Gaussian 09 GINC-KIMIK2030 CBGUSER 000218839 EM64L-G09RevD.01 28-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 231.63779999999986 0 1 AuxInfo=1/0/N:13,12,7,6,10,9,14,8,15,11,1,5,4,3,2/CRV:1.3,2.3,7.3,9.3,10.3,12.2/rA:28ClSONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s4;s2s4;s2s6;s3s7;s3s5;s11;s12;s5;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30816.inp" -scrdir="/scratch/" chk=000218839.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 000218839 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 8 9 10 11 6 7 8 11 14 9 16 17 10 18 19 20 21 22 23 24 25 12 13 26 15 27 15 28 1.7127 1.8532 1.8234 1.4763 1.3571 1.496 1.4957 1.4729 1.3652 1.3601 1.5327 1.1157 1.1094 1.5339 1.1131 1.1123 1.1106 1.1054 1.1035 1.1032 1.1028 1.1018 1.4189 1.387 1.0869 1.406 1.0921 1.4018 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 6 6 7 11 4 4 4 9 9 16 4 4 4 10 10 18 2 2 2 4 4 20 2 2 2 6 6 22 3 3 3 7 7 24 3 3 5 11 11 13 12 12 15 5 5 15 1 1 13 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 11 7 8 8 14 9 16 17 16 17 17 10 18 19 18 19 19 4 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 5 12 12 13 26 26 15 27 27 15 28 28 13 14 14 94.279 117.6535 112.7966 108.0585 112.9233 117.1725 111.2539 106.6024 110.4045 110.4702 111.6383 106.2334 106.6804 114.0533 110.7602 110.3643 109.3815 105.5856 107.0164 108.7331 109.5679 109.1583 113.7537 108.5084 105.4319 109.2771 109.6291 112.5636 112.3402 107.5567 101.5101 108.64 108.6876 113.5012 113.9487 110.027 119.7688 115.8017 124.4295 117.3454 120.0469 122.6077 118.8874 120.9099 120.2027 121.6015 116.4772 121.9214 119.7926 119.6437 120.5637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 11 11 11 10 10 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 14 14 11 11 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 3 3 5 5 11 11 26 26 12 12 27 27 5 5 28 28 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 9 9 9 10 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 4 20 21 6 22 23 7 24 25 5 12 9 16 17 9 16 17 10 18 19 10 18 19 2 20 21 2 20 21 3 12 15 28 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 13 26 13 26 15 27 15 27 1 14 1 14 1 13 1 13 17.0024 -100.7848 140.7718 5.1075 -116.1073 126.2457 178.9982 -61.1229 58.5883 -0.3365 179.7152 -84.7664 154.7336 39.7631 40.7846 -79.7153 165.3142 -147.0666 90.8224 -28.1148 90.0572 -32.0538 -150.991 -34.6418 82.8668 -155.7972 90.8344 -151.657 -30.321 -179.9895 -0.0459 0.0162 -179.9814 -26.4918 92.5583 -145.8464 91.701 -149.2489 -27.6536 -150.3232 -31.2731 90.3222 -179.4911 64.1347 -62.8609 -55.0833 -171.4575 61.5469 60.663 -55.7112 177.2933 179.9819 0.0141 0.0362 -179.9315 0.0035 -179.9944 179.9704 -0.0275 179.9774 -0.0307 -0.0247 179.9672 -179.9868 0.0213 0.0107 -179.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 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= 7750 NPrTT= 38027 LenC2= 6484 LenP2D= 20822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.51D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00376 0.00426 0.00678 0.00849 0.01948 0.02035 0.02056 0.02084 0.02104 0.02138 0.02159 0.02218 0.02257 0.02736 0.03346 0.04017 0.04373 0.04832 0.05416 0.05478 0.05631 0.05699 0.05995 0.06543 0.08657 0.08889 0.09000 0.10165 0.10512 0.10887 0.10973 0.11559 0.12555 0.12922 0.13409 0.15184 0.15933 0.16004 0.16018 0.17476 0.18236 0.21026 0.22080 0.22340 0.22854 0.24038 0.24838 0.25005 0.25577 0.27416 0.28854 0.29724 0.30650 0.31897 0.32081 0.32304 0.32405 0.32580 0.32701 0.33120 0.33275 0.33318 0.33400 0.33434 0.33561 0.33928 0.34585 0.35183 0.35275 0.37128 0.40520 0.43477 0.44363 0.46993 0.50837 0.53124 0.54415 RFO step: Lambda=-3.59191825D-07. 1 2 3 0.00167960 0.00000181 0.00000000 0.00000195 0.00000176 0.00000176 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 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 3.43741 3.76092 3.58680 2.80683 2.61846 2.80173 2.81396 2.73266 2.56392 2.58068 2.96044 2.08884 2.08444 2.89752 2.10141 2.08627 2.07768 2.07623 2.08289 2.08119 2.08574 2.08864 2.68722 2.65500 2.06443 2.67397 2.06655 2.65612 2.06818 1.55135 2.04443 2.00238 1.86711 2.00017 2.06285 1.90441 1.88957 1.92476 1.90264 1.95029 1.89106 1.91713 1.95441 1.89759 1.91623 1.89777 1.87947 1.85955 1.84456 1.88154 1.95058 1.97324 1.94608 1.85083 1.89365 1.90330 1.95047 1.94626 1.91704 1.83670 1.91689 1.90798 1.94940 1.96535 1.88691 2.08500 2.03999 2.15819 2.05798 2.09593 2.12928 2.06685 2.10971 2.10662 2.12320 2.04182 2.11817 2.09392 2.09197 2.09730 0.34962 -1.72766 2.47260 0.13175 -1.96595 2.22961 3.11676 -1.06573 1.00186 -0.00797 3.13216 -1.33560 2.87902 0.81283 0.90370 -1.16487 3.05213 -2.64994 1.49930 -0.57524 1.46271 -0.67123 -2.74577 -0.75740 1.24932 -2.82103 1.48318 -2.79329 -0.58045 3.13981 -0.00022 -0.00073 3.14096 -0.59300 1.46732 -2.66267 1.46737 -2.75550 -0.60230 -2.72613 -0.66581 1.48738 -3.11139 1.09267 -1.03443 -0.95493 -3.03406 1.12202 1.09721 -0.98192 -3.10902 -3.13934 0.00282 0.00072 -3.14031 -0.00027 3.14116 3.14074 -0.00101 3.14030 -0.00062 -0.00114 3.14113 -3.13976 0.00116 0.00173 -3.14053 -0.00008 0.00006 -0.00014 0.00008 0.00002 -0.00002 -0.00010 -0.00003 0.00005 -0.00008 0.00008 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00006 0.00002 0.00003 0.00002 -0.00001 -0.00004 0.00006 -0.00001 -0.00004 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00008 -0.00001 0.00004 0.00006 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00003 0.00005 -0.00008 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00056 0.00003 -0.00063 0.00017 -0.00008 0.00011 -0.00003 0.00006 0.00011 0.00002 -0.00014 -0.00002 0.00000 0.00007 0.00003 -0.00004 -0.00004 0.00004 0.00005 0.00008 -0.00004 -0.00003 0.00004 -0.00007 0.00002 0.00015 0.00005 0.00006 0.00003 0.00005 0.00022 -0.00010 -0.00003 -0.00011 0.00000 0.00008 -0.00010 -0.00037 0.00036 0.00017 -0.00014 0.00009 0.00002 -0.00024 0.00006 -0.00004 0.00010 -0.00001 0.00027 0.00005 0.00010 -0.00033 -0.00005 0.00020 0.00023 0.00008 -0.00006 -0.00010 -0.00031 -0.00002 0.00000 -0.00004 -0.00001 0.00003 0.00004 0.00010 0.00002 -0.00012 0.00004 -0.00009 0.00005 0.00018 -0.00006 -0.00013 0.00019 -0.00012 -0.00007 0.00016 0.00014 -0.00030 0.00009 -0.00016 -0.00028 -0.00024 -0.00040 -0.00020 0.00025 0.00022 0.00025 0.00003 0.00012 -0.00017 -0.00059 -0.00014 -0.00041 -0.00083 -0.00039 0.00066 0.00051 0.00052 0.00088 0.00073 0.00074 0.00020 0.00056 0.00033 -0.00004 0.00033 0.00010 0.00002 -0.00007 0.00001 0.00000 0.00036 0.00071 0.00020 0.00049 0.00085 0.00033 0.00066 0.00102 0.00050 -0.00069 -0.00067 -0.00074 -0.00057 -0.00055 -0.00062 -0.00043 -0.00041 -0.00048 -0.00001 -0.00003 0.00008 0.00006 -0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00004 -0.00020 0.00075 -0.00044 0.00011 0.00000 0.00005 -0.00015 -0.00017 -0.00001 -0.00015 0.00025 -0.00005 -0.00002 -0.00011 -0.00010 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00006 -0.00002 -0.00006 0.00001 0.00006 0.00001 0.00005 0.00004 -0.00014 -0.00039 0.00049 0.00008 -0.00003 0.00005 -0.00036 0.00025 -0.00002 0.00006 -0.00020 0.00029 -0.00035 -0.00031 0.00052 0.00026 -0.00002 -0.00008 -0.00026 -0.00029 0.00002 -0.00012 0.00026 0.00032 0.00029 0.00022 0.00025 -0.00023 -0.00030 -0.00019 0.00003 0.00005 -0.00009 -0.00004 0.00003 0.00001 -0.00002 0.00014 -0.00012 0.00006 0.00008 -0.00014 0.00008 -0.00006 -0.00002 0.00013 0.00003 -0.00016 0.00006 0.00015 -0.00021 0.00031 0.00071 0.00049 -0.00010 -0.00011 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0.00033 -0.00029 -0.00040 -0.00050 0.00000 0.00005 -0.00013 -0.00005 0.00006 0.00006 0.00008 0.00016 -0.00024 0.00011 -0.00001 -0.00009 0.00026 -0.00012 -0.00014 0.00032 -0.00009 -0.00024 0.00022 0.00029 -0.00051 0.00040 0.00055 0.00021 -0.00033 -0.00050 -0.00035 0.00103 0.00100 0.00103 -0.00108 0.00135 -0.00020 -0.00064 -0.00069 -0.00005 -0.00049 -0.00053 0.00214 0.00210 0.00207 0.00184 0.00181 0.00178 -0.00032 -0.00050 -0.00019 0.00015 -0.00004 0.00027 0.00177 -0.00084 -0.00002 0.00052 0.00032 0.00100 -0.00017 0.00059 0.00127 0.00011 0.00102 0.00170 0.00054 -0.00102 -0.00106 -0.00115 -0.00135 -0.00139 -0.00147 -0.00117 -0.00121 -0.00129 -0.00143 -0.00145 0.00111 0.00109 -0.00052 -0.00038 -0.00049 -0.00036 -0.00011 -0.00027 -0.00025 -0.00040 0.00040 0.00056 -0.00015 0.00000 3.43665 3.76171 3.58572 2.80711 2.61839 2.80189 2.81377 2.73255 2.56403 2.58056 2.96056 2.08877 2.08442 2.89748 2.10133 2.08622 2.07763 2.07625 2.08296 2.08129 2.08573 2.08867 2.68724 2.65486 2.06447 2.67419 2.06662 2.65623 2.06825 1.55126 2.04426 2.00277 1.86716 2.00003 2.06291 1.90413 1.88972 1.92437 1.90306 1.95026 1.89120 1.91687 1.95411 1.89786 1.91656 1.89771 1.87949 1.85929 1.84454 1.88161 1.95056 1.97318 1.94635 1.85132 1.89410 1.90364 1.95018 1.94586 1.91654 1.83670 1.91694 1.90785 1.94936 1.96541 1.88697 2.08508 2.04015 2.15795 2.05809 2.09592 2.12918 2.06711 2.10960 2.10648 2.12353 2.04173 2.11793 2.09414 2.09226 2.09679 0.35002 -1.72710 2.47280 0.13142 -1.96646 2.22925 3.11779 -1.06472 1.00289 -0.00906 3.13350 -1.33580 2.87838 0.81215 0.90365 -1.16535 3.05160 -2.64781 1.50141 -0.57316 1.46455 -0.66942 -2.74400 -0.75772 1.24882 -2.82122 1.48333 -2.79332 -0.58017 3.14157 -0.00106 -0.00075 3.14148 -0.59269 1.46831 -2.66284 1.46795 -2.75423 -0.60220 -2.72511 -0.66411 1.48793 -3.11241 1.09161 -1.03558 -0.95629 -3.03545 1.12055 1.09604 -0.98313 -3.11031 -3.14078 0.00136 0.00183 -3.13922 -0.00079 3.14079 3.14025 -0.00136 3.14019 -0.00088 -0.00138 3.14073 -3.13935 0.00172 0.00158 -3.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000030 0.006678 0.001680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.689987e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 8 9 10 11 6 7 8 11 14 9 16 17 10 18 19 20 21 22 23 24 25 12 13 26 15 27 15 28 1.819 1.9902 1.8981 1.4853 1.3856 1.4826 1.4891 1.4461 1.3568 1.3656 1.5666 1.1054 1.103 1.5333 1.112 1.104 1.0995 1.0987 1.1022 1.1013 1.1037 1.1053 1.422 1.405 1.0925 1.415 1.0936 1.4056 1.0944 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 10 6 6 7 11 4 4 4 9 9 16 4 4 4 10 10 18 2 2 2 4 4 20 2 2 2 6 6 22 3 3 3 7 7 24 3 3 5 11 11 13 12 12 15 5 5 15 1 1 13 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 11 7 8 8 14 9 16 17 16 17 17 10 18 19 18 19 19 4 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 5 12 12 13 26 26 15 27 27 15 28 28 13 14 14 88.8861 117.1373 114.7279 106.9773 114.601 118.1926 109.1147 108.2642 110.2804 109.0131 111.7435 108.3497 109.8434 111.9794 108.7236 109.7919 108.7343 107.6855 106.5446 105.6856 107.8041 111.7598 113.0585 111.5019 106.0445 108.4983 109.0513 111.7537 111.5128 109.8381 105.235 109.8299 109.3191 111.6926 112.6063 108.112 119.4617 116.883 123.6553 117.9136 120.0878 121.9985 118.4216 120.8777 120.7006 121.6505 116.9874 121.3621 119.9726 119.861 120.1664 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 9 9 9 8 8 8 11 11 11 10 10 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 14 14 11 11 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 3 3 5 5 11 11 26 26 12 12 27 27 5 5 28 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 9 9 9 10 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 4 20 21 6 22 23 7 24 25 5 12 9 16 17 9 16 17 10 18 19 10 18 19 2 20 21 2 20 21 3 12 15 28 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 13 26 13 26 15 27 15 27 1 14 1 14 1 13 1 20.032 -98.9874 141.6693 7.5488 -112.6409 127.7471 178.5771 -61.0617 57.4025 -0.4569 179.4594 -76.5242 164.9559 46.5719 51.778 -66.7419 174.8741 -151.8306 85.9037 -32.9588 83.8071 -38.4587 -157.3211 -43.3959 71.5806 -161.6329 84.9799 -160.0436 -33.2571 179.8977 -0.0126 -0.0418 179.9638 -33.9766 84.0711 -152.5599 84.0739 -157.8784 -34.5094 -156.1959 -38.1482 85.2208 -178.2692 62.6054 -59.2686 -54.7137 -173.839 64.287 62.8655 -56.2598 -178.1338 -179.8712 0.1613 0.0412 -179.9263 -0.0155 179.9755 179.9513 -0.0577 179.9259 -0.0355 -0.0651 179.9735 -179.8949 0.0665 0.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.63779999999986 AuxInfo=1/0/N:13,12,7,6,10,9,14,8,15,11,1,5,4,3,2/CRV:1.3,2.3,7.3,9.3,10.3,12.2/rA:28ClSONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s4;s2s4;s2s6;s3s7;s3s5;s11;s12;s5;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.001151 0.000000 5.787136 5.549117 0.000000 9.041861 2.683581 3.659020 0.000000 3.972013 7.191006 2.354822 5.093963 0.000000 10.298884 2.676101 4.763250 1.496043 6.393904 0.000000 8.007386 3.443524 2.331563 1.495689 4.204375 2.491829 0.000000 9.552365 1.853230 4.408517 1.472923 5.657497 2.402873 2.474419 0.000000 11.243332 1.823426 5.536695 2.499974 7.392697 1.532732 3.241233 2.695110 0.000000 6.627017 4.631697 1.476317 2.430449 2.722879 3.713678 1.533927 3.209660 4.672500 0.000000 4.430435 6.770338 1.357093 4.825807 1.365194 6.009788 3.624399 5.487786 6.857223 2.425068 0.000000 3.982596 7.765360 2.351845 6.009025 2.463206 7.083554 4.663007 6.673592 7.804327 3.709131 1.418888 0.000000 2.702393 9.023442 3.609158 7.210809 2.829854 8.346221 5.940502 7.826703 9.129425 4.821850 2.396860 1.386980 0.000000 2.696865 8.508319 3.574702 6.443049 1.360065 7.743520 5.557325 6.957947 8.752135 4.082941 2.325808 2.788805 2.438441 0.000000 1.712687 9.348973 4.074568 7.390240 2.410958 8.630156 6.308943 7.943794 9.546752 4.963033 2.718119 2.405113 1.405971 1.401757 0.000000 10.860771 3.176492 5.564670 2.106366 6.922357 1.115702 3.382864 2.780090 2.188641 4.357907 6.721861 7.887594 9.087321 8.241057 9.237666 0.000000 10.163370 3.632244 4.650772 2.150895 6.380173 1.109441 2.615619 3.366358 2.198684 3.806252 5.889897 6.858423 8.130215 7.703524 8.496710 1.779806 0.000000 8.192138 3.177325 2.522601 2.198437 4.579813 3.061280 1.113073 2.627165 3.298349 2.186356 3.819234 4.660447 5.979065 5.884087 6.493160 4.056119 3.292780 0.000000 8.226974 4.059914 2.556534 2.157222 4.597698 2.559775 1.112275 3.385189 3.359448 2.173127 3.853392 4.709632 6.025591 5.906323 6.528237 3.505434 2.201699 1.772387 0.000000 10.031858 2.447438 5.212689 2.115813 6.133136 2.836975 3.376167 1.110612 3.260659 3.871407 6.178813 7.454310 8.526521 7.381215 8.487774 2.767424 3.863389 3.695507 4.239884 0.000000 8.886334 2.455322 4.035810 2.168663 5.124595 3.368315 2.601712 1.105404 3.590639 2.982214 4.984048 6.136250 7.223632 6.364421 7.315580 3.842962 4.212727 2.496806 3.672635 1.798559 0.000000 11.208561 2.423017 5.424104 3.058020 7.501772 2.205631 3.308103 3.406556 1.103454 4.835959 6.779119 7.557195 8.924163 8.846372 9.496762 3.076813 2.428964 3.154300 3.197400 4.169008 4.109880 0.000000 12.291617 2.427622 6.605811 3.400256 8.411225 2.202651 4.296233 3.493604 1.103172 5.690079 7.919714 8.881555 10.204357 9.770797 10.600265 2.393815 2.773363 4.401497 4.345073 3.798171 4.464838 1.780166 0.000000 6.559545 5.286990 2.106293 2.754225 2.689845 3.876880 2.217720 3.756468 5.098614 1.102817 2.714533 4.034819 5.002768 3.973482 4.969126 4.320316 3.823041 3.126250 2.533152 4.197636 3.726171 5.351579 6.021814 0.000000 6.529284 4.613532 2.106110 2.749698 2.650352 4.210066 2.222346 3.027951 5.050796 1.101759 2.697055 4.026565 4.986578 3.935296 4.940960 4.748253 4.545065 2.590617 3.122363 3.566485 2.497286 5.337532 6.051687 1.806181 0.000000 4.875735 7.667384 2.569211 6.115704 3.428153 7.044541 4.665285 6.808507 7.613928 4.042722 2.176936 1.086922 2.174830 3.874210 3.411842 7.946572 6.750176 4.505541 4.564260 7.695804 6.322839 7.219575 8.686446 4.492977 4.495714 0.000000 2.858279 9.873117 4.507941 8.157317 3.921701 9.237153 6.824568 8.777203 9.952186 5.811094 3.403950 2.161606 1.092088 3.427115 2.171233 10.025113 8.970516 6.779743 6.832053 9.524334 8.163716 9.659957 11.030594 6.022823 6.010652 2.533787 0.000000 2.883593 8.998994 4.445257 6.896284 2.094370 8.226267 6.202994 7.336799 9.305758 4.676953 3.308060 3.886359 3.444527 1.097827 2.190328 8.600729 8.250475 6.611081 6.624735 7.609692 6.750174 9.509540 10.283762 4.432921 4.388259 4.971217 4.349588 0.000000 1.9802913 0.1299851 0.1282395 -10.00119 -9.96584 -9.95223 -9.95204 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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 H 1S 2S 17 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 0.74381 1.22405 0.97429 1.00996 1.08708 0.92791 1.78409 1.80234 1.80270 0.22815 0.22704 0.22738 0.69390 0.92185 0.92243 0.54283 0.92944 0.95675 0.74102 1.22740 0.97686 1.00945 1.06832 0.83902 1.80038 1.79684 1.80001 0.21075 0.21128 0.21097 0.72374 0.67913 0.71686 0.61806 0.51379 0.62825 1.13229 0.85937 0.94398 0.89116 0.99569 1.20035 1.25721 0.16107 0.38003 0.42749 1.15948 0.83082 0.84061 0.73666 0.94200 0.95917 1.08596 0.13112 0.12287 0.25559 1.15970 0.83038 0.88294 0.73728 1.03435 0.99332 0.91723 0.08071 0.14585 0.26946 1.17437 0.81420 0.73537 0.60423 0.82017 0.90766 0.89406 0.09670 0.20640 0.11924 1.17434 0.81414 0.73236 0.64748 0.81504 0.87710 0.93640 0.03813 0.13391 0.19270 1.17437 0.81414 0.72642 0.79242 0.88061 0.88666 0.85972 0.21636 0.17391 0.19076 1.17429 0.81423 0.72119 0.75706 0.93289 0.89030 0.85250 0.25058 0.19504 0.14110 1.17447 0.81402 0.75559 0.61426 0.77558 0.85894 0.93615 0.03658 0.11364 0.19580 1.17439 0.81416 0.78570 0.23698 0.81819 0.88566 0.83670 -0.01517 0.11069 0.16998 1.17432 0.81414 0.75315 0.51223 0.91497 0.90326 0.82384 -0.00510 0.20066 0.22090 1.17439 0.81412 0.75987 0.46770 0.94445 0.87995 0.79451 0.04296 0.04012 0.16832 1.17439 0.81414 0.76472 0.48659 0.86076 0.91645 0.81680 0.16098 0.16371 0.19140 1.17431 0.81405 0.75233 0.59117 0.80816 0.92851 0.88522 -0.06572 0.03207 0.19178 0.51123 0.24961 0.51242 0.24932 0.50976 0.26169 0.51172 0.26587 0.51081 0.19945 0.51019 0.22784 0.51228 0.22422 0.50963 0.21673 0.51181 0.24472 0.51405 0.25960 0.51226 0.22431 0.51215 0.22539 0.51156 0.22761 -0.5653 1.9194 -0.7872 2.1502 -109.0774 -97.5766 -106.7736 -2.4205 11.2785 1.1722 -4.6016 6.8992 -2.2977 -2.4205 11.2785 1.1722 -3.0851 -2.0377 -52.7912 8.6021 51.8283 -59.4494 22.1279 1.9173 -10.0256 9.7100 -9846.0194 -499.9257 -445.0588 -199.6025 545.8202 -39.5842 0.0176 250.8473 -15.2129 -1587.3147 -1732.4964 -148.1797 71.8197 82.4634 -24.1604 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 0 231.63779999999986 AuxInfo=1/0/N:13,12,7,6,10,9,14,8,15,11,1,5,4,3,2/CRV:1.3,2.3,7.3,9.3,10.3,12.2/rA:28ClSONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s4;s2s4;s2s6;s3s7;s3s5;s11;s12;s5;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.050901 0.000000 5.948208 5.539378 0.000000 9.204655 2.773267 3.732143 0.000000 4.083565 7.138709 2.368566 5.130541 0.000000 10.513208 2.774970 4.863320 1.482611 6.466493 0.000000 8.193230 3.457135 2.398768 1.489082 4.234093 2.502504 0.000000 9.617541 1.990193 4.442153 1.446059 5.605669 2.353986 2.470076 0.000000 11.325889 1.898050 5.484094 2.484656 7.341507 1.566596 3.153395 2.723342 0.000000 6.765007 4.628823 1.485310 2.473552 2.734062 3.772745 1.533304 3.196857 4.617809 0.000000 4.562632 6.753625 1.385631 4.904207 1.356770 6.125752 3.702467 5.504068 6.826180 2.450226 0.000000 4.105911 7.771936 2.392491 6.117718 2.449782 7.239430 4.781687 6.732970 7.800732 3.745895 1.422018 0.000000 2.807626 9.024269 3.668979 7.320829 2.833873 8.507160 6.063854 7.872937 9.136050 4.872293 2.422115 1.404965 0.000000 2.798271 8.444156 3.606855 6.476228 1.365639 7.818066 5.597632 6.893198 8.704818 4.099298 2.335918 2.790095 2.444732 0.000000 1.818999 9.314510 4.129574 7.463579 2.419714 8.751416 6.396332 7.931158 9.530121 5.001674 2.744176 2.422520 1.415006 1.405560 0.000000 11.143196 3.167773 5.723538 2.108837 7.073333 1.105369 3.418379 2.633693 2.191886 4.485146 6.904197 8.101661 9.311319 8.391718 9.429014 0.000000 10.465001 3.747799 4.822750 2.132724 6.515470 1.103035 2.676784 3.326408 2.225129 3.904696 6.083054 7.107477 8.385522 7.848321 8.702781 1.790590 0.000000 8.409275 3.081150 2.589763 2.166440 4.620022 3.009398 1.112020 2.637254 3.099129 2.177682 3.909467 4.803907 6.130803 5.943784 6.606880 3.992858 3.317412 0.000000 8.454346 4.104295 2.640144 2.119346 4.643886 2.571672 1.104006 3.367355 3.285083 2.158060 3.958553 4.873892 6.195415 5.972322 6.653810 3.559995 2.277140 1.789227 0.000000 10.218384 2.520486 5.337790 2.116293 6.222345 2.714175 3.404880 1.099462 3.227109 3.975735 6.306175 7.605632 8.676013 7.455061 8.597696 2.522030 3.731254 3.715984 4.218402 0.000000 8.877174 2.550523 4.042416 2.131378 4.989358 3.329628 2.607188 1.098694 3.612553 2.912282 4.950133 6.163084 7.224693 6.214043 7.235108 3.702670 4.197605 2.582922 3.674012 1.816994 0.000000 11.154222 2.478913 5.217855 2.961198 7.302291 2.224639 3.104432 3.396067 1.102219 4.633916 6.598153 7.410269 8.789621 8.655877 9.338470 3.094443 2.475915 2.839424 3.022832 4.111147 4.094856 0.000000 12.400672 2.485989 6.565076 3.404646 8.395076 2.220924 4.217385 3.535878 1.101318 5.665431 7.907094 8.883673 10.222094 9.758574 10.607951 2.410149 2.754017 4.198216 4.262827 3.778420 4.498671 1.803243 0.000000 6.696185 5.311473 2.129932 2.770974 2.712859 3.943141 2.195521 3.692992 5.080353 1.103729 2.751065 4.079932 5.059641 3.995488 5.012402 4.493579 3.915371 3.106860 2.494941 4.253670 3.579040 5.192899 6.046717 0.000000 6.646835 4.551325 2.124608 2.758949 2.650221 4.216837 2.208052 2.973207 4.962274 1.105260 2.718058 4.060042 5.028899 3.934737 4.965257 4.795614 4.590612 2.580760 3.100874 3.664047 2.364415 5.115881 5.996956 1.788378 0.000000 4.996066 7.712232 2.612453 6.258210 3.422157 7.236890 4.818206 6.923086 7.637332 4.092315 2.184764 1.092452 2.189523 3.881354 3.431373 8.187548 7.042168 4.686473 4.771392 7.879799 6.425431 7.104475 8.702116 4.550764 4.546670 0.000000 2.951296 9.881244 4.566027 8.277368 3.927387 9.412319 6.959616 8.841296 9.966876 5.862701 3.427179 2.178726 1.093573 3.439000 2.185913 10.260338 9.246845 6.947160 7.020034 9.683200 8.191892 9.537631 11.049773 6.081181 6.056335 2.545112 0.000000 2.951709 8.908775 4.468631 6.898281 2.102197 8.267052 6.213646 7.226239 9.241242 4.681578 3.313594 3.884214 3.445616 1.094432 2.185080 8.720733 8.352611 6.640340 6.655780 7.647779 6.539009 9.305077 10.263291 4.440889 4.371907 4.974971 4.357414 0.000000 1.8152804 0.1281686 0.1265247 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 38027 LenC2= 6469 LenP2D= 20705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.58D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1430.55996553854 -1430.60692583112 -0.046960292585 -1430.73376931297 -0.126843481850 -1430.73754253705 -0.003773224078 -1430.74950322303 -0.011960685975 -1430.75028967547 -0.000786452448 -1430.75036921969 -0.000079544221 -1430.75037735187 -0.000008132172 -1430.75057604906 -0.000198697189 -1430.75057621461 -0.000000165552 -1430.75057620099 0.000000013615 -1430.75057641213 -0.000000211135 -1430.75057642667 -0.000000014546 -1430.75057642777 -0.000000001097 -1430.75057642781 -0.000000000040 -1430.75057642781 0.000000000005 -1430.75057643 16 1.426222504793e+03 -5.613622240410e+03 1.636621433223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.22416849e-01 7.55142965e-01 -3.09711509e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.050039117 -0.011554326 -0.004046688 -0.021270128 -0.009788429 0.041709048 -0.007618496 0.004504104 0.002889332 0.001966779 0.015743393 0.006683752 -0.005387714 0.006547226 0.003452353 0.004765621 -0.009117743 -0.025611303 -0.000040724 -0.006526076 -0.006822671 0.010611085 -0.013937934 -0.023942456 -0.009441178 0.017230996 -0.002993764 -0.000509912 0.012777876 0.005376519 0.012440826 -0.005166077 -0.002159288 -0.006595449 -0.001264851 -0.001124798 0.006819461 0.004712333 0.002994272 -0.003573480 -0.001987176 -0.001312586 -0.031169902 0.002356287 -0.000227941 -0.000702334 0.002867334 0.005445604 0.001544952 -0.004383989 0.002297046 -0.000804432 -0.003492895 -0.000124197 0.000087062 -0.006492933 -0.001231924 0.000934612 0.003502519 0.002770361 0.000200186 0.004399450 -0.003378201 0.002028648 -0.000187775 -0.000317299 0.001259099 -0.000872361 -0.001913032 -0.003806165 -0.002430197 -0.000081837 -0.002458481 -0.002790356 -0.001420069 -0.001577427 0.002744080 0.001495777 0.001231014 0.000691344 0.000448100 0.001027360 0.001916180 0.001145889 0.050039117 0.010506922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1430.76701206143 -1430.76704128445 -0.000029223024 -1430.76703863368 0.000002650769 -1430.76704260320 -0.000003969515 -1430.76704265508 -0.000000051882 -1430.76704266929 -0.000000014208 -1430.76704267069 -0.000000001407 -1430.76704267078 -0.000000000089 -1430.76704267078 0.000000000005 -1430.76704267 9 1.425647211699e+03 -5.585927068665e+03 1.623077960116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -100.713623 -88.061241 -18.806809 -14.022050 -14.018559 -10.008562 -9.977250 -9.959851 -9.956962 -9.950207 -9.945861 -9.942744 -9.936211 -9.935196 -9.924886 -9.192530 -7.661606 -7.018450 -7.004407 -7.004209 -5.684757 -5.680945 -5.670490 -0.992094 -0.883859 -0.875314 -0.801227 -0.745373 -0.725448 -0.697179 -0.673033 -0.663947 -0.612117 -0.589031 -0.561057 -0.538657 -0.527195 -0.499255 -0.476366 -0.454254 -0.449469 -0.437102 -0.425013 -0.416599 -0.412656 -0.389505 -0.385306 -0.374818 -0.369789 -0.360862 -0.351370 -0.340249 -0.329260 -0.319846 -0.311367 -0.304134 -0.282124 -0.281988 -0.279443 -0.269321 -0.232694 -0.214270 -0.195144 -0.180250 -0.077660 -0.053896 -0.024389 -0.009859 0.022287 0.039296 0.070659 0.073358 0.090252 0.099600 0.103677 0.107671 0.117001 0.129410 0.131862 0.138446 0.142777 0.144931 0.155704 0.167172 0.180424 0.184811 0.186967 0.198969 0.210542 0.213691 0.220938 0.224959 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15.958247 15.957613 15.955510 15.958288 15.957259 15.954599 15.957833 21.398250 18.393561 20.479053 20.497873 20.497753 17.455001 17.459808 17.474019 2.474921 1.919196 1.759163 2.475146 1.830271 1.698426 1.957446 1.695174 1.887704 1.613416 1.728952 1.739356 1.830204 1.434806 1.477302 1.458788 1.326995 1.068447 1.614025 1.243657 1.419219 1.250021 1.395632 1.160376 1.342866 1.738431 1.414337 1.342765 1.418552 1.439437 1.446216 1.525945 2.069968 2.039227 2.021709 1.748647 1.719672 1.914392 1.946772 1.859846 1.829842 1.578393 1.787420 2.733438 1.957378 1.946693 2.203337 1.986324 1.176108 1.173424 1.352192 1.388356 1.419928 1.555405 1.498071 1.439025 1.464716 1.377826 1.433595 1.612305 1.255462 1.349643 1.389645 1.473324 1.147581 1.444114 1.404673 1.503435 1.827328 1.230575 1.812624 1.418051 1.378334 1.236034 1.574566 1.234208 1.534604 1.467060 1.328873 1.639393 1.805900 1.758765 1.646003 2.114987 1.797352 1.727258 2.084796 2.325459 2.493571 2.214696 2.186766 1.526884 1.635439 2.142458 2.220540 2.376542 2.104670 1.951296 2.246026 2.345222 2.626345 2.453890 2.785898 3.040455 2.320985 2.539548 2.106327 2.531036 2.339739 3.122204 2.596586 2.704721 2.830320 2.523090 2.524690 2.685159 2.718899 2.594368 2.785205 2.778297 2.948817 2.851685 3.071391 2.959871 3.056576 2.907358 2.876051 3.090506 2.992124 2.621538 2.607044 2.997467 2.613614 2.715765 2.712019 2.634597 2.911472 2.924907 2.722213 2.914658 2.907939 2.967647 3.261091 3.906352 3.569868 5.382947 13.850996 13.887298 13.871709 16.518436 16.516515 16.578960 29.689672 34.864065 57.406287 57.406889 57.402784 57.405021 57.401148 57.397712 57.394111 57.382770 57.386671 57.386235 80.073396 80.070781 105.842602 495.109297 561.925046 1.425647211699D+03 PT1133S 2017-11-28T18:40:02.000+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 Cl S O N N C C C C C C C C C C H H H H H H H H H H H H H -0.006007 0.227876 -0.248622 -0.064294 -0.051225 -0.372397 -0.361610 -0.715385 -0.729170 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0.29538 0.29826 0.31145 0.31879 0.32920 0.33941 0.34311 0.35685 0.35938 0.36349 0.37348 0.37991 0.38464 0.39040 0.39808 0.41068 0.41486 0.44089 0.44454 0.44869 0.47339 0.48063 0.49016 0.51023 0.53509 0.54527 0.57001 0.60008 0.60847 0.61979 0.62441 0.62985 0.67446 0.67891 0.68862 0.70660 0.72423 0.74629 0.76593 0.80575 0.81253 0.83893 0.85841 0.86737 0.87949 0.88706 0.93286 0.93802 0.95960 0.96832 0.98397 1.01647 1.02822 1.06434 1.07380 1.07759 1.09796 1.11481 1.14301 1.15647 1.17333 1.17594 1.20561 1.27031 1.34541 1.35843 1.36732 1.44032 1.49386 1.77725 5.15620 5.17191 5.20116 5.86550 5.89466 5.89777 7.36924 8.80007 22.26659 22.44521 22.46618 22.52761 22.54392 22.55800 22.60481 22.61119 22.63119 22.70392 31.49318 31.51165 41.54528 191.60012 217.70300 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 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 -100.71362 -88.06124 -18.80681 -14.02205 -14.01856 -10.00856 -9.97725 -9.95985 -9.95696 -9.95021 -9.94586 -9.94274 -9.93621 -9.93520 -9.92489 -9.19253 -7.66161 -7.01845 -7.00441 -7.00421 -5.68476 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 0.74384 1.22402 0.97466 1.01028 1.08903 0.93099 1.78292 1.80176 1.80275 0.22882 0.22743 0.22769 0.67142 0.91025 0.91922 0.59156 0.94091 0.97483 0.74107 1.22732 0.97796 1.00904 1.06994 0.87302 1.80145 1.79550 1.79744 0.21113 0.21202 0.21192 0.72939 0.65377 0.67576 0.70850 0.54781 0.62880 1.13233 0.85935 0.94529 0.90129 0.98052 1.19453 1.25787 0.17614 0.38417 0.43151 1.15940 0.83091 0.83713 0.71162 0.94535 0.96393 1.10349 0.11754 0.10415 0.26494 1.15969 0.83039 0.88290 0.73394 1.03338 0.99636 0.91742 0.08977 0.13043 0.27383 1.17438 0.81418 0.73712 0.60957 0.81188 0.91702 0.88906 0.09822 0.21087 0.11425 1.17431 0.81416 0.73203 0.64229 0.81946 0.87534 0.94512 0.02745 0.12667 0.19115 1.17445 0.81412 0.73017 0.77618 0.88568 0.87045 0.83138 0.24440 0.15195 0.18230 1.17438 0.81424 0.71986 0.76434 0.93014 0.87153 0.82548 0.26717 0.19485 0.13629 1.17444 0.81407 0.75106 0.61711 0.78402 0.85534 0.93514 0.03395 0.11527 0.18917 1.17441 0.81418 0.78486 0.24608 0.81076 0.88365 0.83439 -0.01133 0.10635 0.17126 1.17434 0.81416 0.75331 0.52206 0.90329 0.90606 0.81908 -0.00670 0.20063 0.22258 1.17442 0.81415 0.76101 0.48271 0.93715 0.87958 0.78779 0.04777 0.02957 0.17500 1.17440 0.81415 0.76621 0.49146 0.85487 0.92294 0.81168 0.14929 0.16510 0.19270 1.17446 0.81404 0.74856 0.63003 0.76748 0.91433 0.87055 -0.04504 0.00595 0.18846 0.51456 0.24850 0.51495 0.24043 0.50895 0.26001 0.51484 0.26116 0.51346 0.19935 0.51367 0.23366 0.51261 0.22831 0.50975 0.22551 0.51147 0.24999 0.51278 0.26553 0.50948 0.22989 0.51026 0.22383 0.51222 0.22338 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 Cl S O N N C C C C C C C C C C H H H H H H H H H H H H H -0.052354 0.128156 -0.262978 -0.038450 -0.048112 -0.376559 -0.347979 -0.661098 -0.698274 -0.269576 0.185385 -0.308813 -0.089164 -0.342799 -0.068805 0.236938 0.244613 0.231034 0.223999 0.287190 0.252670 0.259080 0.264740 0.238543 0.221685 0.260625 0.265906 0.264397 0.00000 -1.86350523e-01 7.40608835e-01 -5.11515422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4737 1.8824 -1.3001 2.3363 -111.6259 -97.5196 -107.7717 -1.2505 13.3071 1.9281 -5.9869 8.1195 -2.1326 -1.2505 13.3071 1.9281 -21.1344 -0.1163 -62.3456 7.2345 54.8094 -67.7639 21.5797 4.2148 -13.4858 8.4028 -10072.7021 -523.8754 -479.9260 -143.5878 562.8983 -18.3002 2.3800 240.0195 -14.5666 -1610.3109 -1768.2564 -157.6772 85.5252 83.2187 -21.1648 0 -1430.7670427 9.891E-9 6.855E-5 -4.4510994,6.0366595,-1.5855602,-0.929698,9.8934751,1.4334683 C01 [X(C10H13Cl1N2O1S1)] -0.1863505 0.7406088 -0.5115154 @ -0.000080334 0.000024715 0.000000068 -0.000057786 0.000142146 -0.000043155 0.000023314 0.000047523 0.000105832 0.000072405 0.000103012 0.000075454 0.000127386 -0.000067086 0.000005163 -0.000060502 -0.000098592 -0.000179259 -0.000005751 -0.000030824 0.000002201 0.000024880 -0.000040760 -0.000012482 0.000051644 -0.000145994 0.000228757 -0.000074215 -0.000054092 -0.000083518 -0.000047709 0.000110282 -0.000135259 0.000048654 -0.000069904 0.000008146 -0.000118219 0.000033587 0.000009559 -0.000172748 0.000043553 0.000058431 0.000225278 -0.000097845 -0.000043335 0.000019110 0.000015232 0.000015893 0.000029301 0.000005458 0.000040298 -0.000039898 -0.000013737 -0.000022021 0.000005677 -0.000001696 0.000024727 0.000000637 0.000030151 -0.000012201 0.000017397 0.000014803 -0.000004752 -0.000010877 0.000029988 -0.000019355 -0.000015429 0.000028319 -0.000025237 -0.000006937 -0.000013001 0.000000430 0.000004382 -0.000005782 0.000010983 0.000012407 0.000011063 0.000010405 0.000008915 0.000011918 -0.000000898 0.000019018 -0.000012436 -0.000014875 231.63779999999986 AuxInfo=1/0/N:13,12,7,6,10,9,14,8,15,11,1,5,4,3,2/CRV:1.3,2.3,7.3,9.3,10.3,12.2/rA:28ClSONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s4;s2s4;s2s6;s3s7;s3s5;s11;s12;s5;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000218839 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.63779999999986 0 1 AuxInfo=1/0/N:13,12,7,6,10,9,14,8,15,11,1,5,4,3,2/CRV:1.3,2.3,7.3,9.3,10.3,12.2/rA:28ClSONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s4;s2s4;s2s6;s3s7;s3s5;s11;s12;s5;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7505.inp" -scrdir="/scratch/" chk=000218839-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 000218839 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000300 0.000094 0.090081 0.032278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.998420e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.4348669148 192 436 192 64 64 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 28 28 28 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 0 231.63779999999986 AuxInfo=1/0/N:13,12,7,6,10,9,14,8,15,11,1,5,4,3,2/CRV:1.3,2.3,7.3,9.3,10.3,12.2/rA:28ClSONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s4;s2s4;s2s6;s3s7;s3s5;s11;s12;s5;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.050901 0.000000 5.948208 5.539378 0.000000 9.204654 2.773267 3.732143 0.000000 4.083565 7.138709 2.368566 5.130540 0.000000 10.513208 2.774971 4.863320 1.482611 6.466493 0.000000 8.193230 3.457135 2.398768 1.489081 4.234093 2.502504 0.000000 9.617541 1.990194 4.442152 1.446059 5.605668 2.353987 2.470076 0.000000 11.325889 1.898051 5.484094 2.484656 7.341506 1.566596 3.153395 2.723342 0.000000 6.765007 4.628822 1.485310 2.473552 2.734062 3.772745 1.533304 3.196856 4.617809 0.000000 4.562631 6.753625 1.385631 4.904207 1.356770 6.125752 3.702467 5.504068 6.826180 2.450227 0.000000 4.105911 7.771936 2.392491 6.117718 2.449782 7.239430 4.781687 6.732970 7.800732 3.745895 1.422018 0.000000 2.807626 9.024269 3.668979 7.320829 2.833873 8.507160 6.063854 7.872937 9.136050 4.872293 2.422115 1.404965 0.000000 2.798271 8.444155 3.606854 6.476227 1.365639 7.818065 5.597632 6.893198 8.704818 4.099298 2.335917 2.790094 2.444732 0.000000 1.818999 9.314510 4.129574 7.463579 2.419715 8.751416 6.396332 7.931157 9.530122 5.001674 2.744176 2.422521 1.415007 1.405560 0.000000 11.143196 3.167773 5.723538 2.108837 7.073333 1.105369 3.418378 2.633693 2.191886 4.485146 6.904198 8.101661 9.311319 8.391718 9.429014 0.000000 10.465001 3.747800 4.822750 2.132724 6.515470 1.103036 2.676784 3.326408 2.225129 3.904697 6.083055 7.107477 8.385522 7.848321 8.702782 1.790590 0.000000 8.409275 3.081150 2.589763 2.166440 4.620022 3.009398 1.112020 2.637255 3.099129 2.177681 3.909467 4.803906 6.130803 5.943784 6.606880 3.992857 3.317412 0.000000 8.454346 4.104294 2.640145 2.119345 4.643885 2.571671 1.104006 3.367355 3.285082 2.158060 3.958553 4.873892 6.195415 5.972322 6.653810 3.559995 2.277140 1.789227 0.000000 10.218383 2.520486 5.337790 2.116293 6.222344 2.714175 3.404879 1.099462 3.227109 3.975734 6.306175 7.605631 8.676012 7.455060 8.597695 2.522030 3.731254 3.715983 4.218401 0.000000 8.877174 2.550522 4.042416 2.131378 4.989358 3.329628 2.607188 1.098694 3.612553 2.912281 4.950133 6.163084 7.224693 6.214043 7.235108 3.702670 4.197606 2.582922 3.674012 1.816994 0.000000 11.154222 2.478913 5.217856 2.961198 7.302292 2.224639 3.104433 3.396068 1.102218 4.633917 6.598154 7.410269 8.789621 8.655877 9.338470 3.094443 2.475915 2.839424 3.022832 4.111147 4.094857 0.000000 12.400671 2.485989 6.565076 3.404646 8.395075 2.220924 4.217385 3.535879 1.101317 5.665430 7.907094 8.883673 10.222094 9.758574 10.607951 2.410149 2.754017 4.198216 4.262826 3.778420 4.498671 1.803243 0.000000 6.696185 5.311473 2.129931 2.770974 2.712859 3.943141 2.195521 3.692992 5.080353 1.103729 2.751065 4.079932 5.059641 3.995488 5.012402 4.493579 3.915370 3.106860 2.494941 4.253669 3.579041 5.192899 6.046717 0.000000 6.646835 4.551325 2.124608 2.758949 2.650222 4.216837 2.208052 2.973206 4.962274 1.105260 2.718059 4.060042 5.028900 3.934738 4.965257 4.795614 4.590613 2.580760 3.100875 3.664046 2.364414 5.115882 5.996955 1.788379 0.000000 4.996065 7.712232 2.612454 6.258211 3.422158 7.236890 4.818207 6.923086 7.637332 4.092316 2.184765 1.092452 2.189523 3.881354 3.431373 8.187549 7.042169 4.686473 4.771393 7.879799 6.425432 7.104476 8.702116 4.550764 4.546671 0.000000 2.951297 9.881244 4.566027 8.277368 3.927388 9.412319 6.959616 8.841295 9.966876 5.862701 3.427179 2.178726 1.093573 3.439000 2.185914 10.260338 9.246845 6.947160 7.020034 9.683200 8.191892 9.537631 11.049772 6.081181 6.056336 2.545111 0.000000 2.951708 8.908775 4.468630 6.898282 2.102197 8.267053 6.213646 7.226239 9.241243 4.681578 3.313593 3.884214 3.445616 1.094432 2.185079 8.720733 8.352612 6.640340 6.655781 7.647779 6.539010 9.305077 10.263291 4.440890 4.371907 4.974971 4.357414 0.000000 C10H13ClN2OS 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 0 231.63779999999986 AuxInfo=1/0/N:13,12,7,6,10,9,14,8,15,11,1,5,4,3,2/CRV:1.3,2.3,7.3,9.3,10.3,12.2/rA:28ClSONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s4;s2s4;s2s6;s3s7;s3s5;s11;s12;s5;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8152801 0.1281687 0.1265247 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= 7750 NPrTT= 38027 LenC2= 6469 LenP2D= 20705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.58D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 176 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1430.58510922014 -1430.61682005342 -0.031710833283 -1430.74083979897 -0.124019745555 -1430.74769175904 -0.006851960066 -1430.76602625095 -0.018334491904 -1430.76697955892 -0.000953307970 -1430.76710306633 -0.000123507414 -1430.76711988367 -0.000016817338 -1430.76705590292 0.000063980746 -1430.76705553113 0.000000371795 -1430.76705621289 -0.000000681760 -1430.76705651095 -0.000000298062 -1430.76705653427 -0.000000023317 -1430.76705653542 -0.000000001158 -1430.76705653560 -0.000000000176 -1430.76705653563 -0.000000000029 -1430.76705653562 0.000000000010 -1430.76705654 17 1.425647181435e+03 -5.585926982825e+03 1.623077877940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255552. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.42D-15 1.15D-09 XBig12= 3.41D+02 1.16D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.42D-15 1.15D-09 XBig12= 1.20D+02 2.78D+00. 84 vectors produced by pass 2 Test12= 9.42D-15 1.15D-09 XBig12= 5.86D-01 1.28D-01. 84 vectors produced by pass 3 Test12= 9.42D-15 1.15D-09 XBig12= 9.24D-04 4.26D-03. 61 vectors produced by pass 4 Test12= 9.42D-15 1.15D-09 XBig12= 2.14D-07 5.87D-05. 7 vectors produced by pass 5 Test12= 9.42D-15 1.15D-09 XBig12= 1.25D-11 3.87D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.15D-09 XBig12= 1.83D-15 8.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.147 13.936 129.282 1.624 -4.598 100.812 354.493 36.099 257.829 -2.342 -17.203 182.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1296.900S 2017-11-28T18:45:44.000+01:00 -100.71362 -88.06123 -18.80681 -14.02207 -14.01856 -10.00857 -9.97725 -9.95986 -9.95697 -9.95020 -9.94586 -9.94275 -9.93622 -9.93519 -9.92489 -9.19253 -7.66160 -7.01845 -7.00440 -7.00421 -5.68475 -5.68094 -5.67048 -0.99210 -0.88386 -0.87532 -0.80123 -0.74537 -0.72545 -0.69718 -0.67303 -0.66395 -0.61212 -0.58903 -0.56106 -0.53866 -0.52720 -0.49926 -0.47637 -0.45425 -0.44948 -0.43710 -0.42502 -0.41660 -0.41266 -0.38951 -0.38531 -0.37482 -0.36979 -0.36086 -0.35137 -0.34025 -0.32926 -0.31985 -0.31137 -0.30414 -0.28213 -0.28199 -0.27943 -0.26932 -0.23270 -0.21427 -0.19516 -0.18025 -0.07766 -0.05390 -0.02439 -0.00987 0.02229 0.03929 0.07065 0.07336 0.09024 0.09959 0.10367 0.10767 0.11700 0.12941 0.13186 0.13844 0.14277 0.14493 0.15571 0.16717 0.18042 0.18481 0.18697 0.19897 0.21054 0.21368 0.22093 0.22496 0.23978 0.24478 0.25763 0.26664 0.26715 0.27731 0.28545 0.29538 0.29822 0.31145 0.31877 0.32921 0.33939 0.34308 0.35684 0.35937 0.36347 0.37348 0.37990 0.38464 0.39039 0.39808 0.41068 0.41484 0.44088 0.44453 0.44869 0.47339 0.48064 0.49015 0.51021 0.53508 0.54529 0.57002 0.60007 0.60848 0.61978 0.62440 0.62985 0.67444 0.67890 0.68862 0.70660 0.72425 0.74632 0.76592 0.80573 0.81252 0.83893 0.85840 0.86737 0.87948 0.88706 0.93287 0.93802 0.95960 0.96833 0.98396 1.01647 1.02822 1.06434 1.07380 1.07760 1.09796 1.11481 1.14300 1.15649 1.17333 1.17593 1.20560 1.27030 1.34540 1.35840 1.36730 1.44031 1.49386 1.77724 5.15626 5.17194 5.20118 5.86549 5.89465 5.89776 7.36925 8.80006 22.26658 22.44521 22.46618 22.52761 22.54392 22.55801 22.60481 22.61119 22.63118 22.70393 31.49316 31.51165 41.54528 191.60013 217.70300 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 Cl S O N N C C C C C C C C C C H H H H H H H H H H H H H -0.052360 0.128224 -0.262954 -0.038321 -0.047971 -0.376619 -0.348300 -0.661086 -0.698354 -0.269414 0.185185 -0.308865 -0.089152 -0.342756 -0.068845 0.236954 0.244623 0.231085 0.224063 0.287180 0.252666 0.259083 0.264753 0.238541 0.221682 0.260630 0.265918 0.264414 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 Cl S O N N C C C C C C C C C C -0.052360 0.128224 -0.262954 -0.038321 -0.047971 0.104958 0.106848 -0.121240 -0.174518 0.190808 0.185185 -0.048236 0.176766 -0.078342 -0.068845 0.00000 1.61259962e-01 6.10933568e-01 6.67537186e-01 2.26147404e+02 1.39357106e+01 1.29282370e+02 1.62365346e+00 -4.59756907e+00 1.00812144e+02 -15.3290 -2.9246 -0.0012 0.0015 0.0025 6.0193 15.7188 31.1465 50.2416 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3443 30.8501 50.2142 62.3106 105.3016 122.7812 141.8273 155.5532 203.1010 233.8905 292.3902 310.7637 370.8614 399.1384 422.7847 431.0601 464.7982 494.5629 505.5006 528.8921 616.0830 634.6772 659.8489 664.9426 736.6828 791.5553 807.1129 825.5481 838.2433 883.1733 906.2580 907.4065 912.5742 958.2207 958.9348 968.3145 997.7183 1037.4408 1069.8340 1084.9646 1092.8804 1112.2277 1122.5855 1142.7339 1168.6071 1216.2810 1241.9116 1251.8517 1255.8631 1279.5693 1287.4250 1308.5218 1320.3472 1329.3228 1334.7401 1353.9676 1388.2445 1441.7170 1454.5129 1456.4504 1466.2468 1477.7934 1485.4635 1548.4427 1576.4849 2947.7678 3011.4933 3013.5850 3033.7331 3054.9152 3058.2194 3083.4282 3088.9346 3111.2667 3145.0852 3157.1694 3166.4596 3187.2088 7.7891 4.9500 5.1315 7.3223 4.9401 3.2042 2.2458 3.9429 6.5596 4.2656 4.3189 6.6954 4.2790 3.1420 3.8296 3.3311 4.0042 4.8777 2.8898 4.9093 7.8611 5.6135 8.2075 3.0286 4.8804 3.9640 1.1438 1.5015 3.0525 1.8191 1.3984 1.6688 3.3117 1.3299 8.3198 4.8097 1.5672 2.1746 1.7518 2.5992 2.2818 1.5079 1.2943 1.4609 1.1524 1.1868 1.4740 1.3254 2.4591 1.7372 1.2007 1.5152 1.5224 5.6103 1.3863 2.4176 1.5380 2.2388 1.1080 1.0834 1.0901 1.1007 1.0881 7.5597 6.5102 1.0673 1.0611 1.0582 1.0580 1.0933 1.0585 1.1035 1.1068 1.1094 1.1124 1.0930 1.0898 1.0984 0.0011 0.0028 0.0076 0.0168 0.0323 0.0285 0.0266 0.0562 0.1594 0.1375 0.2175 0.3810 0.3467 0.2949 0.4033 0.3647 0.5097 0.7029 0.4351 0.8091 1.7580 1.3323 2.1055 0.7890 1.5605 1.4633 0.4390 0.6029 1.2637 0.8360 0.6767 0.8096 1.6249 0.7195 4.5076 2.6570 0.9192 1.3790 1.1813 1.8027 1.6058 1.0990 0.9610 1.1240 0.9272 1.0344 1.3394 1.2237 2.2852 1.6758 1.1725 1.5285 1.5637 5.8412 1.4551 2.6113 1.7464 2.7418 1.3811 1.3540 1.3807 1.4163 1.4146 10.6794 9.5329 5.4642 5.6696 5.6624 5.7372 6.0113 5.8326 6.1815 6.2221 6.3272 6.4830 6.4190 6.4379 6.5740 0.3452 0.7993 0.2970 0.4608 0.4894 1.3241 2.7458 7.1008 0.4851 5.7634 10.9780 2.3444 10.1901 3.1120 2.3149 23.7522 8.3026 1.5863 10.0429 18.2759 8.1576 60.1454 50.5936 6.1781 1.1519 6.7791 0.9140 52.8677 2.8679 6.9272 8.0259 6.1406 15.8692 0.0057 78.9950 35.3985 20.6372 63.3699 31.1903 44.1477 4.0063 19.4538 11.2341 4.6611 3.8304 55.6562 9.7677 17.8403 258.7854 18.6244 10.2623 22.9576 7.9354 33.7472 8.2877 69.0975 6.5046 296.0934 21.1356 12.9994 3.8650 1.6155 5.0932 7.0812 77.5129 27.3741 39.0243 18.7659 35.8962 7.7394 21.5140 7.4969 40.1561 26.1946 13.3573 8.9751 1.3010 2.0921 17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.08 0.19 0.16 0.14 0.10 0.00 -0.10 -0.22 -0.02 -0.08 -0.08 -0.04 -0.02 -0.02 -0.09 -0.09 0.08 -0.02 -0.07 -0.09 0.09 0.02 -0.11 -0.01 0.03 0.20 -0.01 -0.09 -0.17 -0.01 -0.06 -0.14 0.00 -0.06 -0.18 -0.01 -0.02 -0.08 -0.05 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