Gaussian 09 GINC-KIMIK2026 CBGUSER 000259465 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.5975999999999 0 1 AuxInfo=1/0/N:17,16,7,8,15,14,5,6,9,11,10,13,12,1,4,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,12.3,13.3/rA:35ClOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s3s10;s3;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23746.inp" -scrdir="/scratch/" chk=000259465.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 000259465 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 R36 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 13 10 31 11 12 5 6 9 7 18 19 8 20 21 8 22 23 24 25 10 26 27 11 28 29 30 13 14 15 16 32 17 33 17 34 35 1.7148 1.4386 0.9883 1.4598 1.3709 1.5027 1.5021 1.4964 1.5446 1.1109 1.1053 1.5444 1.1042 1.1115 1.5396 1.1017 1.1029 1.1026 1.1017 1.5407 1.1132 1.1114 1.5401 1.1141 1.1038 1.1014 1.4143 1.3999 1.3912 1.3998 1.0857 1.4017 1.0909 1.3967 1.0907 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 10 11 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 4 4 4 10 10 26 2 2 2 9 9 11 3 3 3 10 10 29 3 3 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 12 6 9 9 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 9 11 28 11 28 28 10 29 30 29 30 30 13 14 14 12 15 15 16 32 32 17 33 33 17 34 34 16 35 35 109.1585 117.8824 105.0499 112.2408 112.1495 108.2171 106.5034 112.1706 110.7904 112.0001 107.0348 108.2417 112.2555 106.3294 112.2452 110.6871 106.9311 105.9289 111.0923 111.0125 111.5349 110.9718 106.3848 105.8248 111.1061 111.1265 110.9441 111.5124 106.4134 107.8324 114.1333 109.5362 109.3929 109.3875 106.4977 111.263 102.6761 107.8959 112.0125 111.7562 110.8119 102.5402 110.0488 109.2803 111.1202 113.0572 110.5006 113.3872 126.2472 120.3656 119.3552 120.4134 120.2314 118.7541 121.3312 119.9145 119.4579 120.0472 120.4949 120.9988 119.1914 119.8098 120.192 119.6235 120.1845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 31 31 31 12 12 12 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 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 4 4 4 26 26 26 27 27 27 2 2 2 9 9 9 28 28 28 3 3 14 14 3 3 13 13 1 1 12 12 12 12 32 32 13 13 33 33 14 14 34 34 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 11 11 11 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 11 28 10 29 30 13 14 7 18 19 7 18 19 8 20 21 8 20 21 10 26 27 10 26 27 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 2 11 28 2 11 28 2 11 28 3 29 30 3 29 30 3 29 30 1 15 1 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 43.8614 163.8456 -79.0687 -175.889 -57.5871 63.9209 -178.8971 1.0481 25.3079 -93.8517 149.3619 -96.8158 144.0246 27.2381 -25.5733 -150.0147 93.3838 96.6097 -27.8316 -144.4331 -84.224 37.5338 156.8188 157.7844 -80.4577 38.8273 -15.4405 -136.7205 105.1128 100.973 -20.307 -138.4737 -139.5966 99.1234 -19.0433 16.0934 -104.4146 137.3005 140.541 20.0329 -98.252 -100.0677 139.4243 21.1394 -0.3828 120.2307 -121.34 120.6114 -118.7751 -0.3459 -120.9625 -0.349 118.0802 -67.4368 178.2764 53.2486 167.9128 53.626 -71.4018 51.6151 -62.6717 172.3005 171.6998 54.1572 -70.7642 -68.8368 173.6207 48.6993 56.7108 -60.8317 174.2469 0.1435 -179.8613 -179.8052 0.19 179.898 0.0594 -0.1603 -179.999 179.8777 -0.1127 -0.1174 179.8922 0.0629 -179.9192 179.9039 -0.0782 0.0198 179.9938 -179.9898 -0.0158 0.0075 -179.9664 179.9895 0.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 8910 LenP2D= 28333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.95D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00208 0.00289 0.00515 0.00532 0.00904 0.01981 0.02032 0.02056 0.02080 0.02093 0.02099 0.02104 0.02115 0.02127 0.02147 0.02151 0.02227 0.02361 0.03935 0.04206 0.04429 0.04757 0.04906 0.04999 0.05429 0.05441 0.05544 0.05776 0.05876 0.06032 0.06073 0.06323 0.06892 0.07017 0.07579 0.08438 0.08493 0.08627 0.09097 0.09551 0.10806 0.11739 0.13024 0.13559 0.14213 0.15774 0.15996 0.16000 0.16024 0.16540 0.17530 0.18310 0.18736 0.20809 0.21992 0.22201 0.22910 0.23302 0.25012 0.25111 0.25388 0.26190 0.26381 0.26629 0.27799 0.28830 0.29884 0.30978 0.31657 0.32195 0.32310 0.32469 0.32619 0.32682 0.33038 0.33190 0.33266 0.33311 0.33369 0.33488 0.33508 0.33584 0.33785 0.34697 0.34766 0.35090 0.35326 0.37645 0.37835 0.41435 0.41819 0.43170 0.44976 0.45811 0.46152 0.47881 0.49608 0.53234 RFO step: Lambda=-3.80646849D-07. 1 2 0.00119672 0.00000091 0.00001565 0.00001564 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 R34 R35 R36 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 A61 A62 A63 A64 A65 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 D93 D94 D95 3.43851 2.76016 1.91573 2.78905 2.63192 2.83615 2.82412 2.82954 2.96547 2.08891 2.08406 2.95023 2.08364 2.09159 2.95754 2.08619 2.08558 2.08736 2.08598 2.93290 2.09516 2.09004 2.89009 2.10186 2.09222 2.09460 2.68415 2.68097 2.65351 2.66970 2.06668 2.67541 2.06767 2.66729 2.06959 2.06796 1.78040 2.06169 1.80198 1.97428 1.99815 1.86027 1.89166 1.92642 1.92593 1.97592 1.88239 1.84920 1.93256 1.88737 1.98746 1.91899 1.88617 1.82840 1.93324 1.94228 1.95032 1.93707 1.87378 1.81483 1.92605 1.95253 1.93106 1.96188 1.87809 1.87161 1.99202 1.87843 1.92843 1.89803 1.89295 1.89099 1.86092 1.92905 1.97685 1.90931 1.89642 1.85401 1.92834 1.92746 1.91893 1.92614 1.90856 2.04180 2.17506 2.06633 2.07869 2.08338 2.12111 2.09904 2.09452 2.08962 2.08775 2.08530 2.11013 2.10523 2.08135 2.09660 2.08690 2.08940 2.10689 0.50350 2.63678 -1.58829 -3.11603 -1.03542 1.07838 -3.11522 0.02700 0.62044 -1.45251 2.77278 -1.54892 2.66132 0.60342 -0.69623 -2.85924 1.36052 1.45743 -0.70558 -2.76901 -1.49131 0.65065 2.75243 2.73385 -1.40737 0.69441 -0.30795 -2.41352 1.78657 1.74246 -0.36310 -2.44621 -2.42913 1.74849 -0.33462 0.49803 -1.57326 2.61948 2.62628 0.55499 -1.53545 -1.53751 2.67439 0.58395 -0.11120 1.95665 -2.22642 1.98301 -2.23233 -0.13221 -2.20919 -0.14134 1.95878 -0.75564 -2.81645 1.34846 -2.93654 1.28584 -0.83243 1.27088 -0.78993 -2.90820 3.13914 1.05237 -1.05441 -1.06584 3.13057 1.02379 1.05966 -1.02711 -3.13389 0.00777 -3.13607 -3.13441 0.00493 3.13628 -0.00410 -0.00467 3.13813 3.13742 -0.00383 -0.00191 3.14002 0.00148 -3.13973 -3.14131 0.00065 -0.00140 3.14092 3.13984 -0.00103 0.00161 -3.14072 -3.14036 0.00050 0.00006 0.00004 -0.00021 0.00002 -0.00026 0.00004 0.00003 0.00010 0.00001 0.00006 -0.00002 -0.00006 -0.00002 0.00004 -0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00007 0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00002 0.00000 0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00002 0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00005 0.00005 -0.00002 -0.00002 0.00006 -0.00002 0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00002 0.00008 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00004 0.00000 -0.00004 -0.00003 -0.00002 0.00005 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 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 0.00013 0.00011 -0.00091 0.00003 -0.00045 0.00007 0.00010 0.00032 0.00023 0.00019 -0.00005 -0.00017 -0.00005 0.00012 -0.00023 -0.00001 0.00003 0.00005 -0.00004 -0.00041 0.00011 -0.00010 -0.00008 -0.00006 0.00002 -0.00007 0.00003 0.00009 0.00000 0.00005 -0.00002 0.00012 -0.00006 -0.00008 0.00004 0.00002 0.00046 0.00006 0.00001 -0.00019 -0.00008 0.00006 0.00005 0.00015 -0.00025 0.00007 -0.00009 0.00017 -0.00005 -0.00011 0.00007 -0.00010 0.00000 -0.00008 -0.00041 0.00019 0.00045 -0.00012 -0.00003 0.00000 0.00011 -0.00022 -0.00018 0.00036 -0.00007 -0.00011 0.00010 0.00013 -0.00040 0.00050 -0.00017 0.00030 -0.00073 -0.00012 0.00040 -0.00015 0.00027 0.00033 -0.00006 -0.00009 -0.00019 -0.00011 0.00011 0.00007 0.00003 -0.00011 -0.00011 -0.00013 0.00024 -0.00009 0.00013 -0.00004 -0.00020 0.00012 0.00008 0.00014 0.00006 -0.00020 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0.00101 0.00101 0.00071 0.00057 0.00057 0.00100 0.00087 0.00087 -0.00150 -0.00139 -0.00142 -0.00187 -0.00176 -0.00179 -0.00188 -0.00177 -0.00179 0.00048 0.00048 0.00064 0.00037 0.00036 0.00052 0.00025 0.00025 0.00041 0.00063 0.00062 0.00062 0.00073 0.00072 0.00072 0.00067 0.00066 0.00066 0.00004 -0.00008 0.00007 -0.00005 0.00003 0.00012 -0.00001 0.00008 -0.00005 -0.00007 0.00007 0.00005 0.00004 0.00005 -0.00005 -0.00003 -0.00003 -0.00006 -0.00002 -0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00023 0.00018 -0.00077 0.00004 -0.00064 0.00020 0.00016 0.00042 0.00020 0.00017 -0.00005 -0.00039 -0.00005 0.00014 -0.00032 0.00001 0.00002 0.00007 -0.00003 -0.00038 0.00013 -0.00010 -0.00010 -0.00009 0.00000 -0.00007 0.00007 0.00012 -0.00002 0.00004 0.00000 0.00012 -0.00005 -0.00007 0.00004 0.00002 0.00059 0.00002 0.00016 -0.00019 -0.00022 0.00013 0.00023 -0.00016 -0.00011 -0.00005 -0.00003 -0.00003 -0.00029 0.00000 0.00008 0.00019 0.00005 0.00007 -0.00067 0.00035 0.00019 0.00007 -0.00001 0.00013 0.00013 -0.00028 -0.00012 0.00021 -0.00006 -0.00007 0.00012 -0.00012 -0.00031 0.00060 -0.00018 0.00046 -0.00072 -0.00011 0.00023 -0.00006 0.00019 0.00039 -0.00006 -0.00008 -0.00023 -0.00021 0.00018 0.00018 0.00002 -0.00020 -0.00017 -0.00012 0.00029 -0.00004 0.00011 -0.00007 -0.00018 0.00009 0.00009 0.00015 0.00005 -0.00020 -0.00002 0.00024 -0.00022 0.00146 0.00157 0.00132 -0.00058 -0.00066 -0.00052 0.00130 0.00136 -0.00140 -0.00146 -0.00148 -0.00113 -0.00119 -0.00120 0.00030 0.00040 0.00051 0.00005 0.00015 0.00025 -0.00008 -0.00045 -0.00068 0.00001 -0.00035 -0.00059 0.00188 0.00196 0.00219 0.00217 0.00225 0.00249 0.00202 0.00210 0.00233 0.00089 0.00090 0.00108 0.00055 0.00056 0.00074 0.00082 0.00083 0.00100 -0.00165 -0.00148 -0.00150 -0.00230 -0.00214 -0.00216 -0.00214 -0.00198 -0.00200 -0.00083 -0.00037 -0.00072 -0.00074 -0.00028 -0.00063 -0.00071 -0.00025 -0.00060 0.00007 0.00004 0.00009 0.00030 0.00026 0.00032 0.00050 0.00047 0.00052 0.00018 0.00012 0.00012 0.00006 -0.00013 -0.00005 -0.00006 0.00001 -0.00007 -0.00009 -0.00001 -0.00003 0.00002 0.00002 -0.00006 -0.00006 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00002 3.43874 2.76034 1.91496 2.78909 2.63128 2.83635 2.82428 2.82996 2.96567 2.08908 2.08401 2.94984 2.08360 2.09172 2.95722 2.08619 2.08560 2.08743 2.08594 2.93252 2.09529 2.08994 2.89000 2.10177 2.09221 2.09453 2.68422 2.68109 2.65348 2.66974 2.06668 2.67553 2.06762 2.66722 2.06964 2.06798 1.78099 2.06170 1.80213 1.97409 1.99793 1.86040 1.89190 1.92626 1.92582 1.97586 1.88236 1.84917 1.93226 1.88736 1.98753 1.91918 1.88623 1.82847 1.93257 1.94262 1.95052 1.93714 1.87377 1.81497 1.92617 1.95225 1.93094 1.96209 1.87803 1.87154 1.99214 1.87831 1.92812 1.89862 1.89277 1.89145 1.86020 1.92894 1.97708 1.90925 1.89660 1.85439 1.92829 1.92738 1.91871 1.92593 1.90874 2.04198 2.17508 2.06612 2.07852 2.08326 2.12140 2.09900 2.09462 2.08955 2.08756 2.08540 2.11022 2.10538 2.08140 2.09640 2.08688 2.08964 2.10667 0.50496 2.63835 -1.58697 -3.11661 -1.03607 1.07786 -3.11392 0.02836 0.61904 -1.45397 2.77130 -1.55005 2.66013 0.60221 -0.69592 -2.85884 1.36103 1.45748 -0.70543 -2.76875 -1.49140 0.65021 2.75175 2.73386 -1.40772 0.69382 -0.30607 -2.41156 1.78876 1.74464 -0.36085 -2.44372 -2.42711 1.75059 -0.33228 0.49892 -1.57236 2.62056 2.62683 0.55555 -1.53471 -1.53669 2.67521 0.58495 -0.11284 1.95516 -2.22792 1.98070 -2.23447 -0.13437 -2.21133 -0.14332 1.95678 -0.75647 -2.81682 1.34774 -2.93727 1.28556 -0.83306 1.27017 -0.79018 -2.90880 3.13921 1.05241 -1.05432 -1.06555 3.13083 1.02411 1.06016 -1.02664 -3.13337 0.00795 -3.13596 -3.13429 0.00499 3.13616 -0.00415 -0.00474 3.13814 3.13734 -0.00392 -0.00193 3.13999 0.00150 -3.13972 -3.14137 0.00059 -0.00144 3.14089 3.13982 -0.00103 0.00165 -3.14070 -3.14032 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000033 0.005745 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.731754e-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 R34 R35 R36 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 13 10 31 11 12 5 6 9 7 18 19 8 20 21 8 22 23 24 25 10 26 27 11 28 29 30 13 14 15 16 32 17 33 17 34 35 1.8196 1.4606 1.0138 1.4759 1.3928 1.5008 1.4945 1.4973 1.5693 1.1054 1.1028 1.5612 1.1026 1.1068 1.5651 1.104 1.1036 1.1046 1.1039 1.552 1.1087 1.106 1.5294 1.1123 1.1072 1.1084 1.4204 1.4187 1.4042 1.4127 1.0936 1.4158 1.0942 1.4115 1.0952 1.0943 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A61 A62 A63 A64 A65 10 11 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 4 4 4 10 10 26 2 2 2 9 9 11 3 3 3 10 10 29 3 3 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 12 6 9 9 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 9 11 28 11 28 28 10 29 30 29 30 30 13 14 14 12 15 15 16 32 32 17 33 33 17 34 34 16 35 35 102.0097 118.126 103.2457 113.1179 114.4856 106.5857 108.3843 110.3758 110.3477 113.2116 107.853 105.9512 110.7273 108.1381 113.8728 109.9498 108.0698 104.7596 110.7667 111.2843 111.7452 110.9859 107.3599 103.9824 110.3544 111.8717 110.6415 112.4073 107.6066 107.2353 114.1342 107.6263 110.4909 108.7489 108.4581 108.3457 106.623 110.5264 113.2653 109.3953 108.6567 106.2267 110.486 110.4355 109.9467 110.3597 109.3522 116.9866 124.6216 118.3918 119.1 119.3692 121.5307 120.2664 120.0071 119.7265 119.6191 119.4791 120.9018 120.6209 119.2525 120.1266 119.5706 119.7137 120.7157 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D93 D94 31 31 31 12 12 12 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 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 4 4 4 26 26 26 27 27 27 2 2 2 9 9 9 28 28 28 3 3 14 14 3 3 13 13 1 1 12 12 12 12 32 32 13 13 33 33 14 14 34 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 11 11 11 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 11 28 10 29 30 13 14 7 18 19 7 18 19 8 20 21 8 20 21 10 26 27 10 26 27 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 2 11 28 2 11 28 2 11 28 3 29 30 3 29 30 3 29 30 1 15 1 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 28.8485 151.0764 -91.0021 -178.5354 -59.325 61.7868 -178.4891 1.5469 35.5486 -83.2225 158.8684 -88.7466 152.4822 34.5732 -39.8909 -163.8225 77.9519 83.5047 -40.4269 -158.6525 -85.4459 37.2798 157.7027 156.6382 -80.6361 39.7869 -17.6442 -138.2844 102.3627 99.8358 -20.8044 -140.1573 -139.179 100.1809 -19.1721 28.5348 -90.1412 150.0854 150.4747 31.7987 -87.9747 -88.093 153.2311 33.4576 -6.3712 112.1077 -127.5644 113.618 -127.9031 -7.5752 -126.5771 -8.0982 112.2297 -43.295 -161.3708 77.2613 -168.2511 73.673 -47.6948 72.8161 -45.2598 -166.6276 179.8593 60.2963 -60.4134 -61.0684 179.3686 58.6588 60.7139 -58.8492 -179.5589 0.4452 -179.6838 -179.5884 0.2825 179.6958 -0.2348 -0.2677 179.8017 179.7609 -0.2192 -0.1097 179.9102 0.0851 -179.8935 -179.9841 0.0373 -0.0805 179.9614 179.8994 -0.0587 0.0924 -179.9499 -179.9292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 237.5975999999999 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0.05848 0.20381 1.17437 0.81396 0.77757 0.21256 0.79650 0.94575 0.82410 0.01224 -0.22497 0.15040 1.17429 0.81393 0.74252 0.67706 0.88686 0.86014 0.87545 0.07063 0.03247 0.24525 1.17428 0.81416 0.74863 0.50261 0.90374 0.93334 0.82154 0.01700 0.17215 0.25107 1.17437 0.81407 0.75465 0.49789 0.88972 0.95060 0.78687 -0.01560 0.15271 0.20208 1.17438 0.81411 0.75387 0.52413 0.90820 0.93361 0.77884 0.08765 0.04110 0.21693 1.17435 0.81418 0.75283 0.51409 0.92096 0.91126 0.79921 0.15083 -0.03133 0.23703 0.51612 0.25675 0.51503 0.25442 0.51647 0.26497 0.51596 0.26199 0.51612 0.25497 0.51633 0.24914 0.51701 0.25208 0.51626 0.25404 0.51091 0.26407 0.51215 0.27353 0.51398 0.26895 0.51382 0.24424 0.51567 0.26085 0.47882 0.16318 0.51852 0.21889 0.51423 0.23354 0.51795 0.25229 0.51839 0.24736 1.0127 0.1474 -1.3178 1.6685 -90.9195 -111.2285 -111.0848 4.4394 2.7228 3.6431 13.4914 -6.8175 -6.6739 4.4394 2.7228 3.6431 -3.3090 -82.5454 -50.6006 -10.1930 -26.7530 -36.5113 12.1635 -26.0456 -32.2571 10.4000 -5821.7627 -1635.4318 -599.5416 134.4150 -274.9558 138.1255 144.7253 -458.9871 136.0809 -1219.6343 -1155.9113 -378.9736 23.8402 -120.6738 47.7114 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 0 0 0 237.5975999999999 AuxInfo=1/0/N:17,16,7,8,15,14,5,6,9,11,10,13,12,1,4,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,12.3,13.3/rA:35ClOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s3s10;s3;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.384349 0.000000 2.957983 3.674446 0.000000 6.158072 2.666488 4.365346 0.000000 6.304872 3.580997 4.967019 1.500826 0.000000 6.923514 3.906679 5.421417 1.494462 2.348132 0.000000 6.337961 4.949579 5.642842 2.461629 1.569257 2.463231 0.000000 6.652711 5.078922 5.825992 2.439904 2.482618 1.561196 1.565064 0.000000 4.855655 2.443193 2.934856 1.497327 2.501819 2.516008 3.240727 3.181156 0.000000 4.948692 1.460613 2.403906 2.455177 3.203442 3.793079 4.356924 4.604986 1.552026 0.000000 4.424118 2.398007 1.475902 3.819167 4.660993 4.971331 5.647132 5.747640 2.573495 1.529372 0.000000 2.800406 4.846568 1.392754 5.709277 6.346552 6.673722 6.935883 7.042092 4.243938 3.718054 2.460913 0.000000 1.819581 6.064112 2.398473 6.520913 6.980976 7.385068 7.319607 7.477010 5.062283 4.791790 3.749632 1.420392 0.000000 4.115068 5.206158 2.489527 6.548402 7.348439 7.508264 8.077315 8.082789 5.124726 4.394357 2.897854 1.418708 2.438568 0.000000 2.790827 7.302321 3.702625 7.887934 8.383575 8.706934 8.689631 8.794235 6.412911 6.105207 4.924860 2.464806 1.404176 2.829775 0.000000 4.625882 6.608420 3.760026 7.914126 8.696303 8.815440 9.341632 9.319138 6.464592 5.799755 4.310149 2.455397 2.806314 1.412745 2.443142 0.000000 4.112208 7.539396 4.237069 8.509169 9.159177 9.356626 9.619930 9.643044 7.022207 6.533688 5.153216 2.846763 2.437445 2.453456 1.415764 1.411469 0.000000 7.359436 3.879020 5.878117 2.126232 1.105402 2.767797 2.211521 3.071490 3.391112 3.872156 5.393174 7.269966 7.982153 8.189041 9.384544 9.565813 10.106234 0.000000 5.724805 3.484119 4.454971 2.149723 1.102837 3.309245 2.245664 3.378181 2.595165 2.874175 4.269619 5.820382 6.413858 6.863813 7.813417 8.190934 8.612602 1.784838 0.000000 6.944495 4.038791 5.354424 2.148388 3.325366 1.102615 3.417444 2.246423 2.656570 3.958802 4.871680 6.482461 7.229370 7.199469 8.475639 8.453187 9.031254 3.807926 4.169561 0.000000 7.976867 4.266640 6.348313 2.118570 2.713696 1.106820 2.941457 2.200349 3.418006 4.470960 5.740040 7.628552 8.410143 8.393712 9.740356 9.730287 10.344522 2.679302 3.769439 1.788263 0.000000 7.274478 5.765685 6.684633 3.325483 2.215806 3.181152 1.103962 2.224492 4.287560 5.303838 6.659467 7.986705 8.341251 9.136954 9.709403 10.406313 10.669829 2.374612 2.863628 4.198929 3.332514 0.000000 5.537006 5.346105 5.310160 3.084092 2.222147 3.268240 1.103642 2.214645 3.398760 4.473700 5.597011 6.518267 6.710157 7.768027 8.049436 8.955072 9.086504 3.051368 2.428503 4.062035 3.936095 1.778713 0.000000 5.978199 5.395629 5.467320 2.948863 3.177160 2.203876 2.210965 1.104584 3.174677 4.698725 5.607190 6.557877 6.852910 7.640211 8.108586 8.788000 9.002913 3.972988 3.861717 2.456445 3.078218 3.001353 2.354225 0.000000 7.640583 6.006584 6.919782 3.368250 3.305090 2.222566 2.232710 1.103851 4.248332 5.656806 6.817176 8.117183 8.520216 9.145447 9.815412 10.367565 10.676638 3.629738 4.271007 2.800515 2.424095 2.398650 2.927201 1.782195 0.000000 3.990236 3.402845 2.735289 2.197448 2.675376 3.005141 3.000959 3.116383 1.108711 2.200625 2.950481 3.991191 4.521903 5.107187 5.895484 6.358004 6.697741 3.736833 2.583136 3.219942 4.014483 4.089430 2.799977 2.855139 4.215444 0.000000 5.122807 2.786543 3.139026 2.113801 3.401806 2.601556 3.941968 3.440740 1.106003 2.176120 2.703246 4.248202 5.115584 4.962131 6.368964 6.247821 6.861963 4.216422 3.665329 2.262826 3.527977 4.993020 4.143659 3.260810 4.418094 1.796931 0.000000 4.807742 2.123624 2.633755 2.842111 3.044983 4.295913 4.252479 4.867726 2.189159 1.112256 2.159726 3.949362 4.862916 4.764881 6.200476 6.125778 6.743437 3.680736 2.359227 4.687695 4.926572 5.103912 4.246077 5.024791 5.920318 2.458929 3.085402 0.000000 4.979430 2.646439 2.132566 4.603738 5.327732 5.860545 6.462670 6.696065 3.526283 2.172569 1.107153 2.763086 4.102162 2.842935 5.133460 4.193171 5.172502 5.936749 4.813180 5.819006 6.528971 7.416422 6.425249 6.635487 7.761458 3.928781 3.739323 2.485881 0.000000 4.945017 2.654177 2.132893 4.043281 5.153189 4.953675 6.057023 5.871343 2.821786 2.178785 1.108413 2.780103 4.098530 2.896065 5.140545 4.241530 5.201105 5.866420 4.970362 4.615661 5.710714 7.098440 6.096649 5.671127 6.886486 3.348938 2.498956 3.088214 1.807672 0.000000 6.793593 1.013759 4.299069 1.950498 2.923408 3.097984 4.290209 4.355501 2.293533 1.943527 3.181607 5.559175 6.685345 6.041721 7.977630 7.448838 8.314466 3.091177 3.098237 3.357073 3.317953 5.032094 4.857104 4.824262 5.200996 3.323074 2.679801 2.520783 3.600591 3.359375 0.000000 4.981970 4.620852 2.764126 6.311198 7.221833 7.300470 8.107998 8.071175 4.991405 4.092432 2.572239 2.181895 3.435126 1.093639 3.923373 2.173508 3.440150 7.962739 6.794610 6.965447 8.091105 9.154408 7.942322 7.743411 9.121445 5.208657 4.779419 4.583850 2.314865 2.398111 5.514866 0.000000 2.904866 8.221605 4.561794 8.587747 8.977388 9.346202 9.135660 9.272235 7.139643 6.953777 5.880367 3.448317 2.163573 3.923814 1.094164 3.441681 2.189222 10.008994 8.394622 9.144653 10.407494 10.118450 8.396874 8.521598 10.257276 6.496716 7.130919 6.975211 6.134491 6.132631 8.844985 5.017441 0.000000 5.721044 7.109133 4.652403 8.640474 9.502416 9.535434 10.227249 10.153891 7.231606 6.480793 4.955247 3.442022 3.901475 2.169653 3.438166 1.095182 2.177934 10.320326 9.022511 9.116989 10.400774 11.294836 9.905412 9.655915 11.192602 7.240928 6.946529 6.865923 4.700066 4.761041 7.991458 2.490215 4.352922 0.000000 4.967465 8.602292 5.331014 9.592931 10.244784 10.411270 10.672968 10.675576 8.102951 7.622739 6.225921 3.941068 3.427500 3.447731 2.176645 2.183499 1.094317 11.197545 9.693527 10.054205 11.405896 11.720462 10.111783 9.998594 11.695158 7.764189 7.910244 7.827535 6.199662 6.230170 9.389252 4.346534 2.520134 2.520117 0.000000 0.7581897 0.1856853 0.1589985 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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 8806 LenP2D= 27952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.51D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1170.06041209679 -1170.12361725979 -0.063205162999 -1170.33751473492 -0.213897475132 -1170.34250596530 -0.004991230372 -1170.37308120606 -0.030575240761 -1170.37394664634 -0.000865440286 -1170.37399304590 -0.000046399558 -1170.37400286140 -0.000009815495 -1170.37414625515 -0.000143393758 -1170.37414632988 -0.000000074727 -1170.37414650443 -0.000000174547 -1170.37414662274 -0.000000118311 -1170.37414663249 -0.000000009748 -1170.37414663296 -0.000000000469 -1170.37414663299 -0.000000000029 -1170.37414663300 -0.000000000010 -1170.37414663 16 1.166176484550e+03 -5.390236036121e+03 1.733246445307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.98436943e-01 5.80107489e-02 -5.18461765e-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 32 33 34 35 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031761903 0.035371028 0.008075797 0.005635889 -0.020810821 0.004540310 0.005220198 -0.002857818 0.002467607 -0.008648604 0.001117266 -0.016778510 0.003885925 -0.007078461 0.014489106 0.009292415 -0.010549044 0.010954880 -0.001916509 0.010814039 0.000693694 0.005776868 0.002604832 -0.009839394 -0.003962337 0.003770854 0.003209246 -0.008456977 -0.007527738 -0.006721104 0.006339185 0.012809059 0.008547657 0.002608159 0.010166028 -0.000313299 -0.026423248 -0.024246811 -0.007126857 0.000371873 -0.004222699 0.000488352 -0.004030480 0.007121746 -0.002016940 -0.008336033 -0.008594950 -0.002243640 -0.009654675 0.002141613 -0.003516967 -0.000673686 0.003319183 -0.001497131 -0.000247263 -0.003789252 -0.001275877 -0.002785504 -0.001130221 0.002463811 0.000984477 0.002608952 -0.003189352 0.000711054 0.000699822 0.001622576 -0.001206857 -0.000133650 -0.000813635 -0.001367375 0.000063121 -0.001028033 0.001890182 -0.000502553 -0.000194404 0.000798959 0.001894915 0.001704898 0.000255170 -0.000566453 0.005517095 -0.002732230 0.004636602 -0.007200544 0.001364994 -0.002941961 0.001603833 0.003195977 -0.004884907 -0.001362284 0.004591578 0.004092259 0.000173668 0.002161234 -0.004801058 0.000978451 0.000029112 0.002521260 -0.000233257 -0.002236310 -0.002292848 -0.000598373 -0.004197062 0.001178666 -0.001581381 0.035371028 0.007984875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1170.38988723591 -1170.39010537482 -0.000218138908 -1170.39010527685 0.000000097965 -1170.38998863969 0.000116637163 -1170.38998874790 -0.000000108213 -1170.38998896146 -0.000000213560 -1170.38998906949 -0.000000108032 -1170.38998908189 -0.000000012396 -1170.38998908232 -0.000000000430 -1170.38998908240 -0.000000000081 -1170.38998908239 0.000000000009 -1170.38998908 11 1.165546243744e+03 -5.345895344033e+03 1.711369123746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97461 1.01022 1.08906 0.92416 1.79591 1.78912 1.80246 0.22790 0.22843 0.22782 0.83553 0.74951 0.91450 0.83347 0.70112 0.97495 1.13235 0.85947 0.94270 0.92464 1.05677 1.06418 1.31654 0.28209 0.36631 0.52610 1.13231 0.85936 0.94306 0.90764 1.06607 1.11176 1.25717 0.27396 0.29466 0.42176 1.15950 0.83082 0.83438 0.76265 0.89755 1.13143 0.95322 0.07538 0.36414 0.15724 1.17437 0.81417 0.73453 0.63332 0.92560 0.82327 0.86931 0.20517 0.10076 0.12180 1.17438 0.81416 0.73611 0.62453 0.85914 0.89425 0.86321 0.17076 0.12375 0.16317 1.17433 0.81427 0.72588 0.61572 0.91020 0.89276 0.84590 0.20745 0.16008 0.09218 1.17433 0.81427 0.72704 0.61030 0.92311 0.84855 0.87776 0.23567 0.08969 0.14165 1.17434 0.81417 0.73352 0.62880 0.78506 0.94809 0.89704 0.02151 0.25562 0.12342 1.17442 0.81398 0.74158 0.55089 0.86231 0.77893 0.90876 0.04010 0.03838 0.16113 1.17443 0.81405 0.74992 0.62947 0.89554 0.74080 0.94637 0.12129 0.07279 0.20211 1.17442 0.81400 0.77566 0.24777 0.78473 0.94110 0.81846 0.02147 -0.22019 0.13823 1.17443 0.81394 0.73847 0.72386 0.87631 0.80355 0.87157 0.07731 0.00001 0.23571 1.17432 0.81417 0.74919 0.51785 0.89787 0.91841 0.82066 0.02547 0.16009 0.24853 1.17440 0.81410 0.75565 0.51300 0.87842 0.94512 0.78910 -0.00145 0.13887 0.20404 1.17441 0.81413 0.75406 0.53516 0.89655 0.92934 0.77856 0.07970 0.06798 0.20504 1.17439 0.81420 0.75306 0.52627 0.91426 0.89835 0.80036 0.15871 -0.03078 0.23398 0.51722 0.24741 0.51661 0.25817 0.51650 0.24732 0.51658 0.26472 0.51476 0.26225 0.51552 0.25130 0.51576 0.25166 0.51408 0.26577 0.51235 0.25216 0.51456 0.27169 0.51687 0.27906 0.51303 0.24747 0.51186 0.26681 0.45902 0.17245 0.51546 0.22427 0.51155 0.23469 0.51531 0.25530 0.51485 0.25170 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 33 34 35 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.046625 -0.471157 -0.267772 -0.166306 -0.402300 -0.423464 -0.438776 -0.442375 -0.381581 -0.070475 -0.346777 0.504361 -0.315157 -0.326567 -0.211228 -0.234931 -0.242788 0.235373 0.225221 0.236175 0.218699 0.222981 0.233180 0.232587 0.220147 0.235491 0.213746 0.204071 0.239501 0.221328 0.368535 0.260274 0.253766 0.229394 0.233451 0.00000 5.20618951e-01 7.76156075e-02 -5.32758842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3233 0.1973 -1.3541 1.9036 -85.8312 -115.0429 -111.6747 7.3188 3.5049 5.0216 18.3517 -10.8599 -7.4918 7.3188 3.5049 5.0216 24.1889 -95.8719 -36.1520 -8.2186 -32.8547 -33.4972 15.3660 -23.5623 -30.5012 16.0861 -6146.5350 -1568.3660 -732.6439 175.8367 -333.0334 217.9697 189.6462 -590.9432 182.4525 -1325.5369 -1238.1310 -398.6388 28.7642 -181.2839 65.4263 0 -1170.3899891 6.599E-9 6.656E-5 13.6440586,-8.0740905,-5.5699681,5.441373,2.6057961,3.7334184 C01 [X(C13H18Cl1N1O2)] 0.520619 0.0776156 -0.5327588 @ 0.000039499 0.000044841 0.000003000 0.000191607 0.000002951 -0.000031596 -0.000286407 0.000009995 -0.000080338 0.000047640 -0.000104685 0.000026059 -0.000011997 0.000044080 0.000040737 0.000078136 0.000088660 -0.000075926 -0.000005114 -0.000012051 -0.000102426 -0.000060604 -0.000041161 0.000095507 -0.000160356 -0.000044976 -0.000027107 0.000057909 0.000106008 -0.000019215 0.000031036 -0.000039288 -0.000025577 0.000330305 0.000036721 0.000105583 -0.000093941 -0.000086913 -0.000034180 -0.000005584 -0.000033009 0.000002270 0.000035169 0.000100523 -0.000010768 0.000002098 0.000040928 -0.000012042 -0.000017992 -0.000037797 -0.000008115 0.000032387 -0.000012435 0.000053080 0.000007676 -0.000015761 -0.000012639 -0.000019298 0.000006975 0.000027161 0.000023162 -0.000035223 0.000020770 -0.000019342 -0.000018069 0.000050624 0.000009827 0.000018398 0.000003359 0.000003110 0.000025147 -0.000006610 -0.000009972 -0.000034027 -0.000003097 -0.000034472 0.000025288 -0.000006816 0.000040658 0.000042739 0.000010502 0.000006209 -0.000026366 -0.000018187 0.000005228 0.000012307 0.000014265 0.000017291 0.000021849 0.000007062 -0.000206203 -0.000054137 0.000049627 -0.000008298 -0.000003339 -0.000007569 0.000006923 -0.000008104 -0.000001005 -0.000018450 0.000002397 -0.000017881 -0.000007838 -0.000022467 -0.000008512 237.5975999999999 AuxInfo=1/0/N:17,16,7,8,15,14,5,6,9,11,10,13,12,1,4,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,12.3,13.3/rA:35ClOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s3s10;s3;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000259465 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.5975999999999 0 1 AuxInfo=1/0/N:17,16,7,8,15,14,5,6,9,11,10,13,12,1,4,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,12.3,13.3/rA:35ClOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s3s10;s3;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12162.inp" -scrdir="/scratch/" chk=000259465-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259465 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000324 0.000093 0.097524 0.029163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.214359e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.5899655357 214 492 214 68 68 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 35 35 35 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 0 0 0 237.5975999999999 AuxInfo=1/0/N:17,16,7,8,15,14,5,6,9,11,10,13,12,1,4,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,12.3,13.3/rA:35ClOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s3s10;s3;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.384349 0.000000 2.957983 3.674446 0.000000 6.158073 2.666488 4.365346 0.000000 6.304873 3.580997 4.967020 1.500826 0.000000 6.923513 3.906679 5.421417 1.494462 2.348132 0.000000 6.337961 4.949579 5.642842 2.461629 1.569258 2.463231 0.000000 6.652711 5.078922 5.825992 2.439904 2.482618 1.561195 1.565065 0.000000 4.855654 2.443194 2.934856 1.497327 2.501819 2.516008 3.240727 3.181156 0.000000 4.948692 1.460613 2.403906 2.455178 3.203442 3.793079 4.356924 4.604986 1.552027 0.000000 4.424118 2.398007 1.475902 3.819166 4.660992 4.971331 5.647131 5.747639 2.573494 1.529371 0.000000 2.800405 4.846568 1.392754 5.709278 6.346552 6.673722 6.935882 7.042091 4.243938 3.718054 2.460913 0.000000 1.819581 6.064112 2.398473 6.520914 6.980977 7.385068 7.319607 7.477010 5.062282 4.791790 3.749632 1.420391 0.000000 4.115068 5.206158 2.489526 6.548402 7.348438 7.508264 8.077314 8.082788 5.124726 4.394357 2.897854 1.418708 2.438568 0.000000 2.790828 7.302322 3.702625 7.887935 8.383576 8.706934 8.689631 8.794235 6.412911 6.105207 4.924861 2.464806 1.404176 2.829775 0.000000 4.625883 6.608420 3.760026 7.914126 8.696303 8.815440 9.341631 9.319138 6.464592 5.799755 4.310149 2.455397 2.806314 1.412746 2.443142 0.000000 4.112208 7.539397 4.237069 8.509170 9.159177 9.356626 9.619930 9.643044 7.022207 6.533689 5.153217 2.846764 2.437445 2.453457 1.415763 1.411469 0.000000 7.359436 3.879020 5.878117 2.126232 1.105402 2.767797 2.211521 3.071491 3.391112 3.872157 5.393173 7.269966 7.982153 8.189040 9.384545 9.565813 10.106234 0.000000 5.724805 3.484120 4.454972 2.149723 1.102837 3.309244 2.245663 3.378181 2.595166 2.874175 4.269618 5.820382 6.413858 6.863813 7.813418 8.190935 8.612603 1.784837 0.000000 6.944495 4.038791 5.354424 2.148388 3.325366 1.102616 3.417444 2.246423 2.656569 3.958802 4.871679 6.482460 7.229369 7.199468 8.475639 8.453186 9.031254 3.807927 4.169561 0.000000 7.976867 4.266639 6.348313 2.118569 2.713695 1.106820 2.941457 2.200349 3.418006 4.470960 5.740040 7.628551 8.410143 8.393711 9.740356 9.730286 10.344522 2.679302 3.769439 1.788263 0.000000 7.274478 5.765685 6.684634 3.325484 2.215807 3.181152 1.103963 2.224493 4.287561 5.303839 6.659467 7.986705 8.341251 9.136954 9.709404 10.406313 10.669830 2.374613 2.863628 4.198930 3.332514 0.000000 5.537006 5.346104 5.310160 3.084092 2.222147 3.268240 1.103641 2.214645 3.398760 4.473700 5.597010 6.518266 6.710157 7.768027 8.049436 8.955072 9.086503 3.051368 2.428503 4.062035 3.936095 1.778714 0.000000 5.978198 5.395629 5.467320 2.948863 3.177160 2.203876 2.210964 1.104584 3.174677 4.698725 5.607189 6.557876 6.852909 7.640210 8.108585 8.787999 9.002913 3.972987 3.861717 2.456445 3.078218 3.001353 2.354224 0.000000 7.640582 6.006585 6.919782 3.368250 3.305090 2.222566 2.232710 1.103851 4.248332 5.656807 6.817176 8.117183 8.520216 9.145446 9.815412 10.367565 10.676638 3.629738 4.271007 2.800515 2.424096 2.398650 2.927201 1.782195 0.000000 3.990236 3.402845 2.735289 2.197449 2.675376 3.005141 3.000959 3.116383 1.108711 2.200626 2.950481 3.991191 4.521902 5.107187 5.895484 6.358004 6.697741 3.736833 2.583136 3.219941 4.014482 4.089431 2.799976 2.855138 4.215444 0.000000 5.122807 2.786543 3.139026 2.113802 3.401806 2.601556 3.941969 3.440740 1.106002 2.176120 2.703245 4.248202 5.115583 4.962131 6.368964 6.247820 6.861963 4.216423 3.665329 2.262826 3.527977 4.993021 4.143658 3.260810 4.418094 1.796931 0.000000 4.807742 2.123625 2.633755 2.842112 3.044983 4.295913 4.252479 4.867726 2.189160 1.112256 2.159725 3.949362 4.862915 4.764880 6.200476 6.125777 6.743437 3.680736 2.359227 4.687695 4.926572 5.103913 4.246077 5.024791 5.920319 2.458929 3.085402 0.000000 4.979429 2.646439 2.132566 4.603738 5.327732 5.860544 6.462670 6.696065 3.526283 2.172569 1.107153 2.763086 4.102161 2.842934 5.133461 4.193171 5.172502 5.936749 4.813180 5.819006 6.528970 7.416422 6.425248 6.635487 7.761457 3.928781 3.739322 2.485880 0.000000 4.945017 2.654177 2.132893 4.043281 5.153188 4.953675 6.057022 5.871343 2.821786 2.178785 1.108413 2.780103 4.098530 2.896064 5.140545 4.241530 5.201106 5.866420 4.970362 4.615660 5.710713 7.098441 6.096649 5.671127 6.886486 3.348938 2.498955 3.088213 1.807672 0.000000 6.793593 1.013758 4.299069 1.950498 2.923409 3.097984 4.290209 4.355501 2.293534 1.943527 3.181606 5.559174 6.685345 6.041720 7.977630 7.448837 8.314466 3.091178 3.098238 3.357073 3.317953 5.032095 4.857104 4.824263 5.200997 3.323074 2.679801 2.520783 3.600590 3.359374 0.000000 4.981970 4.620853 2.764126 6.311199 7.221834 7.300471 8.107998 8.071175 4.991406 4.092433 2.572240 2.181896 3.435126 1.093639 3.923373 2.173507 3.440150 7.962740 6.794611 6.965447 8.091105 9.154410 7.942322 7.743411 9.121446 5.208657 4.779419 4.583850 2.314866 2.398112 5.514866 0.000000 2.904867 8.221605 4.561794 8.587748 8.977389 9.346202 9.135661 9.272235 7.139644 6.953778 5.880368 3.448318 2.163573 3.923815 1.094164 3.441682 2.189223 10.008995 8.394623 9.144653 10.407494 10.118451 8.396875 8.521598 10.257277 6.496717 7.130920 6.975211 6.134492 6.132632 8.844986 5.017442 0.000000 5.721044 7.109133 4.652403 8.640474 9.502416 9.535435 10.227248 10.153891 7.231605 6.480793 4.955247 3.442022 3.901475 2.169653 3.438165 1.095182 2.177934 10.320327 9.022512 9.116988 10.400773 11.294836 9.905411 9.655914 11.192602 7.240928 6.946529 6.865922 4.700066 4.761041 7.991458 2.490215 4.352922 0.000000 4.967465 8.602292 5.331014 9.592931 10.244784 10.411270 10.672967 10.675576 8.102950 7.622739 6.225921 3.941068 3.427500 3.447732 2.176644 2.183499 1.094317 11.197545 9.693527 10.054204 11.405895 11.720462 10.111782 9.998593 11.695158 7.764188 7.910243 7.827534 6.199662 6.230170 9.389252 4.346533 2.520133 2.520117 0.000000 C13H18ClNO2 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 0 0 0 237.5975999999999 AuxInfo=1/0/N:17,16,7,8,15,14,5,6,9,11,10,13,12,1,4,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,12.3,13.3/rA:35ClOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s3s10;s3;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7581897 0.1856853 0.1589985 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= 10153 NPrTT= 50496 LenC2= 8806 LenP2D= 27952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.51D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1170.10203365695 -1170.15288138222 -0.050847725270 -1170.34844358663 -0.195562204408 -1170.35773812505 -0.009294538423 -1170.38877460999 -0.031036484934 -1170.38973367056 -0.000959060575 -1170.38979670434 -0.000063033780 -1170.38980915989 -0.000012455549 -1170.38998122999 -0.000172070097 -1170.38998102855 0.000000201441 -1170.38998153234 -0.000000503792 -1170.38998163574 -0.000000103397 -1170.38998164497 -0.000000009232 -1170.38998164571 -0.000000000738 -1170.38998164578 -0.000000000074 -1170.38998164580 -0.000000000024 -1170.38998165 16 1.165546308350e+03 -5.345895483611e+03 1.711369228080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605958. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 2.84D+02 8.89D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 8.79D+01 1.89D+00. 105 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 5.32D-01 1.00D-01. 105 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 2.65D-04 1.37D-03. 60 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 3.06D-08 1.69D-05. 7 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 3.57D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 8.55D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.387 -9.751 166.570 11.035 -6.481 105.586 327.052 -14.704 310.611 29.714 -20.225 170.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2080.800S 2018-02-21T02:50:56.000+01:00 -100.69863 -18.79994 -18.73559 -14.00780 -9.97912 -9.96328 -9.95520 -9.94745 -9.92602 -9.92467 -9.92412 -9.91986 -9.91651 -9.91614 -9.91207 -9.90014 -9.89999 -9.17750 -7.00347 -6.98958 -6.98895 -0.97929 -0.91418 -0.85293 -0.80461 -0.75797 -0.71690 -0.69917 -0.67776 -0.66048 -0.65857 -0.62580 -0.57001 -0.54379 -0.53728 -0.52700 -0.50962 -0.49102 -0.45420 -0.44713 -0.44160 -0.43280 -0.42466 -0.41833 -0.40678 -0.39445 -0.38570 -0.38356 -0.37954 -0.35916 -0.35410 -0.34510 -0.33841 -0.32826 -0.31860 -0.31322 -0.30769 -0.30630 -0.29129 -0.28714 -0.28464 -0.28429 -0.26695 -0.26032 -0.22610 -0.20555 -0.19825 -0.18905 -0.04653 -0.03544 -0.01521 0.03676 0.06392 0.08349 0.08663 0.09400 0.09488 0.09616 0.10067 0.11102 0.11417 0.12015 0.12843 0.13456 0.13554 0.14290 0.14586 0.15264 0.15685 0.16205 0.17417 0.18093 0.18767 0.19372 0.19480 0.20658 0.21385 0.22548 0.23036 0.23693 0.24886 0.25265 0.25788 0.26573 0.26738 0.27266 0.28190 0.28805 0.29436 0.30372 0.30535 0.32222 0.32974 0.33341 0.34459 0.35422 0.35534 0.35645 0.36079 0.37092 0.37761 0.38621 0.38997 0.39561 0.40086 0.40475 0.41117 0.41344 0.41975 0.42779 0.43163 0.44139 0.45451 0.46007 0.47211 0.48124 0.50774 0.51374 0.53455 0.55227 0.57546 0.58311 0.60045 0.60650 0.62602 0.63429 0.67412 0.68726 0.69226 0.73238 0.73499 0.75791 0.78353 0.79526 0.81944 0.85205 0.87265 0.87798 0.88188 0.91108 0.91663 0.93493 0.94195 0.95546 0.97155 0.97965 0.98936 1.00845 1.02633 1.03009 1.03799 1.05028 1.07174 1.09744 1.10038 1.11858 1.13294 1.14008 1.14729 1.17561 1.18101 1.19998 1.23391 1.25425 1.27946 1.28713 1.33931 1.40875 1.45805 1.48143 1.50978 1.73414 1.80290 5.88233 5.91651 5.91718 8.83048 22.25855 22.45876 22.50669 22.51924 22.56411 22.58140 22.59278 22.61998 22.63522 22.65390 22.66279 22.67003 22.76466 31.51729 41.54458 41.56087 217.73307 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 33 34 35 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.046636 -0.471173 -0.267820 -0.166100 -0.402301 -0.423672 -0.438678 -0.442396 -0.381644 -0.070563 -0.346656 0.504433 -0.315255 -0.326621 -0.211185 -0.234905 -0.242717 0.235336 0.225214 0.236209 0.218759 0.222951 0.233136 0.232601 0.220153 0.235506 0.213763 0.204107 0.239482 0.221294 0.368540 0.260274 0.253765 0.229393 0.233406 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C C C C C C C C C -0.046636 -0.102633 -0.267820 -0.166100 0.058249 0.031296 0.017409 0.010358 0.067624 0.133545 0.114120 0.504433 -0.315255 -0.066347 0.042580 -0.005512 -0.009311 0.00000 -4.06923300e-01 2.69813670e-01 5.68049884e-01 2.07386695e+02 -9.75146518e+00 1.66570248e+02 1.10353601e+01 -6.48142682e+00 1.05586251e+02 -26.1155 -2.3311 -0.0018 0.0006 0.0011 5.2544 10.2983 24.1601 29.1073 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 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|A|A|A|A|A|A|A|A|A -24.6049 23.9806 28.8588 47.0747 75.2983 85.4876 98.6598 137.0234 151.4134 191.3447 194.3710 213.7375 261.3549 334.9693 362.4719 385.2320 389.5224 440.0384 457.2019 505.6034 521.5424 540.7570 590.0822 627.0558 661.1879 672.4765 709.0851 725.8085 750.9497 768.7204 800.2049 822.8140 837.7867 841.7032 866.1730 881.8733 916.2176 924.4717 936.6302 940.8087 969.2162 974.9252 1018.0556 1020.9360 1038.6490 1041.9034 1055.0781 1062.4174 1072.7118 1099.9792 1128.5285 1130.7654 1171.4614 1176.0306 1180.6281 1213.9373 1219.9696 1236.6943 1243.8302 1258.3263 1266.6687 1286.2098 1290.7349 1298.3633 1302.2788 1314.3245 1317.0060 1338.4944 1355.1657 1380.9156 1428.4355 1431.0591 1453.6474 1465.6072 1466.2476 1473.3168 1477.3448 1482.0369 1488.5947 1574.9368 1605.0778 2941.1709 2971.9172 2975.0618 2994.5739 3004.0031 3009.2416 3023.8967 3045.2041 3051.6430 3060.0889 3075.7915 3082.2651 3095.1713 3139.0725 3154.3524 3166.4687 3177.5309 3182.6597 2.0796 6.3353 4.9981 2.7560 4.7754 3.5854 3.9923 3.0914 5.5758 4.0715 6.1736 3.5712 5.5328 3.9940 3.8777 2.6114 3.7406 3.2253 2.4397 3.8571 4.3159 3.8406 6.6766 2.3310 2.7946 5.0586 3.4960 1.0975 1.2825 1.8524 5.8420 2.2600 1.5692 1.6374 2.6365 3.2673 2.3681 1.4052 1.6643 1.5986 1.3117 8.2956 2.7403 7.3409 2.4579 2.0945 2.9868 2.0880 1.8523 2.3778 1.7371 1.6142 1.0665 1.3012 1.2542 1.3659 1.1874 2.6080 1.3361 1.3629 1.5788 1.2936 1.1154 1.1689 1.3084 1.4999 1.2043 1.2884 1.4408 5.3427 2.1755 1.8033 1.0906 1.9333 1.0834 1.0832 1.0908 1.2724 1.0949 6.3559 7.2124 1.0833 1.0598 1.0561 1.0647 1.0627 1.0600 1.0644 1.1065 1.1040 1.1021 1.1011 1.1030 1.1059 1.0856 1.0899 1.0941 1.1004 1.0632 0.0007 0.0021 0.0025 0.0036 0.0160 0.0154 0.0229 0.0342 0.0753 0.0878 0.1374 0.0961 0.2227 0.2640 0.3002 0.2283 0.3344 0.3680 0.3005 0.5809 0.6917 0.6617 1.3697 0.5400 0.7198 1.3478 1.0357 0.3407 0.4261 0.6449 2.2040 0.9015 0.6489 0.6835 1.1654 1.4971 1.1712 0.7076 0.8603 0.8337 0.7260 4.6456 1.6734 4.5081 1.5623 1.3396 1.9589 1.3886 1.2558 1.6951 1.3034 1.2161 0.8623 1.0603 1.0300 1.1859 1.0412 2.3501 1.2179 1.2715 1.4924 1.2609 1.0948 1.1610 1.3074 1.5266 1.2307 1.3599 1.5589 6.0027 2.6154 2.1759 1.3578 2.4467 1.3723 1.3853 1.4027 1.6466 1.4294 9.2887 10.9476 5.5215 5.5151 5.5074 5.6252 5.6504 5.6555 5.7344 6.0454 6.0574 6.0807 6.1373 6.1743 6.2421 6.3029 6.3896 6.4633 6.5459 6.3452 0.0905 1.7124 0.9611 0.5047 0.3073 0.7606 2.3407 3.6506 1.9348 5.3297 2.8379 2.4087 0.1583 5.2283 4.5519 0.8556 0.6691 5.6169 5.0425 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