Gaussian 09 GINC-KIMIK2131 CBGUSER 000059396 EM64L-G09RevD.01 27-May-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 295.6583999999998 0 1 AuxInfo=1/0/N:16,14,21,22,13,12,11,10,19,9,20,7,5,6,17,18,8,15,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:33ClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s2s3s6;s6;s5;s7;s7;s9s11;s10;s2s4;s12s14;s15;s1s17;s17;s18;s19;s20s21;s9;s10;s11;s12;s13;s14;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2625.inp" -scrdir="/scratch/" chk=000059396.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 000059396 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 18 8 15 4 8 15 6 7 10 8 9 11 12 13 23 14 24 13 25 16 26 27 16 28 17 29 18 19 20 21 30 22 31 22 32 33 1.7297 1.3543 1.3612 1.3825 1.3024 1.3127 1.4044 1.4153 1.4043 1.4495 1.3953 1.4045 1.4044 1.3918 1.0877 1.3952 1.0873 1.3952 1.088 1.3952 1.0881 1.0862 1.3917 1.0862 1.4339 1.0861 1.4015 1.4008 1.395 1.3948 1.0878 1.3949 1.0871 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 3 6 6 7 5 5 8 5 5 11 2 2 3 6 6 13 5 5 14 7 7 13 7 7 16 9 9 11 10 10 16 2 2 4 12 12 14 15 15 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 8 15 7 10 10 8 9 9 11 12 12 3 6 6 13 23 23 14 24 24 13 25 25 16 26 26 11 27 27 16 28 28 4 17 17 14 29 29 18 19 19 17 20 20 21 30 30 22 31 31 22 32 32 21 33 33 100.4639 105.3716 105.8944 119.2633 121.4597 119.277 122.4006 120.6931 116.9063 119.2789 119.2744 121.4467 114.7014 115.3567 129.9419 120.037 121.0407 118.9223 120.6786 121.9226 117.3988 120.6866 120.5277 118.7856 120.6834 120.533 118.7837 120.041 120.0185 119.9404 120.0502 119.9689 119.981 113.5686 115.9508 130.4807 120.0364 119.9496 120.014 122.2771 118.6087 119.1142 121.5659 118.004 120.4302 120.4521 121.4841 118.0613 120.0056 120.9638 119.0306 120.0103 120.0241 119.9654 119.9876 120.0129 119.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 4 4 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 9 9 5 5 8 8 5 5 12 12 5 5 11 11 6 6 23 23 5 5 24 24 7 7 25 25 7 7 26 26 10 10 28 28 2 2 4 4 15 15 19 19 15 15 18 18 1 1 17 17 17 17 30 30 18 18 31 31 19 19 32 32 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 15 15 4 8 8 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 6 4 17 15 2 6 2 17 8 9 8 9 11 12 11 12 14 24 14 24 2 3 2 3 13 23 13 23 13 25 13 25 16 26 16 26 11 27 11 27 16 28 16 28 9 27 9 27 14 29 14 29 12 29 12 29 18 19 18 19 1 20 1 20 21 30 21 30 22 31 22 31 22 32 22 32 21 33 21 33 20 33 20 33 -0.0079 -179.9792 -0.0086 179.9494 -0.0236 0.0201 179.9862 0.0205 -179.9299 179.968 -0.0146 -0.0245 179.9929 -0.0104 -179.9896 179.9823 0.003 -179.9966 -0.0251 0.0109 179.9824 89.9819 -89.984 -90.0348 89.9992 0.0337 -179.9923 -179.9499 0.0242 0.0167 -179.9909 179.9954 -0.0121 -0.0174 179.9915 -179.9962 0.0127 -0.0273 179.986 179.9981 0.0114 -0.0107 179.9825 -179.9834 0.0098 0.0021 179.9889 -179.9904 -0.0037 0.0179 -179.9879 -179.9908 0.0034 -0.0038 -179.998 -179.9969 0.0089 150.1024 -29.9479 -29.9483 150.0015 -0.0393 179.9491 -179.9888 -0.0004 -179.9567 -0.5389 -0.0054 179.4125 179.9923 0.0028 0.0035 -179.9861 0.008 179.8681 -179.4295 0.4306 -0.0009 -179.9694 179.9889 0.0203 -0.0048 179.9637 -179.865 0.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 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= 12561 NPrTT= 64755 LenC2= 10614 LenP2D= 34059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.20D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00299 0.01793 0.01899 0.01947 0.01991 0.02005 0.02047 0.02073 0.02085 0.02090 0.02095 0.02101 0.02116 0.02132 0.02140 0.02153 0.02155 0.02156 0.02161 0.02163 0.02167 0.02168 0.02173 0.02179 0.02190 0.02258 0.02370 0.04208 0.04496 0.14857 0.15557 0.15791 0.15982 0.15999 0.16000 0.16001 0.16002 0.16014 0.16015 0.16088 0.18294 0.21833 0.21995 0.22106 0.22416 0.22649 0.22837 0.23587 0.24281 0.24649 0.24971 0.25322 0.25852 0.27916 0.31144 0.32166 0.34759 0.35033 0.35049 0.35127 0.35172 0.35243 0.35255 0.35260 0.35272 0.35295 0.35472 0.35741 0.38683 0.39593 0.39998 0.41775 0.42020 0.42935 0.43077 0.43809 0.44813 0.45187 0.45629 0.45759 0.45958 0.45984 0.46433 0.46507 0.46777 0.47093 0.48906 0.50165 0.54048 0.56379 0.58515 0.62292 RFO step: Lambda=-9.98168761D-08. 1 2 3 0.00170886 0.00000254 0.00000000 0.00000095 0.00000005 0.00000005 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.42529 2.67491 2.70413 2.69863 2.54384 2.53088 2.74425 2.74830 2.71439 2.76578 2.66823 2.70615 2.71113 2.68237 2.06769 2.64153 2.06086 2.63885 2.07182 2.63479 2.07203 2.06834 2.69990 2.07056 2.75957 2.06958 2.69106 2.69988 2.66337 2.65607 2.06653 2.66626 2.06660 2.67283 2.06827 2.06875 1.80310 1.87774 1.87228 2.05640 2.17175 2.05495 2.18108 2.09320 2.00888 2.09761 2.08879 2.09677 1.93544 2.14240 2.20516 2.11888 2.06420 2.10010 2.11423 2.08393 2.08502 2.10648 2.07263 2.10407 2.11235 2.06780 2.10303 2.09370 2.08453 2.10494 2.11012 2.08716 2.08590 1.93621 2.03846 2.30826 2.08585 2.10339 2.09393 2.16837 2.06675 2.04806 2.13304 2.03198 2.11809 2.12179 2.06423 2.09710 2.09629 2.07982 2.10708 2.09234 2.09068 2.10015 2.08980 2.08776 2.10563 -0.00191 3.12041 -0.00023 -3.12048 -0.00328 0.00322 -3.11824 0.00212 3.11798 -3.13426 0.01423 0.02141 -3.11330 -0.00692 -3.14143 3.12156 -0.01295 3.13605 -0.00126 0.00851 -3.12879 0.20543 -2.95853 -2.94276 0.17647 -0.01028 3.13543 3.13755 0.00007 -0.00472 3.13930 3.12976 -0.00941 0.00719 -3.13912 -3.12733 0.00956 -0.00162 -3.13741 3.13578 -0.00002 0.00193 -3.13681 3.13923 0.00049 0.00914 -3.13832 -3.13492 0.00080 0.00342 3.13944 -3.13337 0.00265 -0.00810 3.13903 3.13065 -0.00541 -2.93866 0.20631 0.22986 -2.90834 0.01848 -3.13693 -3.12646 0.00131 3.13773 0.00755 -0.00071 -3.13089 3.12813 -0.01077 -0.00041 -3.13931 -0.00080 -3.13729 3.12917 -0.00732 -0.00114 3.14030 3.13772 -0.00402 0.00174 -3.13971 3.13820 -0.00325 -0.00001 0.00005 -0.00005 0.00002 0.00010 0.00004 -0.00006 -0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00006 0.00004 -0.00009 0.00001 0.00007 -0.00001 -0.00002 0.00004 -0.00002 -0.00005 0.00007 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00010 -0.00007 -0.00006 -0.00006 0.00004 0.00008 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00004 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00008 -0.00005 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00007 0.00001 -0.00004 0.00003 -0.00013 0.00002 0.00010 -0.00003 -0.00003 0.00005 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00002 0.00011 -0.00018 0.00007 0.00012 -0.00002 -0.00010 0.00000 -0.00003 0.00003 0.00005 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00008 -0.00014 0.00009 -0.00003 -0.00004 -0.00010 0.00017 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00157 0.00158 0.00158 0.00159 0.00008 -0.00002 0.00007 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00009 -0.00008 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00005 0.00004 0.00005 0.00004 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00090 -0.00095 -0.00118 -0.00124 0.00010 -0.00002 0.00015 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00011 -0.00011 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00005 0.00004 -0.00002 0.00019 -0.00005 0.00015 0.00003 0.00002 -0.00007 -0.00004 -0.00003 -0.00009 0.00002 0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00005 0.00006 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00005 -0.00006 0.00007 0.00004 -0.00013 0.00009 -0.00021 0.00004 0.00017 -0.00005 -0.00006 0.00011 -0.00002 -0.00021 0.00022 -0.00008 -0.00001 0.00008 -0.00004 -0.00008 0.00012 0.00002 -0.00007 0.00005 -0.00001 -0.00003 0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00002 0.00003 0.00001 -0.00005 -0.00004 0.00006 -0.00002 -0.00007 0.00007 0.00000 0.00002 -0.00008 0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00003 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0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00017 0.00012 -0.00034 0.00006 0.00027 -0.00007 -0.00008 0.00016 -0.00002 -0.00024 0.00025 -0.00009 -0.00001 0.00011 -0.00005 -0.00009 0.00014 0.00002 -0.00007 0.00005 0.00000 -0.00003 0.00004 0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00004 0.00001 -0.00004 0.00004 0.00004 -0.00001 -0.00003 0.00007 -0.00012 0.00005 0.00005 0.00005 -0.00010 0.00003 -0.00011 0.00009 0.00006 -0.00004 -0.00001 -0.00005 0.00003 0.00002 0.00003 -0.00006 0.00003 0.00001 -0.00053 -0.00019 -0.00084 -0.00027 0.00016 0.00073 0.00029 0.00106 0.00022 0.00026 0.00027 0.00031 -0.00020 -0.00007 -0.00025 -0.00012 -0.00002 -0.00002 0.00003 0.00003 0.00310 0.00246 0.00306 0.00243 -0.00011 -0.00008 -0.00008 -0.00005 -0.00001 -0.00001 -0.00014 -0.00015 0.00012 0.00016 0.00025 0.00029 -0.00010 -0.00007 -0.00013 -0.00010 0.00007 0.00015 0.00007 0.00015 0.00016 0.00013 0.00017 0.00013 -0.00002 0.00002 -0.00006 -0.00003 -0.00008 -0.00011 -0.00015 -0.00019 -0.00183 -0.00192 -0.00265 -0.00274 -0.00007 -0.00012 0.00002 -0.00003 0.00009 0.00017 0.00000 0.00009 -0.00004 -0.00003 0.00001 0.00002 0.00004 -0.00007 -0.00005 -0.00016 0.00004 0.00001 0.00003 0.00000 -0.00006 -0.00003 0.00005 0.00009 3.42517 2.67503 2.70402 2.69872 2.54391 2.53098 2.74415 2.74829 2.71435 2.76571 2.66823 2.70618 2.71115 2.68243 2.06769 2.64151 2.06093 2.63886 2.07183 2.63481 2.07204 2.06835 2.69994 2.07056 2.75959 2.06958 2.69109 2.69988 2.66340 2.65608 2.06653 2.66626 2.06661 2.67281 2.06826 2.06876 1.80314 1.87771 1.87228 2.05645 2.17158 2.05507 2.18075 2.09326 2.00916 2.09754 2.08870 2.09692 1.93542 2.14215 2.20542 2.11879 2.06418 2.10021 2.11418 2.08383 2.08516 2.10650 2.07256 2.10412 2.11234 2.06777 2.10307 2.09373 2.08451 2.10493 2.11010 2.08715 2.08594 1.93622 2.03843 2.30830 2.08589 2.10338 2.09390 2.16844 2.06663 2.04811 2.13309 2.03203 2.11799 2.12182 2.06412 2.09719 2.09634 2.07978 2.10706 2.09229 2.09072 2.10017 2.08982 2.08770 2.10566 -0.00190 3.11987 -0.00042 -3.12132 -0.00355 0.00338 -3.11751 0.00241 3.11904 -3.13403 0.01449 0.02168 -3.11299 -0.00712 -3.14150 3.12131 -0.01307 3.13603 -0.00128 0.00854 -3.12876 0.20853 -2.95606 -2.93969 0.17890 -0.01039 3.13534 3.13747 0.00002 -0.00473 3.13929 3.12962 -0.00955 0.00730 -3.13896 -3.12708 0.00985 -0.00172 -3.13748 3.13564 -0.00012 0.00200 -3.13666 3.13930 0.00064 0.00931 -3.13819 -3.13475 0.00094 0.00340 3.13946 -3.13344 0.00262 -0.00817 3.13892 3.13049 -0.00560 -2.94050 0.20439 0.22721 -2.91108 0.01841 -3.13704 -3.12645 0.00128 3.13782 0.00773 -0.00070 -3.13080 3.12810 -0.01080 -0.00040 -3.13930 -0.00076 -3.13737 3.12912 -0.00749 -0.00111 3.14031 3.13775 -0.00402 0.00168 -3.13974 3.13825 -0.00316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.009121 0.001708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.456509e-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 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 18 8 15 4 8 15 6 7 10 8 9 11 12 13 23 14 24 13 25 16 26 27 16 28 17 29 18 19 20 21 30 22 31 22 32 33 1.8126 1.4155 1.431 1.4281 1.3461 1.3393 1.4522 1.4543 1.4364 1.4636 1.412 1.432 1.4347 1.4195 1.0942 1.3978 1.0906 1.3964 1.0964 1.3943 1.0965 1.0945 1.4287 1.0957 1.4603 1.0952 1.424 1.4287 1.4094 1.4055 1.0936 1.4109 1.0936 1.4144 1.0945 1.0947 -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 = -0.0001|-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 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 8 4 3 6 6 7 5 5 8 5 5 11 2 2 3 6 6 13 5 5 14 7 7 13 7 7 16 9 9 11 10 10 16 2 2 4 12 12 14 15 15 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 8 15 7 10 10 8 9 9 11 12 12 3 6 6 13 23 23 14 24 24 13 25 25 16 26 26 11 27 27 16 28 28 4 17 17 14 29 29 18 19 19 17 20 20 21 30 30 22 31 31 22 32 32 21 33 33 103.3101 107.5867 107.2737 117.823 124.4321 117.7402 124.9669 119.9316 115.1004 120.1842 119.6787 120.1358 110.8927 122.7503 126.3466 121.4028 118.2697 120.3271 121.1363 119.4001 119.4631 120.6926 118.7527 120.5546 121.0287 118.4761 120.4947 119.9601 119.4349 120.6041 120.9012 119.5855 119.513 110.9365 116.7954 132.2534 119.5103 120.5153 119.9736 124.2382 118.4163 117.3452 122.2142 116.4237 121.3577 121.5699 118.2719 120.155 120.1083 119.1649 120.7266 119.8822 119.7874 120.3297 119.7366 119.6198 120.6436 -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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 8 4 4 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 9 9 5 5 8 8 5 5 12 12 5 5 11 11 6 6 23 23 5 5 24 24 7 7 25 25 7 7 26 26 10 10 28 28 2 2 4 4 15 15 19 19 15 15 18 18 1 1 17 17 17 17 30 30 18 18 31 31 19 19 32 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 15 15 4 8 8 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 6 4 17 15 2 6 2 17 8 9 8 9 11 12 11 12 14 24 14 24 2 3 2 3 13 23 13 23 13 25 13 25 16 26 16 26 11 27 11 27 16 28 16 28 9 27 9 27 14 29 14 29 12 29 12 29 18 19 18 19 1 20 1 20 21 30 21 30 22 31 22 31 22 32 22 32 21 33 21 33 20 33 20 -0.1093 178.7861 -0.0133 -178.7904 -0.188 0.1846 -178.662 0.1217 178.6468 -179.5797 0.815 1.2266 -178.3787 -0.3964 -179.9905 178.8522 -0.7419 179.6822 -0.0719 0.4878 -179.2663 11.7703 -169.511 -168.6075 10.1112 -0.589 179.6468 179.7682 0.0041 -0.2703 179.8687 179.322 -0.539 0.4117 -179.8581 -179.1827 0.5476 -0.0926 -179.7602 179.6668 -0.0009 0.1107 -179.726 179.8647 0.028 0.5238 -179.8124 -179.6176 0.0461 0.1957 179.8765 -179.5291 0.1517 -0.464 179.8534 179.3728 -0.3097 -168.3731 11.8209 13.1701 -166.6358 1.0589 -179.7328 -179.1332 0.0751 179.779 0.4328 -0.0405 -179.3866 179.2288 -0.6174 -0.0232 -179.8694 -0.046 -179.7536 179.288 -0.4196 -0.0655 179.9261 179.7782 -0.2301 0.0995 -179.8921 179.8055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.6583999999998 AuxInfo=1/0/N:16,14,21,22,13,12,11,10,19,9,20,7,5,6,17,18,8,15,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:33ClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s2s3s6;s6;s5;s7;s7;s9s11;s10;s2s4;s12s14;s15;s1s17;s17;s18;s19;s20s21;s9;s10;s11;s12;s13;s14;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.343006 0.000000 4.257307 2.237067 0.000000 2.986157 2.237144 1.382464 0.000000 7.293396 3.262338 3.410770 4.476161 0.000000 6.233177 2.369949 2.494265 3.568202 1.404448 0.000000 8.607101 4.508513 4.694474 5.830523 1.415253 2.432824 0.000000 4.833085 1.354296 1.302380 2.135872 2.501062 1.449531 3.781300 0.000000 6.713464 3.182483 3.324831 4.376498 2.433057 1.395274 2.808675 2.424545 0.000000 7.290559 3.487136 3.582764 4.436457 1.404309 2.450147 2.432875 2.914182 3.724105 0.000000 8.945030 4.969856 5.169493 6.343343 2.433033 2.788649 1.404464 4.236754 2.414065 3.712168 0.000000 9.711511 5.589495 5.773973 6.869378 2.432893 3.712058 1.404367 4.933682 4.212972 2.788731 2.450055 0.000000 8.100253 4.433161 4.613718 5.734232 2.808833 2.414116 2.432894 3.713278 1.391786 4.213070 1.395160 3.723911 0.000000 8.571433 4.808611 4.918389 5.740740 2.432672 3.723916 2.808474 4.309341 4.865671 1.395170 4.212867 2.413991 5.060730 0.000000 3.083776 1.361158 2.151369 1.312700 4.354043 3.457242 5.688485 2.087212 4.257451 4.341277 6.193540 6.727105 5.595181 5.640685 0.000000 9.695985 5.713718 5.867139 6.832570 2.808595 4.212969 2.432813 5.145933 5.060856 2.414124 3.723949 1.395210 4.865652 1.391716 6.707958 0.000000 2.737510 2.370025 3.568417 2.494633 5.530918 4.709383 6.829667 3.444354 5.435136 5.414286 7.335667 7.806911 6.732747 6.611605 1.433906 7.713670 0.000000 1.729677 3.624037 4.374265 3.091769 6.804312 5.880454 8.114247 4.537864 6.486420 6.703901 8.549183 9.135143 7.829058 7.915415 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6.022581 5.052585 7.737791 7.793068 7.346110 6.161165 1.460301 7.468027 0.000000 1.812585 3.796260 4.530201 3.177208 6.853086 6.187727 8.302342 4.777589 7.154571 6.436535 9.023551 9.178138 8.527103 7.533409 2.549592 8.854773 1.424045 0.000000 4.139557 2.797548 4.631818 3.772480 5.475735 5.272107 6.887031 4.177307 6.516028 4.712945 7.869490 7.502044 7.714382 5.587126 2.481811 6.959286 1.428713 2.436857 0.000000 2.746913 4.923377 5.910910 4.577157 7.924590 7.407321 9.376087 6.047444 8.453743 7.323573 10.203069 10.129661 9.799400 8.274217 3.832326 9.654625 2.470456 1.409397 2.814509 0.000000 4.629942 4.197962 5.987236 5.008314 6.763182 6.656927 8.143384 5.581877 7.916491 5.860326 9.192622 8.633487 9.096262 6.544885 3.786331 7.945108 2.473738 2.819505 1.405532 2.443550 0.000000 4.078627 5.087983 6.530962 5.337054 7.890138 7.612317 9.310394 6.386820 8.791081 7.081628 10.282613 9.891461 10.056406 7.846279 4.317210 9.254324 2.858214 2.443801 2.440688 1.410924 1.414402 0.000000 6.898957 3.979352 2.469023 3.877353 3.462067 2.157383 3.930419 2.576571 1.094174 4.706556 3.430160 5.365033 2.186439 5.921320 4.536638 6.206206 5.985845 6.966924 6.688840 8.324321 8.089746 8.821660 0.000000 6.530234 2.151348 4.061826 4.385278 2.188729 2.803830 3.467116 2.794057 4.202471 1.090559 4.682172 3.923826 4.972342 2.154735 3.475194 3.442478 4.041469 5.414979 3.660930 6.254682 4.810722 6.006646 4.907603 0.000000 10.568187 6.360243 6.225704 7.543356 3.487188 3.948850 2.182471 5.406433 3.437353 4.655538 1.096360 2.694256 2.169921 4.886283 7.588504 4.084906 8.820120 10.115099 8.906103 11.283489 10.207925 11.329570 4.343917 5.622005 0.000000 11.060199 6.506724 7.172650 8.260113 3.482878 4.669305 2.181875 6.024704 4.883828 3.929844 2.690488 1.096470 4.082950 3.440073 7.908408 2.167444 8.867110 10.249979 8.589230 11.218062 9.717327 10.982621 5.960883 5.020265 2.433951 0.000000 9.371438 5.905076 4.901806 6.321363 3.970968 3.451240 3.454140 4.603792 2.177109 5.405429 2.168912 4.650925 1.094518 6.199637 6.787988 5.892379 8.193751 9.306458 8.656664 10.618623 10.049536 10.956377 2.509837 6.051512 2.510985 4.783165 0.000000 8.813898 4.611048 6.473368 6.858786 3.457315 4.711849 3.933252 5.160086 5.928080 2.160292 5.365073 3.427221 6.204332 1.095693 5.888575 2.187268 6.192095 7.512983 5.416597 8.084435 6.177760 7.501347 6.854221 2.475213 5.962722 4.341830 7.279450 0.000000 10.856660 6.348051 7.725354 8.476056 3.969386 5.420128 3.457868 6.411156 6.204501 3.445386 4.649010 2.166584 5.891354 2.191829 7.754871 1.095174 8.347578 9.723716 7.722530 10.436355 8.595330 9.932548 7.281265 4.337736 4.782263 2.506779 6.811928 2.515647 0.000000 5.009358 2.385822 4.518304 3.978866 4.634410 4.636267 5.995145 3.773696 5.947984 3.778554 7.053491 6.522484 7.036259 4.587167 2.661081 5.943478 2.171905 3.424652 1.093563 3.908013 2.171551 3.433705 6.274733 2.772982 8.054486 7.602746 8.025407 4.434627 6.693341 0.000000 2.829037 5.900148 6.656128 5.264253 8.928319 8.338276 10.382073 6.939234 9.318505 8.369646 11.162236 11.170681 10.691041 9.336220 4.710838 10.715611 3.451624 2.164391 3.908013 1.093595 3.440454 2.182522 9.105692 7.303049 12.249937 12.257076 11.467291 9.144113 11.502049 5.001485 0.000000 5.724298 4.805910 6.783051 5.927676 7.032161 7.130419 8.334503 6.212982 8.443878 5.982989 9.478717 8.656310 9.528130 6.452324 4.649883 7.833903 3.459994 3.913960 2.168372 3.438102 1.094481 2.182168 8.728120 4.996433 10.443369 9.718112 10.521999 5.939819 8.368411 2.498606 4.350942 0.000000 4.917508 6.151245 7.624802 6.417969 8.883183 8.669337 10.286035 7.468610 9.866981 7.999836 11.301032 10.794075 11.116799 8.663296 5.411916 10.077288 3.952906 3.432654 3.436700 2.171622 2.185725 1.094733 9.911996 6.931499 12.335268 11.881692 12.028476 8.221495 10.688519 4.344468 2.510780 2.525073 0.000000 0.5552652 0.1342205 0.1095630 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= 238 238 238 238 238 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 64755 LenC2= 10548 LenP2D= 33712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.93D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 238 238 238 238 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1335.70667341307 -1335.75998182416 -0.053308411090 -1335.91711534353 -0.157133519366 -1335.31480475716 0.602310586367 -1335.93179473229 -0.616989975130 -1335.99780444789 -0.066009715603 -1335.99915465453 -0.001350206633 -1335.99922012254 -0.000065468010 -1335.99922970024 -0.000009577702 -1335.99923385063 -0.000004150386 -1335.99952664883 -0.000292798200 -1335.99952709382 -0.000000444996 -1335.99952686875 0.000000225069 -1335.99952718159 -0.000000312836 -1335.99952719186 -0.000000010272 -1335.99952719248 -0.000000000615 -1335.99952719261 -0.000000000136 -1335.99952719260 0.000000000009 -1335.99952719 18 1.332238408867e+03 -6.566983084668e+03 2.181068720284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327116. IVT= 209616 IEndB= 209616 NGot= 4160749568 MDV= 3668328953 LenX= 3668328953 LenY= 3668266012 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77335108e-01 1.25071245e+00 1.58036428e+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 33 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007546634 -0.031876451 -0.020191144 0.001277232 0.014852201 0.022441706 -0.021530811 -0.019043468 -0.024999991 0.029334133 -0.005267220 -0.023103446 0.008749492 0.003764764 -0.006607385 0.003249887 -0.026427782 0.008185065 -0.009608504 -0.000982546 0.004814330 -0.064732306 -0.002789800 0.010703844 0.014927593 -0.000811741 -0.005596871 0.001421227 0.021883666 -0.014082602 -0.002430112 -0.018571926 0.013395415 -0.013496829 0.017780229 -0.006223474 -0.023481885 0.000445007 0.009754810 0.022975933 -0.000393776 -0.009000684 0.050662390 0.011925350 0.002500772 -0.023692256 -0.002282448 0.011307025 0.000518861 -0.000314281 -0.003383514 0.004953129 0.016644775 0.009199642 -0.000673428 0.012189390 0.009081622 0.011308619 -0.000873166 0.000462793 -0.003584921 0.008520132 0.006053618 0.008154535 0.003896145 0.003504087 0.005128325 -0.002417962 -0.001179906 0.006017193 -0.003730771 -0.001011403 -0.005794290 0.001785279 0.001072251 -0.004352439 -0.002582977 0.003449646 -0.001519360 -0.004515571 0.003514187 0.001856403 0.004477057 -0.003866832 -0.004663491 0.004292827 -0.001013876 -0.006025809 -0.002084480 -0.001358691 0.002799949 -0.004268174 -0.002628018 -0.000927797 0.004844581 0.003128082 0.005632702 0.001933138 0.001678944 0.064732306 0.013663744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1336.03566163496 -1336.03570300143 -0.000041366472 -1336.03570282405 0.000000177378 -1336.03570339655 -0.000000572498 -1336.03570355058 -0.000000154033 -1336.03570356092 -0.000000010336 -1336.03570356181 -0.000000000892 -1336.03570356211 -0.000000000296 -1336.03570356207 0.000000000041 -1336.03570356210 -0.000000000029 -1336.03570356 10 1.330458714895e+03 -6.493210992809e+03 2.145362358615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327116. IVT= 209616 IEndB= 209616 NGot= 4160749568 MDV= 3668328953 LenX= 3668328953 LenY= 3668266012 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707465 -18.858175 -14.041312 -14.037240 -10.011836 -10.011116 -9.985590 -9.960596 -9.946570 -9.938570 -9.935353 -9.934318 -9.933736 -9.932164 -9.930094 -9.923916 -9.922736 -9.920686 -9.919421 -9.919293 -9.918811 -9.914598 -9.186474 -7.012595 -6.998732 -6.997478 -1.067895 -0.910078 -0.831248 -0.814723 -0.788308 -0.772257 -0.758420 -0.724795 -0.709603 -0.686681 -0.683992 -0.669950 -0.616441 -0.606449 -0.578388 -0.569721 -0.564657 -0.542842 -0.534573 -0.493972 -0.481600 -0.472076 -0.455982 -0.447750 -0.444821 -0.435937 -0.434293 -0.411213 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238 239 240 241 242 243 244 245 246 247 248 249 250 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97503 1.00943 1.09709 0.91995 1.80250 1.78397 1.80072 0.22695 0.22865 0.22776 0.92440 0.68578 0.89423 0.91935 0.59394 0.93352 1.13244 0.85915 0.95731 0.91483 1.00260 1.18422 1.22154 0.19621 0.36673 0.46341 1.16010 0.82987 0.91296 0.83149 0.82887 1.10716 0.88035 0.02811 0.27081 0.29160 1.16014 0.82981 0.91938 0.82406 0.93264 1.01156 0.86166 0.11680 0.14848 0.28052 1.17435 0.81375 0.74977 0.49857 0.90884 0.90988 0.78089 -0.17153 -0.07454 0.19656 1.17429 0.81381 0.74738 0.48526 0.87174 0.93408 0.81674 -0.07084 -0.17407 0.21723 1.17435 0.81381 0.75436 0.45095 0.90976 0.92205 0.77455 -0.34115 -0.05954 0.19904 1.17450 0.81367 0.79057 0.34610 0.90924 0.76954 0.83107 -0.09049 0.11544 0.21546 1.17439 0.81397 0.75528 0.57668 0.93036 0.93762 0.73806 0.06916 0.15391 0.21302 1.17436 0.81395 0.75205 0.56428 0.95967 0.90200 0.75786 0.19798 0.01633 0.23272 1.17440 0.81397 0.75594 0.56325 0.94196 0.91680 0.74684 0.18574 0.11375 0.23641 1.17438 0.81398 0.75257 0.56769 0.93683 0.91345 0.76177 0.17799 0.09881 0.24330 1.17438 0.81412 0.75234 0.53824 0.91760 0.93754 0.76124 0.00201 0.10345 0.24155 1.17441 0.81410 0.75431 0.53826 0.91389 0.93419 0.75454 -0.00490 0.12721 0.24135 1.17450 0.81374 0.79093 0.31515 0.79563 0.86820 0.84988 -0.01928 0.06907 0.22429 1.17441 0.81413 0.75420 0.54069 0.91596 0.93383 0.75761 0.02001 0.10141 0.23381 1.17428 0.81386 0.74945 0.46082 0.88854 0.91009 0.82814 -0.22825 -0.18583 0.17122 1.17447 0.81383 0.74162 0.73327 0.93566 0.78210 0.81680 0.07015 0.00558 0.22870 1.17439 0.81396 0.75350 0.57040 0.95348 0.89235 0.76268 0.15593 0.04498 0.22858 1.17438 0.81407 0.75416 0.52071 0.93272 0.90436 0.77832 0.13210 -0.00850 0.22238 1.17439 0.81414 0.75414 0.52616 0.90707 0.93615 0.76887 -0.03641 0.15574 0.23230 1.17443 0.81414 0.75871 0.52678 0.93029 0.91401 0.75418 0.07714 0.05226 0.21841 0.51053 0.20568 0.51464 0.20886 0.51522 0.24076 0.51562 0.24359 0.51505 0.24721 0.51582 0.25478 0.51567 0.25178 0.51311 0.22625 0.51095 0.22825 0.51459 0.24718 0.51424 0.24500 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 Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.008899 -0.298437 -0.141322 -0.085032 0.213463 0.184374 0.401822 0.124897 -0.362452 -0.371211 -0.449067 -0.440784 -0.242462 -0.247359 0.117898 -0.246065 0.417678 -0.302191 -0.350248 -0.224708 -0.232540 -0.220350 0.283789 0.276504 0.244019 0.240787 0.237738 0.229398 0.232546 0.260637 0.260793 0.238228 0.240758 0.00000 -6.91096143e-01 2.00966848e+00 2.14047148e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7566 5.1081 0.5441 5.4290 -104.1288 -129.3918 -138.5163 16.0271 -1.4510 -1.3076 19.8835 -5.3795 -14.5040 16.0271 -1.4510 -1.3076 -117.4133 122.7904 -49.6056 -66.5512 74.4042 -5.2736 -30.1114 15.0573 -9.0612 14.6904 -8435.0285 -2345.4792 -264.2089 348.4888 66.0714 172.7542 10.8361 180.0083 30.3548 -1842.1486 -1817.5781 -474.6315 -14.0400 63.2023 10.7452 0 -1336.0357036 2.368E-9 2.384E-5 14.7829084,-3.9995477,-10.7833608,11.9157616,-1.0787659,-0.9721697 C01 [X(C18H11Cl1N2O1)] -0.6910961 2.0096685 0.2140471 @ 0.000002906 0.000008280 -0.000002867 0.000068781 0.000026963 0.000012274 0.000054580 -0.000091918 -0.000031985 -0.000000581 -0.000015090 0.000026505 -0.000009004 -0.000014894 -0.000004218 0.000021112 0.000039730 0.000000109 -0.000008646 -0.000004326 0.000011785 -0.000129661 0.000048766 -0.000011400 0.000001201 -0.000034429 0.000007911 -0.000002285 0.000009430 0.000001157 0.000014277 -0.000034902 -0.000000041 0.000008075 0.000024433 -0.000012675 -0.000019731 0.000022176 0.000000428 0.000017675 -0.000007193 0.000007269 -0.000046312 0.000056343 0.000016381 -0.000018108 -0.000018064 0.000000201 0.000010649 0.000001269 -0.000017488 0.000023685 -0.000005708 0.000004556 -0.000004510 0.000011307 -0.000011204 -0.000003618 0.000004887 -0.000002184 0.000008164 0.000004759 0.000006741 -0.000026008 0.000002412 0.000003026 0.000006115 0.000006645 -0.000002300 0.000027781 -0.000021904 0.000001459 -0.000002311 0.000008298 0.000001531 -0.000001680 -0.000007190 0.000008339 0.000002713 -0.000005856 -0.000004466 -0.000001350 -0.000001248 -0.000004702 0.000002729 0.000001641 0.000002064 -0.000005498 -0.000014661 0.000001512 0.000001844 0.000002127 -0.000000960 0.000000719 -0.000000356 -0.000004271 0.000006297 -0.000001728 -0.000002486 295.6583999999998 AuxInfo=1/0/N:16,14,21,22,13,12,11,10,19,9,20,7,5,6,17,18,8,15,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:33ClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s2s3s6;s6;s5;s7;s7;s9s11;s10;s2s4;s12s14;s15;s1s17;s17;s18;s19;s20s21;s9;s10;s11;s12;s13;s14;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000059396 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H11ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6583999999998 0 1 AuxInfo=1/0/N:16,14,21,22,13,12,11,10,19,9,20,7,5,6,17,18,8,15,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:33ClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s2s3s6;s6;s5;s7;s7;s9s11;s10;s2s4;s12s14;s15;s1s17;s17;s18;s19;s20s21;s9;s10;s11;s12;s13;s14;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4774.inp" -scrdir="/scratch/" chk=000059396-Freq.chk nprocshared=8 mem=31GB #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 000059396 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000132 0.000027 0.018572 0.005389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.444465e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.3541575846 250 584 250 79 79 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 33 33 33 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 0 295.6583999999998 AuxInfo=1/0/N:16,14,21,22,13,12,11,10,19,9,20,7,5,6,17,18,8,15,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:33ClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s2s3s6;s6;s5;s7;s7;s9s11;s10;s2s4;s12s14;s15;s1s17;s17;s18;s19;s20s21;s9;s10;s11;s12;s13;s14;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.641507 0.000000 4.476869 2.274819 0.000000 3.085331 2.282757 1.428051 0.000000 7.586878 3.071319 3.834065 4.800830 0.000000 6.645212 2.527300 2.507897 3.667119 1.452195 0.000000 8.984944 4.513372 4.993124 6.110629 1.454338 2.489071 0.000000 5.188036 1.415503 1.346142 2.238996 2.585951 1.463590 3.872689 0.000000 7.333954 3.746452 2.874469 4.263995 2.479663 1.411967 2.836265 2.426731 0.000000 7.454474 2.912272 4.437780 5.048132 1.436395 2.555580 2.474477 3.103305 3.822756 0.000000 9.476079 5.280392 5.157328 6.457266 2.502011 2.852530 1.432032 4.310434 2.438150 3.791775 0.000000 10.033323 5.460448 6.289531 7.298496 2.497913 3.805863 1.434668 5.079744 4.270864 2.833439 2.484333 0.000000 8.749057 4.979091 4.291420 5.682255 2.876581 2.469229 2.458076 3.757967 1.419450 4.310939 1.396418 3.764269 0.000000 8.681163 4.227179 5.833610 6.417519 2.468521 3.822886 2.837594 4.499788 4.946337 1.397836 4.269481 2.438793 5.131889 0.000000 3.228557 1.430966 2.229088 1.339284 4.442038 3.649202 5.864588 2.232476 4.623104 4.322363 6.494117 6.873414 5.982371 5.607318 0.000000 9.909660 5.356529 6.644430 7.435761 2.874301 4.324961 2.462612 5.337237 5.137353 2.458960 3.764384 1.394270 4.920107 1.428725 6.776322 0.000000 2.839960 2.462556 3.675767 2.560529 5.501832 4.943447 6.951562 3.608297 6.022581 5.052585 7.737791 7.793068 7.346110 6.161165 1.460301 7.468026 0.000000 1.812585 3.796261 4.530201 3.177208 6.853086 6.187727 8.302342 4.777589 7.154572 6.436535 9.023552 9.178138 8.527103 7.533409 2.549592 8.854773 1.424045 0.000000 4.139558 2.797548 4.631818 3.772480 5.475735 5.272106 6.887030 4.177307 6.516028 4.712945 7.869490 7.502043 7.714382 5.587126 2.481812 6.959286 1.428714 2.436858 0.000000 2.746913 4.923377 5.910911 4.577158 7.924591 7.407321 9.376086 6.047444 8.453744 7.323573 10.203069 10.129661 9.799401 8.274217 3.832326 9.654625 2.470456 1.409397 2.814510 0.000000 4.629943 4.197962 5.987237 5.008315 6.763182 6.656927 8.143384 5.581877 7.916491 5.860327 9.192622 8.633486 9.096262 6.544885 3.786331 7.945107 2.473738 2.819505 1.405532 2.443551 0.000000 4.078627 5.087983 6.530962 5.337054 7.890138 7.612317 9.310393 6.386820 8.791081 7.081628 10.282614 9.891461 10.056406 7.846279 4.317209 9.254323 2.858215 2.443801 2.440688 1.410924 1.414402 0.000000 6.898956 3.979352 2.469022 3.877353 3.462067 2.157383 3.930420 2.576571 1.094175 4.706556 3.430161 5.365033 2.186439 5.921321 4.536638 6.206207 5.985845 6.966925 6.688840 8.324322 8.089746 8.821660 0.000000 6.530234 2.151348 4.061827 4.385279 2.188729 2.803830 3.467116 2.794058 4.202471 1.090560 4.682173 3.923826 4.972343 2.154735 3.475195 3.442478 4.041469 5.414979 3.660930 6.254682 4.810722 6.006645 4.907604 0.000000 10.568186 6.360242 6.225704 7.543355 3.487188 3.948850 2.182471 5.406433 3.437352 4.655537 1.096360 2.694256 2.169921 4.886283 7.588504 4.084906 8.820119 10.115099 8.906102 11.283489 10.207925 11.329570 4.343917 5.622005 0.000000 11.060199 6.506724 7.172650 8.260114 3.482878 4.669305 2.181875 6.024705 4.883828 3.929844 2.690488 1.096471 4.082950 3.440074 7.908410 2.167444 8.867110 10.249979 8.589230 11.218062 9.717328 10.982622 5.960884 5.020266 2.433951 0.000000 9.371438 5.905076 4.901806 6.321363 3.970969 3.451241 3.454141 4.603793 2.177110 5.405430 2.168913 4.650925 1.094518 6.199638 6.787989 5.892380 8.193751 9.306459 8.656664 10.618623 10.049537 10.956378 2.509837 6.051513 2.510985 4.783166 0.000000 8.813898 4.611048 6.473369 6.858786 3.457316 4.711849 3.933253 5.160087 5.928081 2.160292 5.365074 3.427222 6.204333 1.095694 5.888576 2.187268 6.192095 7.512983 5.416596 8.084434 6.177760 7.501346 6.854222 2.475213 5.962722 4.341830 7.279451 0.000000 10.856660 6.348050 7.725354 8.476056 3.969385 5.420128 3.457867 6.411156 6.204501 3.445386 4.649010 2.166585 5.891354 2.191829 7.754872 1.095174 8.347578 9.723716 7.722530 10.436355 8.595330 9.932547 7.281266 4.337736 4.782263 2.506779 6.811928 2.515647 0.000000 5.009358 2.385822 4.518304 3.978865 4.634410 4.636266 5.995145 3.773696 5.947984 3.778554 7.053491 6.522483 7.036259 4.587167 2.661082 5.943477 2.171905 3.424652 1.093563 3.908014 2.171551 3.433705 6.274733 2.772981 8.054485 7.602746 8.025408 4.434626 6.693340 0.000000 2.829038 5.900149 6.656129 5.264254 8.928320 8.338276 10.382073 6.939235 9.318506 8.369647 11.162237 11.170681 10.691042 9.336220 4.710838 10.715611 3.451625 2.164391 3.908014 1.093595 3.440454 2.182522 9.105692 7.303049 12.249937 12.257077 11.467292 9.144113 11.502049 5.001486 0.000000 5.724298 4.805910 6.783051 5.927676 7.032161 7.130419 8.334503 6.212982 8.443879 5.982989 9.478717 8.656310 9.528130 6.452324 4.649884 7.833903 3.459994 3.913960 2.168372 3.438101 1.094480 2.182168 8.728120 4.996432 10.443368 9.718112 10.521999 5.939819 8.368412 2.498606 4.350942 0.000000 4.917508 6.151245 7.624802 6.417969 8.883183 8.669337 10.286035 7.468610 9.866982 7.999837 11.301032 10.794074 11.116799 8.663296 5.411916 10.077288 3.952907 3.432654 3.436700 2.171622 2.185725 1.094733 9.911996 6.931498 12.335267 11.881692 12.028477 8.221495 10.688519 4.344469 2.510780 2.525072 0.000000 C18H11ClN2O 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 0 295.6583999999998 AuxInfo=1/0/N:16,14,21,22,13,12,11,10,19,9,20,7,5,6,17,18,8,15,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:33ClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s2s3s6;s6;s5;s7;s7;s9s11;s10;s2s4;s12s14;s15;s1s17;s17;s18;s19;s20s21;s9;s10;s11;s12;s13;s14;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5552651 0.1342205 0.1095629 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= 12561 NPrTT= 64755 LenC2= 10548 LenP2D= 33712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.93D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 238 238 238 238 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1335.76471502458 -1335.76225939949 0.002455625092 -1335.95388294775 -0.191623548261 -1335.97224774746 -0.018364799704 -1336.02991104059 -0.057663293136 -1336.03420227221 -0.004291231617 -1336.03558673318 -0.001384460968 -1336.03563898893 -0.000052255755 -1336.03567177654 -0.000032787611 -1336.03571441007 -0.000042633526 -1336.03571366620 0.000000743864 -1336.03571469575 -0.000001029542 -1336.03571482694 -0.000000131198 -1336.03571488898 -0.000000062033 -1336.03571489359 -0.000000004610 -1336.03571489393 -0.000000000343 -1336.03571489399 -0.000000000064 -1336.03571489398 0.000000000010 -1336.03571489 18 1.330458727958e+03 -6.493210936129e+03 2.145362335692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327524. IVT= 210024 IEndB= 210024 NGot= 4160749568 MDV= 3668328545 LenX= 3668328545 LenY= 3668265604 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= 31375 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160748984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500127556. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 1.19D+03 2.81D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.23D+02 4.38D+00. 99 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.53D+00 1.78D-01. 99 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.77D-03 2.95D-03. 86 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 5.07D-07 4.49D-05. 20 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 4.98D-11 4.32D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 5.60D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.081 -14.975 274.338 -5.098 2.154 89.042 706.387 -27.334 652.343 -21.054 6.166 142.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2090S 2017-05-27T12:59:25.000+02:00 -100.70746 -18.85818 -14.04131 -14.03724 -10.01183 -10.01112 -9.98559 -9.96059 -9.94657 -9.93857 -9.93535 -9.93432 -9.93373 -9.93216 -9.93009 -9.92392 -9.92273 -9.92069 -9.91942 -9.91930 -9.91881 -9.91460 -9.18647 -7.01259 -6.99873 -6.99748 -1.06789 -0.91008 -0.83125 -0.81472 -0.78831 -0.77226 -0.75842 -0.72480 -0.70960 -0.68668 -0.68399 -0.66995 -0.61644 -0.60645 -0.57839 -0.56972 -0.56466 -0.54284 -0.53457 -0.49397 -0.48160 -0.47208 -0.45598 -0.44775 -0.44482 -0.43594 -0.43429 -0.41121 -0.40846 -0.39894 -0.39432 -0.38794 -0.38152 -0.37242 -0.36502 -0.36184 -0.34639 -0.34437 -0.33363 -0.31528 -0.31157 -0.30956 -0.30535 -0.29915 -0.29429 -0.28207 -0.26763 -0.25857 -0.24041 -0.23704 -0.23149 -0.22668 -0.20291 -0.11013 -0.08627 -0.06172 -0.05513 -0.04919 -0.02000 -0.00927 0.00533 0.04287 0.05339 0.06659 0.08716 0.09212 0.09984 0.10397 0.11144 0.11607 0.12177 0.12644 0.12947 0.13564 0.13793 0.15264 0.16576 0.17302 0.18221 0.19001 0.19122 0.20557 0.20998 0.21422 0.22334 0.23039 0.23286 0.23713 0.24349 0.24593 0.25354 0.25512 0.27042 0.27224 0.27764 0.28762 0.29644 0.29947 0.30899 0.31729 0.31905 0.32757 0.32861 0.33226 0.33774 0.34347 0.34662 0.34939 0.35849 0.36159 0.36277 0.36635 0.37483 0.37749 0.37956 0.38170 0.38608 0.38825 0.38993 0.39486 0.40102 0.41145 0.41309 0.41496 0.42096 0.42655 0.43318 0.43535 0.46027 0.46535 0.47135 0.47730 0.49072 0.50359 0.51006 0.52399 0.53126 0.54766 0.55500 0.56355 0.56647 0.57766 0.58932 0.59524 0.59985 0.60495 0.62085 0.62228 0.63361 0.64620 0.64736 0.67976 0.68732 0.70470 0.70716 0.72231 0.73353 0.74760 0.75128 0.76799 0.79995 0.81686 0.83133 0.86193 0.88051 0.89840 0.91802 0.93334 0.94879 0.95455 0.96370 0.97549 0.98197 0.99193 1.00226 1.00697 1.03483 1.06715 1.07734 1.10077 1.11499 1.13809 1.15173 1.17296 1.18296 1.20415 1.21117 1.23056 1.24101 1.29343 1.30965 1.33380 1.38668 1.44477 1.45386 1.47173 1.53218 1.76281 5.87656 5.90787 5.94699 8.85628 22.23635 22.32727 22.46367 22.48219 22.52009 22.54502 22.56219 22.57738 22.59945 22.60853 22.64583 22.65955 22.67619 22.68728 22.72404 22.75102 22.75851 22.77881 31.47136 31.54027 41.50259 217.76379 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 Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.008884 -0.298442 -0.141323 -0.085033 0.213502 0.184381 0.401751 0.124885 -0.362439 -0.371245 -0.449072 -0.440784 -0.242478 -0.247351 0.117906 -0.246053 0.417633 -0.302165 -0.350188 -0.224695 -0.232564 -0.220344 0.283790 0.276528 0.244029 0.240792 0.237743 0.229402 0.232548 0.260619 0.260791 0.238238 0.240752 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 18 19 20 21 22 Cl O N N C C C C C C C C C C C C C C C C C C 0.008884 -0.298442 -0.141323 -0.085033 0.213502 0.184381 0.401751 0.124885 -0.078649 -0.094717 -0.205043 -0.199991 -0.004735 -0.017949 0.117906 -0.013505 0.417633 -0.302165 -0.089569 0.036096 0.005674 0.020408 0.00000 7.36960174e-01 1.99359665e+00 -2.11325741e-01 3.83081229e+02 -1.49749959e+01 2.74338341e+02 -5.09835967e+00 2.15399040e+00 8.90415663e+01 -6.4649 -3.6634 -0.0026 -0.0017 -0.0011 1.3616 12.3883 23.5011 53.2948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2903 23.4766 53.2934 69.0185 91.7428 124.6854 150.3925 177.9960 182.8672 200.4142 258.3674 279.1786 316.8992 327.7708 350.4224 419.3173 423.8311 449.5039 451.8653 473.2386 489.8620 517.6948 524.0803 540.8902 560.9060 636.6827 640.8948 656.4333 664.6915 698.4148 717.2537 733.0963 753.6772 769.5409 787.4401 790.1082 805.4948 826.5223 874.3847 879.6064 890.8345 898.8202 935.0356 946.0254 958.7554 964.6290 974.2414 992.1542 998.7781 1001.2491 1002.3011 1029.0753 1032.9960 1049.6402 1069.9577 1115.6509 1134.8027 1153.1810 1176.3952 1178.3092 1186.7167 1213.6761 1237.8675 1255.8737 1266.6985 1288.8363 1355.3346 1371.8433 1401.8600 1409.4442 1410.6866 1431.9354 1446.0074 1449.6446 1485.0687 1518.5965 1527.9371 1567.7822 1583.0111 1589.9219 1605.6523 1630.2414 3125.1494 3129.8908 3138.3090 3143.7568 3153.1934 3158.6231 3160.4897 3171.1510 3172.5541 3181.3812 3199.4516 6.7888 7.2895 5.9331 7.1350 4.8933 8.1799 6.5317 4.2104 5.6283 5.7144 5.1576 9.4255 6.2471 6.2337 10.3206 3.4249 5.8562 5.8457 3.7836 3.2712 6.9528 4.3142 7.1785 3.8433 6.3697 3.8042 6.6268 6.5360 7.2340 5.0052 7.2248 3.1432 1.4272 1.3949 4.9419 1.9030 5.7977 1.5476 1.4243 10.8405 1.7825 11.3262 7.9151 1.3845 1.3772 9.7140 1.3986 1.3562 1.3686 3.5294 1.7365 3.3843 3.7993 2.5670 2.4585 2.3254 1.6572 1.4089 1.1009 1.1738 1.4523 2.2435 1.9616 2.3240 1.4642 2.4360 2.1335 9.3634 3.3232 6.1031 2.1026 2.7049 2.5623 2.1901 4.6822 6.2215 4.9008 6.2338 6.5518 5.5317 6.8317 6.4097 1.0866 1.0880 1.0910 1.0862 1.0921 1.0908 1.0986 1.0983 1.0947 1.1003 1.0933 0.0006 0.0024 0.0099 0.0200 0.0243 0.0749 0.0870 0.0786 0.1109 0.1352 0.2028 0.4328 0.3696 0.3946 0.7467 0.3548 0.6198 0.6959 0.4552 0.4316 0.9830 0.6812 1.1617 0.6625 1.1807 0.9086 1.6037 1.6594 1.8831 1.4385 2.1899 0.9953 0.4776 0.4867 1.8054 0.6999 2.2163 0.6229 0.6416 4.9417 0.8334 5.3911 4.0772 0.7300 0.7459 5.3256 0.7821 0.7865 0.8044 2.0847 1.0278 2.1116 2.3887 1.6663 1.6583 1.7053 1.2574 1.1039 0.8977 0.9602 1.2050 1.9471 1.7710 2.1596 1.3842 2.3841 2.3091 10.3823 3.8479 7.1432 2.4653 3.2677 3.1566 2.7117 6.0841 8.4534 6.7410 9.0277 9.6733 8.2387 10.3773 10.0367 6.2527 6.2796 6.3306 6.3251 6.3974 6.4119 6.4652 6.5072 6.4916 6.5614 6.5940 0.3896 1.8776 0.6141 0.6517 0.0787 0.4097 0.4712 2.4731 0.3612 0.1046 2.0683 0.9161 2.6647 2.3700 0.4718 6.0075 2.6300 3.7968 6.0214 0.4827 4.6921 2.4049 0.5963 11.4366 0.8003 0.2754 9.0075 3.4940 5.9300 3.6259 25.5836 11.4838 8.6993 71.7104 5.7209 76.2909 4.8328 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