Gaussian 09 GINC-KIMIK2026 CBGUSER 000257076 EM64L-G09RevD.01 23-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 203.5614999999999 0 1 AuxInfo=1/0/N:10,11,8,9,14,13,6,7,12,1,5,4,2,3/CRV:9.3,14.1/rA:31ClOO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s8;s9s10;s3s4s5;s5;s1s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s2;s5;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27358.inp" -scrdir="/scratch/" chk=000257076.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 000257076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 7 26 12 6 12 25 12 13 27 7 8 15 9 16 10 17 18 11 19 20 11 21 22 23 24 14 28 29 30 31 1.7938 1.4264 0.9795 1.2231 1.4844 1.4015 1.013 1.4295 1.4824 1.0218 1.5565 1.5416 1.1281 1.5361 1.117 1.5343 1.108 1.1076 1.5321 1.1042 1.1079 1.5351 1.1076 1.1064 1.1068 1.1081 1.527 1.1149 1.1212 1.1091 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 6 6 12 12 12 13 4 4 4 7 7 8 2 2 2 6 6 9 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 3 3 4 5 5 5 14 14 28 1 1 1 13 13 30 2 4 4 4 5 5 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 26 12 25 25 13 27 27 7 8 15 8 15 15 6 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 4 5 5 14 28 29 28 29 29 13 30 31 30 31 31 111.6906 120.3322 116.932 122.5022 116.0109 118.3246 113.5482 110.6575 110.6084 107.8955 109.2612 108.4875 109.8935 111.5869 110.3347 101.8277 112.4743 109.3546 110.7664 112.7417 108.7676 109.7078 109.8593 109.9368 105.5712 110.131 110.7656 109.1271 110.9282 110.6065 105.1707 112.1279 109.4301 110.011 109.6312 109.8939 105.5337 111.8959 109.805 109.6732 109.8415 109.7175 105.7213 122.753 122.15 114.9192 113.2374 107.4139 108.7062 111.0061 109.0786 107.1973 109.1187 107.7594 107.8148 111.9171 111.8592 108.2075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 26 26 26 12 12 12 25 25 25 6 6 25 25 13 13 27 27 12 12 12 27 27 27 4 4 4 8 8 8 15 15 15 4 4 4 7 7 7 15 15 15 2 2 2 6 6 6 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 5 5 5 28 28 28 29 29 29 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 7 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 9 16 7 8 15 7 8 15 3 5 3 5 3 4 3 4 14 28 29 14 28 29 2 9 16 2 9 16 2 9 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 1 30 31 1 30 31 1 30 31 51.1777 -74.6295 167.7292 122.9678 -115.806 4.4222 -62.4463 58.7799 179.0081 -2.2979 -177.5434 -176.5736 8.181 11.9274 -172.7954 152.1044 -32.6184 77.1552 -159.9208 -44.2405 -64.8962 58.0277 173.708 -58.545 66.0738 -170.4221 179.4352 -55.9461 67.5581 59.6402 -175.741 -52.2369 -68.6086 169.287 54.2713 53.4407 -68.6637 176.3206 172.3658 50.2614 -64.7543 -177.479 59.4375 -55.8863 57.2162 -65.8673 178.8089 -65.4974 171.4191 56.0953 -53.333 -175.2045 69.2842 68.1541 -53.7173 -169.2286 -176.0849 62.0436 -53.4677 -55.1763 -177.4214 66.8189 67.812 -54.4331 -170.1928 -175.8846 61.8702 -53.8894 53.6785 175.9028 -68.2912 175.435 -62.3407 53.4653 -69.0051 53.2192 169.0252 61.6103 -57.5626 -179.1838 -59.3038 -178.4768 59.9021 -177.2036 63.6235 -57.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36929 LenC2= 6783 LenP2D= 22288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.73D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00317 0.00464 0.00482 0.00541 0.00671 0.00755 0.00919 0.01196 0.01499 0.01554 0.01878 0.02031 0.03781 0.03939 0.04084 0.04262 0.04356 0.04666 0.04791 0.04924 0.05094 0.05360 0.05427 0.05557 0.05634 0.05832 0.05889 0.06265 0.06650 0.07303 0.08065 0.08093 0.08114 0.08273 0.08488 0.09443 0.09593 0.12046 0.12845 0.13036 0.15044 0.15205 0.15725 0.15963 0.16187 0.16315 0.17307 0.17354 0.20989 0.21631 0.22024 0.22452 0.23429 0.23852 0.25077 0.26355 0.27473 0.27610 0.27852 0.28543 0.28960 0.29334 0.30338 0.31210 0.31849 0.32146 0.32549 0.32744 0.32822 0.32828 0.32846 0.32871 0.32885 0.32987 0.33062 0.33090 0.33453 0.33978 0.35657 0.40596 0.42195 0.44188 0.45558 0.45742 0.51450 0.87511 RFO step: Lambda=-4.88788592D-08. 1 2 3 0.00191893 0.00000278 0.00000000 0.00000149 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.60011 2.77205 1.87933 2.39950 2.80037 2.65318 1.93252 2.64215 2.76273 1.93022 2.93656 2.93247 2.08669 2.92209 2.09028 2.92677 2.09542 2.09018 2.92802 2.09967 2.08811 2.92598 2.09095 2.09987 2.09117 2.09660 2.88845 2.09116 2.09225 2.07733 2.07901 1.86353 2.11528 2.04961 2.07201 2.11297 2.11952 2.04957 1.91467 1.96501 1.83019 1.92829 1.90179 1.92079 1.93737 1.94998 1.82964 1.95381 1.88572 1.90170 1.96326 1.88427 1.90577 1.90064 1.94056 1.86593 1.93907 1.91304 1.89677 1.91836 1.93937 1.85521 1.93987 1.91439 1.92056 1.92603 1.91035 1.85062 1.94218 1.92279 1.90486 1.92675 1.90292 1.86240 2.14883 2.13774 1.99642 1.97471 1.93210 1.85681 1.91382 1.89676 1.88656 1.91851 1.83517 1.83226 1.96459 1.95861 1.94565 0.69893 -1.49539 2.73076 2.28905 -1.83913 0.24906 -1.17882 0.97618 3.06437 -0.13949 3.02281 -2.95073 0.21158 0.01833 3.13936 3.10769 -0.05447 1.98651 -2.14047 -0.09487 -1.10487 1.05134 3.09694 -0.96619 1.22599 -2.96321 3.14058 -0.95042 1.14357 1.02831 -3.06269 -0.96871 -1.20630 2.97938 0.95676 0.94110 -1.15641 3.10416 3.04204 0.94453 -1.07808 -3.12346 1.03617 -0.98450 0.97448 -1.14907 3.11344 -1.11014 3.04950 1.02883 -0.95242 -3.08708 1.16665 1.13561 -0.99906 -3.02851 -3.09606 1.05246 -0.97699 -0.97305 -3.11601 1.12776 1.14740 -0.99556 -3.03498 -3.08718 1.05305 -0.98637 0.95898 3.09965 -1.14298 3.08688 -1.05563 0.98493 -1.16606 0.97462 3.01517 1.09560 -0.94372 3.12764 -1.07063 -3.10995 0.96141 -3.12937 1.11449 -1.09733 0.00004 -0.00002 -0.00002 -0.00009 0.00002 0.00002 -0.00001 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00023 -0.00007 -0.00012 -0.00008 0.00005 -0.00001 -0.00003 -0.00007 0.00004 -0.00005 0.00004 -0.00001 -0.00002 -0.00008 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00012 0.00003 0.00003 0.00003 0.00000 0.00016 -0.00002 -0.00013 0.00025 -0.00011 0.00023 -0.00007 0.00015 -0.00020 0.00007 -0.00007 -0.00005 0.00011 0.00003 0.00008 -0.00029 -0.00001 0.00013 0.00006 -0.00001 0.00001 0.00008 0.00004 -0.00006 -0.00006 -0.00008 -0.00002 0.00011 0.00002 -0.00006 0.00003 0.00006 -0.00001 0.00005 -0.00004 0.00003 -0.00009 0.00007 0.00005 -0.00005 -0.00002 0.00002 -0.00007 0.00001 0.00000 -0.00001 0.00005 0.00003 0.00002 -0.00012 -0.00001 0.00003 -0.00002 -0.00016 -0.00008 0.00023 0.00004 -0.00005 0.00209 0.00202 0.00208 -0.00172 -0.00184 -0.00177 -0.00134 -0.00145 -0.00138 -0.00031 -0.00014 -0.00064 -0.00046 -0.00065 -0.00083 0.00032 0.00014 0.00081 0.00071 0.00078 -0.00013 -0.00023 -0.00016 -0.00056 -0.00044 -0.00029 -0.00037 -0.00025 -0.00010 -0.00042 -0.00030 -0.00016 0.00005 0.00000 0.00002 0.00006 0.00001 0.00003 0.00002 -0.00003 -0.00001 0.00025 0.00029 0.00020 0.00016 0.00020 0.00011 -0.00002 0.00001 -0.00007 0.00012 0.00014 0.00023 0.00016 0.00017 0.00026 0.00007 0.00008 0.00017 0.00005 0.00000 0.00008 -0.00002 -0.00007 0.00002 0.00001 -0.00005 0.00004 -0.00016 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-0.00005 0.00009 -0.00017 -0.00007 0.00007 0.00013 0.00002 0.00005 0.00007 -0.00005 -0.00005 -0.00005 0.00000 -0.00005 0.00002 0.00006 -0.00009 0.00006 0.00005 0.00000 0.00008 -0.00001 0.00000 -0.00012 0.00007 0.00002 -0.00005 0.00000 0.00001 -0.00005 0.00000 0.00004 -0.00004 -0.00007 0.00008 0.00008 -0.00009 0.00015 -0.00015 -0.00009 -0.00016 -0.00008 0.00020 0.00009 -0.00001 0.00266 0.00272 0.00262 -0.00261 -0.00268 -0.00249 -0.00245 -0.00252 -0.00233 -0.00060 -0.00067 -0.00073 -0.00080 -0.00136 -0.00129 0.00073 0.00079 0.00229 0.00219 0.00210 0.00028 0.00018 0.00009 -0.00038 -0.00035 -0.00018 -0.00022 -0.00020 -0.00003 -0.00035 -0.00032 -0.00016 0.00006 0.00007 0.00006 0.00007 0.00007 0.00006 -0.00003 -0.00002 -0.00004 0.00006 0.00002 -0.00004 0.00011 0.00007 0.00002 -0.00002 -0.00006 -0.00011 0.00016 0.00015 0.00024 0.00021 0.00019 0.00029 0.00009 0.00008 0.00017 0.00009 0.00002 0.00010 0.00006 0.00000 0.00008 0.00012 0.00006 0.00014 -0.00024 -0.00016 -0.00022 -0.00022 -0.00014 -0.00020 -0.00036 -0.00029 -0.00035 -0.00015 -0.00002 -0.00025 -0.00014 -0.00001 -0.00024 0.00001 0.00014 -0.00009 3.60045 2.77196 1.87924 2.39937 2.80042 2.65320 1.93248 2.64221 2.76279 1.93019 2.93655 2.93246 2.08668 2.92203 2.09028 2.92674 2.09543 2.09020 2.92801 2.09967 2.08811 2.92594 2.09096 2.09990 2.09118 2.09661 2.88829 2.09121 2.09223 2.07731 2.07903 1.86379 2.11536 2.04949 2.07211 2.11302 2.11965 2.04948 1.91478 1.96484 1.83024 1.92826 1.90162 1.92099 1.93732 1.95007 1.82947 1.95374 1.88579 1.90183 1.96328 1.88433 1.90584 1.90059 1.94051 1.86588 1.93907 1.91299 1.89679 1.91842 1.93929 1.85526 1.93992 1.91439 1.92064 1.92602 1.91034 1.85050 1.94225 1.92281 1.90481 1.92675 1.90292 1.86234 2.14883 2.13778 1.99638 1.97464 1.93219 1.85689 1.91374 1.89691 1.88641 1.91842 1.83502 1.83219 1.96479 1.95870 1.94565 0.70158 -1.49268 2.73338 2.28645 -1.84181 0.24657 -1.18127 0.97366 3.06204 -0.14010 3.02214 -2.95146 0.21078 0.01697 3.13806 3.10842 -0.05368 1.98881 -2.13828 -0.09277 -1.10459 1.05152 3.09703 -0.96657 1.22564 -2.96339 3.14036 -0.95061 1.14354 1.02796 -3.06302 -0.96886 -1.20624 2.97945 0.95682 0.94116 -1.15633 3.10422 3.04200 0.94451 -1.07812 -3.12340 1.03619 -0.98454 0.97459 -1.14901 3.11346 -1.11015 3.04944 1.02871 -0.95226 -3.08694 1.16690 1.13582 -0.99886 -3.02822 -3.09597 1.05254 -0.97682 -0.97296 -3.11598 1.12786 1.14746 -0.99556 -3.03490 -3.08706 1.05310 -0.98623 0.95874 3.09949 -1.14320 3.08667 -1.05577 0.98473 -1.16642 0.97433 3.01482 1.09544 -0.94375 3.12738 -1.07078 -3.10997 0.96116 -3.12937 1.11463 -1.09742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.007109 0.001919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.541487e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 7 26 12 6 12 25 12 13 27 7 8 15 9 16 10 17 18 11 19 20 11 21 22 23 24 14 28 29 30 31 1.9051 1.4669 0.9945 1.2698 1.4819 1.404 1.0226 1.3982 1.462 1.0214 1.554 1.5518 1.1042 1.5463 1.1061 1.5488 1.1088 1.1061 1.5494 1.1111 1.105 1.5484 1.1065 1.1112 1.1066 1.1095 1.5285 1.1066 1.1072 1.0993 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 6 6 12 12 12 13 4 4 4 7 7 8 2 2 2 6 6 9 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 3 3 4 5 5 5 14 14 28 1 1 1 13 13 30 2 4 4 4 5 5 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 26 12 25 25 13 27 27 7 8 15 8 15 15 6 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 4 5 5 14 28 29 28 29 29 13 30 31 30 31 31 106.7722 121.1969 117.434 118.7177 121.0643 121.4394 117.4319 109.7023 112.5868 104.8623 110.4831 108.9646 110.0529 111.0031 111.7255 104.8307 111.9448 108.0438 108.9593 112.4867 107.9609 109.1926 108.8986 111.1859 106.9099 111.1003 109.6092 108.6769 109.9139 111.1179 106.2954 111.1463 109.6864 110.0401 110.3533 109.4548 106.0326 111.2784 110.1675 109.1403 110.3948 109.0292 106.7075 123.1188 122.4836 114.3864 113.1428 110.7014 106.3872 109.654 108.6763 108.0921 109.9224 105.1477 104.9809 112.5625 112.22 111.4778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 26 26 26 12 12 12 25 25 25 6 6 25 25 13 13 27 27 12 12 12 27 27 27 4 4 4 8 8 8 15 15 15 4 4 4 7 7 7 15 15 15 2 2 2 6 6 6 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 5 5 5 28 28 28 29 29 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 7 7 7 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 6 9 16 7 8 15 7 8 15 3 5 3 5 3 4 3 4 14 28 29 14 28 29 2 9 16 2 9 16 2 9 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 1 30 31 1 30 31 1 30 40.0456 -85.6797 156.4612 131.1531 -105.3746 14.2701 -67.5415 55.9307 175.5755 -7.9925 173.1945 -169.0646 12.1224 1.0504 179.8719 178.0575 -3.121 113.8187 -122.6398 -5.4354 -63.3044 60.2371 177.4415 -55.3587 70.2442 -169.7792 179.9422 -54.455 65.5217 58.9177 -175.4794 -55.5028 -69.1158 170.706 54.8186 53.9209 -66.2574 177.8553 174.2959 54.1177 -61.7697 -178.9611 59.3682 -56.4077 55.8336 -65.8371 178.387 -63.6061 174.7232 58.9474 -54.5695 -176.8768 66.8443 65.0654 -57.2418 -173.5207 -177.3913 60.3015 -55.9775 -55.7517 -178.534 64.6158 65.7409 -57.0414 -173.8916 -176.8824 60.3353 -56.5149 54.9453 177.5969 -65.4877 176.8654 -60.483 56.4324 -66.8103 55.8413 172.7567 62.773 -54.0713 179.2004 -61.3428 -178.1871 55.0845 -179.2998 63.8559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 AuxInfo=1/0/N:10,11,8,9,14,13,6,7,12,1,5,4,2,3/CRV:9.3,14.1/rA:31ClOO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s8;s9s10;s3s4s5;s5;s1s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s2;s5;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.566590 0.000000 4.551012 3.907706 0.000000 4.844897 2.924340 2.305394 0.000000 3.133582 4.603324 2.323782 2.386607 0.000000 6.086489 2.468002 2.824570 1.484446 3.771311 0.000000 7.344785 1.426402 3.968106 2.501310 4.709950 1.556512 0.000000 6.367151 3.800598 3.889731 2.488164 4.692216 1.541575 2.526309 0.000000 7.671783 2.432531 5.073806 3.075725 5.215884 2.571084 1.536139 2.975518 0.000000 6.782659 4.287440 5.035080 3.091817 5.240976 2.561099 2.949088 1.534300 2.541332 0.000000 7.897185 3.775160 5.724806 3.668554 5.915556 2.994132 2.515396 2.546597 1.532138 1.535142 0.000000 4.035169 3.650853 1.223053 1.401512 1.429477 2.503827 3.607886 3.541793 4.401754 4.378361 5.060194 0.000000 2.709947 5.765438 2.757292 3.725524 1.482375 4.971548 5.993234 5.873341 6.644394 6.577267 7.339343 2.469696 0.000000 1.793798 6.795834 3.296172 4.382550 2.513049 5.504106 6.773467 6.081751 7.432505 6.845386 7.864629 3.189243 1.527022 0.000000 6.254409 2.723641 2.336107 2.122573 3.961041 1.128092 2.192920 2.198305 3.527844 3.527903 3.989014 2.544039 4.906368 5.380122 0.000000 8.244839 1.983797 4.585672 3.454158 5.675190 2.196090 1.116995 2.826281 2.196394 3.376165 2.821892 4.457608 6.876748 7.583989 2.468372 0.000000 7.319611 4.118505 4.491173 3.428557 5.641554 2.168718 2.820181 1.108046 3.420984 2.176445 2.863629 4.381362 6.746303 6.916804 2.451570 2.665233 0.000000 5.676458 4.631540 3.710401 2.695833 4.495788 2.180534 3.493135 1.107574 3.974868 2.177085 3.501706 3.427897 5.516044 5.460510 2.560095 3.840437 1.764471 0.000000 7.060438 2.706121 4.959337 2.810676 4.620607 2.878230 2.186755 3.420893 1.104247 2.868516 2.185283 4.082972 6.085544 6.951263 3.900442 3.112725 4.122883 4.242322 0.000000 8.677375 2.655073 5.935603 4.065862 6.093057 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 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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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22407 0.97348 1.01261 1.07824 0.92328 1.80266 1.78699 1.79912 0.22765 0.22849 0.22778 0.91871 0.72421 0.87544 0.97085 0.62355 0.89129 1.13226 0.85953 0.94062 0.89814 1.14554 1.10766 1.21728 0.33843 0.38067 0.40763 1.13242 0.85929 0.96770 0.83549 1.27728 1.07067 1.07460 0.42826 0.32994 0.28358 1.15912 0.83121 0.81447 0.73367 0.95900 1.11057 1.04996 0.17580 0.36886 0.26413 1.15925 0.83109 0.82795 0.73165 0.94080 1.06532 1.07524 0.14303 0.28626 0.31865 1.17437 0.81411 0.72660 0.61058 0.80570 0.91773 0.86129 0.01828 0.10158 0.08478 1.17444 0.81407 0.74267 0.53424 0.90147 0.76988 0.87765 0.09981 0.06054 0.10164 1.17428 0.81421 0.72296 0.62814 0.91732 0.86276 0.88808 0.18953 0.06926 0.14322 1.17428 0.81419 0.72525 0.60858 0.91061 0.87826 0.88390 0.23223 0.09880 0.14895 1.17427 0.81427 0.72280 0.61605 0.88225 0.89516 0.88837 0.13502 0.15810 0.14466 1.17427 0.81428 0.72252 0.61519 0.88699 0.87902 0.90065 0.14050 0.10427 0.15108 1.17446 0.81440 0.79371 0.13770 0.85705 0.81501 0.83603 0.07461 0.13213 0.08796 1.17433 0.81430 0.73143 0.61501 0.78937 0.91558 0.92080 0.06080 0.16821 0.18418 1.17438 0.81413 0.73476 0.75193 0.96457 0.74952 0.91536 0.26447 0.06977 0.15786 0.49968 0.22043 0.51365 0.26269 0.51265 0.28047 0.51275 0.26833 0.51682 0.29157 0.51175 0.25293 0.51422 0.26911 0.51692 0.29413 0.51524 0.27933 0.51352 0.27910 0.49957 0.20785 0.48963 0.17315 0.49689 0.22058 0.50845 0.24670 0.49983 0.24136 0.50488 0.19745 0.50852 0.22475 0.0251 -2.8891 1.4164 3.2177 -88.4840 -102.1476 -90.2311 -12.2903 -2.6880 0.9175 5.1369 -8.5267 3.3898 -12.2903 -2.6880 0.9175 80.9109 24.5279 -8.2628 25.6753 37.9660 -20.2450 32.8449 8.4065 0.4534 -7.4312 -4593.3792 -997.0403 -425.6943 -279.9423 49.7282 -106.4459 -21.9163 10.3993 -22.5207 -1026.5197 -832.3209 -228.8178 -13.7176 -15.9125 -5.5599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 AuxInfo=1/0/N:10,11,8,9,14,13,6,7,12,1,5,4,2,3/CRV:9.3,14.1/rA:31ClOO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s8;s9s10;s3s4s5;s5;s1s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s2;s5;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.754877 0.000000 5.252836 4.065385 0.000000 5.245826 2.881426 2.351938 0.000000 3.222864 4.686800 2.339675 2.355230 0.000000 6.627444 2.490110 2.877177 1.481892 3.740373 0.000000 7.675031 1.466905 4.076768 2.482639 4.743532 1.553961 0.000000 7.012674 3.853424 3.854919 2.523994 4.588098 1.551797 2.551576 0.000000 7.818499 2.494417 5.193749 3.094385 5.271108 2.569403 1.546303 2.983456 0.000000 7.187597 4.358358 5.034607 3.144213 5.149862 2.577837 2.989713 1.548781 2.557238 0.000000 8.162974 3.859118 5.792537 3.719053 5.913363 3.005871 2.552817 2.554676 1.549441 1.548364 0.000000 4.509699 3.722249 1.269761 1.404001 1.398166 2.514482 3.655761 3.503783 4.467144 4.359752 5.096260 0.000000 2.819606 5.864320 2.840346 3.724425 1.461974 4.997259 6.056745 5.825033 6.701327 6.510259 7.347018 2.490327 0.000000 1.905094 7.139112 3.879221 4.657041 2.496042 5.900328 7.114908 6.404111 7.625546 6.984143 8.030792 3.538500 1.528504 0.000000 6.916205 2.726900 2.350255 2.062706 3.895059 1.104228 2.179314 2.191459 3.512471 3.527364 3.986487 2.511747 4.927738 5.898118 0.000000 8.659410 2.050846 4.666301 3.417925 5.684848 2.168671 1.106126 2.811404 2.173932 3.377331 2.812160 4.482121 6.935025 7.983319 2.457551 0.000000 8.061043 4.155020 4.462188 3.449507 5.550456 2.167680 2.817215 1.108848 3.387806 2.177327 2.827058 4.352690 6.724425 7.335590 2.463654 2.623436 0.000000 6.489011 4.661549 3.592226 2.736679 4.333919 2.181742 3.506717 1.106077 3.989315 2.204614 3.522798 3.342736 5.416308 5.786058 2.530750 3.813673 1.779447 0.000000 7.020267 2.749791 5.081171 2.813928 4.681086 2.861398 2.186042 3.407403 1.111097 2.851933 2.192731 4.143726 6.125229 7.022284 3.866357 3.092296 4.080452 4.237251 0.000000 8.738396 2.709838 6.070238 4.068966 6.171775 3.513482 2.169414 3.984711 1.104983 3.523006 2.203510 5.391709 7.580130 8.585072 4.328510 2.483121 4.209576 5.033260 1.773276 0.000000 7.767449 5.403296 5.845393 4.140556 6.003594 3.528410 3.987643 2.185778 3.518445 1.106483 2.193966 5.247998 7.300174 7.605998 4.354361 4.191950 2.490910 2.544128 3.864286 4.369133 0.000000 6.281492 4.598506 4.930561 2.891172 4.555047 2.886929 3.429206 2.193855 2.853973 1.111203 2.185933 4.041875 5.922589 6.296331 3.899074 4.084403 3.099171 2.524727 2.700142 3.865773 1.771505 0.000000 8.480366 4.676993 6.701902 4.501266 6.526507 4.014132 3.513481 3.517096 2.192625 2.194583 1.106598 5.883780 7.977597 8.580390 5.040753 3.820654 3.837359 4.370848 2.514552 2.550730 2.543383 2.502421 0.000000 9.117908 4.167182 6.274504 4.436551 6.730659 3.408028 2.825546 2.832774 2.181513 2.179124 1.109474 5.762777 8.129190 8.844799 4.198248 2.631936 2.653255 3.846614 3.101468 2.512207 2.497966 3.094762 1.778035 0.000000 4.948364 3.326453 3.242211 1.022646 2.511334 2.153654 2.843390 2.813789 2.914610 2.904754 3.451133 2.096856 3.970005 4.744309 2.982537 3.868079 3.849298 3.058038 2.338353 3.904353 3.898007 2.342156 4.021646 4.358267 0.000000 6.870550 0.994499 3.504832 2.348492 3.822250 2.497267 1.995692 3.974612 2.859290 4.483425 4.217527 3.015677 4.975414 6.287119 2.753604 2.840127 4.495902 4.618224 2.742518 3.262048 5.573644 4.497491 4.979490 4.726121 2.777712 0.000000 2.903292 4.866109 3.255709 2.544103 1.021428 4.018513 4.862653 4.753727 5.086862 5.002120 5.701042 2.118488 2.134618 2.840767 4.421350 5.889793 5.798094 4.582177 4.328373 5.966190 5.851160 4.238671 6.158663 6.628756 2.273877 3.992236 0.000000 3.000913 6.151626 3.623581 4.364070 2.122663 5.693398 6.558206 6.664405 7.151200 7.267020 7.954553 3.236019 1.106592 2.167639 5.649852 7.480168 7.572907 6.366192 6.485472 7.933808 8.121572 6.637632 8.533352 8.774443 4.530530 5.198715 2.522176 0.000000 3.804875 5.819014 2.315899 3.891560 2.067976 4.938509 6.054784 5.821193 6.927786 6.740651 7.585739 2.501752 1.107170 2.155453 4.625513 6.810283 6.592277 5.381828 6.505608 7.796844 7.521524 6.315020 8.334338 8.250855 4.390435 5.005053 2.985587 1.792016 0.000000 2.435624 7.190445 3.742636 4.519037 2.758841 5.605405 6.958755 5.875029 7.477826 6.497105 7.690198 3.485859 2.198665 1.099276 5.594470 7.753899 6.766314 5.119826 6.975316 8.501880 7.000665 5.865040 8.264087 8.448642 4.641188 6.430781 3.149033 3.102445 2.550399 0.000000 2.433788 8.020514 4.595257 5.661549 3.453777 6.870146 8.084943 7.408664 8.666146 8.055720 9.106572 4.452019 2.195116 1.100165 6.765217 8.926877 8.297762 6.755524 8.068935 9.607848 8.663489 7.388923 9.674088 9.900124 5.806975 7.153367 3.846410 2.505111 2.539493 1.817796 0.000000 1.0186168 0.2436519 0.2242378 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7503 NPrTT= 36929 LenC2= 6728 LenP2D= 22066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.82D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -1071.98524164715 -1071.94258224332 0.042659403828 -1072.21275807192 -0.270175828599 -1072.16858398461 0.044174087309 -1072.29371010096 -0.125126116346 -1072.31380813260 -0.020098031643 -1072.31418144492 -0.000373312322 -1072.31424907403 -0.000067629102 -1072.31425513175 -0.000006057724 -1072.31448450055 -0.000229368795 -1072.31448477804 -0.000000277495 -1072.31448483162 -0.000000053577 -1072.31448500008 -0.000000168462 -1072.31448500506 -0.000000004980 -1072.31448500639 -0.000000001334 -1072.31448500646 -0.000000000064 -1072.31448500646 -0.000000000001 -1072.31448501 17 1.068412171552e+03 -4.618716908038e+03 1.429852403547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.85992454e-03 -1.13665037e+00 5.57242146e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006448193 -0.035791679 0.013209903 0.002085080 0.028985471 0.005128326 -0.011114705 0.036881213 -0.048583764 0.003244554 0.009470047 -0.008673743 -0.000955888 0.002143970 -0.013712251 0.000589007 0.002069082 -0.008880349 0.002704985 -0.001765312 -0.004673546 -0.003092626 -0.001986578 -0.010394599 0.008934690 0.001012183 -0.001993044 0.001873141 -0.007748099 -0.002511748 0.006910788 -0.008117373 0.004736601 0.007220289 -0.031732705 0.054175010 0.003980625 0.014854684 0.007336637 0.000394930 0.027879817 -0.021324572 0.000167891 -0.009052196 0.013294337 -0.003833006 -0.009309563 0.002016785 0.002145333 0.000576815 0.000986670 -0.000687201 0.001427698 0.000400472 -0.004866968 -0.000843929 0.001321538 -0.001159741 0.000789337 -0.001755106 -0.000674646 -0.000029738 0.000189691 -0.001746291 -0.000178541 0.002312351 0.000461751 -0.000942063 0.000201028 -0.000547808 0.001304806 -0.001336290 -0.003255698 -0.003489751 0.006070595 -0.009170563 -0.004284549 0.003780600 0.002888444 -0.001605720 0.003597722 0.001264748 -0.001663518 -0.006030752 0.001482899 -0.010544629 0.003129704 -0.000821442 0.001811166 0.005721732 0.002025622 -0.000120348 0.002260063 0.054175010 0.012027531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.32811262329 -1072.32815304571 -0.000040422424 -1072.32815249693 0.000000548778 -1072.32815344593 -0.000000948997 -1072.32815344717 -0.000000001239 -1072.32815346156 -0.000000014388 -1072.32815346234 -0.000000000779 -1072.32815346236 -0.000000000019 -1072.32815346236 -0.000000000009 -1072.32815346 9 1.068024859843e+03 -4.579452715083e+03 1.410388955223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 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 -100.696045 -18.746468 -18.730835 -14.030515 -14.029558 -10.030778 -9.967337 -9.952861 -9.946342 -9.939370 -9.903862 -9.902129 -9.901315 -9.896606 -9.174725 -7.000172 -6.987215 -6.986700 -0.960970 -0.919109 -0.859384 -0.841060 -0.774241 -0.749466 -0.690290 -0.672088 -0.662725 -0.592105 -0.561353 -0.552898 -0.549749 -0.525678 -0.507715 -0.466181 -0.447565 -0.426826 -0.418142 -0.411506 -0.404751 -0.403212 -0.382461 -0.375838 -0.366409 -0.357121 -0.350997 -0.342932 -0.339639 -0.332467 -0.318420 -0.301033 -0.290015 -0.280667 -0.267453 -0.262328 -0.261965 -0.225321 -0.220928 -0.214875 -0.205760 -0.039833 -0.000278 0.026383 0.059776 0.074245 0.085236 0.093845 0.095308 0.100563 0.107440 0.111787 0.122639 0.129817 0.130317 0.143139 0.150719 0.158800 0.166547 0.172147 0.174358 0.177109 0.180850 0.185647 0.197064 0.204883 0.212803 0.214510 0.225984 0.232346 0.235530 0.242471 0.259043 0.260764 0.282937 0.288593 0.292833 0.308715 0.310844 0.320624 0.339614 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2.854976 2.936070 3.087534 3.046240 3.013492 2.975781 2.893960 2.916622 3.043512 2.780580 2.923825 2.676388 2.665478 2.658175 2.753094 2.782238 2.701996 2.784647 2.738892 2.765209 2.752180 2.751866 2.762050 3.151264 2.951835 3.621403 3.646534 5.096208 4.937228 16.521984 16.539762 16.548354 34.750399 57.396978 57.417302 57.409929 57.411629 57.394085 57.401188 57.366814 57.382773 57.388404 80.073118 80.074701 105.847136 105.846543 561.685420 1.068024859843D+03 PT2321.400S 2018-02-23T10:45:12.000+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 30 31 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.032233 -0.427757 -0.259237 -0.466789 -0.379248 -0.115018 -0.076428 -0.409756 -0.475057 -0.430961 -0.388781 0.276935 -0.374022 -0.596745 0.279893 0.223661 0.206877 0.218923 0.191611 0.235318 0.216671 0.188953 0.205426 0.207374 0.292585 0.337215 0.282535 0.244851 0.258811 0.297661 0.266730 0.00000 -10.03078 -9.96734 -9.95286 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -100.69605 -18.74647 -18.73084 -14.03051 -14.02956 -10.03078 -9.96734 -9.95286 -9.94634 -9.93937 -9.90386 -9.90213 -9.90132 -9.89661 -9.17473 -7.00017 -6.98722 -6.98670 -0.96097 -0.91911 -0.85938 -0.84106 -0.77424 -0.74947 -0.69029 -0.67209 -0.66273 -0.59210 -0.56135 -0.55290 -0.54975 -0.52568 -0.50772 -0.46618 -0.44757 -0.42683 -0.41814 -0.41151 -0.40475 -0.40321 -0.38246 -0.37584 -0.36641 -0.35712 -0.35100 -0.34293 -0.33964 -0.33247 -0.31842 -0.30103 -0.29002 -0.28067 -0.26745 -0.26233 -0.26197 -0.22532 -0.22093 -0.21488 -0.20576 -0.03983 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9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22405 0.97383 1.01273 1.07865 0.93202 1.80230 1.79397 1.79120 0.22793 0.22858 0.22872 0.91096 0.80514 0.77097 0.98649 0.82235 0.75356 1.13235 0.85944 0.94572 0.91724 1.07750 1.11300 1.24613 0.29108 0.40200 0.45583 1.13250 0.85924 0.97050 0.85518 1.28106 1.05971 1.04581 0.45180 0.34226 0.30273 1.15915 0.83119 0.81652 0.73307 0.95550 1.08855 1.06596 0.16630 0.33910 0.30899 1.15910 0.83128 0.81694 0.70025 0.94706 1.11755 1.06186 0.12572 0.36940 0.27215 1.17436 0.81409 0.72900 0.60493 0.79121 0.92876 0.87131 0.00768 0.12644 0.08184 1.17446 0.81406 0.74052 0.55194 0.90627 0.77456 0.85735 0.10417 0.05781 0.09564 1.17430 0.81422 0.72297 0.63660 0.92017 0.85464 0.88461 0.19962 0.06135 0.14153 1.17430 0.81421 0.72517 0.61347 0.91047 0.86636 0.88296 0.22960 0.08346 0.14783 1.17430 0.81427 0.72238 0.62480 0.87894 0.88941 0.88497 0.13540 0.15084 0.13724 1.17430 0.81429 0.72238 0.62542 0.88298 0.88003 0.89145 0.13932 0.12109 0.13781 1.17450 0.81445 0.79347 0.12006 0.85053 0.81112 0.82743 0.09666 0.12432 0.08914 1.17428 0.81432 0.73206 0.60635 0.78399 0.89717 0.96824 0.02084 0.09791 0.23225 1.17450 0.81409 0.73924 0.75772 0.95461 0.82191 0.79637 0.21250 0.13431 0.14358 0.50900 0.20279 0.51798 0.26203 0.51187 0.28391 0.51285 0.26681 0.51418 0.30218 0.51273 0.25424 0.51425 0.27006 0.51481 0.30391 0.51461 0.27780 0.51290 0.28431 0.49773 0.21681 0.48306 0.17657 0.49328 0.20957 0.51134 0.24649 0.49997 0.22983 0.50896 0.21283 0.50944 0.22319 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.087255 -0.440290 -0.300791 -0.464330 -0.401311 -0.129604 -0.076789 -0.409992 -0.447827 -0.412543 -0.389068 0.298311 -0.327406 -0.548817 0.288215 0.219995 0.204216 0.220340 0.183643 0.233025 0.215694 0.181274 0.207598 0.202789 0.285453 0.340365 0.297144 0.242170 0.270208 0.278215 0.267368 0.00000 -1.28157414e-01 -1.27483866e+00 2.27380644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3257 -3.2403 0.5779 3.3075 -89.0362 -103.1513 -93.4102 -12.9485 -0.5183 2.6110 6.1630 -7.9521 1.7891 -12.9485 -0.5183 2.6110 89.0768 12.8129 -34.9784 26.4307 33.6674 -56.6660 36.9959 2.9370 -13.2979 -21.0619 -4877.9662 -996.5883 -553.4213 -302.9530 299.5845 -123.0638 36.0461 142.3668 39.4242 -1072.6998 -939.7171 -253.0471 33.1188 29.2255 -22.6489 0 -1072.3281535 4.804E-9 2.292E-5 4.5820595,-5.9121877,1.3301281,-9.626896,-0.3853172,1.9411862 C01 [X(C9H17Cl1N2O2)] -0.1281574 -1.2748387 0.2273806 @ -0.000000919 -0.000025668 0.000042061 -0.000036564 -0.000023325 -0.000043673 0.000012702 -0.000062321 0.000054167 -0.000003237 -0.000006278 0.000007549 -0.000016112 -0.000060349 -0.000001244 0.000014486 -0.000014529 -0.000022938 0.000018261 0.000037972 0.000015257 -0.000002641 -0.000008731 0.000029752 -0.000005280 -0.000004316 -0.000013513 0.000011105 0.000015547 0.000007389 -0.000011478 0.000010176 0.000014339 0.000001284 0.000083298 -0.000090011 -0.000022435 0.000004081 -0.000034492 0.000037800 0.000041142 -0.000024956 0.000003892 -0.000009226 -0.000000411 -0.000000917 -0.000000320 -0.000015506 0.000002653 -0.000020247 -0.000001266 0.000000693 -0.000019802 0.000004921 -0.000004518 0.000022895 0.000007480 0.000001378 0.000015311 -0.000007904 -0.000000143 -0.000011196 0.000021355 0.000001014 -0.000007494 0.000019790 0.000003983 0.000009091 0.000017654 0.000006493 0.000001034 0.000009042 0.000002061 0.000011412 -0.000004635 0.000022289 0.000018721 -0.000001616 0.000001528 0.000012351 0.000007835 -0.000006946 0.000014833 -0.000012715 -0.000017535 -0.000003261 0.000010326 -0.000008093 -0.000012616 0.000010251 -0.000004805 -0.000008185 -0.000004287 203.5614999999999 AuxInfo=1/0/N:10,11,8,9,14,13,6,7,12,1,5,4,2,3/CRV:9.3,14.1/rA:31ClOO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s8;s9s10;s3s4s5;s5;s1s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s2;s5;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000257076 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.5614999999999 0 1 AuxInfo=1/0/N:10,11,8,9,14,13,6,7,12,1,5,4,2,3/CRV:9.3,14.1/rA:31ClOO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s8;s9s10;s3s4s5;s5;s1s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s2;s5;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28097.inp" -scrdir="/scratch/" chk=000257076-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 000257076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000268 0.000090 0.082826 0.030766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.501550e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.7107339178 182 416 182 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 AuxInfo=1/0/N:10,11,8,9,14,13,6,7,12,1,5,4,2,3/CRV:9.3,14.1/rA:31ClOO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s8;s9s10;s3s4s5;s5;s1s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s2;s5;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.754877 0.000000 5.252836 4.065384 0.000000 5.245826 2.881426 2.351938 0.000000 3.222865 4.686800 2.339675 2.355230 0.000000 6.627445 2.490110 2.877177 1.481893 3.740373 0.000000 7.675031 1.466905 4.076767 2.482639 4.743531 1.553960 0.000000 7.012675 3.853425 3.854919 2.523995 4.588099 1.551797 2.551576 0.000000 7.818500 2.494417 5.193749 3.094385 5.271108 2.569403 1.546302 2.983456 0.000000 7.187596 4.358358 5.034607 3.144213 5.149862 2.577838 2.989713 1.548781 2.557238 0.000000 8.162975 3.859118 5.792536 3.719054 5.913363 3.005871 2.552817 2.554676 1.549441 1.548364 0.000000 4.509700 3.722248 1.269760 1.404000 1.398166 2.514482 3.655760 3.503783 4.467144 4.359752 5.096260 0.000000 2.819607 5.864319 2.840346 3.724424 1.461974 4.997259 6.056744 5.825033 6.701327 6.510259 7.347018 2.490327 0.000000 1.905094 7.139112 3.879221 4.657041 2.496042 5.900328 7.114907 6.404111 7.625546 6.984143 8.030792 3.538500 1.528504 0.000000 6.916206 2.726900 2.350255 2.062707 3.895060 1.104228 2.179314 2.191460 3.512471 3.527364 3.986487 2.511747 4.927738 5.898118 0.000000 8.659410 2.050846 4.666301 3.417925 5.684847 2.168670 1.106127 2.811404 2.173931 3.377332 2.812159 4.482120 6.935024 7.983318 2.457551 0.000000 8.061043 4.155020 4.462188 3.449508 5.550457 2.167680 2.817216 1.108848 3.387806 2.177328 2.827057 4.352690 6.724425 7.335590 2.463654 2.623436 0.000000 6.489012 4.661549 3.592225 2.736679 4.333919 2.181742 3.506716 1.106077 3.989315 2.204614 3.522798 3.342736 5.416308 5.786057 2.530750 3.813672 1.779447 0.000000 7.020267 2.749791 5.081171 2.813928 4.681086 2.861398 2.186041 3.407402 1.111097 2.851933 2.192731 4.143726 6.125228 7.022283 3.866356 3.092296 4.080452 4.237250 0.000000 8.738397 2.709838 6.070238 4.068966 6.171775 3.513482 2.169414 3.984711 1.104982 3.523005 2.203509 5.391709 7.580129 8.585071 4.328509 2.483121 4.209576 5.033259 1.773276 0.000000 7.767449 5.403297 5.845392 4.140557 6.003594 3.528411 3.987644 2.185777 3.518445 1.106483 2.193967 5.247998 7.300174 7.605997 4.354361 4.191950 2.490910 2.544128 3.864286 4.369132 0.000000 6.281492 4.598507 4.930561 2.891173 4.555047 2.886929 3.429206 2.193855 2.853974 1.111203 2.185934 4.041875 5.922588 6.296331 3.899074 4.084404 3.099171 2.524727 2.700142 3.865773 1.771505 0.000000 8.480366 4.676993 6.701901 4.501266 6.526507 4.014132 3.513481 3.517095 2.192625 2.194583 1.106598 5.883780 7.977596 8.580390 5.040753 3.820654 3.837359 4.370848 2.514551 2.550729 2.543383 2.502421 0.000000 9.117908 4.167182 6.274503 4.436551 6.730658 3.408028 2.825546 2.832773 2.181513 2.179125 1.109473 5.762777 8.129189 8.844799 4.198248 2.631936 2.653254 3.846614 3.101468 2.512207 2.497967 3.094763 1.778036 0.000000 4.948364 3.326453 3.242211 1.022646 2.511334 2.153655 2.843390 2.813789 2.914611 2.904753 3.451133 2.096856 3.970004 4.744309 2.982537 3.868080 3.849298 3.058038 2.338353 3.904353 3.898007 2.342156 4.021645 4.358268 0.000000 6.870551 0.994499 3.504832 2.348493 3.822250 2.497267 1.995691 3.974612 2.859290 4.483425 4.217527 3.015676 4.975414 6.287119 2.753604 2.840127 4.495902 4.618224 2.742518 3.262048 5.573644 4.497492 4.979490 4.726121 2.777712 0.000000 2.903292 4.866109 3.255709 2.544103 1.021428 4.018513 4.862653 4.753728 5.086863 5.002120 5.701042 2.118489 2.134618 2.840767 4.421351 5.889793 5.798094 4.582177 4.328373 5.966190 5.851160 4.238671 6.158662 6.628756 2.273877 3.992237 0.000000 3.000913 6.151625 3.623581 4.364070 2.122662 5.693399 6.558205 6.664405 7.151200 7.267019 7.954553 3.236019 1.106592 2.167639 5.649852 7.480167 7.572907 6.366191 6.485471 7.933808 8.121572 6.637631 8.533351 8.774443 4.530529 5.198715 2.522175 0.000000 3.804876 5.819013 2.315899 3.891559 2.067976 4.938509 6.054783 5.821193 6.927785 6.740650 7.585739 2.501751 1.107169 2.155453 4.625513 6.810282 6.592277 5.381827 6.505608 7.796844 7.521523 6.315019 8.334337 8.250854 4.390434 5.005053 2.985586 1.792016 0.000000 2.435624 7.190445 3.742636 4.519037 2.758842 5.605406 6.958755 5.875029 7.477827 6.497105 7.690199 3.485860 2.198665 1.099275 5.594470 7.753899 6.766315 5.119826 6.975316 8.501880 7.000665 5.865040 8.264087 8.448642 4.641187 6.430782 3.149032 3.102445 2.550399 0.000000 2.433789 8.020514 4.595257 5.661549 3.453777 6.870147 8.084943 7.408664 8.666146 8.055720 9.106572 4.452020 2.195117 1.100166 6.765217 8.926876 8.297762 6.755524 8.068935 9.607848 8.663489 7.388923 9.674088 9.900124 5.806975 7.153367 3.846410 2.505111 2.539493 1.817795 0.000000 C9H17ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 AuxInfo=1/0/N:10,11,8,9,14,13,6,7,12,1,5,4,2,3/CRV:9.3,14.1/rA:31ClOO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s8;s9s10;s3s4s5;s5;s1s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s2;s5;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0186167 0.2436519 0.2242377 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= 7503 NPrTT= 36929 LenC2= 6728 LenP2D= 22066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.82D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -1072.00333740164 -1071.90012302479 0.103214376848 -1072.20605546994 -0.305932445152 -1072.17810763838 0.027947831569 -1072.28083173415 -0.102724095778 -1072.32716228347 -0.046330549318 -1072.32776178369 -0.000599500215 -1072.32790267920 -0.000140895510 -1072.32791190718 -0.000009227979 -1072.32802184703 -0.000109939854 -1072.32802203413 -0.000000187101 -1072.32802210894 -0.000000074805 -1072.32802233579 -0.000000226853 -1072.32802236426 -0.000000028476 -1072.32802236481 -0.000000000541 -1072.32802236486 -0.000000000055 -1072.32802236483 0.000000000026 -1072.32802236 17 1.068025328688e+03 -4.579453165641e+03 1.410389080670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742825. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.56D-15 1.04D-09 XBig12= 1.32D+02 3.69D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.56D-15 1.04D-09 XBig12= 3.28D+01 1.50D+00. 93 vectors produced by pass 2 Test12= 7.56D-15 1.04D-09 XBig12= 1.21D-01 2.72D-02. 93 vectors produced by pass 3 Test12= 7.56D-15 1.04D-09 XBig12= 5.59D-05 7.03D-04. 49 vectors produced by pass 4 Test12= 7.56D-15 1.04D-09 XBig12= 3.82D-09 5.84D-06. 3 vectors produced by pass 5 Test12= 7.56D-15 1.04D-09 XBig12= 2.38D-13 4.43D-08. 1 vectors produced by pass 6 Test12= 7.56D-15 1.04D-09 XBig12= 1.71D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.90D-15 Solved reduced A of dimension 425 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.333 3.654 117.499 2.731 -8.484 106.365 205.833 -2.282 201.175 11.773 -35.530 186.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1551.100S 2018-02-23T10:51:54.000+01:00 -100.69605 -18.74646 -18.73084 -14.03050 -14.02955 -10.03078 -9.96734 -9.95287 -9.94634 -9.93936 -9.90385 -9.90211 -9.90131 -9.89660 -9.17473 -7.00017 -6.98722 -6.98670 -0.96097 -0.91911 -0.85938 -0.84106 -0.77424 -0.74945 -0.69029 -0.67209 -0.66273 -0.59210 -0.56135 -0.55290 -0.54975 -0.52568 -0.50772 -0.46617 -0.44755 -0.42683 -0.41812 -0.41151 -0.40475 -0.40321 -0.38246 -0.37584 -0.36641 -0.35712 -0.35100 -0.34293 -0.33964 -0.33247 -0.31842 -0.30104 -0.29002 -0.28067 -0.26745 -0.26233 -0.26197 -0.22532 -0.22092 -0.21488 -0.20576 -0.03983 -0.00028 0.02638 0.05979 0.07425 0.08523 0.09384 0.09531 0.10057 0.10744 0.11179 0.12264 0.12982 0.13031 0.14314 0.15072 0.15880 0.16654 0.17216 0.17437 0.17711 0.18086 0.18564 0.19708 0.20488 0.21280 0.21451 0.22599 0.23234 0.23554 0.24247 0.25908 0.26075 0.28294 0.28860 0.29284 0.30872 0.31084 0.32064 0.33962 0.34254 0.35051 0.36736 0.37511 0.38298 0.39772 0.41137 0.42259 0.43246 0.44454 0.45149 0.46784 0.47444 0.48265 0.49667 0.50053 0.52033 0.56386 0.57236 0.59547 0.61871 0.62576 0.67094 0.67831 0.69257 0.70033 0.73283 0.74537 0.76824 0.79066 0.80537 0.81565 0.83269 0.84334 0.86148 0.86931 0.89872 0.93499 0.94025 0.95789 0.96106 0.97260 0.99844 1.03151 1.04701 1.06045 1.07745 1.09416 1.09974 1.10085 1.11376 1.13419 1.14230 1.15055 1.17181 1.18255 1.19828 1.25969 1.32966 1.37809 1.39647 1.40499 1.50789 1.66819 1.76494 5.89336 5.90398 5.91660 8.63194 22.37054 22.45203 22.47604 22.57806 22.58588 22.59374 22.65371 22.66149 22.66467 31.46573 31.50064 41.54571 41.54753 217.50247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.087245 -0.440307 -0.300796 -0.464418 -0.401356 -0.129179 -0.076792 -0.409933 -0.447891 -0.412446 -0.389228 0.298261 -0.327392 -0.548891 0.288154 0.220001 0.204150 0.220290 0.183642 0.233013 0.215670 0.181246 0.207639 0.202842 0.285466 0.340362 0.297139 0.242189 0.270203 0.278230 0.267379 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 Cl O O N N C C C C C C C C C -0.087245 -0.099945 -0.300796 -0.178952 -0.104217 0.158975 0.143209 0.014507 -0.031237 -0.015530 0.021253 0.298261 0.185000 -0.003282 0.00000 -1.91660981e-01 1.28641498e+00 -4.04707994e-02 1.50333344e+02 3.65372157e+00 1.17498957e+02 2.73126862e+00 -8.48423654e+00 1.06364837e+02 -27.6287 -11.5259 -5.0646 0.0020 0.0023 0.0026 17.4098 25.2722 55.1417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3502 19.0950 54.4444 66.0488 87.1460 112.2853 155.1934 167.8666 214.6134 240.0121 273.8393 318.6930 326.6268 356.9941 377.0018 394.8960 411.2582 433.4946 476.5712 485.3687 549.7472 593.2797 597.7314 607.0301 700.5518 711.1991 773.3648 806.8250 837.6056 838.8727 892.2212 907.8600 941.3431 954.4020 984.0285 999.4945 1020.6532 1036.1143 1048.7793 1067.9245 1095.4261 1113.0715 1125.1967 1147.0284 1176.8495 1202.4351 1208.7263 1221.2327 1234.3578 1242.4847 1257.2226 1294.1321 1298.5164 1311.4028 1320.7564 1331.2119 1339.8293 1347.3992 1356.7198 1369.7790 1372.8995 1439.8050 1444.7582 1453.9170 1456.5968 1469.0471 1473.1545 1481.2629 1499.0642 1635.5380 2952.4921 2961.8771 2973.8221 2981.3225 2992.4948 3023.3176 3032.9681 3038.6245 3048.2034 3050.8555 3051.4874 3056.3800 3065.1950 3153.9840 3500.9691 3527.6730 3547.6598 5.6366 4.5764 6.8934 6.6669 3.7542 3.3044 3.7293 5.2478 2.5858 5.1987 2.1996 2.0355 1.7579 2.2137 2.1365 1.8598 2.0592 2.3747 2.3886 2.7287 1.5478 3.9142 2.4213 2.1940 3.8151 8.6239 2.3686 1.6103 2.5517 2.1144 1.9196 1.6920 2.3850 2.8862 2.4326 1.9694 2.6155 1.5734 2.0222 1.7610 1.3677 2.6051 1.9411 1.7645 1.5890 1.5515 1.6343 1.3451 1.3096 1.4783 1.3454 1.3808 1.1728 1.3497 1.4739 1.3676 1.4268 1.3639 1.4385 1.3100 1.2873 1.1098 1.1433 1.0906 1.4159 1.0914 1.0880 1.1694 1.9641 5.1876 1.0680 1.0681 1.0614 1.0625 1.0597 1.0851 1.0927 1.0995 1.1004 1.0957 1.0886 1.0952 1.0624 1.1120 1.0649 1.0760 1.0771 0.0008 0.0010 0.0120 0.0171 0.0168 0.0245 0.0529 0.0871 0.0702 0.1764 0.0972 0.1218 0.1105 0.1662 0.1789 0.1709 0.2052 0.2629 0.3196 0.3787 0.2756 0.8117 0.5097 0.4763 1.1032 2.5700 0.8347 0.6176 1.0548 0.8767 0.9003 0.8216 1.2452 1.5490 1.3879 1.1591 1.6053 0.9952 1.3105 1.1833 0.9670 1.9016 1.4480 1.3678 1.2966 1.3217 1.4069 1.1820 1.1756 1.3446 1.2529 1.3625 1.1651 1.3676 1.5148 1.4280 1.5090 1.4589 1.5601 1.4482 1.4296 1.3555 1.4061 1.3583 1.7700 1.3877 1.3911 1.5118 2.6005 8.1759 5.4851 5.5206 5.5304 5.5639 5.5910 5.8435 5.9224 5.9815 6.0238 6.0087 5.9726 6.0275 5.8809 6.5171 7.6902 7.8895 7.9870 1.5168 1.1824 1.5058 8.2959 10.4795 6.2588 4.0618 0.9749 1.2392 6.6064 6.4755 11.1678 11.7684 27.9461 9.2875 49.9017 11.6922 13.6666 17.6587 3.9581 160.8883 20.2985 74.0999 55.9750 4.3810 5.8921 2.5976 7.7905 7.0642 20.7565 3.3020 17.7170 13.7558 13.2019 10.4398 33.6379 55.6371 14.1135 5.5864 3.1458 1.3249 18.0958 9.2008 1.6721 14.6543 83.9281 21.1988 16.1274 9.9487 163.6779 13.2954 11.6963 32.2118 3.4890 72.9899 3.6974 6.7123 9.4974 5.9419 12.9622 15.2394 12.8267 48.0569 15.4923 74.9182 16.0407 7.5420 37.3719 552.5452 173.4107 29.0596 24.9106 42.5750 24.4762 50.6821 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