Gaussian 09 GINC-KIMIK2035 CBGUSER 000257077 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 253.02119999999985 0 1 AuxInfo=1/0/N:13,12,11,10,16,15,9,8,14,2,1,5,7,6,3,4/CRV:9.3,13.2,15.1,16.1/rA:31ClClO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s1s8;s8;s9;s10;s11s12;s3s5s6;s6;s2s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1197.inp" -scrdir="/scratch/" chk=000257077.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 000257077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 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 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 3 4 5 5 5 6 6 6 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 9 16 14 7 8 14 27 7 14 15 9 10 17 11 18 12 19 20 13 21 22 13 23 24 25 26 16 28 29 30 31 1.8025 1.789 1.2148 1.1915 1.4888 1.3983 1.0225 1.352 1.4709 1.4994 1.5483 1.5404 1.1292 1.5254 1.1155 1.5332 1.1097 1.1086 1.5341 1.1089 1.1087 1.5337 1.1074 1.108 1.1077 1.1075 1.5274 1.1165 1.1158 1.1057 1.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 7 7 14 4 5 5 5 9 9 10 1 1 1 8 8 11 8 8 8 12 12 19 9 9 9 13 13 21 10 10 10 13 13 23 11 11 11 12 12 25 3 3 5 6 6 6 16 16 28 2 2 2 15 15 30 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 27 27 14 15 15 6 9 10 17 10 17 17 8 11 18 11 18 18 12 19 20 19 20 20 13 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 5 6 6 16 28 29 28 29 29 15 30 31 30 31 31 117.5192 115.6991 120.452 120.0866 123.7361 116.1069 118.8544 111.6348 109.3833 107.485 110.1854 108.536 109.5567 107.702 108.2713 106.3831 113.7813 109.4944 110.8853 113.1822 109.4807 108.5814 109.8746 109.8356 105.5998 110.1361 110.0225 110.8062 110.3846 110.2773 105.1139 111.8608 110.1455 109.4646 109.9599 109.7733 105.4361 111.4233 109.9992 109.6343 109.9827 109.9219 105.722 124.308 118.6357 116.8371 110.2753 108.7743 109.0449 111.0808 110.3502 107.2359 107.7733 108.0185 108.1251 112.6548 111.4424 108.6718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 27 27 27 8 8 27 27 14 15 7 7 15 15 7 7 7 14 14 14 5 5 5 10 10 10 17 17 17 5 5 5 9 9 9 17 17 17 1 1 1 8 8 8 18 18 18 8 8 8 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 6 6 6 28 28 28 29 29 29 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 14 14 14 14 7 7 14 14 14 14 15 15 15 15 15 15 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 9 10 17 9 10 17 3 6 3 6 4 4 3 5 3 5 16 28 29 16 28 29 1 11 18 1 11 18 1 11 18 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 13 23 24 13 23 24 13 23 24 12 25 26 12 25 26 12 25 26 11 25 26 11 25 26 11 25 26 2 30 31 2 30 31 2 30 31 -84.5129 153.2747 34.4015 67.7308 -54.4816 -173.3548 -22.2264 163.2419 -173.0961 12.3721 -177.8543 -1.0265 169.018 -16.1274 -8.0444 166.8101 -102.5096 19.5342 136.1769 74.4339 -163.5223 -46.8797 50.8742 -69.1447 166.1563 172.6245 52.6056 -72.0934 -67.4135 172.5676 47.8686 72.561 -50.3791 -165.2044 -50.5159 -173.456 71.7188 -169.8588 67.2011 -47.6242 -175.394 62.7032 -53.1041 -55.6971 -177.5998 66.5929 68.2528 -53.65 -169.4572 52.9976 -69.6153 174.8951 175.7194 53.1065 -62.383 -68.5345 168.8526 53.363 56.0371 -66.2025 177.9483 177.7249 55.4853 -60.3639 -66.5646 171.1957 55.3466 -55.2606 66.9885 -177.0052 67.458 -170.2929 -54.2867 -176.9807 -54.7316 61.2747 175.0068 55.9433 -66.5117 54.3353 -64.7282 172.8168 -64.4597 176.4768 54.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 186 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= 9045 NPrTT= 44335 LenC2= 7983 LenP2D= 25485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.74D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00198 0.00407 0.00501 0.00525 0.00646 0.00695 0.00768 0.00941 0.01826 0.01931 0.02043 0.02955 0.03797 0.04032 0.04248 0.04348 0.04585 0.04655 0.04705 0.04843 0.05047 0.05270 0.05331 0.05439 0.05458 0.05602 0.05924 0.06243 0.06916 0.07886 0.08093 0.08112 0.08146 0.08291 0.08884 0.09039 0.10231 0.12057 0.12374 0.13035 0.15168 0.15579 0.15979 0.16023 0.17360 0.18783 0.21205 0.21876 0.22186 0.22359 0.23248 0.24470 0.25235 0.25647 0.26493 0.27472 0.27976 0.28413 0.29042 0.29540 0.29769 0.30094 0.30997 0.31530 0.31923 0.31983 0.32195 0.32365 0.32607 0.32664 0.32729 0.32793 0.32801 0.32836 0.32872 0.32937 0.33083 0.33231 0.33859 0.40351 0.43970 0.45300 0.48422 0.57590 0.83416 1.01448 RFO step: Lambda=-2.12325893D-08. 1 2 3 0.00184175 0.00000251 0.00000000 0.00000184 0.00000006 0.00000006 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 3.59988 3.56036 2.38153 2.41225 2.77982 2.58666 1.93612 2.64517 2.76224 2.79641 2.92230 2.94563 2.08525 2.89933 2.08501 2.92462 2.08827 2.09494 2.93643 2.08657 2.09343 2.92453 2.09613 2.08980 2.09606 2.08970 2.90635 2.08447 2.07984 2.07743 2.07638 2.12564 2.11164 2.04047 2.03740 2.15118 2.09450 2.01003 1.95266 1.94527 1.85321 1.88657 1.91090 1.91504 1.91783 1.91288 1.80694 1.98332 1.90021 1.93447 1.95910 1.89375 1.89016 1.93943 1.90950 1.86908 1.91606 1.91294 1.91917 1.93102 1.92435 1.85962 1.94189 1.91763 1.91296 1.91510 1.92104 1.85319 1.94854 1.90631 1.90692 1.90749 1.92943 1.86307 2.21691 2.07959 1.98666 1.93228 1.87474 1.88340 1.92563 1.91866 1.92831 1.89003 1.84930 1.85178 1.96406 1.95210 1.94895 -2.09400 2.07458 -0.01016 0.93236 -1.18225 3.01620 -0.09770 3.05093 -3.12853 0.02010 -3.10964 0.01680 3.11390 -0.03413 -0.01306 3.12209 -1.64250 0.46102 2.54026 1.48347 -2.69619 -0.61696 1.00361 -1.14675 2.97131 -3.13134 1.00149 -1.16364 -1.04591 3.08692 0.92179 1.18268 -0.96744 -2.99059 -0.97004 -3.12016 1.13988 -3.05286 1.08021 -0.94294 3.12909 1.00472 -1.03400 -1.00103 -3.12541 1.11907 1.14542 -0.97896 -3.01767 0.96990 -1.15452 3.09863 3.09414 0.96972 -1.06031 -1.12884 3.02992 0.99989 0.94842 -1.16312 3.08803 3.06195 0.95041 -1.08163 -1.16857 3.00307 0.97104 -0.94686 1.16400 -3.07354 1.17902 -2.99330 -0.94765 -3.07090 -0.96005 1.08560 3.11980 1.08156 -1.12898 1.04685 -0.99140 3.08125 -1.08412 -3.12236 0.95029 0.00001 0.00000 0.00002 -0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 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 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00010 -0.00009 -0.00002 0.00005 -0.00002 0.00003 -0.00002 0.00007 -0.00008 -0.00005 -0.00005 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00010 0.00002 0.00002 -0.00007 0.00007 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00007 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-0.00029 -0.00039 -0.00025 -0.00017 -0.00026 -0.00012 -0.00001 -0.00010 0.00004 3.59977 3.56019 2.38153 2.41229 2.77988 2.58671 1.93608 2.64521 2.76213 2.79637 2.92228 2.94566 2.08524 2.89938 2.08500 2.92461 2.08826 2.09495 2.93642 2.08658 2.09344 2.92456 2.09613 2.08980 2.09606 2.08970 2.90639 2.08447 2.07986 2.07745 2.07635 2.12553 2.11165 2.04048 2.03739 2.15127 2.09443 2.01010 1.95258 1.94528 1.85321 1.88659 1.91094 1.91505 1.91780 1.91294 1.80702 1.98330 1.90027 1.93432 1.95902 1.89374 1.89017 1.93944 1.90956 1.86910 1.91608 1.91292 1.91922 1.93107 1.92431 1.85957 1.94189 1.91757 1.91303 1.91507 1.92102 1.85322 1.94852 1.90638 1.90694 1.90747 1.92939 1.86305 2.21682 2.07955 1.98679 1.93238 1.87457 1.88363 1.92568 1.91857 1.92820 1.89004 1.84938 1.85186 1.96403 1.95199 1.94894 -2.09416 2.07445 -0.01030 0.93108 -1.18350 3.01493 -0.09809 3.05054 -3.12784 0.02079 -3.10926 0.01714 3.11329 -0.03474 -0.01363 3.12152 -1.64539 0.45814 2.53728 1.48054 -2.69912 -0.61998 1.00371 -1.14669 2.97153 -3.13127 1.00151 -1.16346 -1.04580 3.08699 0.92202 1.18249 -0.96758 -2.99074 -0.97014 -3.12021 1.13981 -3.05303 1.08009 -0.94307 3.12915 1.00471 -1.03395 -1.00098 -3.12541 1.11911 1.14543 -0.97901 -3.01767 0.97001 -1.15434 3.09877 3.09418 0.96983 -1.06025 -1.12873 3.03011 1.00003 0.94839 -1.16317 3.08795 3.06193 0.95038 -1.08169 -1.16865 3.00298 0.97091 -0.94693 1.16399 -3.07360 1.17887 -2.99340 -0.94780 -3.07104 -0.96013 1.08547 3.11951 1.08117 -1.12923 1.04668 -0.99166 3.08113 -1.08412 -3.12246 0.95033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.009807 0.001842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.992470e-08 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 3 4 5 5 5 6 6 6 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 9 16 14 7 8 14 27 7 14 15 9 10 17 11 18 12 19 20 13 21 22 13 23 24 25 26 16 28 29 30 31 1.905 1.8841 1.2603 1.2765 1.471 1.3688 1.0245 1.3998 1.4617 1.4798 1.5464 1.5588 1.1035 1.5343 1.1033 1.5476 1.1051 1.1086 1.5539 1.1042 1.1078 1.5476 1.1092 1.1059 1.1092 1.1058 1.538 1.1031 1.1006 1.0993 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 7 7 14 4 5 5 5 9 9 10 1 1 1 8 8 11 8 8 8 12 12 19 9 9 9 13 13 21 10 10 10 13 13 23 11 11 11 12 12 25 3 3 5 6 6 6 16 16 28 2 2 2 15 15 30 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 27 27 14 15 15 6 9 10 17 10 17 17 8 11 18 11 18 18 12 19 20 19 20 20 13 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 5 6 6 16 28 29 28 29 29 15 30 31 30 31 31 121.7905 120.9883 116.9103 116.7346 123.2536 120.0062 115.1661 111.8794 111.4558 106.1808 108.0924 109.4866 109.7237 109.8833 109.5998 103.5302 113.636 108.8738 110.8367 112.2483 108.504 108.2984 111.1213 109.4062 107.0903 109.7823 109.6037 109.9605 110.6391 110.257 106.5485 111.2619 109.8719 109.6047 109.7273 110.0674 106.1797 111.6431 109.2236 109.2585 109.2911 110.5479 106.7458 127.0194 119.152 113.8275 110.7116 107.415 107.9111 110.3307 109.9313 110.4839 108.2909 105.957 106.0991 112.5326 111.8472 111.6666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 27 27 27 8 8 27 27 14 15 7 7 15 15 7 7 7 14 14 14 5 5 5 10 10 10 17 17 17 5 5 5 9 9 9 17 17 17 1 1 1 8 8 8 18 18 18 8 8 8 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 6 6 6 28 28 28 29 29 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 8 8 8 8 8 8 14 14 14 14 7 7 14 14 14 14 15 15 15 15 15 15 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 9 10 17 9 10 17 3 6 3 6 4 4 3 5 3 5 16 28 29 16 28 29 1 11 18 1 11 18 1 11 18 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 13 23 24 13 23 24 13 23 24 12 25 26 12 25 26 12 25 26 11 25 26 11 25 26 11 25 26 2 30 31 2 30 31 2 30 -119.9771 118.8647 -0.5819 53.4205 -67.7377 172.8158 -5.598 174.8054 -179.2517 1.1517 -178.1693 0.9627 178.4134 -1.9554 -0.7484 178.8828 -94.1083 26.4148 145.5462 84.9965 -154.4804 -35.349 57.5026 -65.7037 170.2436 -179.4128 57.3809 -66.6718 -59.9263 176.8673 52.8147 67.7625 -55.4304 -171.3479 -55.5792 -178.7721 65.3104 -174.9158 61.8913 -54.0262 179.2837 57.566 -59.2436 -57.3549 -179.0726 64.1177 65.6275 -56.0903 -172.8999 55.5711 -66.1491 177.5386 177.281 55.5607 -60.7515 -64.678 173.6017 57.2894 54.3404 -66.6421 176.9309 175.4368 54.4543 -61.9727 -66.9542 172.0633 55.6363 -54.2512 66.692 -176.1009 67.5531 -171.5036 -54.2965 -175.9498 -55.0066 62.2005 178.7515 61.9686 -64.6858 59.9799 -56.8031 176.5426 -62.1153 -178.8982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.02119999999985 AuxInfo=1/0/N:13,12,11,10,16,15,9,8,14,2,1,5,7,6,3,4/CRV:9.3,13.2,15.1,16.1/rA:31ClClO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s1s8;s8;s9;s10;s11s12;s3s5s6;s6;s2s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.043444 0.000000 3.028929 4.468516 0.000000 5.249484 4.839956 4.495135 0.000000 2.977001 6.154955 2.312091 3.989635 0.000000 3.805544 4.047009 2.313429 2.191427 2.444618 0.000000 4.268926 4.925737 3.523026 1.191498 2.801663 1.351995 0.000000 2.709903 7.102310 2.824067 5.413107 1.488834 3.788021 4.222356 0.000000 1.802489 7.412566 3.562563 5.811662 2.512734 4.402138 4.685836 1.548347 0.000000 4.107203 8.480758 4.174362 6.274896 2.472187 4.908471 5.116710 1.540389 2.533013 0.000000 2.701814 8.236157 4.733532 5.809447 3.137712 4.933178 4.789315 2.574683 1.525389 2.974972 0.000000 4.574790 9.234240 5.224803 6.301223 3.119594 5.414655 5.237937 2.565725 2.943881 1.533206 2.534710 0.000000 4.095866 9.456495 5.636408 6.666140 3.723744 5.861198 5.635407 2.992144 2.508290 2.540534 1.534119 1.533747 0.000000 2.931427 4.784302 1.214754 3.530231 1.398325 1.470946 2.446526 2.468963 3.254120 3.724303 4.105875 4.506236 4.971967 0.000000 4.696633 2.683569 2.732510 2.767255 3.777511 1.499376 2.515482 4.988766 5.592539 6.188114 6.284210 6.845834 7.288803 2.520488 0.000000 4.370593 1.788980 3.025370 3.633010 4.479855 2.483596 3.426433 5.434515 5.685996 6.832203 6.454842 7.507201 7.677629 3.153171 1.527389 0.000000 2.951529 6.861502 2.418027 5.946448 2.121761 4.034738 4.773776 1.129169 2.187236 2.193693 3.524332 3.525782 3.969381 2.572046 4.972680 5.327177 0.000000 2.372243 8.106759 4.178113 6.898480 3.456242 5.378251 5.768223 2.189626 1.115491 2.876470 2.187312 3.415228 2.838434 4.124418 6.465652 6.448579 2.436784 0.000000 4.875968 8.498821 4.251704 6.254919 2.641019 4.895749 5.140948 2.178133 3.493404 1.109674 3.968633 2.176900 3.498009 3.800554 6.099137 6.945593 2.569208 3.889606 0.000000 4.511878 9.166761 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74381 1.22405 0.97415 1.01090 1.08092 0.92841 1.79113 1.80238 1.79525 0.22807 0.22732 0.22812 0.77753 0.91916 0.82586 0.69605 0.94564 0.80350 0.74381 1.22406 0.97372 1.01207 1.08199 0.92182 1.78392 1.80232 1.80235 0.22867 0.22749 0.22752 0.68607 0.91666 0.91627 0.55213 0.94369 0.96615 1.13243 0.85923 0.97054 0.84148 1.27436 1.08061 1.06338 0.40266 0.25797 0.33404 1.13256 0.85899 0.98391 0.89690 1.19314 1.14689 1.02362 0.29946 0.31578 0.34857 1.15919 0.83107 0.82300 0.74896 0.93391 1.04147 1.12338 0.12056 0.22624 0.38400 1.15943 0.83068 0.84715 0.71866 0.96315 0.94809 1.11053 0.16597 0.05568 0.38853 1.16015 0.82988 0.94142 0.79480 1.14353 0.85185 0.80375 0.16966 0.06678 0.20883 1.17438 0.81411 0.72676 0.59511 0.81704 0.90193 0.86069 0.05714 0.11412 0.01381 1.17445 0.81394 0.72614 0.74038 0.81526 0.92633 0.83046 0.12943 0.16849 0.11873 1.17426 0.81420 0.72175 0.64249 0.88867 0.88972 0.89304 0.11460 0.12479 0.16497 1.17427 0.81423 0.72286 0.60686 0.88969 0.86911 0.91252 0.11895 0.10594 0.16777 1.17426 0.81427 0.72219 0.61864 0.90379 0.87671 0.88852 0.19899 0.11082 0.12183 1.17427 0.81427 0.72260 0.61972 0.88602 0.92044 0.86162 0.13651 0.18848 0.06690 1.17446 0.81432 0.79737 0.13623 0.85796 0.84590 0.80039 0.04401 0.07933 0.11140 1.17432 0.81426 0.73332 0.62876 0.77955 0.96611 0.88664 0.11688 0.19112 0.06386 1.17435 0.81418 0.73227 0.76311 0.75985 0.98093 0.89561 0.07155 0.30163 0.11593 0.50170 0.21250 0.50760 0.21415 0.50988 0.26022 0.51205 0.27790 0.51102 0.25266 0.51044 0.26215 0.51557 0.28335 0.51342 0.26353 0.51364 0.27951 0.51350 0.27088 0.48807 0.19083 0.49910 0.23482 0.50153 0.23222 0.50813 0.22134 0.50161 0.18109 -5.8846 0.4252 -1.8180 6.1737 -108.4736 -117.3552 -111.6674 -0.0719 -1.4956 -5.0609 4.0252 -4.8565 0.8313 -0.0719 -1.4956 -5.0609 -193.6608 -6.9889 -63.1082 -56.4473 -0.5297 -43.6630 -35.4960 -6.1164 -9.6705 -13.6360 -5813.8395 -799.2676 -1121.2292 -11.4662 -522.0508 41.0456 -114.6573 -369.6587 -90.0067 -1069.7943 -1127.6488 -315.4194 -62.4899 -105.7905 4.0281 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 0 253.02119999999985 AuxInfo=1/0/N:13,12,11,10,16,15,9,8,14,2,1,5,7,6,3,4/CRV:9.3,13.2,15.1,16.1/rA:31ClClO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s1s8;s8;s9;s10;s11s12;s3s5s6;s6;s2s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.222204 0.000000 4.036009 4.782618 0.000000 5.829084 4.816441 4.605339 0.000000 3.156927 6.241537 2.353525 3.920858 0.000000 4.553244 4.135624 2.349369 2.260193 2.372088 0.000000 4.779088 5.019497 3.583804 1.276508 2.644727 1.399764 0.000000 2.832695 7.354388 2.914838 5.377694 1.471017 3.762634 4.102430 0.000000 1.904977 8.104141 4.060513 5.980016 2.500144 4.671152 4.770872 1.546415 0.000000 4.229265 8.527812 3.991674 6.145519 2.504214 4.731809 4.906696 1.558762 2.513622 0.000000 2.818463 8.874799 5.167390 5.934494 3.098815 5.169871 4.839158 2.578337 1.534260 2.987473 0.000000 4.740177 9.288370 5.122991 6.115504 3.104725 5.237880 4.985272 2.579092 2.953411 1.547642 2.565837 0.000000 4.229879 9.850392 5.830144 6.621953 3.695188 5.896711 5.522702 3.015534 2.526319 2.554868 1.553889 1.547597 0.000000 3.686675 4.974765 1.260250 3.579774 1.368801 1.461713 2.436557 2.481737 3.570069 3.566249 4.376107 4.382362 5.057717 0.000000 5.608464 2.780983 2.821498 2.755330 3.742594 1.479799 2.533928 5.021957 5.969130 6.008185 6.594025 6.645128 7.354410 2.547519 0.000000 5.454097 1.884062 3.376111 3.476296 4.477372 2.482938 3.387069 5.625258 6.289844 6.862530 7.001695 7.545702 8.013403 3.307962 1.537976 0.000000 2.998261 7.073214 2.415720 5.870110 2.070316 3.945281 4.615793 1.103465 2.178877 2.192795 3.518052 3.525740 3.995423 2.501798 4.971789 5.469712 0.000000 2.414491 8.897417 4.665468 7.059875 3.431081 5.629675 5.836187 2.170858 1.103338 2.785663 2.185313 3.367764 2.823527 4.406644 6.860800 7.137826 2.453302 0.000000 5.007927 8.275412 3.780061 6.061756 2.708306 4.569408 4.872450 2.178135 3.471283 1.105065 3.993793 2.202026 3.521094 3.467187 5.713527 6.741940 2.521586 3.783716 0.000000 4.525530 9.306403 4.613167 7.208984 3.436412 5.688311 5.954858 2.178028 2.770224 1.108594 3.384633 2.182730 2.831945 4.410211 6.904761 7.670295 2.469254 2.583518 1.780503 0.000000 2.961561 9.539792 6.025688 6.683375 4.086715 6.036124 5.665273 3.522772 2.170230 3.979352 1.104165 3.524187 2.200748 5.286132 7.421360 7.663687 4.334337 2.495106 5.029700 4.191309 0.000000 2.983873 8.281194 5.023068 4.988898 2.820662 4.543055 3.989115 2.866449 2.177518 3.425065 1.107794 2.875780 2.198586 4.037385 5.981249 6.402062 3.867202 3.096936 4.258731 4.088349 1.772902 0.000000 4.947416 8.762632 4.986880 5.221609 2.837766 4.634950 4.182779 2.876992 3.402735 2.189209 2.872332 1.109224 2.187307 4.055986 6.051445 7.041186 3.885873 4.079624 2.516022 3.099587 3.883840 2.740434 0.000000 5.789429 10.193280 5.968947 6.956394 4.099471 6.139602 5.878735 3.530485 3.946022 2.183269 3.522637 1.105873 2.189176 5.301237 7.503822 8.501856 4.353452 4.175055 2.542931 2.496365 4.362478 3.886645 1.771145 0.000000 4.559672 10.603216 6.356271 7.648265 4.436557 6.745831 6.506825 3.444077 2.815644 2.847501 2.186286 2.181640 1.109187 5.753263 8.169196 8.779720 4.236999 2.662680 3.857983 2.675268 2.496907 3.104079 3.096033 2.487529 0.000000 5.001647 10.474716 6.711055 6.844661 4.454564 6.467956 5.872675 4.011147 3.482443 3.516702 2.184245 2.195278 1.105821 5.819459 7.946540 8.628810 5.039640 3.833725 4.368445 3.849330 2.543581 2.499029 2.497446 2.551075 1.777624 0.000000 3.480299 6.508483 3.224957 3.376274 1.024548 2.459851 2.149110 2.183006 2.821006 2.916982 2.890569 2.986718 3.471208 2.047622 3.937645 4.708693 3.009856 3.864136 3.188257 3.936722 3.869341 2.293291 2.428054 3.993999 4.396211 4.009599 0.000000 6.479371 2.954865 3.831928 2.369094 4.436731 2.093701 2.629565 5.812591 6.761308 6.661770 7.206487 7.126720 7.887245 3.401591 1.103052 2.181955 5.885807 7.710299 6.308495 7.629288 8.046959 6.483027 6.396968 7.929566 8.778899 8.365678 4.427728 0.000000 5.976661 2.968440 2.497593 3.714133 3.961752 2.098308 3.342928 5.067918 6.197207 5.948306 6.987147 6.778331 7.630417 2.652419 1.100604 2.175032 4.832533 6.980732 5.505494 6.764739 7.870958 6.510107 6.281320 7.560727 8.359802 8.314689 4.368013 1.810451 0.000000 5.415089 2.428381 4.112852 3.125791 4.727161 2.790920 3.262127 5.933867 6.388724 7.210780 6.915537 7.710469 8.023189 3.777335 2.206744 1.099331 5.935960 7.302854 7.209439 8.059336 7.482642 6.204500 7.143730 8.708244 8.846151 8.534726 4.757579 2.537339 3.106780 0.000000 4.839275 2.430039 2.914423 4.245730 4.300475 2.801926 3.872555 5.223755 5.814915 6.568163 6.713889 7.403014 7.791777 3.130488 2.197815 1.098770 4.908170 6.553418 6.522287 7.257644 7.324213 6.260479 7.052275 8.384026 8.451467 8.506174 4.719632 3.105682 2.505092 1.818725 0.000000 0.7329370 0.1894334 0.1770738 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 196 196 196 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 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= 9045 NPrTT= 44335 LenC2= 7903 LenP2D= 25151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.77D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1585.34187605717 -1585.42140886703 -0.079532809854 -1585.48731132003 -0.065902453000 -1584.89787550600 0.589435814029 -1585.66044387067 -0.762568364672 -1585.69492913348 -0.034485262807 -1585.70378210608 -0.008852972604 -1585.70480850383 -0.001026397749 -1585.70494208574 -0.000133581911 -1585.70494519771 -0.000003111965 -1585.70501619274 -0.000070995031 -1585.70501646482 -0.000000272084 -1585.70501612152 0.000000343302 -1585.70501665373 -0.000000532207 -1585.70501667088 -0.000000017154 -1585.70501667494 -0.000000004060 -1585.70501667507 -0.000000000131 -1585.70501667503 0.000000000040 -1585.70501668 18 1.580777896282e+03 -6.566465362168e+03 1.986960443439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31518298e+00 1.67284347e-01 -7.15240140e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020242931 -0.006480412 0.035374068 0.035007087 0.007860228 0.009012299 0.017581149 0.053039645 0.024955143 0.093591170 -0.078790545 -0.014464904 0.003902998 -0.000208071 0.013311551 0.016310300 0.038410611 0.010660647 -0.114537369 0.049115960 0.001493831 0.006816962 0.014794606 -0.006159204 -0.018237960 0.007532226 -0.010810763 -0.001814274 0.009727063 -0.006266459 -0.004907514 -0.007688947 0.003887700 -0.005076872 -0.001603169 -0.007147992 -0.008383991 -0.006156729 -0.001432434 -0.018935759 -0.049205876 -0.040427312 0.000429932 0.001172707 -0.010976915 -0.031162067 -0.002976531 0.005704826 -0.002286286 -0.015222134 -0.003827901 0.003823506 -0.004337232 -0.004708471 0.001188615 -0.000173474 0.003302845 -0.000853332 -0.001479123 0.001607255 0.001073149 0.002409709 -0.000872872 0.001446802 0.002372251 -0.001257576 0.001070139 -0.001833465 0.000101891 0.001064642 0.000183780 0.000224316 0.000261795 0.001959563 0.000215794 0.000475239 0.000104651 0.000444129 0.008147449 -0.002828141 -0.001824375 -0.008078868 0.001070220 0.004340039 -0.003660156 -0.006705478 0.004706488 0.001052487 0.001204171 -0.003636449 0.004448097 -0.005268063 -0.005529194 0.114537369 0.022491819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1585.73802045150 -1585.73802793803 -0.000007486531 -1585.73802729234 0.000000645684 -1585.73802803850 -0.000000746158 -1585.73802807202 -0.000000033525 -1585.73802807866 -0.000000006635 -1585.73802807906 -0.000000000401 -1585.73802807916 -0.000000000105 -1585.73802807917 -0.000000000007 -1585.73802808 9 1.580062765654e+03 -6.475251478358e+03 1.941701950770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.692707 -100.689127 -18.815493 -18.766021 -14.144770 -14.099012 -14.048553 -10.058190 -9.976747 -9.968654 -9.965651 -9.963086 -9.922738 -9.920968 -9.918733 -9.916820 -9.171321 -9.167905 -6.997246 -6.993307 -6.983466 -6.983091 -6.980217 -6.980086 -1.078632 -0.993850 -0.903101 -0.876027 -0.794669 -0.780300 -0.747826 -0.715889 -0.700580 -0.677692 -0.644676 -0.602532 -0.578503 -0.566744 -0.555971 -0.528483 -0.500313 -0.474781 -0.457249 -0.452133 -0.443331 -0.435218 -0.430744 -0.413456 -0.392343 -0.387384 -0.385750 -0.372484 -0.371405 -0.369911 -0.362817 -0.359440 -0.355198 -0.347271 -0.335642 -0.306606 -0.300371 -0.297862 -0.272827 -0.258602 -0.257466 -0.256838 -0.255735 -0.250577 -0.240436 -0.218306 -0.134652 -0.036721 -0.034255 -0.017673 0.039911 0.062256 0.079305 0.082265 0.086745 0.090263 0.093896 0.096822 0.102198 0.111365 0.119561 0.130888 0.137980 0.149117 0.153568 0.155979 0.158964 0.172586 0.178066 0.179748 0.182075 0.187828 0.194362 0.206202 0.212956 0.214293 0.224916 0.235981 0.245004 0.247516 0.267829 0.271601 0.276481 0.285885 0.299608 0.308225 0.312905 0.328657 0.339455 0.349319 0.350560 0.358822 0.373072 0.380793 0.395650 0.409929 0.413941 0.422234 0.424514 0.440503 0.450075 0.459886 0.466835 0.471945 0.500951 0.504151 0.550269 0.564625 0.575888 0.597467 0.616840 0.624684 0.641605 0.652907 0.673353 0.685704 0.711569 0.718817 0.724825 0.738247 0.749002 0.753234 0.774679 0.805995 0.815495 0.836508 0.848998 0.860748 0.875017 0.911756 0.922981 0.932703 0.940070 0.959017 0.982597 0.997031 1.037215 1.055459 1.060345 1.069829 1.080196 1.090142 1.092694 1.106137 1.130030 1.140306 1.159461 1.173361 1.194709 1.241869 1.266054 1.341667 1.364522 1.384326 1.435662 1.505232 1.655162 1.673717 5.901641 5.902800 5.910538 5.917305 5.928187 5.936213 8.655372 8.730120 22.344740 22.436324 22.469401 22.555374 22.569291 22.581928 22.626555 22.644495 22.645112 31.285251 31.435668 31.492381 41.476625 41.524173 217.529456 217.613913 137.017141 137.017044 29.116626 29.117476 22.048901 22.043932 22.044675 15.959149 15.958698 15.958915 15.957969 15.957465 15.957349 15.957418 15.958362 15.958226 21.398391 21.398275 20.479605 20.480029 20.497491 20.498032 20.497062 20.497278 2.468445 2.411561 2.385813 1.964878 1.773049 2.284819 2.102390 2.090090 1.718412 2.014166 2.159511 1.830107 1.454685 1.519499 1.544158 1.349520 1.719996 1.938288 1.353449 1.227195 1.332468 1.235699 1.170164 1.303040 1.600556 2.044323 1.531140 1.899701 1.440596 1.441582 1.399235 1.543990 1.881072 1.360884 1.192441 1.164828 1.585182 1.385898 2.246169 2.314407 2.288458 2.297150 2.304244 2.416940 2.003869 2.561802 2.519601 2.482871 2.502922 2.419187 1.456019 1.810900 1.690727 1.588514 1.293349 1.803304 1.422842 1.530046 1.477803 1.427376 1.082037 1.554310 1.624781 1.434297 1.506278 1.371400 1.581940 1.450133 1.467373 1.442173 1.290067 1.238261 1.617162 1.319891 1.925092 1.357662 1.562049 1.473470 1.614388 1.818154 1.383679 1.322081 1.621669 1.575768 1.664192 1.958245 1.765426 1.515622 1.795863 2.008860 1.700556 2.065110 2.576506 1.941253 2.106736 2.206407 2.210734 2.668678 2.438723 2.355776 2.353979 2.070520 2.439988 2.550420 2.837611 2.165826 2.353268 2.445903 2.607436 2.439995 2.382274 2.683423 2.184982 2.711415 2.110229 2.488595 2.894099 2.873367 2.747108 2.735304 2.536163 2.813865 2.636139 2.766291 2.762920 2.929256 2.934989 2.855353 2.951773 2.755786 3.019380 3.049422 2.955560 2.957538 2.904789 3.061424 2.975252 3.385959 3.043916 2.835003 2.719496 2.795898 2.685123 2.885190 2.720045 2.753844 2.939244 2.805139 2.993231 3.211041 3.034294 2.896987 2.906250 3.109270 3.511996 3.807359 5.154257 4.973723 16.519749 16.530670 16.524616 16.558576 16.528897 16.562332 34.762609 34.797931 57.397392 57.419329 57.409726 57.412474 57.413490 57.381454 57.369956 57.382166 57.384036 80.084202 80.065782 80.074127 105.844698 105.845392 561.711293 561.800271 1.580062765654D+03 PT2717.100S 2018-02-23T10:45:57.000+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 Cl O O N 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 -0.002240 -0.010717 -0.216706 -0.199813 -0.391785 -0.187858 0.029343 -0.075078 -0.443614 -0.428488 -0.382207 -0.430015 -0.390820 0.338631 -0.354803 -0.609404 0.285799 0.278243 0.229899 0.210048 0.236320 0.227408 0.201078 0.223055 0.206858 0.215620 0.321095 0.266076 0.266247 0.270534 0.317294 0.00000 -14.09901 -14.04855 -10.05819 -9.97675 -9.96865 -9.96565 -9.96309 -9.92274 -9.92097 -9.91873 -9.91682 -9.17132 -9.16791 -6.99725 -6.99331 -6.98347 -6.98309 -6.98022 -6.98009 -1.07863 -0.99385 -0.90310 -0.87603 -0.79467 -0.78030 -0.74783 -0.71589 -0.70058 -0.67769 -0.64468 -0.60253 -0.57850 -0.56674 -0.55597 -0.52848 -0.50031 -0.47478 -0.45725 -0.45213 -0.44333 -0.43522 -0.43074 -0.41346 -0.39234 -0.38738 -0.38575 -0.37248 -0.37141 -0.36991 -0.36282 -0.35944 -0.35520 -0.34727 -0.33564 -0.30661 -0.30037 -0.29786 -0.27283 -0.25860 -0.25747 -0.25684 -0.25574 -0.25058 -0.24044 -0.21831 -0.13465 -0.03672 -0.03425 -0.01767 0.03991 0.06226 0.07930 0.08227 0.08674 0.09026 0.09390 0.09682 0.10220 0.11137 0.11956 0.13089 0.13798 0.14912 0.15357 0.15598 0.15896 0.17259 0.17807 0.17975 0.18208 0.18783 0.19436 0.20620 0.21296 0.21429 0.22492 0.23598 0.24500 0.24752 0.26783 0.27160 0.27648 0.28588 0.29961 0.30822 0.31290 0.32866 0.33946 0.34932 0.35056 0.35882 0.37307 0.38079 0.39565 0.40993 0.41394 0.42223 0.42451 0.44050 0.45007 0.45989 0.46683 0.47195 0.50095 0.50415 0.55027 0.56462 0.57589 0.59747 0.61684 0.62468 0.64160 0.65291 0.67335 0.68570 0.71157 0.71882 0.72483 0.73825 0.74900 0.75323 0.77468 0.80599 0.81549 0.83651 0.84900 0.86075 0.87502 0.91176 0.92298 0.93270 0.94007 0.95902 0.98260 0.99703 1.03722 1.05546 1.06035 1.06983 1.08020 1.09014 1.09269 1.10614 1.13003 1.14031 1.15946 1.17336 1.19471 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.22403 0.97422 1.01166 1.08104 0.93041 1.79624 1.80237 1.78882 0.22824 0.22777 0.22896 0.83597 0.91387 0.73996 0.84517 0.97412 0.71197 0.74383 1.22404 0.97401 1.01228 1.08376 0.92674 1.78276 1.80185 1.80271 0.22924 0.22776 0.22772 0.66517 0.90802 0.91824 0.58171 0.94910 0.98593 1.13252 0.85918 0.97477 0.85648 1.27786 1.04241 1.05925 0.42552 0.24418 0.38676 1.13274 0.85886 0.99217 0.93035 1.16225 1.13787 0.99275 0.32345 0.34127 0.36363 1.15909 0.83118 0.81965 0.71949 0.94643 1.01318 1.17056 0.10967 0.17734 0.45941 1.15945 0.83070 0.84740 0.72962 0.96810 0.92912 1.10922 0.15164 0.04488 0.41169 1.16043 0.82968 0.95467 0.84578 1.09842 0.82504 0.77988 0.17406 0.05681 0.23724 1.17435 0.81411 0.72918 0.59238 0.81314 0.90391 0.87646 0.03312 0.09529 0.01386 1.17455 0.81393 0.72732 0.75958 0.85054 0.92561 0.74822 0.15457 0.15767 0.09356 1.17430 0.81421 0.72375 0.64077 0.89705 0.88668 0.87358 0.13769 0.11988 0.13568 1.17429 0.81423 0.72390 0.61570 0.89851 0.86767 0.89797 0.15270 0.10506 0.13790 1.17428 0.81428 0.72181 0.62659 0.89721 0.87176 0.89062 0.17574 0.11472 0.13645 1.17430 0.81427 0.72292 0.62851 0.88489 0.92080 0.84909 0.14432 0.19098 0.06485 1.17448 0.81443 0.79824 0.10710 0.85657 0.85293 0.78899 0.06762 0.04626 0.15238 1.17429 0.81426 0.73727 0.61796 0.75652 0.98784 0.90408 0.07142 0.18772 0.08488 1.17445 0.81414 0.73636 0.76358 0.70617 0.97356 0.90810 0.08775 0.27492 0.12833 0.50993 0.20258 0.51198 0.21856 0.51200 0.25823 0.51186 0.28063 0.51197 0.24880 0.51239 0.26793 0.51379 0.27937 0.51375 0.26530 0.51300 0.28079 0.51358 0.26776 0.48204 0.17186 0.50366 0.22758 0.50436 0.22089 0.50916 0.21291 0.50796 0.19388 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.058663 -0.044863 -0.258929 -0.235348 -0.406009 -0.181833 0.037989 -0.045801 -0.405558 -0.403582 -0.387941 -0.423474 -0.394923 0.341009 -0.336258 -0.567350 0.287493 0.269458 0.229771 0.207512 0.239235 0.219687 0.206839 0.220951 0.206215 0.218656 0.346101 0.268763 0.274750 0.277936 0.298165 0.00000 -2.25240253e+00 -4.53349160e-02 -8.80171596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7250 -0.1152 -2.2372 6.1477 -110.0086 -119.3290 -112.5550 -1.1402 1.7627 -4.0839 3.9556 -5.3648 1.4092 -1.1402 1.7627 -4.0839 -209.4797 -20.1399 -79.0760 -55.3576 -8.7011 -42.5726 -16.3895 -9.5640 -13.7663 -9.1991 -6485.6611 -861.0069 -1158.7405 -73.6143 -313.8428 -4.9269 -97.3850 -153.8479 -85.0448 -1166.0412 -1211.2450 -322.0814 -54.7419 -46.5885 -8.1047 0 -1585.7380281 7.232E-9 1.395E-5 2.940887,-3.988579,1.0476921,-0.8477121,1.3105388,-3.0362813 C01 [X(C9H15Cl2N3O2)] -2.2524025 -0.0453349 -0.8801716 @ 0.000007516 -0.000007698 0.000012798 -0.000001831 -0.000001942 -0.000004489 0.000000775 0.000025532 0.000008823 -0.000044285 0.000024298 0.000005734 -0.000010703 -0.000018937 -0.000001266 -0.000009001 -0.000001177 -0.000004420 0.000057980 -0.000025479 -0.000040994 -0.000008002 0.000034167 -0.000021267 -0.000005543 -0.000010800 0.000014081 0.000006659 0.000002769 0.000009694 0.000006299 0.000001487 -0.000004929 -0.000008245 0.000004693 0.000003773 0.000003544 -0.000000465 -0.000000835 0.000022263 -0.000041372 0.000008825 -0.000022081 0.000021040 -0.000000698 0.000012836 0.000016120 0.000004015 -0.000003555 -0.000009224 0.000013773 0.000000193 -0.000015962 0.000003585 -0.000006061 0.000005475 0.000008388 -0.000000942 0.000009210 0.000013743 -0.000000784 -0.000011535 0.000000156 0.000000097 -0.000006975 -0.000002989 0.000006647 0.000005794 -0.000001526 -0.000005022 0.000002842 0.000003009 -0.000001625 -0.000000618 0.000002318 -0.000000528 -0.000001148 -0.000005422 0.000002058 0.000009541 0.000002878 -0.000012233 0.000006142 -0.000009234 0.000015355 0.000000272 -0.000004190 0.000000490 -0.000005642 -0.000005403 -0.000002269 -0.000010408 -0.000007930 253.02119999999985 AuxInfo=1/0/N:13,12,11,10,16,15,9,8,14,2,1,5,7,6,3,4/CRV:9.3,13.2,15.1,16.1/rA:31ClClO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s1s8;s8;s9;s10;s11s12;s3s5s6;s6;s2s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000257077 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H15Cl2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.02119999999985 0 1 AuxInfo=1/0/N:13,12,11,10,16,15,9,8,14,2,1,5,7,6,3,4/CRV:9.3,13.2,15.1,16.1/rA:31ClClO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s1s8;s8;s9;s10;s11s12;s3s5s6;s6;s2s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1917.inp" -scrdir="/scratch/" chk=000257077-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 000257077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 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 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| 0.000279 0.000060 0.043229 0.012798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.979456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1367.7487010050 206 468 206 70 70 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 0 253.02119999999985 AuxInfo=1/0/N:13,12,11,10,16,15,9,8,14,2,1,5,7,6,3,4/CRV:9.3,13.2,15.1,16.1/rA:31ClClO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s1s8;s8;s9;s10;s11s12;s3s5s6;s6;s2s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.222204 0.000000 4.036008 4.782619 0.000000 5.829083 4.816441 4.605339 0.000000 3.156926 6.241538 2.353524 3.920859 0.000000 4.553244 4.135624 2.349368 2.260194 2.372088 0.000000 4.779088 5.019498 3.583804 1.276508 2.644727 1.399764 0.000000 2.832695 7.354388 2.914837 5.377694 1.471017 3.762633 4.102431 0.000000 1.904976 8.104141 4.060513 5.980016 2.500144 4.671153 4.770872 1.546415 0.000000 4.229266 8.527813 3.991674 6.145519 2.504214 4.731809 4.906696 1.558762 2.513622 0.000000 2.818464 8.874799 5.167390 5.934493 3.098815 5.169872 4.839158 2.578338 1.534260 2.987473 0.000000 4.740178 9.288371 5.122991 6.115503 3.104725 5.237880 4.985272 2.579093 2.953411 1.547643 2.565837 0.000000 4.229879 9.850393 5.830143 6.621953 3.695188 5.896711 5.522703 3.015535 2.526319 2.554869 1.553889 1.547598 0.000000 3.686675 4.974766 1.260250 3.579774 1.368801 1.461713 2.436557 2.481737 3.570070 3.566249 4.376107 4.382363 5.057717 0.000000 5.608464 2.780983 2.821498 2.755330 3.742593 1.479798 2.533928 5.021956 5.969130 6.008184 6.594025 6.645128 7.354410 2.547519 0.000000 5.454096 1.884063 3.376111 3.476297 4.477372 2.482938 3.387069 5.625258 6.289844 6.862530 7.001695 7.545702 8.013404 3.307962 1.537977 0.000000 2.998260 7.073214 2.415719 5.870110 2.070315 3.945280 4.615794 1.103465 2.178878 2.192795 3.518053 3.525740 3.995423 2.501798 4.971788 5.469711 0.000000 2.414491 8.897417 4.665468 7.059875 3.431081 5.629675 5.836187 2.170858 1.103338 2.785663 2.185314 3.367765 2.823527 4.406644 6.860799 7.137826 2.453302 0.000000 5.007927 8.275413 3.780061 6.061756 2.708307 4.569408 4.872451 2.178135 3.471284 1.105065 3.993793 2.202025 3.521094 3.467187 5.713527 6.741941 2.521587 3.783716 0.000000 4.525530 9.306403 4.613167 7.208984 3.436412 5.688310 5.954859 2.178028 2.770224 1.108594 3.384633 2.182730 2.831945 4.410211 6.904760 7.670295 2.469254 2.583518 1.780503 0.000000 2.961562 9.539792 6.025688 6.683374 4.086714 6.036124 5.665273 3.522772 2.170230 3.979353 1.104165 3.524187 2.200747 5.286132 7.421360 7.663687 4.334337 2.495107 5.029700 4.191308 0.000000 2.983872 8.281194 5.023067 4.988898 2.820661 4.543055 3.989115 2.866448 2.177517 3.425065 1.107794 2.875780 2.198587 4.037384 5.981248 6.402062 3.867201 3.096936 4.258731 4.088348 1.772902 0.000000 4.947415 8.762632 4.986879 5.221609 2.837766 4.634950 4.182780 2.876992 3.402735 2.189208 2.872332 1.109223 2.187307 4.055986 6.051445 7.041187 3.885873 4.079624 2.516021 3.099586 3.883839 2.740434 0.000000 5.789429 10.193281 5.968947 6.956394 4.099471 6.139602 5.878736 3.530486 3.946022 2.183269 3.522637 1.105873 2.189177 5.301238 7.503822 8.501856 4.353452 4.175055 2.542930 2.496366 4.362478 3.886645 1.771145 0.000000 4.559672 10.603216 6.356270 7.648265 4.436557 6.745830 6.506825 3.444076 2.815644 2.847501 2.186286 2.181640 1.109187 5.753262 8.169196 8.779720 4.236999 2.662680 3.857982 2.675268 2.496907 3.104079 3.096032 2.487530 0.000000 5.001647 10.474716 6.711054 6.844660 4.454564 6.467956 5.872674 4.011148 3.482443 3.516703 2.184244 2.195278 1.105822 5.819459 7.946540 8.628810 5.039640 3.833726 4.368444 3.849330 2.543581 2.499029 2.497446 2.551076 1.777625 0.000000 3.480299 6.508483 3.224957 3.376274 1.024548 2.459851 2.149110 2.183007 2.821006 2.916982 2.890569 2.986718 3.471208 2.047622 3.937645 4.708694 3.009856 3.864137 3.188257 3.936722 3.869341 2.293291 2.428053 3.993999 4.396211 4.009599 0.000000 6.479371 2.954865 3.831928 2.369095 4.436731 2.093701 2.629566 5.812591 6.761308 6.661770 7.206487 7.126720 7.887246 3.401591 1.103052 2.181955 5.885807 7.710299 6.308495 7.629288 8.046959 6.483027 6.396969 7.929566 8.778899 8.365678 4.427728 0.000000 5.976661 2.968441 2.497594 3.714133 3.961752 2.098308 3.342928 5.067918 6.197207 5.948305 6.987147 6.778331 7.630417 2.652419 1.100604 2.175032 4.832533 6.980732 5.505494 6.764738 7.870958 6.510107 6.281320 7.560726 8.359801 8.314689 4.368013 1.810451 0.000000 5.415088 2.428381 4.112851 3.125791 4.727161 2.790920 3.262126 5.933867 6.388724 7.210779 6.915537 7.710469 8.023189 3.777334 2.206743 1.099330 5.935960 7.302854 7.209438 8.059336 7.482642 6.204499 7.143730 8.708244 8.846151 8.534725 4.757579 2.537338 3.106780 0.000000 4.839275 2.430039 2.914424 4.245730 4.300475 2.801926 3.872555 5.223755 5.814915 6.568162 6.713890 7.403014 7.791778 3.130488 2.197814 1.098770 4.908169 6.553418 6.522288 7.257644 7.324213 6.260479 7.052275 8.384026 8.451467 8.506174 4.719632 3.105681 2.505092 1.818724 0.000000 C9H15Cl2N3O2 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 0 253.02119999999985 AuxInfo=1/0/N:13,12,11,10,16,15,9,8,14,2,1,5,7,6,3,4/CRV:9.3,13.2,15.1,16.1/rA:31ClClO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s1s8;s8;s9;s10;s11s12;s3s5s6;s6;s2s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7329369 0.1894334 0.1770738 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= 9045 NPrTT= 44335 LenC2= 7903 LenP2D= 25151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.77D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1585.35606771603 -1585.36864681724 -0.012579101211 -1585.38331622880 -0.014669411559 -1582.84666763344 2.536648595365 -1585.59777040666 -2.751102773224 -1585.56371740654 0.034053000121 -1585.64958078224 -0.085863375706 -1585.73274319609 -0.083162413849 -1585.73652243126 -0.003779235170 -1585.73768882578 -0.001166394520 -1585.73774977980 -0.000060954014 -1585.73775965195 -0.000009872155 -1585.73792259742 -0.000162945473 -1585.73792215863 0.000000438792 -1585.73792219549 -0.000000036855 -1585.73792325296 -0.000001057469 -1585.73792348386 -0.000000230901 -1585.73792349844 -0.000000014580 -1585.73792349955 -0.000000001110 -1585.73792349972 -0.000000000172 -1585.73792349976 -0.000000000036 -1585.73792349976 -0.000000000008 -1585.73792350 22 1.580063474404e+03 -6.475252350911e+03 1.941702252003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747216. 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= 21321 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= 9.92D-15 1.04D-09 XBig12= 2.01D+02 6.12D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.92D-15 1.04D-09 XBig12= 1.18D+02 2.52D+00. 93 vectors produced by pass 2 Test12= 9.92D-15 1.04D-09 XBig12= 4.58D-01 6.78D-02. 93 vectors produced by pass 3 Test12= 9.92D-15 1.04D-09 XBig12= 2.95D-04 2.10D-03. 66 vectors produced by pass 4 Test12= 9.92D-15 1.04D-09 XBig12= 5.61D-08 2.64D-05. 5 vectors produced by pass 5 Test12= 9.92D-15 1.04D-09 XBig12= 4.69D-12 2.62D-07. 3 vectors produced by pass 6 Test12= 9.92D-15 1.04D-09 XBig12= 1.50D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.347 -10.889 124.582 0.504 9.725 124.524 274.955 -18.003 227.411 2.520 61.222 263.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1899.200S 2018-02-23T10:54:06.000+01:00 -100.69270 -100.68912 -18.81549 -18.76602 -14.14476 -14.09900 -14.04856 -10.05819 -9.97674 -9.96864 -9.96565 -9.96308 -9.92272 -9.92096 -9.91872 -9.91680 -9.17132 -9.16790 -6.99724 -6.99330 -6.98346 -6.98309 -6.98021 -6.98008 -1.07863 -0.99385 -0.90310 -0.87603 -0.79466 -0.78030 -0.74782 -0.71589 -0.70058 -0.67769 -0.64467 -0.60253 -0.57850 -0.56674 -0.55597 -0.52848 -0.50031 -0.47478 -0.45724 -0.45209 -0.44333 -0.43522 -0.43074 -0.41345 -0.39234 -0.38738 -0.38575 -0.37248 -0.37141 -0.36991 -0.36283 -0.35945 -0.35520 -0.34727 -0.33564 -0.30660 -0.30037 -0.29786 -0.27283 -0.25860 -0.25746 -0.25684 -0.25574 -0.25058 -0.24044 -0.21831 -0.13465 -0.03671 -0.03424 -0.01768 0.03991 0.06226 0.07931 0.08226 0.08675 0.09027 0.09390 0.09683 0.10220 0.11136 0.11958 0.13089 0.13800 0.14912 0.15357 0.15597 0.15897 0.17260 0.17807 0.17975 0.18208 0.18783 0.19437 0.20620 0.21296 0.21430 0.22495 0.23598 0.24503 0.24751 0.26783 0.27159 0.27649 0.28589 0.29963 0.30824 0.31290 0.32867 0.33950 0.34934 0.35061 0.35884 0.37307 0.38085 0.39566 0.40990 0.41398 0.42225 0.42452 0.44052 0.45008 0.45990 0.46683 0.47197 0.50097 0.50415 0.55028 0.56464 0.57589 0.59748 0.61684 0.62469 0.64162 0.65291 0.67330 0.68574 0.71160 0.71885 0.72483 0.73826 0.74902 0.75325 0.77473 0.80600 0.81547 0.83654 0.84906 0.86075 0.87508 0.91176 0.92297 0.93274 0.94007 0.95905 0.98260 0.99702 1.03721 1.05547 1.06033 1.06982 1.08020 1.09015 1.09270 1.10615 1.13004 1.14030 1.15949 1.17336 1.19470 1.24186 1.26605 1.34172 1.36452 1.38431 1.43573 1.50523 1.65517 1.67373 5.90165 5.90282 5.91050 5.91732 5.92819 5.93625 8.65538 8.73014 22.34474 22.43634 22.46940 22.55539 22.56930 22.58193 22.62657 22.64451 22.64513 31.28525 31.43568 31.49238 41.47662 41.52418 217.52946 217.61392 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.058619 -0.044840 -0.258925 -0.235369 -0.406216 -0.181883 0.038025 -0.045315 -0.405652 -0.403734 -0.387945 -0.423379 -0.394953 0.341081 -0.336340 -0.567313 0.287492 0.269409 0.229781 0.207479 0.239253 0.219679 0.206795 0.220931 0.206192 0.218650 0.346116 0.268770 0.274762 0.277929 0.298139 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N N C C C C C C C C C -0.058619 -0.044840 -0.258925 -0.235369 -0.060100 -0.181883 0.038025 0.242177 -0.136243 0.033525 0.070987 0.004347 0.029889 0.341081 0.207192 0.008755 0.00000 2.30527150e+00 -6.82324060e-01 2.61940201e-01 1.83347209e+02 -1.08890841e+01 1.24581502e+02 5.03934461e-01 9.72479349e+00 1.24523774e+02 -34.0078 -3.9979 -0.0015 -0.0003 0.0012 8.1520 12.1603 31.2202 38.9792 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 -23.9809 30.7899 38.7556 53.2776 62.8502 74.7182 122.5005 135.5941 155.8938 204.7099 209.8060 241.2243 252.8304 287.2144 306.1664 324.1279 333.0721 380.0493 413.1782 455.5557 470.7462 496.6706 521.0479 616.9984 672.7949 692.2202 706.4763 710.2184 730.1005 784.8052 802.8761 816.6280 842.5239 856.7126 886.7936 906.3948 928.6363 977.4153 996.2976 1032.1571 1045.3793 1053.5601 1071.5635 1097.2666 1111.4062 1127.5090 1146.6927 1205.8120 1213.0481 1217.0573 1240.0607 1246.4753 1259.0743 1266.8972 1290.0843 1312.9236 1322.4089 1328.5653 1333.0878 1341.7933 1353.5690 1357.1916 1365.6186 1374.9475 1438.8480 1455.2232 1455.3629 1468.4219 1477.0721 1480.8257 1503.7729 1667.1634 2976.1219 2978.8524 2986.6168 2996.0640 3042.3841 3046.4122 3048.3009 3053.5069 3059.3908 3061.4419 3071.1802 3074.7330 3120.9231 3161.4853 3498.3848 8.0178 5.6478 11.4877 10.6225 2.9366 4.0287 5.6830 4.8257 6.1537 3.5171 5.5122 8.0092 5.7768 2.9510 3.0934 5.1695 3.2596 2.5045 5.7052 9.9539 2.4525 5.2284 3.0087 2.8361 1.4079 5.3111 3.2682 5.4748 2.2354 1.8057 1.7144 3.1506 3.9454 2.4909 2.1949 1.8667 2.1884 2.2848 2.5770 1.7145 1.9850 2.4593 1.7162 1.6846 2.2067 1.7496 2.0689 1.4368 1.7935 1.4338 1.3306 2.2311 1.3974 1.1865 1.3803 1.3340 1.1942 1.3605 1.4617 1.4379 1.4233 1.3117 1.9019 2.9502 1.1090 1.0928 1.0866 1.0864 1.0948 1.2775 1.4791 10.1940 1.0681 1.0614 1.0629 1.0640 1.0949 1.0590 1.0987 1.0895 1.0998 1.0884 1.0559 1.0969 1.1048 1.1128 1.0768 0.0027 0.0032 0.0102 0.0178 0.0068 0.0133 0.0502 0.0523 0.0881 0.0868 0.1430 0.2746 0.2176 0.1434 0.1708 0.3200 0.2131 0.2131 0.5738 1.2171 0.3202 0.7599 0.4813 0.6361 0.3755 1.4994 0.9611 1.6271 0.7021 0.6553 0.6511 1.2379 1.6501 1.0772 1.0170 0.9036 1.1119 1.2860 1.5071 1.0762 1.2781 1.6083 1.1611 1.1950 1.6060 1.3104 1.6028 1.2308 1.5549 1.2513 1.2055 2.0423 1.3052 1.1221 1.3535 1.3548 1.2305 1.4149 1.5305 1.5253 1.5364 1.4235 2.0898 3.2861 1.3527 1.3635 1.3560 1.3802 1.4073 1.6506 1.9706 16.6936 5.5738 5.5494 5.5858 5.6271 5.9712 5.7908 6.0152 5.9851 6.0653 6.0103 5.8679 6.1096 6.3399 6.5533 7.7647 0.2276 0.3012 0.4025 1.6527 0.5787 1.2662 4.9960 5.0741 4.5330 1.2830 1.2575 10.4543 5.9178 1.1964 16.4160 13.3207 12.1884 9.0073 3.6284 1.1704 2.2357 6.3453 2.7304 2.0225 74.8259 43.6685 33.0695 39.0916 9.2435 82.0224 26.9019 22.2076 3.5365 2.7989 9.4778 63.3542 83.8416 20.6389 10.9065 5.4326 34.2583 10.5369 1.9604 1.6843 6.7007 4.1090 26.9776 7.9783 4.1744 6.5704 10.6035 33.6189 8.1531 4.5120 5.1632 4.5785 6.2182 29.1616 33.8158 0.9993 1.9217 9.8940 126.2310 60.1032 18.6364 9.5107 9.2624 5.5307 20.9882 169.3193 352.0329 253.6429 19.1641 35.4687 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