Gaussian 09 GINC-KIMIK2132 CBGUSER 000074519 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 221.5981999999999 0 1 AuxInfo=1/0/N:9,7,8,5,6,16,14,13,4,15,11,12,10,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:32ClO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s4;s10;s3s11;s11;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18442.inp" -scrdir="/scratch/" chk=000074519.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074519 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 16 15 10 12 31 32 5 6 10 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 12 13 14 15 28 16 29 16 30 1.7212 1.2289 1.4128 1.0115 1.0106 1.5303 1.5303 1.4998 1.0981 1.5264 1.0979 1.0959 1.5264 1.097 1.098 1.5258 1.0957 1.0971 1.5257 1.097 1.0958 1.0958 1.0969 1.4902 1.3782 1.3794 1.3948 1.3948 1.0868 1.395 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 12 12 31 5 5 5 6 6 10 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 2 2 4 10 10 12 3 3 11 11 11 15 12 12 16 1 1 13 14 14 15 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 31 32 32 6 10 17 10 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 4 11 11 12 13 13 11 14 14 15 28 28 16 29 29 13 16 16 15 30 30 119.7543 120.7085 119.537 111.464 109.9235 109.0613 109.9319 108.0217 108.3616 111.6902 110.0253 110.4286 109.4006 108.7989 106.3436 111.6944 110.0697 110.5738 109.5263 108.4319 106.3889 111.6496 109.6575 109.3954 109.6617 109.4219 106.938 111.6546 109.3808 109.6692 109.435 109.6649 106.9186 111.5758 109.6661 109.4202 109.6677 109.4322 106.9666 120.8837 120.0183 119.098 120.1355 117.5077 122.3568 122.0508 119.1158 118.8334 118.8123 120.8853 120.3012 119.9985 120.7669 119.2346 120.062 119.9417 119.9964 120.0026 119.189 120.8084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 31 31 32 32 6 6 6 10 10 10 17 17 17 5 5 5 10 10 10 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 2 2 4 4 10 10 13 13 10 10 12 12 3 3 11 11 11 11 28 28 12 12 29 29 1 1 13 13 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 14 11 14 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 2 11 2 11 2 11 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 13 12 13 3 14 3 14 15 28 15 28 16 29 16 29 1 16 1 16 15 30 15 30 14 30 14 30 -179.8579 0.2122 -0.0083 -179.9382 54.0276 -67.6712 175.2408 176.1778 54.479 -62.6089 -65.1535 173.1477 56.0597 -54.0177 -175.9099 66.8322 -176.163 61.9447 -55.3132 65.78 -56.1122 -173.3701 -91.5027 88.4773 31.5525 -148.4675 149.399 -30.621 -54.3692 -176.118 66.8979 67.6895 -54.0594 -171.0434 -176.5234 61.7278 -55.2563 54.3525 -66.9244 176.1167 176.5572 55.2803 -61.6786 -67.7368 170.9862 54.0273 54.5369 176.2501 -66.7118 176.2833 -62.0035 55.0345 -66.7148 54.9984 172.0365 -54.5274 -176.2397 66.7143 66.7181 -54.9942 -172.0402 -176.294 61.9937 -55.0523 -90.0502 89.9788 89.9696 -90.0014 0.1 -179.9699 -179.9305 -0.0004 179.9634 -0.4304 -0.0069 179.5993 179.9368 -0.0547 0.0046 -179.9869 -179.9227 0.01 0.4686 -179.5986 -0.0015 179.9854 179.9901 -0.023 179.9269 -0.0597 -0.0059 -179.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7958 LenP2D= 26214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.73D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00575 0.00595 0.00667 0.00952 0.01463 0.01572 0.01943 0.01981 0.02030 0.02148 0.02154 0.02159 0.02161 0.02203 0.02270 0.02280 0.03492 0.03759 0.03799 0.04035 0.04153 0.04280 0.04827 0.04906 0.04978 0.05187 0.05561 0.05774 0.06141 0.06551 0.07970 0.08106 0.08158 0.08187 0.08209 0.08309 0.08524 0.12044 0.12109 0.13458 0.15299 0.15709 0.15990 0.16007 0.16017 0.16182 0.17366 0.20853 0.21243 0.22720 0.24132 0.24635 0.24752 0.25110 0.25366 0.27148 0.27958 0.28310 0.28907 0.29573 0.29687 0.30166 0.32135 0.32927 0.33878 0.33961 0.33991 0.34025 0.34030 0.34077 0.34097 0.34154 0.34158 0.34190 0.34907 0.35151 0.35181 0.35734 0.39567 0.42553 0.43425 0.45036 0.45725 0.45770 0.46729 0.47445 0.50493 0.57689 0.88988 RFO step: Lambda=-6.97726818D-08. 1 2 3 0.00160176 0.00000151 0.00000000 0.00000083 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D87 D88 D89 D90 D91 D92 3.45237 2.40044 2.63303 1.92115 1.91848 2.94673 2.94759 2.90905 2.09322 2.92057 2.09077 2.09255 2.92223 2.10096 2.09285 2.92289 2.09226 2.09767 2.92307 2.09824 2.09264 2.09197 2.09623 2.83741 2.71862 2.69418 2.70177 2.63809 2.06731 2.65166 2.07247 2.67056 2.06756 2.08696 2.12681 2.05537 1.91299 1.90008 1.87904 1.93355 1.91397 1.92333 1.94317 1.88927 1.91194 1.92569 1.92375 1.86819 1.94988 1.94289 1.87889 1.91775 1.92321 1.84815 1.94548 1.91121 1.91241 1.92287 1.90796 1.86203 1.94247 1.91278 1.91359 1.90483 1.92480 1.86367 1.93822 1.92583 1.90492 1.92229 1.90440 1.86659 2.07085 2.09405 2.11438 2.19218 2.01494 2.07604 2.14948 2.06353 2.06949 2.10699 2.05441 2.12168 2.12189 2.08044 2.08071 2.09230 2.07790 2.11293 2.07677 2.10270 2.10363 3.10293 0.00176 0.14465 -2.95651 0.97925 -1.14025 3.11156 3.09666 0.97715 -1.05422 -1.10165 3.06203 1.03065 -0.97736 -3.12857 1.13639 -3.07448 1.05750 -0.96072 1.08191 -1.06930 -3.08752 -0.92767 2.11890 1.17713 -2.05949 -2.98475 0.06182 -0.98647 -3.11870 1.12778 1.11168 -1.02055 -3.05726 -3.11193 1.03902 -0.99768 0.97710 -1.13152 3.11140 -3.14069 1.03388 -1.00639 -1.11072 3.06385 1.02358 0.96670 3.10338 -1.13350 3.09220 -1.05431 0.99199 -1.15014 0.98654 3.03284 -0.95924 -3.09797 1.14128 1.15404 -0.98469 -3.02863 -3.08705 1.05741 -0.98653 -2.64894 0.49994 0.58892 -2.54538 0.11936 -3.06280 -3.02976 0.07127 3.07155 -0.05485 -0.06327 3.09351 3.07117 -0.05209 -0.03189 3.12804 -3.11616 0.01372 0.00965 3.13952 -0.01743 3.13823 3.10583 -0.02170 -3.12612 0.00140 0.02710 -3.12857 -0.00003 0.00006 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00005 0.00007 -0.00006 -0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00002 -0.00001 -0.00002 -0.00001 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 0.00000 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 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00007 0.00008 0.00001 -0.00001 -0.00006 0.00004 -0.00009 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00004 0.00001 -0.00004 -0.00001 -0.00014 -0.00004 -0.00003 0.00002 0.00013 -0.00003 -0.00018 -0.00002 0.00009 -0.00005 0.00009 0.00007 0.00000 -0.00008 -0.00004 0.00013 -0.00006 -0.00003 0.00004 -0.00005 -0.00003 0.00014 -0.00005 -0.00001 -0.00006 0.00000 -0.00003 -0.00010 0.00005 -0.00003 0.00007 0.00003 -0.00002 0.00004 -0.00011 0.00001 0.00006 -0.00001 0.00001 0.00005 -0.00014 0.00011 0.00010 -0.00009 -0.00001 0.00004 -0.00004 0.00000 0.00002 0.00006 -0.00008 0.00003 0.00002 -0.00006 -0.00008 0.00007 0.00002 -0.00005 -0.00003 0.00008 0.00002 -0.00015 0.00140 0.00123 -0.00019 -0.00022 -0.00026 -0.00031 -0.00035 -0.00039 -0.00015 -0.00019 -0.00023 -0.00001 -0.00010 -0.00002 -0.00007 -0.00017 -0.00008 -0.00005 -0.00014 -0.00005 -0.00014 0.00007 -0.00013 0.00007 -0.00023 -0.00002 0.00015 0.00017 0.00024 0.00024 0.00026 0.00033 0.00015 0.00017 0.00024 -0.00002 -0.00008 -0.00007 0.00002 -0.00005 -0.00003 -0.00003 -0.00009 -0.00008 -0.00006 -0.00004 -0.00009 -0.00007 -0.00005 -0.00010 -0.00015 -0.00012 -0.00017 0.00011 0.00018 0.00014 0.00016 0.00024 0.00019 0.00019 0.00027 0.00022 -0.00045 -0.00042 -0.00067 -0.00064 -0.00036 -0.00019 -0.00039 -0.00022 0.00008 0.00004 0.00010 0.00007 0.00037 0.00038 0.00021 0.00021 0.00008 0.00003 0.00012 0.00007 -0.00007 0.00001 -0.00008 0.00000 -0.00010 -0.00018 -0.00005 -0.00013 -0.00006 0.00015 -0.00002 0.00001 0.00003 0.00000 0.00011 0.00003 -0.00006 0.00005 -0.00007 0.00000 0.00003 0.00006 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00008 0.00003 0.00012 0.00006 -0.00006 -0.00001 -0.00007 0.00000 0.00003 0.00001 -0.00006 -0.00014 -0.00015 0.00002 0.00011 0.00006 -0.00022 0.00004 0.00000 -0.00001 -0.00004 -0.00014 -0.00003 0.00005 0.00018 0.00001 -0.00006 -0.00006 -0.00001 0.00002 0.00011 -0.00010 0.00007 -0.00002 0.00000 -0.00001 0.00006 0.00005 0.00002 -0.00005 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0.00020 0.00023 0.00116 0.00124 0.00112 0.00119 0.00094 0.00101 -0.00007 -0.00003 -0.00007 -0.00005 -0.00002 -0.00005 0.00008 0.00012 0.00008 -0.00018 -0.00026 -0.00027 -0.00022 -0.00031 -0.00032 -0.00013 -0.00021 -0.00023 0.00016 0.00019 0.00016 0.00017 0.00020 0.00018 0.00017 0.00020 0.00017 0.00003 0.00008 0.00003 0.00013 0.00018 0.00013 0.00017 0.00022 0.00017 -0.00191 -0.00190 -0.00199 -0.00198 -0.00023 -0.00022 -0.00025 -0.00024 0.00000 -0.00007 0.00001 -0.00006 0.00031 0.00036 0.00030 0.00035 0.00006 0.00017 0.00012 0.00024 -0.00013 0.00000 -0.00018 -0.00005 0.00000 -0.00012 -0.00011 -0.00024 3.45240 2.40052 2.63310 1.92118 1.91850 2.94668 2.94774 2.90899 2.09316 2.92064 2.09072 2.09254 2.92224 2.10100 2.09282 2.92289 2.09227 2.09766 2.92303 2.09823 2.09265 2.09197 2.09622 2.83750 2.71863 2.69426 2.70181 2.63805 2.06730 2.65163 2.07247 2.67055 2.06756 2.08677 2.12663 2.05518 1.91303 1.90032 1.87907 1.93314 1.91399 1.92342 1.94310 1.88933 1.91187 1.92567 1.92372 1.86833 1.95001 1.94277 1.87880 1.91777 1.92318 1.84823 1.94553 1.91123 1.91238 1.92280 1.90794 1.86207 1.94242 1.91286 1.91350 1.90488 1.92480 1.86368 1.93823 1.92575 1.90493 1.92235 1.90439 1.86660 2.07071 2.09386 2.11470 2.19254 2.01464 2.07599 2.14965 2.06339 2.06946 2.10705 2.05430 2.12173 2.12197 2.08040 2.08067 2.09227 2.07794 2.11291 2.07673 2.10267 2.10369 3.10201 0.00084 0.14737 -2.95381 0.97909 -1.14038 3.11128 3.09619 0.97671 -1.05482 -1.10187 3.06184 1.03031 -0.97718 -3.12843 1.13656 -3.07437 1.05757 -0.96063 1.08216 -1.06909 -3.08729 -0.92651 2.12013 1.17825 -2.05829 -2.98382 0.06282 -0.98654 -3.11873 1.12771 1.11163 -1.02057 -3.05731 -3.11185 1.03914 -0.99760 0.97692 -1.13178 3.11113 -3.14091 1.03357 -1.00671 -1.11085 3.06363 1.02335 0.96686 3.10357 -1.13334 3.09237 -1.05411 0.99217 -1.14997 0.98674 3.03301 -0.95921 -3.09789 1.14131 1.15416 -0.98451 -3.02850 -3.08688 1.05763 -0.98636 -2.65086 0.49804 0.58693 -2.54736 0.11912 -3.06302 -3.03001 0.07103 3.07155 -0.05492 -0.06326 3.09345 3.07148 -0.05173 -0.03159 3.12839 -3.11610 0.01389 0.00977 3.13977 -0.01755 3.13823 3.10565 -0.02175 -3.12612 0.00128 0.02698 -3.12881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.006220 0.001602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.565685e-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 R32 R33 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 16 15 10 12 31 32 5 6 10 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 12 13 14 15 28 16 29 16 30 1.8269 1.2703 1.3933 1.0166 1.0152 1.5593 1.5598 1.5394 1.1077 1.5455 1.1064 1.1073 1.5464 1.1118 1.1075 1.5467 1.1072 1.11 1.5468 1.1103 1.1074 1.107 1.1093 1.5015 1.4386 1.4257 1.4297 1.396 1.094 1.4032 1.0967 1.4132 1.0941 -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|-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 A59 A60 12 12 31 5 5 5 6 6 10 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 2 2 4 10 10 12 3 3 11 11 11 15 12 12 16 1 1 13 14 14 15 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 31 32 32 6 10 17 10 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 4 11 11 12 13 13 11 14 14 15 28 28 16 29 29 13 16 16 15 30 30 119.5742 121.8574 117.7639 109.6062 108.8664 107.6612 110.784 109.6626 110.1987 111.3352 108.2474 109.5461 110.3339 110.2225 107.0395 111.7197 111.3194 107.6527 109.8788 110.1918 105.8913 111.4679 109.504 109.5728 110.1722 109.3179 106.6867 111.2952 109.5943 109.6404 109.1388 110.2831 106.7802 111.0521 110.3417 109.1441 110.1391 109.114 106.9476 118.6507 119.98 121.1449 125.6025 115.4478 118.9484 123.156 118.2317 118.573 120.7215 117.7092 121.5635 121.5753 119.2004 119.2161 119.8797 119.0552 121.0618 118.9901 120.4756 120.5294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 31 31 32 32 6 6 6 10 10 10 17 17 17 5 5 5 10 10 10 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 2 2 4 4 10 10 13 13 10 10 12 12 3 3 11 11 11 11 28 28 12 12 29 29 1 1 13 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 14 11 14 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 2 11 2 11 2 11 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 13 12 13 3 14 3 14 15 28 15 28 16 29 16 29 1 16 1 16 15 30 15 30 14 30 14 177.7846 0.1011 8.2878 -169.3957 56.1071 -65.3318 178.279 177.4256 55.9867 -60.4024 -63.12 175.4411 59.052 -55.9986 -179.2538 65.1104 -176.1545 60.5904 -55.0454 61.989 -61.2661 -176.902 -53.1517 121.4038 67.4445 -118.0 -171.0137 3.5418 -56.5205 -178.6884 64.6171 63.6945 -58.4734 -175.1679 -178.3006 59.5315 -57.163 55.9837 -64.8312 178.2701 -179.9481 59.237 -57.6617 -63.6396 175.5456 58.6469 55.3881 177.8108 -64.9449 177.1698 -60.4074 56.8368 -65.8981 56.5247 173.7689 -54.9605 -177.5006 65.3903 66.1214 -56.4188 -173.5278 -176.8748 60.5851 -56.524 -151.7734 28.6443 33.7427 -145.8396 6.8386 -175.4854 -173.5924 4.0836 175.9868 -3.1429 -3.6251 177.2452 175.9648 -2.9845 -1.827 179.2237 -178.5428 0.7858 0.5529 179.8815 -0.9985 179.8074 177.9507 -1.2435 -179.1134 0.0803 1.5525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.5981999999999 AuxInfo=1/0/N:9,7,8,5,6,16,14,13,4,15,11,12,10,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:32ClO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s4;s10;s3s11;s11;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.781425 0.000000 5.923688 3.415170 0.000000 5.928679 2.377342 3.571163 0.000000 5.746074 3.208633 4.934925 1.530319 0.000000 7.398907 2.762324 4.125763 1.530254 2.529297 0.000000 6.964547 4.543503 5.977466 2.529482 1.526372 2.951714 0.000000 8.377554 4.240841 5.330780 2.529535 2.951706 1.526424 2.523508 0.000000 8.247214 4.752169 6.322239 2.954993 2.525141 2.525198 1.525807 1.525734 0.000000 5.153837 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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|32 H 1S|2S 0.74380 1.22406 0.97425 1.00988 1.08568 0.92373 1.79884 1.78784 1.80253 0.22735 0.22805 0.22751 0.87705 0.73914 0.91899 0.86067 0.63227 0.96132 1.13249 0.85915 0.97787 0.84935 1.35840 0.95035 1.07809 0.41435 0.32009 0.20081 1.15901 0.83142 0.80786 0.76416 1.00726 0.97246 1.17782 0.27016 0.22947 0.48448 1.17424 0.81402 0.72895 0.54652 0.87980 0.87784 0.91122 0.01654 0.03778 0.12514 1.17424 0.81417 0.72375 0.63102 0.90319 0.85734 0.92112 0.13361 0.10212 0.19372 1.17424 0.81418 0.72276 0.61685 0.86239 0.89615 0.92438 0.07311 0.16756 0.18863 1.17425 0.81422 0.72418 0.61041 0.86492 0.91084 0.90356 0.06366 0.16606 0.18088 1.17425 0.81423 0.72341 0.60798 0.89234 0.88105 0.90669 0.13271 0.09877 0.18716 1.17425 0.81427 0.72473 0.60415 0.89244 0.86621 0.92099 0.13429 0.06279 0.20115 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-13.1065 -11.4032 10.3113 -7.8519 -4692.3918 -1320.0805 -457.3853 -261.4787 105.8631 -237.5138 -34.7521 9.8259 0.7017 -1044.5749 -859.4827 -310.8614 -14.2943 33.5879 -72.3387 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 0 221.5981999999999 AuxInfo=1/0/N:9,7,8,5,6,16,14,13,4,15,11,12,10,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:32ClO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s4;s10;s3s11;s11;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370616 0.000000 6.052812 4.249730 0.000000 6.582056 2.420427 3.095808 0.000000 7.119996 2.912700 4.533784 1.559344 0.000000 7.758660 3.069631 3.555201 1.559799 2.548889 0.000000 8.559753 4.364604 5.264649 2.563925 1.545497 2.977997 0.000000 9.102317 4.473138 4.457490 2.570892 2.985304 1.546379 2.550270 0.000000 9.487577 4.762472 5.541247 3.008563 2.555515 2.553691 1.546729 1.546820 0.000000 5.257265 1.270261 3.078556 1.539402 2.520663 2.550846 3.904553 3.928661 4.405709 0.000000 4.135363 2.402950 2.490715 2.648614 3.709231 3.710991 5.027708 5.034507 5.656769 1.501491 0.000000 4.663761 3.700007 1.393339 3.220322 4.497047 4.084342 5.546290 5.224037 6.082244 2.615180 1.438631 0.000000 2.797786 2.817423 3.763758 3.830134 4.559642 4.960975 6.005125 6.319881 6.778779 2.475226 1.425701 2.467346 0.000000 4.106112 4.849599 2.422838 4.595857 5.756216 5.512073 6.809348 6.611005 7.449181 3.886175 2.466014 1.429717 2.813928 0.000000 1.826917 4.205529 4.226740 5.018605 5.788111 6.158633 7.165738 7.473346 7.998824 3.778311 2.452556 2.836880 1.396015 2.426570 0.000000 2.800438 5.065165 3.719729 5.345065 6.310021 6.406301 7.526812 7.613770 8.304855 4.348906 2.853600 2.472650 2.445774 1.403199 1.413197 0.000000 6.625388 3.319341 2.496267 1.107685 2.169465 2.196055 2.802269 2.831648 3.384283 2.185002 2.710522 2.819373 3.987969 4.108076 4.958891 5.019966 0.000000 7.254161 2.575552 5.231567 2.176248 1.106386 2.806281 2.191121 3.385894 2.838102 2.700134 4.075498 5.087840 4.744819 6.359681 6.073621 6.784428 3.074896 0.000000 6.559568 3.195584 4.736825 2.193882 1.107327 3.511614 2.190402 3.992550 3.516149 2.757279 3.624649 4.455681 4.239238 5.537687 5.356237 5.927029 2.490850 1.779962 0.000000 7.721865 3.445718 3.017926 2.220357 3.529776 1.111778 3.999366 2.190096 3.516384 2.825156 3.654685 3.746631 4.973358 5.126585 6.046959 6.130053 2.565590 3.821543 4.380162 0.000000 7.889502 2.747194 4.389549 2.169607 2.796001 1.107488 3.374336 2.190906 2.833604 2.721681 4.071842 4.715554 5.133930 6.131670 6.430091 6.872046 3.089603 2.597647 3.802182 1.771119 0.000000 9.072719 4.980259 6.297991 3.520303 2.181056 3.980571 1.107176 3.511687 2.190730 4.696808 5.836200 6.468213 6.657292 7.679793 7.821074 8.285005 3.807071 2.514239 2.519832 5.042947 4.195765 0.000000 8.639484 4.963836 4.992085 2.841633 2.184076 3.397675 1.110039 2.836378 2.181858 4.251136 5.114293 5.379680 6.156913 6.544681 7.174434 7.352073 2.626531 3.103381 2.507105 4.248634 4.064329 1.778711 0.000000 9.206778 5.067935 4.091800 2.852116 3.408205 2.185354 2.835766 1.110343 2.179840 4.278733 5.126164 5.035541 6.483214 6.333076 7.500794 7.450221 2.663461 4.077244 4.239540 2.518678 3.104390 3.845422 2.670616 0.000000 9.930392 5.137980 5.122966 3.526733 3.985858 2.183740 3.512637 1.107379 2.192380 4.727611 5.843109 5.990113 7.134189 7.375638 8.295028 8.416955 3.842964 4.204998 5.036622 2.507744 2.516736 4.356099 3.848697 1.780198 0.000000 10.490255 5.866641 6.298493 4.009955 3.516468 3.513714 2.192783 2.190272 1.107024 5.463136 6.648583 6.956043 7.800484 8.289197 8.978796 9.207399 4.203955 3.851457 4.358657 4.356612 3.847642 2.538435 2.501911 2.495553 2.538381 0.000000 9.685507 4.642435 6.179495 3.423754 2.832215 2.832981 2.179037 2.178726 1.109276 4.585829 5.983238 6.602213 6.993781 8.000445 8.298654 8.756079 4.071712 2.665341 3.839135 3.833928 2.662708 2.498282 3.092901 3.091155 2.497715 1.780985 0.000000 2.951702 2.458146 4.642940 4.036692 4.487387 5.140666 6.013419 6.518988 6.802667 2.609223 2.163294 3.446607 1.093971 3.907705 2.178173 3.445179 4.435935 4.435367 4.151327 5.308630 5.101998 6.537209 6.333792 6.842051 7.314505 7.861074 6.859928 0.000000 4.962012 5.822605 2.638349 5.293809 6.510382 6.082781 7.408034 7.042395 7.980154 4.788944 3.459623 2.185582 3.910456 1.096702 3.419277 2.161944 4.654214 7.201082 6.330016 5.587123 6.806273 8.320077 7.019176 6.618052 7.757092 8.734420 8.622563 5.004191 0.000000 2.930273 6.131930 4.594535 6.413064 7.351998 7.472037 8.538537 8.648270 9.349434 5.441815 3.947582 3.463561 3.435722 2.173314 2.182900 1.094104 6.027202 7.846194 6.912014 7.157832 7.957511 9.278461 8.304214 8.427229 9.447902 10.226595 9.829285 4.350358 2.493528 0.000000 6.578258 5.259266 1.016631 4.026560 5.429577 4.365773 6.013691 5.081719 6.237955 4.094260 3.399006 2.091213 4.555101 2.598676 4.781912 3.996941 3.305445 6.185497 5.609535 3.726503 5.254359 7.056852 5.610743 4.548890 5.667947 6.888941 6.954381 5.509701 2.370464 4.693423 0.000000 6.668825 3.914279 1.015215 2.525646 4.037077 2.642334 4.660886 3.530261 4.722516 2.805344 2.741415 2.113117 4.138959 3.354705 4.859354 4.564329 2.091202 4.679727 4.463912 2.034340 3.517697 5.737506 4.496031 3.247713 4.133619 5.486173 5.327290 4.851686 3.646209 5.503930 1.739472 0.000000 1.0291912 0.2188515 0.1961020 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= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7883 LenP2D= 25888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 191 191 191 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1093.71616229207 -1093.77090205752 -0.054739765446 -1094.00573074391 -0.234828686393 -1093.95925720508 0.046473538829 -1094.07304291786 -0.113785712776 -1094.07488035532 -0.001837437461 -1094.07533469786 -0.000454342542 -1094.07538990625 -0.000055208395 -1094.07539517212 -0.000005265861 -1094.07554651120 -0.000151339086 -1094.07554655599 -0.000000044791 -1094.07554666869 -0.000000112696 -1094.07554680235 -0.000000133659 -1094.07554683100 -0.000000028653 -1094.07554683182 -0.000000000820 -1094.07554683188 -0.000000000059 -1094.07554683188 0.000000000002 -1094.07554683187 0.000000000012 -1094.07554683 18 1.090670008675e+03 -4.940220507073e+03 1.569916510604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 4160749568 MDV= 3958593105 LenX= 3958593105 LenY= 3958552664 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.28451394e-01 -8.01508678e-01 1.26499192e+00 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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022795280 0.042476116 -0.005633629 -0.007177717 -0.015620452 -0.050031571 0.003061598 0.014143130 -0.000919969 -0.004535200 -0.009563329 0.005366809 0.002517835 0.011395968 0.000274517 -0.008677301 -0.001291234 -0.003041704 -0.001792606 0.001735568 0.001167876 -0.001652551 -0.002789845 0.002124309 -0.004077303 0.001448299 0.001793701 0.007548599 0.006325456 0.024980278 -0.028828749 0.010971449 -0.010118464 -0.002353871 -0.045379875 0.015177263 0.009369128 0.015783248 -0.002038971 0.014686849 0.000381235 0.005811012 -0.012585293 -0.023376486 0.002829449 0.009478657 -0.003547056 0.005299785 0.002711561 0.002179024 0.008163956 -0.001666041 -0.001041310 -0.007222652 0.006781596 0.003335455 0.001910297 0.002361866 -0.007303969 0.000402657 0.002772407 0.001160642 -0.005710805 -0.000636340 0.007443878 -0.000483661 0.001575531 -0.000694425 0.007686041 0.000533077 -0.001346949 0.008485298 -0.005457179 -0.004876034 -0.001314387 -0.006466603 0.002106392 0.003365174 -0.002298595 0.001507386 -0.007502839 -0.002012809 0.003653566 -0.002791378 0.002373423 -0.004852041 0.002542035 0.004909974 0.002325957 0.001223650 0.000083501 -0.002845845 0.000896088 -0.003342722 -0.003843923 -0.002690163 0.050031571 0.011215513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1094.09874197895 -1094.09879412546 -0.000052146507 -1094.09879378625 0.000000339210 -1094.09879427854 -0.000000492286 -1094.09879431557 -0.000000037035 -1094.09879432230 -0.000000006728 -1094.09879432352 -0.000000001217 -1094.09879432357 -0.000000000058 -1094.09879432358 -0.000000000008 -1094.09879432 9 1.089518674818e+03 -4.888378618298e+03 1.544713098174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 4160749568 MDV= 3958593105 LenX= 3958593105 LenY= 3958552664 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 32 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|32 H 1S|2S 0.74383 1.22403 0.97456 1.01037 1.08691 0.92864 1.79200 1.79586 1.79972 0.22821 0.22816 0.22788 0.78588 0.83229 0.88109 0.76152 0.84670 0.92015 1.13254 0.85913 0.97520 0.87032 1.32854 0.98221 1.05412 0.44124 0.33660 0.23572 1.15903 0.83137 0.81064 0.77124 0.99759 1.05117 1.10696 0.24438 0.32802 0.39160 1.17431 0.81402 0.72062 0.61629 0.86429 0.87068 0.89469 0.05603 0.05225 0.11490 1.17430 0.81419 0.72173 0.64866 0.87576 0.85814 0.92012 0.12401 0.12452 0.18302 1.17431 0.81420 0.72212 0.64865 0.85981 0.88300 0.90883 0.08501 0.15541 0.18845 1.17430 0.81425 0.72279 0.62447 0.86500 0.89919 0.89004 0.08526 0.15676 0.16918 1.17430 0.81425 0.72294 0.62267 0.87313 0.88394 0.89622 0.10236 0.13175 0.17077 1.17430 0.81429 0.72352 0.62294 0.88694 0.85379 0.91261 0.14353 0.06575 0.19069 1.17463 0.81371 0.78444 0.42684 0.92605 0.69270 0.83673 0.05152 0.17464 0.04742 1.17429 0.81389 0.74465 0.47266 0.89774 0.86484 0.85914 -0.07716 0.01411 0.03468 1.17442 0.81390 0.76409 0.38141 0.89010 0.83750 0.82607 -0.06007 0.02712 0.05284 1.17438 0.81394 0.75274 0.55547 0.89920 0.86697 0.84694 -0.03423 0.22307 0.20068 1.17431 0.81410 0.74525 0.53785 0.89106 0.87672 0.86573 0.05536 0.21935 0.22404 1.17443 0.81401 0.73951 0.67294 0.84724 0.83633 0.86824 -0.02426 0.09587 0.11815 1.17441 0.81406 0.75644 0.52515 0.94674 0.83228 0.82786 0.15565 0.07211 0.09745 0.51594 0.24641 0.51015 0.25692 0.51442 0.27702 0.51832 0.30273 0.50981 0.25007 0.51444 0.27896 0.51374 0.29302 0.51383 0.29674 0.51435 0.28121 0.51516 0.28260 0.51284 0.28967 0.50639 0.19993 0.51400 0.26618 0.51169 0.23444 0.49500 0.19399 0.49389 0.17402 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 32 Cl O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.067788 -0.215613 -0.692008 -0.178087 -0.444443 -0.439779 -0.401220 -0.392345 -0.388365 0.071319 0.201159 0.292618 -0.299155 -0.403790 -0.142470 -0.202149 0.237651 0.232929 0.208561 0.178952 0.240121 0.206601 0.193241 0.189432 0.204432 0.202236 0.197487 0.293685 0.219816 0.253873 0.311008 0.332090 0.00000 -9.14357458e-01 -1.46413222e+00 1.73806367e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3241 -3.7215 4.4177 6.2263 -103.6723 -96.6797 -108.1330 -5.7428 5.1960 -3.1153 -0.8440 6.1486 -5.3047 -5.7428 5.1960 -3.1153 -122.2538 -65.7080 55.6445 -33.4259 -41.9518 38.8163 -26.5573 -30.0114 28.3332 -9.4050 -5758.3837 -892.1016 -702.6840 -247.0694 447.1627 -146.3152 122.2358 314.3912 159.5641 -1123.5829 -1069.5464 -242.7343 43.0752 124.6523 -52.5422 0 -1094.0987943 5.891E-9 1.818E-5 -0.6274562,4.5713497,-3.9438935,-4.2696209,3.8631017,-2.3161632 C01 [X(C13H16Cl1N1O1)] -0.9143575 -1.4641322 1.7380637 @ -0.000018521 -0.000012994 0.000012696 -0.000000928 0.000033356 -0.000052836 0.000000813 0.000031420 0.000066037 0.000010679 0.000061786 0.000037245 0.000010524 0.000007658 -0.000025535 -0.000020608 -0.000000164 -0.000046321 -0.000013180 0.000003325 0.000020679 -0.000001329 0.000000113 0.000015753 -0.000001445 -0.000006622 0.000000235 -0.000001088 -0.000039470 0.000042378 -0.000007005 -0.000029581 0.000024679 -0.000000211 0.000014097 -0.000029727 0.000010240 0.000017166 -0.000010506 0.000017996 -0.000000593 -0.000011763 0.000026781 0.000025662 -0.000009854 -0.000015711 -0.000007478 0.000004464 0.000004885 -0.000008458 -0.000015292 -0.000005079 -0.000007994 0.000019383 0.000004254 -0.000014196 0.000011937 0.000000344 -0.000006979 -0.000002137 0.000001366 0.000001016 0.000011549 -0.000003382 -0.000004412 0.000004428 0.000003034 -0.000007300 -0.000005267 -0.000002883 -0.000000137 -0.000007212 -0.000001457 0.000003015 -0.000008907 0.000000844 -0.000000473 0.000000179 0.000000995 0.000000328 0.000002410 -0.000006023 -0.000003827 0.000001524 0.000001246 -0.000007028 -0.000009193 0.000001315 -0.000003263 -0.000002320 0.000002630 -0.000016630 -0.000012422 0.000000907 -0.000021345 -0.000026282 221.5981999999999 AuxInfo=1/0/N:9,7,8,5,6,16,14,13,4,15,11,12,10,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:32ClO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s4;s10;s3s11;s11;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000074519 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:9,7,8,5,6,16,14,13,4,15,11,12,10,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:32ClO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s4;s10;s3s11;s11;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23534.inp" -scrdir="/scratch/" chk=000074519-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 000074519 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000415 0.000082 0.083556 0.030031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.447923e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.0480441410 200 460 200 63 63 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 32 32 32 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 0 221.5981999999999 AuxInfo=1/0/N:9,7,8,5,6,16,14,13,4,15,11,12,10,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:32ClO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s4;s10;s3s11;s11;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370616 0.000000 6.052811 4.249730 0.000000 6.582056 2.420427 3.095807 0.000000 7.119996 2.912700 4.533784 1.559344 0.000000 7.758660 3.069632 3.555201 1.559800 2.548888 0.000000 8.559753 4.364604 5.264649 2.563926 1.545497 2.977997 0.000000 9.102317 4.473138 4.457490 2.570893 2.985303 1.546379 2.550270 0.000000 9.487577 4.762472 5.541247 3.008563 2.555514 2.553691 1.546729 1.546820 0.000000 5.257265 1.270262 3.078555 1.539401 2.520663 2.550846 3.904553 3.928661 4.405709 0.000000 4.135363 2.402951 2.490715 2.648614 3.709231 3.710991 5.027708 5.034507 5.656769 1.501491 0.000000 4.663761 3.700008 1.393339 3.220321 4.497047 4.084342 5.546290 5.224037 6.082244 2.615180 1.438632 0.000000 2.797786 2.817423 3.763758 3.830133 4.559642 4.960975 6.005126 6.319880 6.778779 2.475226 1.425700 2.467346 0.000000 4.106111 4.849600 2.422838 4.595857 5.756217 5.512073 6.809349 6.611006 7.449181 3.886176 2.466015 1.429717 2.813928 0.000000 1.826917 4.205529 4.226739 5.018605 5.788111 6.158633 7.165739 7.473346 7.998824 3.778311 2.452555 2.836879 1.396015 2.426570 0.000000 2.800438 5.065166 3.719729 5.345065 6.310021 6.406301 7.526812 7.613770 8.304855 4.348906 2.853600 2.472650 2.445774 1.403199 1.413197 0.000000 6.625389 3.319342 2.496267 1.107684 2.169466 2.196054 2.802270 2.831647 3.384283 2.185002 2.710523 2.819373 3.987969 4.108077 4.958891 5.019967 0.000000 7.254160 2.575551 5.231566 2.176247 1.106385 2.806280 2.191121 3.385893 2.838102 2.700133 4.075497 5.087840 4.744818 6.359681 6.073620 6.784427 3.074896 0.000000 6.559568 3.195585 4.736825 2.193882 1.107327 3.511614 2.190402 3.992549 3.516148 2.757279 3.624649 4.455681 4.239239 5.537688 5.356237 5.927029 2.490850 1.779962 0.000000 7.721865 3.445718 3.017926 2.220356 3.529776 1.111778 3.999366 2.190096 3.516384 2.825155 3.654685 3.746630 4.973357 5.126585 6.046958 6.130052 2.565589 3.821542 4.380161 0.000000 7.889502 2.747195 4.389550 2.169608 2.796001 1.107488 3.374337 2.190907 2.833604 2.721681 4.071843 4.715555 5.133930 6.131671 6.430091 6.872046 3.089603 2.597646 3.802182 1.771119 0.000000 9.072719 4.980259 6.297991 3.520304 2.181056 3.980571 1.107175 3.511686 2.190729 4.696808 5.836201 6.468213 6.657292 7.679794 7.821074 8.285005 3.807071 2.514239 2.519832 5.042946 4.195765 0.000000 8.639484 4.963836 4.992084 2.841632 2.184076 3.397674 1.110039 2.836377 2.181859 4.251135 5.114293 5.379679 6.156912 6.544682 7.174434 7.352073 2.626531 3.103380 2.507104 4.248633 4.064329 1.778711 0.000000 9.206778 5.067935 4.091800 2.852116 3.408204 2.185354 2.835766 1.110343 2.179840 4.278732 5.126165 5.035541 6.483213 6.333076 7.500793 7.450221 2.663461 4.077243 4.239539 2.518679 3.104390 3.845421 2.670616 0.000000 9.930392 5.137980 5.122967 3.526734 3.985858 2.183740 3.512638 1.107380 2.192381 4.727611 5.843109 5.990113 7.134189 7.375639 8.295028 8.416955 3.842963 4.204998 5.036622 2.507745 2.516736 4.356098 3.848698 1.780199 0.000000 10.490255 5.866641 6.298492 4.009955 3.516468 3.513714 2.192783 2.190272 1.107024 5.463135 6.648583 6.956043 7.800483 8.289197 8.978795 9.207399 4.203954 3.851457 4.358656 4.356612 3.847642 2.538434 2.501911 2.495552 2.538382 0.000000 9.685506 4.642434 6.179495 3.423754 2.832214 2.832980 2.179037 2.178726 1.109275 4.585828 5.983237 6.602213 6.993781 8.000445 8.298654 8.756078 4.071712 2.665340 3.839134 3.833927 2.662707 2.498281 3.092901 3.091155 2.497716 1.780986 0.000000 2.951702 2.458146 4.642940 4.036692 4.487388 5.140666 6.013420 6.518988 6.802667 2.609223 2.163294 3.446608 1.093971 3.907705 2.178172 3.445179 4.435935 4.435367 4.151328 5.308630 5.101998 6.537209 6.333793 6.842051 7.314506 7.861074 6.859927 0.000000 4.962011 5.822605 2.638349 5.293808 6.510382 6.082781 7.408034 7.042394 7.980154 4.788944 3.459623 2.185581 3.910456 1.096701 3.419276 2.161944 4.654214 7.201081 6.330016 5.587123 6.806273 8.320077 7.019176 6.618052 7.757092 8.734419 8.622562 5.004191 0.000000 2.930273 6.131931 4.594534 6.413063 7.351999 7.472037 8.538537 8.648270 9.349434 5.441815 3.947582 3.463561 3.435722 2.173313 2.182900 1.094104 6.027203 7.846194 6.912015 7.157831 7.957512 9.278462 8.304213 8.427229 9.447903 10.226595 9.829284 4.350358 2.493528 0.000000 6.578258 5.259266 1.016631 4.026560 5.429576 4.365774 6.013691 5.081719 6.237955 4.094260 3.399006 2.091213 4.555101 2.598676 4.781911 3.996941 3.305444 6.185496 5.609534 3.726503 5.254359 7.056852 5.610742 4.548890 5.667947 6.888941 6.954380 5.509701 2.370464 4.693423 0.000000 6.668825 3.914279 1.015215 2.525646 4.037076 2.642334 4.660886 3.530261 4.722516 2.805344 2.741415 2.113117 4.138959 3.354705 4.859353 4.564329 2.091201 4.679727 4.463912 2.034339 3.517697 5.737506 4.496031 3.247713 4.133620 5.486173 5.327290 4.851686 3.646208 5.503930 1.739472 0.000000 C13H16ClNO 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 0 221.5981999999999 AuxInfo=1/0/N:9,7,8,5,6,16,14,13,4,15,11,12,10,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:32ClO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s4;s10;s3s11;s11;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0291913 0.2188515 0.1961020 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= 8778 NPrTT= 43748 LenC2= 7883 LenP2D= 25888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 191 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1093.76861047781 -1093.75932195639 0.009288521422 -1093.97397077895 -0.214648822557 -1093.97927241391 -0.005301634965 -1094.08852141976 -0.109249005850 -1094.09692678510 -0.008405365335 -1094.09824193159 -0.001315146490 -1094.09841710723 -0.000175175646 -1094.09843252571 -0.000015418477 -1094.09882916456 -0.000396638852 -1094.09882910197 0.000000062596 -1094.09882962239 -0.000000520422 -1094.09882991289 -0.000000290503 -1094.09883001202 -0.000000099134 -1094.09883001591 -0.000000003884 -1094.09883001653 -0.000000000625 -1094.09883001663 -0.000000000100 -1094.09883001661 0.000000000026 -1094.09883002 18 1.089518545721e+03 -4.888378328831e+03 1.544712908953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084733. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.72D-15 1.01D-09 XBig12= 3.98D+02 1.39D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 1.01D+02 2.14D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 4.72D-01 1.58D-01. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 6.05D-04 3.82D-03. 59 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 5.05D-08 2.21D-05. 6 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 5.06D-12 2.68D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 1.59D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.788 6.390 160.132 -10.879 9.476 101.373 354.431 17.548 345.538 -34.175 51.726 178.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1997.400S Tue Jun 6 16:00:19 2017 -100.69587 -18.74931 -14.02836 -9.98527 -9.97549 -9.95956 -9.92764 -9.92537 -9.92132 -9.91948 -9.91277 -9.90548 -9.89927 -9.89375 -9.89355 -9.89343 -9.17485 -7.00065 -6.98678 -6.98663 -0.94447 -0.86363 -0.80213 -0.75977 -0.75173 -0.70570 -0.68340 -0.67369 -0.66236 -0.60105 -0.56362 -0.55796 -0.55187 -0.51143 -0.50082 -0.49153 -0.47253 -0.43485 -0.42360 -0.41991 -0.40824 -0.39681 -0.39346 -0.39101 -0.37513 -0.36583 -0.35566 -0.35096 -0.33802 -0.33569 -0.32755 -0.31806 -0.30941 -0.30337 -0.30109 -0.27988 -0.27380 -0.26413 -0.26296 -0.25709 -0.23906 -0.19902 -0.18851 -0.09183 -0.03943 -0.01858 -0.00657 0.03892 0.07077 0.09038 0.09466 0.09711 0.10377 0.10755 0.11522 0.11980 0.13392 0.14502 0.15066 0.15406 0.16101 0.16694 0.17114 0.17920 0.18857 0.19067 0.19405 0.20031 0.20250 0.21200 0.21602 0.22275 0.22855 0.24298 0.25645 0.26257 0.27217 0.27731 0.28518 0.28832 0.30408 0.30566 0.31515 0.31757 0.32258 0.33009 0.33970 0.34990 0.35996 0.36356 0.36871 0.37597 0.37852 0.39184 0.39885 0.40271 0.40706 0.42208 0.42423 0.42833 0.44334 0.45591 0.46783 0.47331 0.49258 0.49703 0.49947 0.51488 0.52658 0.53228 0.53922 0.55931 0.59367 0.61032 0.62109 0.65361 0.65623 0.67547 0.68120 0.69113 0.70046 0.71626 0.74816 0.77141 0.79773 0.81229 0.83588 0.84832 0.86695 0.88607 0.89867 0.92470 0.93309 0.95877 0.97105 0.97329 0.99204 1.01353 1.03685 1.06717 1.09198 1.10296 1.11012 1.11870 1.11950 1.14332 1.15605 1.17149 1.18030 1.18381 1.20896 1.21498 1.28336 1.31456 1.37139 1.38187 1.42716 1.46335 1.46819 1.74233 5.88314 5.91382 5.91820 8.82225 22.30603 22.47257 22.51811 22.56095 22.59421 22.60084 22.62729 22.66290 22.66986 22.67328 22.68415 22.69383 22.77009 31.48651 41.57356 217.72467 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 32 Cl O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.067788 -0.215575 -0.691964 -0.178020 -0.444613 -0.439597 -0.400917 -0.392434 -0.388555 0.071115 0.201312 0.292405 -0.299211 -0.403627 -0.142437 -0.202167 0.237665 0.232943 0.208575 0.178927 0.240081 0.206562 0.193163 0.189447 0.204453 0.202259 0.197531 0.293733 0.219763 0.253888 0.311001 0.332080 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 O N C C C C C C C C C C C C C -0.067788 -0.215575 -0.048883 0.059645 -0.003094 -0.020589 -0.001191 0.001467 0.011235 0.071115 0.201312 0.292405 -0.005478 -0.183865 -0.142437 0.051721 0.00000 1.21544512e+00 2.02318053e+00 6.55848256e-01 2.23788485e+02 6.39044727e+00 1.60132272e+02 -1.08790927e+01 9.47564793e+00 1.01373114e+02 -6.6449 0.0020 0.0025 0.0026 6.2027 9.2926 22.9185 61.4552 68.6862 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 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|A|A|A 22.8063 61.4118 68.6564 119.3204 135.5099 153.3225 180.3584 202.8905 237.7122 275.1677 282.8493 316.4223 352.7756 355.5176 364.3776 403.8849 417.4231 425.4203 435.8800 452.9942 498.0118 515.9700 559.9718 632.3543 648.1750 690.3887 748.8114 773.4162 787.7332 798.5353 810.4621 840.5262 865.9167 880.6977 893.3049 912.6603 925.7228 943.3650 976.2671 1016.1211 1036.1197 1048.0327 1053.2288 1072.1880 1083.7336 1112.2203 1133.2156 1150.8317 1172.5422 1192.9508 1245.1970 1257.3400 1259.2499 1263.7510 1299.0656 1308.3086 1314.0955 1332.4717 1335.3914 1344.6248 1350.0524 1352.7481 1391.7452 1404.0378 1462.7159 1466.6752 1466.9060 1471.6333 1477.9147 1482.8258 1557.6666 1569.1135 1612.5792 1647.1480 2941.5959 2964.4551 2966.3686 2972.5696 2988.8089 2995.1270 3020.0922 3029.2660 3032.1499 3040.7543 3057.0728 3125.9597 3167.6842 3169.9796 3556.8773 3694.9254 6.3732 3.3955 3.9894 4.5391 6.9579 5.1917 4.8264 3.9132 1.9156 4.3431 3.1294 4.6529 7.4962 2.4281 3.7628 1.2473 1.4632 2.7286 2.4022 2.6274 1.9325 2.3620 3.7627 7.3441 6.9300 5.0404 3.9235 2.3913 1.5558 3.7426 1.6034 3.3656 3.0008 1.6895 1.6456 1.4249 1.8185 1.3525 3.0966 1.8000 2.3769 1.8644 1.8738 1.1226 1.9711 2.2826 2.2486 1.4054 1.3938 2.1607 1.4429 1.4971 1.2779 1.3659 1.7937 1.4102 1.4117 1.3426 1.3728 1.4837 1.4257 1.4366 8.5606 4.2175 1.0883 1.0887 1.0924 1.0893 2.7482 1.1234 8.1447 7.3769 5.9905 1.1888 1.0659 1.0639 1.0627 1.0631 1.0614 1.0834 1.0953 1.0951 1.0983 1.1028 1.1021 1.0894 1.0923 1.0954 1.0453 1.1038 0.0020 0.0075 0.0111 0.0381 0.0753 0.0719 0.0925 0.0949 0.0638 0.1938 0.1475 0.2745 0.5497 0.1808 0.2943 0.1199 0.1502 0.2910 0.2689 0.3177 0.2824 0.3705 0.6952 1.7303 1.7154 1.4155 1.2962 0.8428 0.5688 1.4061 0.6205 1.4009 1.3257 0.7721 0.7737 0.6993 0.9181 0.7092 1.7389 1.0950 1.5034 1.2065 1.2246 0.7603 1.3640 1.6637 1.7013 1.0967 1.1291 1.8117 1.3182 1.3945 1.1939 1.2853 1.7834 1.4222 1.4363 1.4044 1.4424 1.5805 1.5310 1.5489 9.7695 4.8985 1.3718 1.3798 1.3850 1.3899 3.5367 1.4554 11.6432 10.7012 9.1782 1.9003 5.4341 5.5083 5.5094 5.5346 5.5862 5.7264 5.8859 5.9210 5.9492 6.0076 6.0683 6.2719 6.4576 6.4856 7.7918 8.8787 0.5207 0.9253 0.1947 0.3129 2.7648 1.5600 1.6205 2.2996 1.9521 1.5059 3.4356 0.2408 6.7261 0.2629 2.4743 77.3746 129.9418 6.7929 32.5890 19.9202 2.0887 8.4901 5.7916 35.1398 19.7054 15.3891 4.5366 0.2758 0.3939 1.7539 50.9914 0.5135 19.8679 1.8525 6.0354 15.8064 0.4819 1.3481 32.6455 10.8614 7.0914 0.4767 4.0986 0.1684 6.4050 0.1522 2.3836 30.6689 2.4741 139.4794 29.3013 18.3434 2.0438 3.3893 40.8043 16.2808 18.4541 1.9199 0.6897 0.5113 8.5879 10.3049 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