 19 19 5 5 19 19 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 4 4 10 10 4 4 9 9 9 9 14 14 8 8 14 14 8 8 9 9 7 7 15 15 7 7 13 13 1 1 6 6 7 7 26 26 8 8 27 27 14 14 28 28 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 11 12 18 11 12 18 9 10 9 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 7 2 7 1 13 1 13 13 15 13 15 2 6 2 6 16 26 16 26 3 10 3 10 17 27 17 27 3 8 3 8 17 28 17 28 16 29 16 29 15 29 15 29 -81.0125 157.0251 38.6994 86.048 -35.9144 -154.2401 -10.3541 171.2392 -177.0635 4.5299 -175.2997 -54.6742 66.173 -55.8483 64.7772 -174.3756 65.3315 -174.043 -53.1958 -56.0197 -175.096 65.5691 -176.8921 64.0316 -55.3032 61.9348 -57.1415 -176.4763 17.2 -163.5189 -164.3342 14.947 -6.7258 172.3535 174.8408 -6.0799 1.0141 -178.9874 179.9524 -0.049 166.7327 -12.5433 -12.2176 168.5064 0.4265 -179.3353 179.3929 -0.3689 -172.7972 8.1683 7.2042 -171.8303 -0.3151 179.5238 179.6835 -0.4776 -5.3794 173.6302 175.4834 -5.507 -0.4402 179.7605 179.3191 -0.4801 0.3025 -179.822 -179.5338 0.3417 0.0759 -179.7991 179.8743 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7653 LenP2D= 25151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.61D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00353 0.00400 0.00697 0.00991 0.01010 0.01471 0.01551 0.01674 0.01784 0.01872 0.02075 0.02087 0.02091 0.02105 0.02109 0.02117 0.02311 0.02809 0.04109 0.04403 0.04753 0.05442 0.05537 0.05650 0.05684 0.06122 0.15386 0.15726 0.15971 0.15991 0.16000 0.16000 0.16000 0.16001 0.16003 0.16033 0.16049 0.17444 0.17605 0.21478 0.22007 0.22556 0.22606 0.24495 0.24809 0.24955 0.25000 0.25035 0.25113 0.26881 0.29264 0.29420 0.29914 0.31231 0.31830 0.32807 0.33227 0.33822 0.33929 0.33996 0.34017 0.34107 0.34213 0.34218 0.34391 0.34720 0.34790 0.35621 0.40201 0.41614 0.43632 0.44781 0.45405 0.45817 0.46140 0.47524 0.49949 0.64950 0.80779 0.98823 RFO step: Lambda=-1.08071670D-06. 1 2 3 0.00219654 0.00000393 0.00000000 0.00000313 0.00000193 0.00000193 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.45307 2.40211 2.41150 2.81714 2.59151 1.94255 2.92420 2.91524 2.08049 2.86236 2.65185 2.68618 2.81318 2.67917 2.84575 2.66838 2.74920 2.08844 2.08941 2.08299 2.08717 2.08513 2.09330 2.66367 2.06815 2.66865 2.06783 2.67767 2.06908 2.06975 2.28837 2.00487 1.98775 1.93875 1.87478 1.88634 1.95138 1.89160 1.92010 2.10970 2.11356 2.05986 2.11649 2.09222 2.07447 2.11456 2.09156 2.07707 2.10961 2.11497 2.05860 2.05886 2.02612 2.19818 1.91729 1.93614 1.93137 1.89100 1.88435 1.90248 1.94442 1.91706 1.94101 1.88838 1.89494 1.87595 2.10736 2.15724 2.01858 2.09592 2.06760 2.11967 2.09593 2.06046 2.12680 2.09318 2.09506 2.09495 2.09757 2.09215 2.09346 -1.40524 2.73889 0.66775 1.65983 -0.47923 -2.55036 -0.06304 3.09134 -3.12870 0.02568 -3.13815 -1.04791 1.06604 -1.04404 1.04621 -3.12303 1.07522 -3.11773 -1.00378 -1.03706 -3.12917 1.07955 3.11490 1.02279 -1.05167 1.01220 -1.07992 3.12880 0.03208 -3.11329 -3.12193 0.01589 -0.01645 3.11806 3.13758 -0.01110 0.00096 -3.13883 3.13925 -0.00054 3.12658 -0.01123 -0.01174 3.13364 0.00111 -3.14089 3.13948 -0.00252 3.14157 0.00456 -0.00181 -3.13882 -0.00028 3.14111 -3.14011 0.00128 -0.00142 3.13544 -3.13604 0.00082 -0.00086 3.14120 3.14115 0.00002 0.00053 -3.14158 -3.14085 0.00023 0.00004 -3.14104 3.14117 0.00009 0.00013 0.00020 0.00022 0.00005 0.00015 0.00005 0.00002 0.00005 0.00005 -0.00010 0.00001 -0.00008 0.00008 0.00001 -0.00003 0.00004 0.00018 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00005 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00003 -0.00009 -0.00003 0.00012 0.00001 0.00001 -0.00002 0.00005 0.00000 -0.00005 0.00000 0.00006 -0.00005 0.00000 0.00012 -0.00012 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00001 0.00003 0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00006 0.00004 -0.00006 0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00007 -0.00006 -0.00002 -0.00006 -0.00008 0.00003 0.00002 0.00006 0.00002 0.00004 0.00001 0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00006 -0.00006 0.00009 -0.00003 -0.00001 -0.00001 -0.00004 -0.00004 -0.00012 0.00001 -0.00010 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00023 0.00012 0.00013 -0.00001 0.00004 0.00009 0.00015 -0.00009 0.00019 -0.00020 -0.00020 -0.00009 -0.00015 -0.00011 -0.00027 -0.00003 -0.00031 -0.00010 -0.00006 -0.00006 -0.00011 -0.00007 -0.00011 -0.00011 -0.00002 -0.00013 0.00000 -0.00014 -0.00005 -0.00004 0.00000 -0.00012 -0.00003 -0.00019 0.00017 0.00006 0.00010 -0.00010 -0.00005 0.00021 -0.00007 -0.00016 -0.00016 0.00002 0.00014 -0.00001 -0.00004 0.00005 -0.00002 -0.00015 0.00016 -0.00014 0.00009 0.00004 0.00015 0.00013 -0.00019 -0.00019 0.00012 -0.00001 -0.00020 -0.00004 0.00011 0.00014 -0.00005 0.00004 -0.00006 -0.00002 0.00008 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00203 -0.00215 -0.00222 -0.00405 -0.00417 -0.00424 -0.00196 -0.00096 0.00004 0.00105 0.00094 0.00088 0.00082 0.00110 0.00104 0.00098 0.00103 0.00097 0.00092 0.00053 0.00050 0.00041 0.00058 0.00056 0.00046 0.00068 0.00065 0.00055 0.00272 0.00258 0.00175 0.00161 -0.00164 -0.00268 -0.00067 -0.00171 0.00014 0.00017 0.00002 0.00004 -0.00103 -0.00089 -0.00090 -0.00076 0.00006 0.00026 -0.00006 0.00014 0.00058 -0.00010 0.00055 -0.00013 -0.00012 -0.00020 -0.00010 -0.00017 -0.00078 -0.00008 0.00025 0.00094 -0.00009 -0.00024 -0.00029 -0.00045 0.00010 0.00009 0.00018 0.00018 0.00001 0.00001 0.00016 0.00016 0.00011 0.00010 0.00010 0.00008 0.00026 -0.00002 -0.00022 0.00040 -0.00038 0.00011 0.00045 0.00002 0.00051 0.00025 0.00034 0.00016 0.00107 0.00022 0.00024 0.00012 0.00021 0.00022 0.00034 0.00035 0.00003 0.00034 -0.00001 0.00034 0.00012 0.00009 0.00047 -0.00007 -0.00028 0.00017 0.00001 -0.00016 -0.00012 0.00023 -0.00016 -0.00055 -0.00019 0.00072 0.00030 0.00001 -0.00031 0.00020 0.00006 -0.00025 0.00022 0.00033 -0.00054 0.00022 0.00027 -0.00049 -0.00044 -0.00034 0.00048 0.00029 -0.00003 0.00005 0.00002 0.00016 -0.00025 -0.00012 0.00017 0.00002 0.00039 -0.00019 -0.00017 0.00003 0.00007 -0.00010 0.00004 0.00003 -0.00007 -0.00007 -0.00001 0.00007 -0.00007 0.00000 0.00007 0.00113 0.00116 0.00142 0.00336 0.00339 0.00365 0.00061 0.00304 -0.00161 0.00082 -0.00061 -0.00074 -0.00058 -0.00055 -0.00068 -0.00053 -0.00066 -0.00080 -0.00064 0.00021 0.00024 0.00027 0.00006 0.00009 0.00012 -0.00006 -0.00003 0.00000 -0.00289 0.00048 -0.00525 -0.00189 -0.00037 0.00042 0.00200 0.00279 0.00241 0.00092 0.00183 0.00034 0.00276 -0.00062 0.00333 -0.00004 -0.00030 0.00000 -0.00087 -0.00057 0.00479 -0.00163 0.00626 -0.00016 -0.00016 0.00003 -0.00162 -0.00143 -0.00692 -0.00029 -0.00770 -0.00107 0.00009 0.00018 -0.00023 -0.00014 -0.00005 0.00021 -0.00025 0.00001 0.00009 -0.00017 0.00000 -0.00026 0.00033 0.00021 0.00023 0.00006 0.00031 0.00007 -0.00008 0.00031 -0.00019 -0.00009 0.00025 -0.00007 0.00036 0.00014 0.00007 0.00013 0.00076 0.00013 0.00018 0.00006 0.00010 0.00015 0.00023 0.00024 0.00001 0.00021 0.00000 0.00020 0.00007 0.00005 0.00048 -0.00017 -0.00029 -0.00002 0.00019 -0.00009 -0.00002 0.00013 -0.00021 -0.00034 -0.00027 0.00056 0.00015 0.00003 -0.00018 0.00019 0.00002 -0.00021 0.00019 0.00019 -0.00037 0.00007 0.00036 -0.00044 -0.00030 -0.00021 0.00029 0.00010 0.00009 0.00004 -0.00018 0.00013 -0.00014 0.00002 0.00013 0.00006 0.00031 -0.00022 -0.00009 0.00003 0.00004 -0.00007 0.00004 0.00003 -0.00007 -0.00006 0.00000 0.00006 -0.00005 0.00000 0.00005 -0.00090 -0.00099 -0.00080 -0.00069 -0.00078 -0.00059 -0.00136 0.00208 -0.00157 0.00187 0.00033 0.00014 0.00024 0.00055 0.00036 0.00045 0.00037 0.00018 0.00028 0.00074 0.00074 0.00067 0.00064 0.00064 0.00058 0.00062 0.00062 0.00056 -0.00017 0.00306 -0.00351 -0.00028 -0.00202 -0.00226 0.00133 0.00109 0.00255 0.00109 0.00184 0.00038 0.00173 -0.00151 0.00243 -0.00081 -0.00024 0.00027 -0.00093 -0.00043 0.00537 -0.00173 0.00682 -0.00028 -0.00028 -0.00017 -0.00171 -0.00160 -0.00770 -0.00037 -0.00745 -0.00013 0.00000 -0.00006 -0.00052 -0.00059 0.00005 0.00030 -0.00007 0.00018 0.00010 -0.00016 0.00016 -0.00009 3.45341 2.40233 2.41173 2.81721 2.59181 1.94262 2.92412 2.91554 2.08030 2.86227 2.65210 2.68611 2.81354 2.67930 2.84582 2.66851 2.74996 2.08856 2.08959 2.08305 2.08726 2.08529 2.09353 2.66391 2.06816 2.66887 2.06783 2.67787 2.06914 2.06980 2.28885 2.00470 1.98746 1.93873 1.87497 1.88624 1.95136 1.89173 1.91989 2.10936 2.11329 2.06043 2.11664 2.09225 2.07429 2.11475 2.09158 2.07686 2.10981 2.11515 2.05823 2.05893 2.02649 2.19774 1.91699 1.93593 1.93166 1.89110 1.88443 1.90252 1.94424 1.91719 1.94087 1.88840 1.89507 1.87601 2.10767 2.15702 2.01849 2.09594 2.06764 2.11960 2.09597 2.06048 2.12673 2.09312 2.09506 2.09501 2.09752 2.09215 2.09352 -1.40614 2.73789 0.66695 1.65914 -0.48001 -2.55095 -0.06440 3.09343 -3.13027 0.02755 -3.13781 -1.04777 1.06628 -1.04348 1.04656 -3.12257 1.07559 -3.11755 -1.00350 -1.03632 -3.12843 1.08023 3.11554 1.02343 -1.05110 1.01282 -1.07929 3.12936 0.03191 -3.11023 -3.12543 0.01561 -0.01847 3.11579 3.13892 -0.01001 0.00352 -3.13774 3.14109 -0.00016 3.12831 -0.01274 -0.00931 3.13283 0.00087 -3.14062 3.13854 -0.00295 -3.13625 0.00283 0.00501 -3.13910 -0.00056 3.14094 3.14136 -0.00032 -0.00912 3.13507 3.13969 0.00069 -0.00085 3.14113 3.14063 -0.00057 0.00058 -3.14128 -3.14092 0.00041 0.00013 -3.14120 3.14133 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000049 0.009102 0.002196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.633462e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 11 11 11 12 12 12 14 14 15 15 16 16 17 10 9 13 5 6 19 11 12 18 9 10 8 9 14 13 15 13 20 21 22 23 24 25 16 26 17 27 17 28 29 1.8273 1.2711 1.2761 1.4908 1.3714 1.028 1.5474 1.5427 1.1009 1.5147 1.4033 1.4215 1.4887 1.4178 1.5059 1.412 1.4548 1.1052 1.1057 1.1023 1.1045 1.1034 1.1077 1.4096 1.0944 1.4122 1.0943 1.417 1.0949 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 5 5 6 4 4 4 11 11 12 4 4 9 8 8 9 7 7 13 2 2 6 1 1 6 5 5 5 20 20 21 5 5 5 23 23 24 3 3 8 7 7 16 8 8 17 14 14 17 15 15 16 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 19 19 11 12 18 12 18 18 9 10 10 9 14 14 13 15 15 6 7 7 6 13 13 20 21 22 21 22 22 23 24 25 24 25 25 8 10 10 16 26 26 17 27 27 17 28 28 16 29 29 131.1139 114.8708 113.8898 111.0821 107.417 108.0792 111.8056 108.3806 110.0133 120.8768 121.0978 118.0214 121.266 119.8752 118.8586 121.1551 119.8375 119.0074 120.8719 121.1787 117.9491 117.964 116.0883 125.9466 109.8525 110.9326 110.6594 108.346 107.9651 109.0043 111.4069 109.8396 111.2117 108.1961 108.5721 107.4842 120.7429 123.6005 115.656 120.0872 118.4647 121.4481 120.0882 118.0554 121.8564 119.9302 120.0379 120.032 120.1818 119.8716 119.9466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 6 19 19 19 5 5 19 19 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 4 4 10 10 4 4 9 9 9 9 14 14 8 8 14 14 8 8 9 9 7 7 15 15 7 7 13 13 1 1 6 6 7 7 26 26 8 8 27 27 14 14 28 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 11 12 18 11 12 18 9 10 9 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 7 2 7 1 13 1 13 13 15 13 15 2 6 2 6 16 26 16 26 3 10 3 10 17 27 17 27 3 8 3 8 17 28 17 28 16 29 16 29 15 29 15 -80.5142 156.9266 38.2594 95.1014 -27.4578 -146.125 -3.612 177.121 -179.2616 1.4715 -179.8027 -60.0406 61.0799 -59.8189 59.9431 -178.9364 61.6053 -178.6326 -57.5122 -59.4189 -179.2881 61.8538 178.4708 58.6016 -60.2565 57.9946 -61.8746 179.2672 1.8379 -178.3786 -178.8732 0.9103 -0.9425 178.6515 179.7702 -0.6358 0.0552 -179.8417 179.8658 -0.031 179.1396 -0.6432 -0.6729 179.5443 0.0635 -179.9597 179.8787 -0.1445 -180.0013 0.2613 -0.1037 -179.841 -0.0158 179.9723 180.0852 0.0733 -0.0813 179.6477 180.318 0.047 -0.0491 179.9774 179.9749 0.0013 0.0304 -179.9992 -179.9573 0.0132 0.0021 -179.9683 179.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.5975999999999 AuxInfo=1/0/N:11,12,17,16,15,14,5,8,7,10,6,13,9,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s2s6s7;s1s6;s5;s5;s3s8s10;s7;s8;s14;s15s16;s5;s4;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.063630 0.000000 2.874403 5.345944 0.000000 2.996003 2.865586 4.755778 0.000000 4.461737 2.737659 6.143402 1.497794 0.000000 2.689481 2.394757 3.619271 1.369606 2.556619 0.000000 4.574971 2.363985 3.626608 3.806623 4.491645 2.567063 0.000000 4.049049 3.616464 2.371299 4.280862 5.307653 2.923094 1.405177 0.000000 4.095095 1.212093 4.157332 2.510547 3.025358 1.529176 1.486616 2.521910 0.000000 1.712751 3.582242 2.358610 2.397760 3.805128 1.373070 2.866173 2.513447 2.491104 0.000000 5.042798 3.084909 6.668278 2.481196 1.530829 3.285943 5.038289 5.875532 3.582651 4.438534 0.000000 5.068814 4.170428 7.153958 2.444298 1.531329 3.740179 5.823055 6.550352 4.415364 4.810756 2.535041 0.000000 2.662292 4.146697 1.212835 3.767740 5.076807 2.521092 2.531743 1.506370 2.950205 1.463281 5.648050 6.174241 0.000000 5.973080 2.819633 4.796413 4.952688 5.353680 3.843381 1.401297 2.429060 2.485199 4.265330 5.839478 6.682613 3.815333 0.000000 5.155502 4.780820 2.822773 5.667530 6.674332 4.315891 2.426199 1.396547 3.797697 3.790686 7.229033 7.907415 2.504931 2.801359 0.000000 6.770704 4.214550 5.032186 6.191462 6.713096 4.985989 2.425307 2.800247 3.775730 5.122157 7.203669 8.018472 4.306523 1.400009 2.424540 0.000000 6.427092 5.019046 4.222018 6.489932 7.279048 5.175083 2.799192 2.422881 4.285468 4.932538 7.806627 8.556073 3.796881 2.422644 1.401388 1.396409 0.000000 5.092344 2.120043 6.342702 2.144050 1.126287 2.762643 4.074774 5.104856 2.681197 4.116939 2.180134 2.180722 5.187198 4.698070 6.393411 6.075816 6.803642 0.000000 2.533954 3.876913 4.847688 1.024191 2.140189 2.058183 4.613713 4.855421 3.433706 2.588513 2.959667 2.551796 4.048118 5.845347 6.218284 7.018752 7.176827 3.005178 0.000000 6.110317 3.670695 7.736203 3.440626 2.179625 4.291738 5.846970 6.806314 4.401373 5.501376 1.096431 2.765245 6.687956 6.480330 8.132346 7.865972 8.596829 2.558480 3.901663 0.000000 4.780242 3.956012 6.691837 2.728075 2.199734 3.609221 5.635706 6.272655 4.229603 4.521582 1.094985 2.859818 5.802653 6.581370 7.640059 7.899152 8.360622 3.114307 2.844976 1.766535 0.000000 5.112337 2.516133 6.296169 2.791934 2.179470 3.128915 4.431839 5.319585 3.084765 4.249247 1.099856 3.490994 5.257842 5.147679 6.611372 6.478779 7.109938 2.478285 3.443338 1.763207 1.772615 0.000000 5.044244 4.493547 7.078018 2.679691 2.192050 3.864816 5.857297 6.508048 4.582158 4.824228 3.498967 1.097608 6.130839 6.710064 7.810013 7.979007 8.463462 2.550127 2.726043 3.796719 3.849560 4.345043 0.000000 6.147018 4.576523 8.145575 3.409587 2.172959 4.630234 6.485563 7.356661 5.061657 5.796218 2.820667 1.097814 7.117506 7.184980 8.694267 8.551256 9.223532 2.496182 3.621545 2.606047 3.273332 3.792462 1.764846 0.000000 4.925821 4.933119 7.321660 2.769001 2.201638 4.137981 6.466689 7.043822 5.060548 5.015929 2.788265 1.096347 6.455759 7.450151 8.424316 8.768024 9.197262 3.117508 2.483721 3.067122 2.676931 3.827657 1.771132 1.761109 0.000000 6.588311 2.518173 5.752256 5.074497 5.161432 4.179108 2.161133 3.417693 2.678120 4.887095 5.581543 6.470028 4.690986 1.093685 3.894982 2.170639 3.416878 4.351375 6.048518 6.058740 6.446413 4.891208 6.557095 6.815162 7.322863 0.000000 5.212403 5.734539 2.508552 6.264580 7.409874 4.930828 3.414331 2.154959 4.674642 4.129599 7.967153 8.582011 2.691241 3.896543 1.095256 3.421652 2.175918 7.239135 6.675572 8.926525 8.267170 7.386916 8.449854 9.438995 9.006866 4.990114 0.000000 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74381 1.22404 0.97446 1.00959 1.08901 0.92333 1.79820 1.78932 1.80141 0.22718 0.22783 0.22762 0.87129 0.75895 0.90460 0.81268 0.64238 0.93722 1.13243 0.85920 0.97124 0.85615 1.30800 1.11706 0.98438 0.36857 0.25357 0.32113 1.13244 0.85921 0.97377 0.84179 1.29486 1.13485 0.97567 0.37895 0.22950 0.34253 1.15915 0.83111 0.82015 0.75852 0.95960 0.99696 1.14688 0.09436 0.19601 0.44368 1.17439 0.81418 0.73634 0.54675 0.86003 0.83180 0.88251 0.03220 0.11774 0.02439 1.17436 0.81385 0.76417 0.27392 0.85318 0.92832 0.80263 -0.06474 -0.26614 0.12975 1.17428 0.81371 0.75202 0.46339 0.90237 0.93354 0.80245 -0.16743 -0.19488 0.20051 1.17434 0.81370 0.75624 0.47171 0.93239 0.91147 0.77432 -0.06983 -0.24291 0.20154 1.17451 0.81363 0.79048 0.36558 0.93800 0.84617 0.72981 0.15673 0.15381 0.15219 1.17423 0.81381 0.72718 0.77454 0.89514 0.83686 0.90883 0.30878 0.00552 0.28985 1.17423 0.81430 0.72772 0.67868 0.93502 0.92582 0.86337 0.23990 0.20753 0.12243 1.17421 0.81429 0.72413 0.70184 0.88691 0.92734 0.91366 0.15157 0.23681 0.20355 1.17443 0.81372 0.78584 0.25450 0.92064 0.89049 0.73347 0.14091 0.07036 0.16639 1.17436 0.81396 0.75535 0.54879 0.93001 0.94682 0.74574 0.07025 0.17913 0.21711 1.17436 0.81397 0.75497 0.55198 0.92390 0.95496 0.74703 0.07094 0.16986 0.21457 1.17439 0.81411 0.75659 0.52178 0.92717 0.93640 0.75733 0.03039 0.08950 0.22545 1.17440 0.81409 0.75865 0.52446 0.95074 0.91715 0.74580 0.16093 -0.04493 0.22307 0.50249 0.24299 0.48975 0.20569 0.51287 0.26840 0.51323 0.27851 0.51064 0.23076 0.51211 0.25037 0.51143 0.25751 0.51369 0.27608 0.51237 0.20426 0.50982 0.19955 0.51747 0.24054 0.51720 0.23987 -1.7321 -3.5580 0.1665 3.9607 -82.5848 -117.3617 -108.2104 -7.7398 -0.2835 -2.3791 20.1342 -14.6428 -5.4914 -7.7398 -0.2835 -2.3791 58.0404 -126.7426 18.7331 7.1281 -44.3898 9.7616 9.8005 -20.6484 2.9559 1.5750 -3660.4377 -1947.8994 -366.1679 -12.4311 -54.2410 -76.8915 -187.3073 -86.0909 -175.3806 -941.6005 -782.5335 -375.7799 -42.6970 -44.2344 15.9365 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 0 237.5975999999999 AuxInfo=1/0/N:11,12,17,16,15,14,5,8,7,10,6,13,9,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s2s6s7;s1s6;s5;s5;s3s8s10;s7;s8;s14;s15s16;s5;s4;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.203259 0.000000 3.020439 5.520345 0.000000 3.000925 2.872241 4.824042 0.000000 4.439020 2.842023 6.255707 1.490769 0.000000 2.777238 2.426116 3.707341 1.371366 2.606079 0.000000 4.699690 2.406507 3.704617 3.835782 4.617661 2.573735 0.000000 4.178708 3.690780 2.420934 4.310099 5.414486 2.938954 1.421464 0.000000 4.188090 1.271144 4.249278 2.511369 3.134888 1.514698 1.488669 2.536384 0.000000 1.827288 3.662669 2.408264 2.416163 3.855601 1.403300 2.872773 2.506262 2.502150 0.000000 5.186768 3.203189 6.877231 2.505288 1.547420 3.370146 5.065120 5.930903 3.663761 4.573050 0.000000 4.869961 4.291644 7.166410 2.445200 1.542677 3.765547 5.991286 6.662306 4.537273 4.789554 2.558872 0.000000 2.791690 4.244304 1.276113 3.785017 5.145388 2.546102 2.550140 1.505906 2.973236 1.454816 5.767832 6.182793 0.000000 6.117443 2.835256 4.877560 5.010237 5.520440 3.868560 1.417755 2.457289 2.502696 4.290473 5.826524 6.944747 3.845758 0.000000 5.306182 4.857685 2.846326 5.721894 6.806856 4.350861 2.451885 1.412047 3.824559 3.799870 7.269639 8.066203 2.514740 2.830221 0.000000 6.932862 4.244278 5.098796 6.263694 6.889553 5.023328 2.449599 2.832467 3.801282 5.151067 7.183322 8.298685 4.338217 1.409553 2.452359 0.000000 6.588697 5.078559 4.258101 6.560798 7.442544 5.215931 2.827283 2.446948 4.315735 4.953159 7.813335 8.790976 3.817079 2.446974 1.412191 1.416961 0.000000 5.064349 2.253513 6.488209 2.110246 1.100945 2.817876 4.311817 5.303077 2.861238 4.175605 2.163560 2.180471 5.298314 5.012490 6.636966 6.405874 7.106090 0.000000 2.412715 3.891232 4.816713 1.027951 2.137307 2.019684 4.593300 4.813833 3.405318 2.526216 3.056617 2.507531 3.980820 5.863007 6.200231 7.042846 7.184991 2.952120 0.000000 6.233454 3.768036 7.944165 3.457402 2.185725 4.363840 5.884866 6.871017 4.482800 5.625686 1.105153 2.804259 6.806653 6.482602 8.186081 7.861873 8.620045 2.508299 3.995603 0.000000 4.968082 4.094112 6.922389 2.776769 2.199895 3.716870 5.643777 6.313190 4.311260 4.686704 1.105669 2.822041 5.936211 6.533548 7.652604 7.833507 8.324497 3.091530 2.985523 1.792509 0.000000 5.312757 2.631214 6.534728 2.779306 2.193871 3.192851 4.392718 5.337044 3.131607 4.390905 1.102269 3.516545 5.384316 5.027370 6.597129 6.348339 7.030227 2.492388 3.503810 1.785447 1.797566 0.000000 4.791007 4.577359 7.062321 2.704470 2.200798 3.891514 6.078763 6.664669 4.708583 4.786402 3.525415 1.104482 6.137206 7.059074 8.038879 8.366234 8.796882 2.528706 2.676035 3.812077 3.843670 4.369091 0.000000 5.965123 4.744302 8.199043 3.411538 2.180084 4.680308 6.712710 7.522304 5.233418 5.804753 2.792398 1.103405 7.166950 7.521783 8.913429 8.911038 9.531125 2.529286 3.582501 2.583727 3.153269 3.798799 1.788437 0.000000 4.624707 5.019974 7.217963 2.722958 2.200794 4.090787 6.513706 7.025824 5.098263 4.904781 2.828443 1.107727 6.352319 7.578792 8.435994 8.899076 9.276360 3.107488 2.401591 3.177163 2.640704 3.841675 1.796185 1.782977 0.000000 6.707880 2.484972 5.831460 5.114390 5.322867 4.184431 2.164909 3.438819 2.679751 4.901282 5.534575 6.755029 4.713005 1.094418 3.924367 2.189580 3.448986 4.673453 6.063220 6.028197 6.363740 4.718787 6.929681 7.185259 7.482975 0.000000 5.340843 5.808720 2.483895 6.297714 7.510639 4.950704 3.431025 2.155155 4.689449 4.117891 8.006237 8.684935 2.680076 3.924128 1.094251 3.455768 2.196100 7.440448 6.628125 8.977789 8.282385 7.388300 8.613935 9.598379 8.959870 5.018038 0.000000 8.012775 4.903187 6.170296 7.179756 7.669626 5.997478 3.442249 3.927370 4.676454 6.218719 7.892642 9.092875 5.433083 2.175032 3.443582 1.094908 2.181638 7.097119 8.009164 8.473802 8.603568 7.014922 9.177521 9.622144 9.750527 2.528660 4.364161 0.000000 7.481257 6.151064 4.912862 7.636482 8.537310 6.282978 3.922547 3.438164 5.410974 5.927727 8.891278 9.879795 4.689586 3.438661 2.175913 2.181013 1.095263 8.194649 8.230825 9.693805 9.386108 8.086470 9.866397 10.624226 10.355993 4.357013 2.535314 2.511692 0.000000 0.6197157 0.3160096 0.2167246 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7622 LenP2D= 24968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.43D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1166.50009241405 -1166.41197742709 0.088114986958 -1166.71982109376 -0.307843666669 -1166.78840326843 -0.068582174672 -1166.82571921459 -0.037315946166 -1166.83049302340 -0.004773808810 -1166.83292488311 -0.002431859703 -1166.83306068722 -0.000135804115 -1166.83308456265 -0.000023875425 -1166.83308720281 -0.000002640167 -1166.83297019398 0.000117008833 -1166.83297017176 0.000000022217 -1166.83297027826 -0.000000106497 -1166.83297043562 -0.000000157357 -1166.83297054309 -0.000000107468 -1166.83297054833 -0.000000005242 -1166.83297054857 -0.000000000244 -1166.83297054862 -0.000000000045 -1166.83297054863 -0.000000000015 -1166.83297055 19 1.163048985318e+03 -5.304868849719e+03 1.693014186242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.81466785e-01 -1.39982905e+00 6.55037684e-02 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 17 8 8 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 1 -0.032995910 0.041833716 0.010231640 -0.029050913 -0.067768313 -0.031556716 0.037798563 0.077100608 0.010553381 -0.003146501 -0.014674059 -0.006706836 0.002896992 -0.003861942 0.008978155 -0.002464418 -0.015483895 0.000998967 -0.005651462 -0.001002143 -0.000926983 -0.007127072 0.007294269 0.001623995 0.025223871 0.066874640 0.030867871 0.032669598 -0.016501964 -0.005257234 0.004473928 -0.005313025 -0.008268094 -0.002794682 -0.003909832 0.004302932 -0.028192071 -0.075206290 -0.011402558 -0.001445365 -0.011184727 -0.003161946 0.008742952 0.009422327 0.002148996 0.002003785 -0.012523781 -0.002087444 0.010695994 0.005672292 0.002231974 -0.008605206 0.014102473 -0.003386873 0.002228329 0.002548714 0.000860011 -0.003917812 -0.005099647 -0.000107243 -0.003675800 0.006927190 0.001316779 0.002321346 -0.000109562 -0.000239552 0.002675514 0.000110925 0.004516951 -0.001628035 -0.003648246 -0.002137515 -0.002730040 0.006789758 -0.003099191 -0.001473694 0.000109778 -0.000281677 -0.001864352 0.000279450 -0.000335785 0.001980907 -0.002729859 -0.000098346 0.003051553 -0.000048854 0.000422344 0.077100608 0.019463460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1166.85348903988 -1166.85373065145 -0.000241611572 -1166.85372377167 0.000006879774 -1166.85373184208 -0.000008070401 -1166.85385244858 -0.000120606505 -1166.85384545052 0.000006998058 -1166.85385274737 -0.000007296845 -1166.85385281941 -0.000000072048 -1166.85385294908 -0.000000129669 -1166.85385295080 -0.000000001716 -1166.85385295096 -0.000000000157 -1166.85385295099 -0.000000000039 -1166.85385295098 0.000000000014 -1166.85385295 13 1.162100406795e+03 -5.266280231092e+03 1.674257001950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 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 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 -100.715125 -18.782060 -18.750964 -14.050800 -10.021200 -9.994146 -9.992478 -9.969017 -9.956812 -9.941417 -9.940050 -9.932110 -9.930337 -9.929854 -9.925039 -9.905151 -9.894736 -9.193799 -7.019347 -7.005868 -7.005721 -0.978349 -0.944338 -0.891165 -0.810252 -0.795880 -0.747401 -0.724027 -0.705382 -0.679545 -0.636149 -0.631868 -0.592375 -0.576999 -0.559144 -0.528804 -0.510461 -0.489336 -0.458642 -0.438768 -0.436478 -0.418449 -0.412981 -0.407245 -0.399749 -0.395575 -0.381946 -0.376556 -0.365296 -0.362410 -0.357451 -0.349819 -0.343737 -0.337243 -0.325510 -0.320825 -0.315144 -0.307362 -0.283157 -0.279878 -0.253432 -0.246801 -0.232971 -0.208730 -0.200204 -0.145990 -0.077885 -0.053189 -0.025783 -0.010017 0.034045 0.057581 0.084202 0.092456 0.100668 0.107787 0.110388 0.119262 0.121574 0.125347 0.136084 0.142882 0.149610 0.162988 0.170449 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22.698747 22.730417 22.770320 31.509257 41.529102 41.566633 217.743920 137.016920 29.116587 29.117239 22.045409 15.954736 15.954824 15.954710 15.953751 15.960543 15.951856 15.952249 15.955697 15.955273 15.954367 15.953859 15.956304 15.956531 21.398627 20.479922 20.498017 20.497599 2.576966 2.578440 1.921330 1.654138 2.284554 1.987092 1.551394 1.690533 1.803037 1.524911 1.766400 1.580713 1.605941 1.482072 1.467075 1.648801 1.273838 1.698666 1.451556 1.353204 1.159994 1.453627 1.261017 1.376615 1.747401 1.605092 1.751297 1.978485 1.583707 1.067182 1.289936 1.163428 1.567036 1.256280 1.614512 1.208741 1.653901 2.040726 2.398025 1.411483 1.331922 2.390157 2.415087 1.838870 1.975170 1.576457 1.583486 2.782160 1.981588 1.856143 1.319842 1.425758 1.472434 1.438790 1.275376 1.273892 1.167841 2.016738 1.345746 1.165391 1.090986 1.334664 1.041694 1.547219 1.156270 1.363095 1.880366 1.543464 1.278871 1.238628 1.565302 1.280253 1.387830 1.802612 1.481121 1.455277 1.770756 1.716378 1.560464 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2018-02-20T01:25:16.000+01:00 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 Cl O O 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 H 0.037104 -0.171721 -0.163558 -0.406411 -0.020340 0.590686 0.320035 0.277029 -0.120916 -0.734740 -0.688995 -0.734313 0.049256 -0.381525 -0.376536 -0.233098 -0.224367 0.254518 0.304561 0.218731 0.208262 0.258597 0.237517 0.231060 0.210231 0.283376 0.290636 0.241993 0.242927 0.00000 -9.99415 -9.99248 -9.96902 -9.95681 -9.94142 -9.94005 -9.93211 -9.93034 -9.92985 -9.92504 -9.90515 -9.89474 -9.19380 -7.01935 -7.00587 -7.00572 -0.97835 -0.94434 -0.89116 -0.81025 -0.79588 -0.74740 -0.72403 -0.70538 -0.67954 -0.63615 -0.63187 -0.59238 -0.57700 -0.55914 -0.52880 -0.51046 -0.48934 -0.45864 -0.43877 -0.43648 -0.41845 -0.41298 -0.40724 -0.39975 -0.39558 -0.38195 -0.37656 -0.36530 -0.36241 -0.35745 -0.34982 -0.34374 -0.33724 -0.32551 -0.32083 -0.31514 -0.30736 -0.28316 -0.27988 -0.25343 -0.24680 -0.23297 -0.20873 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0.38593 0.43509 0.33211 0.04093 -0.42881 -0.37060 0.10061 -1.17157 -0.25506 1.06813 0.46140 -0.11315 0.29157 0.09193 0.25169 -0.19963 0.90977 -0.01181 -1.08062 0.47407 -0.66614 -1.80611 -1.37157 -1.27266 0.78950 -1.37845 0.81313 1.69282 -0.69100 1.12905 -2.52805 0.57456 0.14292 -0.09381 -0.00104 -0.02377 0.05558 -0.07229 -0.05016 -0.06932 -0.02934 -0.06716 0.05518 0.00997 -0.04302 -0.00450 0.02635 0.03113 0.10750 0.00184 -0.03532 -0.00831 0.00507 0.00453 -0.01506 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74384 1.22401 0.97486 1.00985 1.09029 0.92949 1.79605 1.78959 1.80158 0.22768 0.22834 0.22791 0.83957 0.75540 0.90302 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0.81398 0.75622 0.55990 0.92809 0.93924 0.74045 0.06659 0.18235 0.21385 1.17438 0.81398 0.75596 0.56193 0.91677 0.95059 0.74412 0.06895 0.17473 0.21256 1.17442 0.81413 0.75634 0.53566 0.92528 0.92360 0.75485 0.03323 0.08448 0.23007 1.17444 0.81412 0.75891 0.53783 0.94990 0.90439 0.74070 0.15483 -0.03420 0.22114 0.51196 0.22238 0.48757 0.20317 0.50940 0.27477 0.50920 0.28664 0.50977 0.23869 0.50933 0.25415 0.50885 0.26109 0.50913 0.28393 0.51062 0.20023 0.50878 0.19453 0.51486 0.24447 0.51474 0.24383 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 Cl O O 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 H -0.019011 -0.211418 -0.199323 -0.399760 -0.037681 0.606064 0.335959 0.295243 -0.131533 -0.642955 -0.667031 -0.716678 0.003339 -0.375066 -0.373974 -0.232042 -0.222056 0.265666 0.309257 0.215835 0.204155 0.251543 0.236519 0.230063 0.206944 0.289153 0.296693 0.240667 0.241429 0.00000 -6.46882606e-01 -1.42862685e+00 -3.61126408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6442 -3.6312 -0.9179 4.0904 -80.1682 -119.8836 -108.6602 -7.5232 -1.6644 -3.1172 22.7358 -16.9796 -5.7562 -7.5232 -1.6644 -3.1172 60.8629 -116.4527 -2.6066 9.6881 -44.9112 -5.5418 8.4511 -24.2498 -14.5200 0.6584 -3758.7591 -1959.8641 -390.3380 13.8791 -56.0120 -65.2804 -265.0722 -57.0619 -241.5074 -966.2281 -817.4883 -381.3942 -60.1462 -45.8800 15.0800 0 -1166.853853 9.995E-9 1.039E-4 16.9035386,-12.623915,-4.2796235,-5.5933249,-1.237432,-2.3175298 C01 [X(C13H12Cl1N1O2)] -0.6468826 -1.4286268 -0.3611264 @ -0.000098715 0.000080993 0.000039769 -0.000106517 -0.000175339 0.000001928 0.000058011 0.000253151 -0.000131883 -0.000054194 -0.000115364 0.000108122 0.000001358 0.000074128 -0.000015419 0.000355638 0.000059603 -0.000339310 0.000116410 0.000109448 0.000108169 -0.000141868 -0.000046011 -0.000181516 -0.000099019 0.000146246 -0.000005794 -0.000167988 0.000039089 -0.000002404 0.000041058 -0.000010600 -0.000026456 -0.000066371 -0.000055170 0.000049312 0.000199877 -0.000385630 0.000367057 -0.000058617 -0.000022023 0.000055652 -0.000004686 0.000022309 0.000033232 0.000046377 -0.000008795 -0.000034467 0.000030174 -0.000018736 0.000001929 0.000000684 -0.000044802 0.000025463 -0.000021022 0.000057473 -0.000013119 -0.000016147 0.000003606 0.000012207 -0.000011994 0.000025255 -0.000007895 -0.000027771 0.000003179 -0.000000954 0.000028521 0.000006268 -0.000010896 -0.000018690 -0.000010218 0.000001323 -0.000000410 0.000030616 -0.000025789 0.000004136 0.000002857 -0.000013377 0.000011088 -0.000000561 -0.000025355 -0.000002354 -0.000014040 0.000019720 0.000003031 -0.000006934 0.000010751 237.5975999999999 AuxInfo=1/0/N:11,12,17,16,15,14,5,8,7,10,6,13,9,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s2s6s7;s1s6;s5;s5;s3s8s10;s7;s8;s14;s15s16;s5;s4;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000260182 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.5975999999999 0 1 AuxInfo=1/0/N:11,12,17,16,15,14,5,8,7,10,6,13,9,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s2s6s7;s1s6;s5;s5;s3s8s10;s7;s8;s14;s15s16;s5;s4;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17579.inp" -scrdir="/scratch/" chk=000260182-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260182 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 35 16 16 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 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000381 0.000111 0.033971 0.010162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.172276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.0689654232 202 468 202 65 65 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 29 29 29 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 0 237.5975999999999 AuxInfo=1/0/N:11,12,17,16,15,14,5,8,7,10,6,13,9,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s2s6s7;s1s6;s5;s5;s3s8s10;s7;s8;s14;s15s16;s5;s4;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.203259 0.000000 3.020438 5.520345 0.000000 3.000924 2.872241 4.824042 0.000000 4.439020 2.842023 6.255707 1.490770 0.000000 2.777238 2.426117 3.707341 1.371366 2.606080 0.000000 4.699690 2.406508 3.704617 3.835782 4.617661 2.573735 0.000000 4.178707 3.690781 2.420934 4.310098 5.414487 2.938954 1.421465 0.000000 4.188090 1.271145 4.249278 2.511368 3.134888 1.514698 1.488669 2.536385 0.000000 1.827287 3.662669 2.408264 2.416162 3.855602 1.403299 2.872774 2.506262 2.502151 0.000000 5.186768 3.203189 6.877231 2.505288 1.547419 3.370146 5.065120 5.930903 3.663761 4.573050 0.000000 4.869961 4.291644 7.166410 2.445201 1.542677 3.765547 5.991286 6.662306 4.537272 4.789554 2.558872 0.000000 2.791689 4.244304 1.276114 3.785016 5.145388 2.546101 2.550140 1.505906 2.973236 1.454816 5.767832 6.182793 0.000000 6.117443 2.835256 4.877560 5.010237 5.520440 3.868560 1.417754 2.457289 2.502697 4.290473 5.826525 6.944747 3.845758 0.000000 5.306182 4.857685 2.846326 5.721894 6.806857 4.350862 2.451886 1.412047 3.824559 3.799870 7.269640 8.066203 2.514741 2.830220 0.000000 6.932862 4.244279 5.098795 6.263693 6.889553 5.023327 2.449599 2.832467 3.801282 5.151067 7.183322 8.298685 4.338217 1.409553 2.452358 0.000000 6.588697 5.078559 4.258101 6.560798 7.442545 5.215931 2.827283 2.446948 4.315735 4.953160 7.813336 8.790976 3.817079 2.446974 1.412191 1.416961 0.000000 5.064348 2.253513 6.488209 2.110246 1.100945 2.817876 4.311817 5.303078 2.861238 4.175605 2.163559 2.180471 5.298313 5.012490 6.636967 6.405874 7.106091 0.000000 2.412715 3.891232 4.816713 1.027951 2.137308 2.019684 4.593300 4.813832 3.405318 2.526215 3.056617 2.507532 3.980820 5.863007 6.200231 7.042846 7.184991 2.952120 0.000000 6.233454 3.768036 7.944164 3.457402 2.185724 4.363840 5.884866 6.871017 4.482799 5.625686 1.105152 2.804259 6.806652 6.482602 8.186081 7.861873 8.620045 2.508298 3.995603 0.000000 4.968082 4.094113 6.922389 2.776769 2.199895 3.716870 5.643778 6.313190 4.311260 4.686704 1.105670 2.822041 5.936211 6.533548 7.652604 7.833507 8.324497 3.091530 2.985523 1.792509 0.000000 5.312757 2.631214 6.534727 2.779306 2.193870 3.192851 4.392718 5.337044 3.131607 4.390904 1.102270 3.516545 5.384315 5.027370 6.597129 6.348339 7.030227 2.492387 3.503809 1.785447 1.797566 0.000000 4.791007 4.577360 7.062321 2.704471 2.200799 3.891515 6.078764 6.664670 4.708583 4.786402 3.525415 1.104482 6.137205 7.059075 8.038879 8.366235 8.796883 2.528706 2.676036 3.812077 3.843670 4.369091 0.000000 5.965122 4.744302 8.199042 3.411538 2.180083 4.680308 6.712710 7.522304 5.233418 5.804752 2.792398 1.103405 7.166949 7.521784 8.913429 8.911038 9.531125 2.529286 3.582501 2.583728 3.153270 3.798799 1.788437 0.000000 4.624707 5.019974 7.217962 2.722959 2.200795 4.090787 6.513707 7.025824 5.098263 4.904781 2.828444 1.107727 6.352319 7.578793 8.435994 8.899076 9.276360 3.107488 2.401591 3.177164 2.640705 3.841675 1.796185 1.782977 0.000000 6.707880 2.484972 5.831460 5.114390 5.322867 4.184431 2.164909 3.438820 2.679752 4.901282 5.534576 6.755029 4.713004 1.094418 3.924367 2.189580 3.448987 4.673453 6.063220 6.028197 6.363740 4.718788 6.929682 7.185260 7.482976 0.000000 5.340843 5.808720 2.483895 6.297714 7.510639 4.950704 3.431025 2.155155 4.689450 4.117892 8.006238 8.684936 2.680077 3.924127 1.094251 3.455768 2.196100 7.440448 6.628125 8.977789 8.282386 7.388300 8.613936 9.598379 8.959871 5.018038 0.000000 8.012775 4.903187 6.170297 7.179756 7.669627 5.997479 3.442249 3.927371 4.676455 6.218719 7.892642 9.092876 5.433083 2.175032 3.443582 1.094909 2.181638 7.097119 8.009165 8.473802 8.603568 7.014922 9.177522 9.622144 9.750528 2.528660 4.364161 0.000000 7.481257 6.151064 4.912863 7.636482 8.537310 6.282978 3.922546 3.438164 5.410974 5.927728 8.891279 9.879795 4.689586 3.438660 2.175913 2.181013 1.095263 8.194649 8.230825 9.693804 9.386108 8.086469 9.866398 10.624226 10.355993 4.357013 2.535314 2.511692 0.000000 C13H12ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:11,12,17,16,15,14,5,8,7,10,6,13,9,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s2s6s7;s1s6;s5;s5;s3s8s10;s7;s8;s14;s15s16;s5;s4;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6197157 0.3160096 0.2167246 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= 8515 NPrTT= 43170 LenC2= 7622 LenP2D= 24968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.43D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1166.52274365781 -1165.76690911910 0.755834538710 -1166.44195650559 -0.675047386490 -1165.24741406694 1.194542438652 -1166.82043116406 -1.573017097119 -1166.83268180561 -0.012250641555 -1166.85167492579 -0.018993120182 -1166.85268694820 -0.001012022410 -1166.85344685966 -0.000759911460 -1166.85351377562 -0.000066915958 -1166.85355463685 -0.000040861230 -1166.85356795068 -0.000013313826 -1166.85357113267 -0.000003181989 -1166.85381977174 -0.000248639071 -1166.85381962219 0.000000149549 -1166.85381960172 0.000000020465 -1166.85381990687 -0.000000305151 -1166.85382019325 -0.000000286379 -1166.85382020101 -0.000000007755 -1166.85382020183 -0.000000000823 -1166.85382020187 -0.000000000036 -1166.85382020186 0.000000000005 -1166.85382020190 -0.000000000033 -1166.85382020 23 1.162100690545e+03 -5.266280917964e+03 1.674257441794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388108. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 1.04D+03 1.96D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 3.88D+02 2.81D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 1.05D+00 2.06D-01. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 6.59D-04 2.38D-03. 66 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 1.61D-07 4.24D-05. 14 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 2.05D-11 4.11D-07. 2 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 3.87D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.96D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.490 -9.117 202.016 -2.063 2.960 79.042 548.574 -148.755 592.286 -14.169 24.498 120.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1718.100S 2018-02-20T01:32:32.000+01:00 -100.71512 -18.78206 -18.75096 -14.05079 -10.02120 -9.99414 -9.99247 -9.96900 -9.95681 -9.94141 -9.94004 -9.93210 -9.93033 -9.92985 -9.92503 -9.90515 -9.89474 -9.19380 -7.01935 -7.00586 -7.00572 -0.97835 -0.94433 -0.89116 -0.81025 -0.79588 -0.74740 -0.72402 -0.70538 -0.67954 -0.63615 -0.63187 -0.59237 -0.57700 -0.55914 -0.52880 -0.51046 -0.48933 -0.45864 -0.43877 -0.43647 -0.41844 -0.41298 -0.40724 -0.39975 -0.39557 -0.38194 -0.37655 -0.36529 -0.36241 -0.35745 -0.34982 -0.34374 -0.33724 -0.32551 -0.32082 -0.31514 -0.30736 -0.28316 -0.27988 -0.25343 -0.24680 -0.23297 -0.20873 -0.20020 -0.14599 -0.07788 -0.05318 -0.02578 -0.01001 0.03405 0.05759 0.08420 0.09247 0.10068 0.10779 0.11039 0.11927 0.12158 0.12536 0.13608 0.14289 0.14961 0.16299 0.17045 0.17453 0.18087 0.18153 0.18940 0.19744 0.20143 0.21560 0.22527 0.23867 0.24995 0.25427 0.26243 0.26472 0.27382 0.27884 0.28520 0.29582 0.29841 0.30948 0.31261 0.32139 0.32498 0.33509 0.34074 0.34214 0.35266 0.35870 0.36464 0.36980 0.37233 0.38582 0.38895 0.39916 0.40081 0.41724 0.42070 0.42441 0.43891 0.44394 0.46231 0.47831 0.48132 0.49484 0.51360 0.52527 0.54226 0.55094 0.57774 0.57798 0.59868 0.60645 0.60963 0.62171 0.64409 0.68719 0.69737 0.70261 0.71237 0.74686 0.76209 0.77903 0.81049 0.82652 0.83724 0.85266 0.86263 0.88077 0.91578 0.92161 0.94566 0.95363 0.97582 0.97963 0.99065 1.01523 1.03536 1.05439 1.06090 1.07318 1.09169 1.10920 1.11449 1.12686 1.13467 1.15953 1.17119 1.20272 1.22548 1.25478 1.27228 1.28879 1.33895 1.46155 1.51850 1.65673 1.74457 5.86994 5.90584 5.93394 8.83944 22.22150 22.44703 22.49469 22.54121 22.56013 22.58201 22.61582 22.62114 22.62562 22.67550 22.69875 22.73043 22.77033 31.50927 41.52911 41.56664 217.74392 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 Cl O O 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 H -0.019015 -0.211374 -0.199321 -0.399697 -0.037734 0.606239 0.336047 0.295294 -0.131728 -0.643046 -0.667058 -0.716683 0.003314 -0.375016 -0.373992 -0.232062 -0.222093 0.265676 0.309226 0.215844 0.204168 0.251555 0.236502 0.230058 0.206934 0.289169 0.296684 0.240670 0.241436 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 Cl O O N C C C C C C C C C C C C C -0.019015 -0.211374 -0.199321 -0.090471 0.227942 0.606239 0.336047 0.295294 -0.131728 -0.643046 0.004510 -0.043188 0.003314 -0.085847 -0.077307 0.008608 0.019343 0.00000 6.48691318e-01 -1.47060097e+00 -8.14810110e-02 2.59489774e+02 -9.11699431e+00 2.02016238e+02 -2.06331274e+00 2.96019823e+00 7.90419912e+01 -7.1236 -6.8149 -0.0030 -0.0023 -0.0015 5.0676 27.3520 54.4438 69.3787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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