Gaussian 09 GINC-KIMIK2069 CBGUSER 000057699 EM64L-G09RevD.01 23-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 237.5975999999999 0 1 AuxInfo=1/0/N:12,17,16,15,14,6,13,7,9,8,5,11,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:35ClOONCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s3s5;s4;s2;s3s10;s4;s1s9;s10;s11;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27926.inp" -scrdir="/scratch/" chk=000057699.chk nprocshared=4 mem=3GB #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 000057699 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 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 13 5 10 8 11 7 9 12 6 8 18 7 19 20 21 22 23 24 13 25 26 11 14 15 27 28 29 30 31 16 32 17 33 17 34 35 1.7799 1.4343 1.37 1.4311 1.3701 1.4431 1.4694 1.4693 1.5216 1.523 1.0989 1.5255 1.0981 1.0934 1.0982 1.097 1.095 1.0977 1.5208 1.098 1.0928 1.3966 1.3951 1.395 1.097 1.0961 1.094 1.0915 1.0946 1.395 1.0865 1.3951 1.0866 1.3953 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 7 7 9 2 2 2 6 6 8 5 5 5 7 7 19 4 4 4 6 6 21 3 3 3 5 5 23 4 4 4 13 13 25 2 2 11 3 3 10 4 4 4 27 27 28 1 1 1 9 9 30 10 10 16 11 11 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 9 12 12 6 8 18 8 18 18 7 19 20 19 20 20 6 21 22 21 22 22 5 23 24 23 24 24 13 25 26 25 26 26 11 14 14 10 15 15 27 28 29 28 29 29 9 30 31 30 31 31 16 32 32 17 33 33 17 34 34 16 35 35 112.1147 111.9472 111.1716 111.1623 109.6896 107.7266 109.7148 107.9289 111.3371 109.7461 110.2914 112.8457 109.4998 105.602 108.9915 111.8633 107.8828 110.7276 111.4204 109.2851 109.677 108.7408 106.878 110.2127 107.3058 108.4045 110.8384 111.9132 108.0111 109.9952 111.1678 111.9542 110.763 105.0884 107.6961 122.8228 117.1098 120.0656 122.8146 117.1276 120.0562 110.2349 112.4548 111.9763 107.5546 104.7391 109.5095 110.2815 104.7001 107.7146 113.3391 111.6491 108.7912 119.8194 120.5397 119.6374 119.8262 120.5484 119.622 120.1056 119.9554 119.9384 120.0977 119.9549 119.9468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 11 11 11 8 8 9 9 9 12 12 12 7 7 7 12 12 12 7 7 7 9 9 9 2 2 2 8 8 8 18 18 18 2 2 2 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 25 25 25 26 26 26 2 2 14 14 2 2 11 11 3 3 10 10 10 10 32 32 11 11 33 33 14 14 34 34 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 10 10 8 8 8 11 11 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 8 18 11 14 5 23 24 10 15 6 21 22 6 21 22 13 25 26 13 25 26 27 28 29 27 28 29 7 19 20 7 19 20 7 19 20 3 23 24 3 23 24 3 23 24 4 21 22 4 21 22 4 21 22 1 30 31 1 30 31 1 30 31 3 15 3 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 -167.7098 -46.356 73.8515 15.8288 -164.6688 -46.4983 -167.28 76.297 15.6802 -164.7738 59.9707 -62.3861 179.7297 -177.5244 60.1188 -57.7654 -175.5593 61.386 -59.1141 61.0889 -61.9658 177.5341 47.8832 -72.1283 164.0606 171.2404 51.229 -72.5821 -60.2935 61.2943 177.2134 179.3698 -59.0423 56.8768 56.972 178.5598 -65.5211 64.1983 -177.1607 -56.5155 -176.644 -58.003 62.6422 -54.5612 64.0798 -175.275 178.163 -58.4686 58.078 56.2882 179.6566 -63.7968 -62.9218 60.4466 176.9932 -179.3297 -62.3233 60.9555 -56.0376 60.9688 -175.7525 59.9963 177.0026 -59.7186 1.1398 -178.3933 -178.3483 2.1186 179.0271 -0.2957 -1.4561 179.2211 178.9893 -0.3359 -1.4516 179.2232 0.1347 -179.5942 179.4636 -0.2652 0.1303 -179.5963 179.4618 -0.2648 0.5287 -179.7446 -179.7424 -0.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 210 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= 8677 LenP2D= 27879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.52D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00206 0.00370 0.00484 0.00561 0.00872 0.01048 0.01723 0.02041 0.02075 0.02130 0.02138 0.02153 0.02153 0.02154 0.02155 0.02156 0.02166 0.03672 0.04268 0.04750 0.04780 0.04824 0.04943 0.05066 0.05270 0.05683 0.05722 0.05835 0.06002 0.07058 0.07489 0.08250 0.08381 0.09049 0.09541 0.11382 0.11609 0.12181 0.12698 0.13081 0.15402 0.15630 0.15997 0.15999 0.16000 0.16002 0.16055 0.16168 0.16233 0.16497 0.18808 0.19881 0.20106 0.20764 0.21697 0.21999 0.22139 0.22420 0.22765 0.24492 0.24974 0.25166 0.27013 0.29100 0.30309 0.30809 0.31221 0.33811 0.33820 0.33902 0.33945 0.34024 0.34060 0.34084 0.34249 0.34314 0.34387 0.34482 0.34643 0.34900 0.35072 0.35213 0.35259 0.35266 0.35687 0.36493 0.37210 0.38061 0.39422 0.40963 0.41461 0.42312 0.46415 0.46467 0.46506 0.48733 0.49328 0.51299 RFO step: Lambda=-5.91011153D-09. 1 2 0.00156053 0.00000098 0.00000049 0.00000001 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 3.59307 2.81753 2.67469 2.79346 2.67351 2.79551 2.79587 2.78981 2.89343 2.90124 2.09957 2.91918 2.08960 2.09491 2.11600 2.08574 2.08216 2.09413 2.90132 2.10121 2.08836 2.68760 2.66414 2.66341 2.08650 2.11192 2.08747 2.07873 2.07703 2.66773 2.06875 2.66747 2.06839 2.67693 2.06901 2.06898 1.98581 1.97644 2.01511 1.99463 1.98344 1.86400 1.89768 1.87826 1.98067 1.93716 1.90271 1.95922 1.91782 1.88745 1.89807 1.92319 1.87636 1.95808 1.95547 1.88994 1.90768 1.88631 1.86253 1.93058 1.83607 1.91082 1.94586 1.92047 1.91830 1.89827 1.95644 1.92733 1.91433 1.90481 1.86203 2.12908 2.06064 2.09346 2.12979 2.05836 2.09503 1.91662 1.97822 1.91908 1.88926 1.87737 1.88022 1.91843 1.84140 1.85045 1.96357 1.95386 1.92930 2.09333 2.06845 2.12138 2.09273 2.06743 2.12300 2.09563 2.08817 2.09936 2.09590 2.08802 2.09924 -2.94987 -0.80639 1.25218 0.27676 -2.86478 -0.81105 -2.91445 1.30815 0.26265 -2.88248 1.27296 -0.88051 -2.92994 -2.66114 1.46857 -0.58086 -2.26910 1.89429 -0.17932 1.65998 -0.45981 -2.53342 0.98015 -1.13513 3.04261 -2.93948 1.22842 -0.87703 -1.04059 1.07396 3.11729 -3.13137 -1.01683 1.02651 1.00196 3.11650 -1.12335 1.09456 3.13115 -1.01893 -3.11712 -1.08053 1.05257 -0.94847 1.08812 -3.06196 -3.11417 -0.93411 1.08660 1.04316 -3.05996 -1.03925 -1.00940 1.17067 -3.09180 -3.10061 -1.05420 1.13093 -0.95528 1.09112 -3.00693 1.07885 3.12525 -0.97280 0.02093 -3.11706 -3.12072 0.02448 3.12755 -0.00561 -0.01399 3.13603 3.13094 -0.00148 -0.01411 3.13665 -0.00672 -3.14084 3.12618 -0.00794 -0.00662 -3.14044 3.12550 -0.00832 0.01712 -3.13229 -3.13199 0.00178 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 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0.00038 0.00000 -0.00002 -0.00003 0.00024 0.00022 0.00021 -0.00053 -0.00064 -0.00058 -0.00056 -0.00067 -0.00061 -0.00055 -0.00066 -0.00060 -0.00008 -0.00007 -0.00013 -0.00009 -0.00008 -0.00013 -0.00009 -0.00008 -0.00013 -0.00074 -0.00073 -0.00075 -0.00063 -0.00062 -0.00064 -0.00068 -0.00067 -0.00069 0.00018 0.00025 0.00011 0.00012 0.00019 0.00005 0.00013 0.00020 0.00006 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00003 0.00004 -0.00004 -0.00003 -0.00006 -0.00002 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00010 0.00006 0.00005 -0.00003 0.00002 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 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0.00000 0.00000 0.00000 0.00035 0.00033 0.00033 -0.00029 -0.00031 -0.00017 -0.00014 -0.00014 0.00024 0.00024 -0.00043 -0.00044 -0.00048 0.00008 0.00006 0.00002 0.00075 0.00081 0.00081 0.00023 0.00030 0.00030 -0.00011 -0.00013 -0.00010 0.00040 0.00037 0.00041 -0.00076 -0.00088 -0.00082 -0.00078 -0.00089 -0.00083 -0.00075 -0.00087 -0.00081 -0.00011 -0.00012 -0.00014 -0.00016 -0.00016 -0.00019 -0.00015 -0.00016 -0.00018 -0.00087 -0.00085 -0.00086 -0.00074 -0.00071 -0.00072 -0.00080 -0.00077 -0.00078 0.00023 0.00029 0.00015 0.00023 0.00028 0.00014 0.00016 0.00021 0.00007 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 3.59295 2.81752 2.67467 2.79344 2.67352 2.79543 2.79580 2.78973 2.89343 2.90123 2.09957 2.91921 2.08960 2.09490 2.11600 2.08576 2.08216 2.09413 2.90134 2.10122 2.08837 2.68760 2.66414 2.66340 2.08650 2.11192 2.08748 2.07874 2.07704 2.66773 2.06875 2.66748 2.06839 2.67693 2.06901 2.06898 1.98590 1.97643 2.01526 1.99477 1.98356 1.86395 1.89773 1.87828 1.98064 1.93720 1.90268 1.95920 1.91774 1.88750 1.89803 1.92321 1.87642 1.95809 1.95549 1.88995 1.90767 1.88625 1.86255 1.93059 1.83608 1.91083 1.94582 1.92049 1.91829 1.89825 1.95648 1.92739 1.91428 1.90484 1.86198 2.12909 2.06063 2.09346 2.12976 2.05838 2.09504 1.91666 1.97825 1.91907 1.88925 1.87736 1.88019 1.91851 1.84146 1.85048 1.96345 1.95384 1.92927 2.09333 2.06846 2.12137 2.09272 2.06743 2.12299 2.09563 2.08817 2.09936 2.09590 2.08802 2.09924 -2.94951 -0.80606 1.25252 0.27647 -2.86509 -0.81123 -2.91459 1.30801 0.26289 -2.88224 1.27254 -0.88095 -2.93043 -2.66106 1.46864 -0.58084 -2.26835 1.89510 -0.17851 1.66022 -0.45951 -2.53313 0.98005 -1.13527 3.04251 -2.93908 1.22879 -0.87662 -1.04136 1.07308 3.11647 -3.13215 -1.01772 1.02567 1.00120 3.11564 -1.12416 1.09444 3.13103 -1.01908 -3.11728 -1.08069 1.05238 -0.94862 1.08797 -3.06214 -3.11505 -0.93496 1.08575 1.04242 -3.06067 -1.03997 -1.01020 1.16989 -3.09259 -3.10037 -1.05392 1.13108 -0.95505 1.09141 -3.00678 1.07900 3.12546 -0.97273 0.02093 -3.11706 -3.12070 0.02450 3.12757 -0.00562 -0.01399 3.13600 3.13093 -0.00148 -0.01412 3.13666 -0.00674 -3.14086 3.12619 -0.00792 -0.00663 -3.14043 3.12548 -0.00832 0.01715 -3.13229 -3.13197 0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.008835 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.008754e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 13 5 10 8 11 7 9 12 6 8 18 7 19 20 21 22 23 24 13 25 26 11 14 15 27 28 29 30 31 16 32 17 33 17 34 35 1.9014 1.491 1.4154 1.4782 1.4148 1.4793 1.4795 1.4763 1.5311 1.5353 1.111 1.5448 1.1058 1.1086 1.1197 1.1037 1.1018 1.1082 1.5353 1.1119 1.1051 1.4222 1.4098 1.4094 1.1041 1.1176 1.1046 1.1 1.0991 1.4117 1.0947 1.4116 1.0945 1.4166 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 8 7 7 9 2 2 2 6 6 8 5 5 5 7 7 19 4 4 4 6 6 21 3 3 3 5 5 23 4 4 4 13 13 25 2 2 11 3 3 10 4 4 4 27 27 28 1 1 1 9 9 30 10 10 16 11 11 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 9 12 12 6 8 18 8 18 18 7 19 20 19 20 20 6 21 22 21 22 22 5 23 24 23 24 24 13 25 26 25 26 26 11 14 14 10 15 15 27 28 29 28 29 29 9 30 31 30 31 31 16 32 32 17 33 33 17 34 34 16 35 35 113.7786 113.2419 115.4575 114.2837 113.6428 106.7994 108.729 107.6166 113.4837 110.9914 109.0171 112.255 109.8828 108.1427 108.7515 110.1908 107.5077 112.1898 112.0401 108.2856 109.3021 108.0775 106.7153 110.6144 105.1991 109.4819 111.4896 110.035 109.9106 108.7628 112.0958 110.4281 109.6833 109.1375 106.6865 121.9872 118.0661 119.9467 122.0278 117.9353 120.0366 109.814 113.3439 109.9552 108.2468 107.5651 107.7284 109.918 105.5044 106.0227 112.5042 111.9478 110.5406 119.939 118.5133 121.5459 119.9043 118.4548 121.6387 120.0706 119.6436 120.2844 120.0862 119.6348 120.2775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 11 11 11 8 8 9 9 9 12 12 12 7 7 7 12 12 12 7 7 7 9 9 9 2 2 2 8 8 8 18 18 18 2 2 2 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 25 25 25 26 26 26 2 2 14 14 2 2 11 11 3 3 10 10 10 10 32 32 11 11 33 33 14 14 34 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 5 5 5 10 10 8 8 8 11 11 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 8 18 11 14 5 23 24 10 15 6 21 22 6 21 22 13 25 26 13 25 26 27 28 29 27 28 29 7 19 20 7 19 20 7 19 20 3 23 24 3 23 24 3 23 24 4 21 22 4 21 22 4 21 22 1 30 31 1 30 31 1 30 31 3 15 3 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 -169.0149 -46.2026 71.7447 15.8571 -164.1399 -46.4699 -166.9856 74.9517 15.0488 -165.1537 72.9354 -50.4496 -167.8734 -152.4719 84.1431 -33.2807 -130.0098 108.535 -10.2744 95.1101 -26.3451 -145.1545 56.1586 -65.0383 174.3287 -168.4199 70.3831 -50.2499 -59.6215 61.5331 178.6074 -179.4145 -58.2599 58.8144 57.4079 178.5626 -64.3632 62.7136 179.4016 -58.3807 -178.5978 -61.9098 60.3079 -54.3431 62.3449 -175.4374 -178.4289 -53.5206 62.2579 59.7688 -175.3229 -59.5445 -57.8341 67.0742 -177.1474 -177.6516 -60.4014 64.7976 -54.7334 62.5167 -172.2843 61.8133 179.0635 -55.7375 1.1991 -178.5942 -178.8039 1.4027 179.1957 -0.3214 -0.8014 179.6815 179.3897 -0.0846 -0.8086 179.7171 -0.3853 -179.957 179.1169 -0.4549 -0.3793 -179.9341 179.0779 -0.4769 0.9811 -179.467 -179.45 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:12,17,16,15,14,6,13,7,9,8,5,11,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:35ClOONCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s3s5;s4;s2;s3s10;s4;s1s9;s10;s11;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.676420 0.000000 8.631165 2.881787 0.000000 4.034294 4.207160 6.181855 0.000000 6.723527 1.434274 2.423589 3.804238 0.000000 5.333322 2.387759 3.771371 2.442934 1.521603 0.000000 5.113667 2.905997 4.960977 1.443054 2.538696 1.525531 0.000000 7.306692 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AuxInfo=1/0/N:12,17,16,15,14,6,13,7,9,8,5,11,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:35ClOONCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s3s5;s4;s2;s3s10;s4;s1s9;s10;s11;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.738772 0.000000 8.671342 2.922390 0.000000 4.151197 4.279888 6.318825 0.000000 6.706425 1.490973 2.477965 3.868514 0.000000 5.349564 2.426311 3.857211 2.510144 1.531137 0.000000 5.201869 2.916355 5.031389 1.479320 2.553872 1.544766 0.000000 7.314089 2.459684 1.478238 5.073879 1.535270 2.564156 3.936336 0.000000 2.821592 5.302406 6.849599 1.479510 4.527983 3.161008 2.501778 5.566696 0.000000 9.048636 1.415386 2.481614 5.686061 2.434765 3.718155 4.290726 2.776864 6.665341 0.000000 9.449581 2.481673 1.414762 6.544394 2.796936 4.265550 5.154282 2.416048 7.317194 1.422217 0.000000 4.915288 5.062506 7.465574 1.476306 4.997498 3.794577 2.482774 6.311912 2.473927 6.427571 7.479474 0.000000 1.901370 6.191052 7.537794 2.450998 5.370956 3.883996 3.633469 6.130206 1.535310 7.561265 8.133909 3.297533 0.000000 10.134918 2.422497 3.759461 6.471254 3.722393 4.848392 5.117622 4.176778 7.598476 1.409800 2.451948 6.949778 8.555147 0.000000 10.835234 3.760105 2.419971 7.920066 4.195101 5.673839 6.508946 3.705671 8.705900 2.452724 1.409413 8.795759 9.542275 2.831624 0.000000 11.439642 3.720445 4.238556 7.861613 4.861500 6.124235 6.482190 5.031414 8.946162 2.442741 2.824377 8.352431 9.904824 1.411702 2.450301 0.000000 11.755352 4.239930 3.718067 8.498199 5.049396 6.468918 7.077432 4.843956 9.435946 2.825112 2.441862 9.180625 10.345782 2.450227 1.411566 1.416570 0.000000 6.845297 2.111897 2.677469 4.171312 1.111045 2.190344 2.800627 2.168667 4.644807 2.773028 2.994956 5.259479 5.692370 3.970861 4.268706 5.004818 5.122806 0.000000 5.542555 2.677785 4.174067 2.752219 2.172263 1.105768 2.169618 2.805143 3.565417 3.939453 4.530975 3.921530 3.924925 4.995970 5.914758 6.276133 6.665055 3.102891 0.000000 4.610545 3.387761 4.133858 2.760795 2.151836 1.108576 2.190289 2.783353 2.855397 4.553340 4.842661 4.208691 3.428654 5.784465 6.232101 6.989644 7.178869 2.532351 1.785834 0.000000 5.425445 3.228825 5.102263 2.164574 2.751029 2.187153 1.119738 4.202364 2.743102 4.441519 5.222247 2.980995 4.132699 5.246265 6.512857 6.536369 7.080336 2.530634 3.094097 2.573190 0.000000 6.151761 2.550492 5.160971 2.105034 2.794919 2.159316 1.103726 4.216216 3.417542 3.888932 4.990488 2.543522 4.464863 4.463049 6.273098 5.864078 6.640379 3.152537 2.472517 3.084877 1.784080 0.000000 6.858713 3.432940 2.062342 5.266538 2.193276 2.857447 4.288348 1.101829 5.465876 3.819279 3.304744 6.629396 5.922408 5.227832 4.475629 6.034930 5.724501 2.539505 3.198611 2.626499 4.465475 4.805882 0.000000 7.508990 2.695531 2.122707 5.239127 2.179637 2.825514 4.252494 1.108166 5.852481 3.028986 2.804540 6.427164 6.207557 4.310415 4.006867 5.168884 5.048130 3.090631 2.613448 3.155893 4.765651 4.407860 1.809336 0.000000 2.944778 6.071095 7.712199 2.159380 5.369338 4.110967 3.184282 6.507271 1.111914 7.412923 8.118087 2.567559 2.177964 8.257108 9.478518 9.601572 10.147895 5.328893 4.596217 3.844644 3.150934 3.993114 6.406045 6.869887 0.000000 3.000225 5.042570 6.190314 2.133441 4.027841 2.842122 2.527827 4.965812 1.105112 6.315620 6.790863 3.352390 2.165853 7.368099 8.159359 8.648616 8.994840 3.991750 3.487603 2.259886 2.505616 3.602886 4.722236 5.406158 1.778562 0.000000 5.851233 4.760286 7.393018 2.122175 5.002466 3.938378 2.717282 6.303124 3.412768 6.068724 7.238446 1.104126 4.104706 6.427041 8.501718 7.824004 8.758041 5.398343 3.873929 4.587878 3.383928 2.328820 6.784367 6.295723 3.651785 4.211409 0.000000 5.347837 5.393242 7.810687 2.176234 5.354423 4.334054 2.844591 6.779016 2.875506 6.684574 7.756919 1.117579 3.978126 7.120053 9.022528 8.485289 9.344614 5.400825 4.681820 4.726661 2.931046 2.881039 7.092776 7.041922 2.595609 3.613983 1.800223 0.000000 4.543437 6.047156 8.359069 2.124345 5.903646 4.573334 3.426768 7.121765 2.664832 7.432631 8.452041 1.104643 3.041372 7.978752 9.790629 9.387114 10.208357 6.212236 4.571181 4.835387 3.951681 3.582202 7.356252 7.162771 2.606088 3.721741 1.781992 1.794731 0.000000 2.437917 6.718457 8.329631 2.739462 6.090104 4.566686 4.127607 6.911216 2.204552 8.119661 8.816375 3.118166 1.100018 9.001602 10.223357 10.384241 10.935462 6.485257 4.445326 4.305441 4.727616 4.765910 6.811055 6.882701 2.565103 3.101710 3.847737 3.885368 2.525442 0.000000 2.444776 5.841463 6.948747 2.766157 4.962538 3.495617 3.675889 5.494400 2.196969 7.162490 7.629070 3.847087 1.099117 8.232648 9.029676 9.544879 9.899348 5.435255 3.344644 2.975290 4.328059 4.492113 5.249883 5.451134 3.104196 2.501930 4.456446 4.662429 3.728702 1.807357 0.000000 10.038149 2.614120 4.636232 6.145747 4.061879 4.916763 4.894223 4.793842 7.391328 2.158579 3.434657 6.405229 8.373297 1.094735 3.926087 2.192815 3.452446 4.347238 5.012134 5.945707 5.076940 4.059238 5.848044 4.865215 7.978179 7.308649 5.775163 6.541141 7.425066 8.704677 8.142970 0.000000 11.260173 4.635356 2.609602 8.644737 4.809558 6.289549 7.255303 4.046425 9.308670 3.434544 2.157437 9.620757 10.087575 3.925863 1.094546 3.452897 2.193506 4.824628 6.545967 6.699036 7.226219 7.136625 4.608648 4.375009 10.103819 8.672872 9.394114 9.862272 10.592505 10.834027 9.521280 5.020120 0.000000 12.298403 4.593530 5.333352 8.569274 5.835135 7.019124 7.231125 6.094808 9.725302 3.432452 3.919234 8.910061 10.712226 2.172693 3.443521 1.094871 2.183962 5.964926 7.138831 7.936113 7.280707 6.506896 7.112634 6.188095 10.327882 9.497595 8.300329 8.992590 9.942084 11.124552 10.397870 2.526053 4.363530 0.000000 12.817143 5.334711 4.590823 9.589719 6.112403 7.549313 8.163879 5.818432 10.516594 3.919956 3.431609 10.257966 11.429865 3.443452 2.172463 2.183876 1.094856 6.140193 7.740980 8.231158 8.135282 7.720850 6.640377 6.008527 11.218656 10.053322 9.821191 10.398315 11.290699 12.027848 10.971924 4.362843 2.527186 2.520721 0.000000 1.0747939 0.1343705 0.1212649 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= 199 200 201 201 201 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 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= 8650 LenP2D= 27645. 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 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1170.10148266576 -1170.17398778748 -0.072505121717 -1170.33245170998 -0.158463922497 -1170.34525738546 -0.012805675485 -1170.36725486796 -0.021997482494 -1170.36830368071 -0.001048812759 -1170.36833189857 -0.000028217858 -1170.36834279926 -0.000010900691 -1170.36853224297 -0.000189443703 -1170.36853237823 -0.000000135262 -1170.36853248984 -0.000000111613 -1170.36853257750 -0.000000087659 -1170.36853258641 -0.000000008912 -1170.36853258685 -0.000000000440 -1170.36853258691 -0.000000000055 -1170.36853258693 -0.000000000023 -1170.36853259 16 1.166882762264e+03 -5.314718765228e+03 1.694513081585e+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= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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. -1.18187668e-01 4.86850943e-01 1.45963758e-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 -0.023410770 -0.035783287 0.010750756 -0.015083682 0.017731958 -0.008909500 0.002571284 -0.027390666 0.009713023 -0.016880136 0.002269227 -0.008032396 -0.023093155 -0.009315516 -0.002236335 0.009811327 -0.001538063 0.000747727 0.015820533 -0.002905960 -0.005472276 -0.015093629 -0.007700110 -0.002533746 -0.008456646 0.000788773 -0.013657330 0.014299048 0.016529208 -0.003840146 0.020211769 0.000543235 0.004073480 0.004786103 0.011014313 -0.010007073 0.006861936 0.024735189 -0.007201610 0.004297882 0.009101433 -0.000557735 0.009976160 -0.002721182 0.001046615 0.004267450 0.011191786 -0.001924060 0.010898114 -0.003770578 0.002256544 0.001677858 -0.003782873 0.008378083 -0.000820906 0.000360845 -0.005239167 -0.005477953 -0.004982013 0.002156283 0.002045465 -0.001345454 0.016277694 0.002743594 0.003400841 -0.001903198 -0.001524957 -0.004048217 0.002953178 -0.003579703 0.004182557 -0.007878897 -0.003182722 -0.001615074 0.013812478 0.006258746 -0.003325214 -0.001336476 0.005957860 0.002048293 -0.000431706 -0.004425465 0.000003845 0.013402339 -0.005957280 -0.000905685 -0.001548908 -0.000022685 0.005622171 0.000906964 0.003410222 0.000904643 -0.003610528 -0.006055484 0.002899263 -0.000785081 -0.001716329 -0.006459549 0.000500154 0.002895525 0.005378838 -0.000747966 0.005990624 -0.001116977 0.000878815 0.035783287 0.009284083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1170.39142065429 -1170.39147171091 -0.000051056618 -1170.39147017338 0.000001537532 -1170.39150297936 -0.000032805987 -1170.39150320195 -0.000000222589 -1170.39150321491 -0.000000012961 -1170.39150330545 -0.000000090536 -1170.39150330926 -0.000000003813 -1170.39150330959 -0.000000000329 -1170.39150330960 -0.000000000011 -1170.39150330960 0.000000000003 -1170.39150331 11 1.165565108058e+03 -5.264159927834e+03 1.670201039604e+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= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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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-0.03880 -0.01557 0.02524 -0.05663 -0.02143 0.01274 -0.03498 0.13530 -0.10876 -0.00909 -0.03519 -0.02057 -0.02138 -0.01981 0.00074 0.00025 -0.00403 0.01133 -0.00374 0.00417 -0.01005 -0.00017 0.12410 -0.01246 0.03481 0.20191 0.05489 -0.03528 -0.43007 0.22008 -0.24729 -0.11919 0.19365 0.05367 0.25847 -0.19717 0.36385 0.22753 0.74277 -0.12995 0.16047 -0.31436 0.36364 -0.04884 -0.24429 0.33079 -0.12896 -0.33992 -0.18657 0.00551 0.00771 -0.37370 -0.21104 0.23591 0.46138 -0.61664 0.29733 0.14361 -0.67962 -0.41425 0.00435 -0.02102 0.02265 -0.11623 0.00166 -0.01599 -0.17960 0.50993 -0.44723 1.34705 1.56680 -1.43812 1.05903 0.52141 0.03003 -0.15778 -0.17834 0.11912 0.69495 -0.21456 0.36754 -0.39211 0.97154 0.08045 -0.10186 0.02059 0.35969 -0.17604 -0.24977 -0.01342 -0.64551 -0.40214 -2.37758 1.29542 -0.92596 -2.03692 1.34483 0.28200 -0.05409 0.46372 0.03871 0.34475 -0.02252 0.13238 -0.00975 0.16828 -0.34866 -0.00915 -0.02301 -0.04896 -0.05022 0.38348 -0.24632 -0.63062 -0.75998 -0.38118 0.61849 0.29971 -0.24870 -0.55612 -0.06799 -0.21048 0.73903 0.22295 -0.40261 -0.14135 0.40820 -1.50107 -0.16325 -1.06092 -1.45602 -0.31594 2.41687 -1.20422 0.58966 -0.77912 0.35989 1.25812 -0.17243 -0.97811 2.46807 -0.36304 -0.27610 -0.40195 -0.00008 0.00067 -0.00354 -0.00756 -0.07163 -0.02021 -0.00635 -0.10710 0.05193 -0.05435 -0.02948 -0.01796 0.00225 0.01343 0.01198 -0.00967 -0.04775 -0.00560 -0.03347 -0.04675 -0.00149 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 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 0.74382 1.22405 0.97385 1.01257 1.07847 0.93022 1.79325 1.79428 1.79998 0.22861 0.22855 0.22812 0.79621 0.80933 0.88148 0.80616 0.82038 0.93843 1.13237 0.85930 0.94453 0.92953 0.98958 1.12326 1.30427 0.22239 0.33542 0.45864 1.13237 0.85931 0.94814 0.90988 1.01420 1.11306 1.29087 0.21614 0.33321 0.44287 1.15930 0.83106 0.82142 0.72737 0.89608 0.90377 1.23145 0.05538 0.04374 0.42653 1.17444 0.81402 0.74385 0.55425 0.85809 0.75128 0.93719 0.03820 -0.00975 0.15574 1.17428 0.81412 0.72539 0.63748 0.85738 0.89638 0.91833 0.09366 0.12199 0.17507 1.17435 0.81421 0.73179 0.63747 0.79517 0.92230 0.90786 0.03939 0.16288 0.20216 1.17439 0.81410 0.74427 0.63490 0.72354 0.94336 0.92918 0.06353 0.16423 0.15739 1.17434 0.81424 0.73489 0.61402 0.87183 0.87930 0.88257 0.09089 0.12410 0.12730 1.17437 0.81402 0.76890 0.26858 0.76202 0.94688 0.84937 -0.01627 -0.02685 0.21924 1.17437 0.81402 0.76837 0.27201 0.91022 0.79846 0.84997 -0.08739 0.03572 0.21942 1.17430 0.81435 0.73516 0.69326 0.93507 0.80177 0.93760 0.22092 0.09918 0.22522 1.17455 0.81401 0.74266 0.75823 0.81506 0.84171 0.90408 0.16366 0.20460 0.15564 1.17435 0.81410 0.74901 0.55714 0.92003 0.92273 0.78479 0.04138 0.15864 0.25010 1.17435 0.81410 0.74893 0.56163 0.89763 0.94576 0.78465 0.08071 0.12238 0.24716 1.17440 0.81419 0.75303 0.52464 0.90917 0.92893 0.77096 0.02555 0.07406 0.25178 1.17440 0.81418 0.75310 0.52428 0.93529 0.90289 0.77067 0.14522 -0.04698 0.25205 0.51294 0.25238 0.50898 0.26141 0.51231 0.28970 0.51244 0.29843 0.51346 0.23768 0.51317 0.25886 0.51036 0.26855 0.51187 0.25723 0.51501 0.25934 0.51328 0.25002 0.50984 0.28791 0.51407 0.26298 0.51166 0.22627 0.51099 0.21827 0.51180 0.24292 0.51143 0.23920 0.51569 0.25610 0.51568 0.25537 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 -0.087763 -0.299294 -0.260048 -0.096104 -0.017312 -0.414070 -0.387596 -0.348894 -0.313491 0.239735 0.244812 -0.636815 -0.574192 -0.372259 -0.377306 -0.226699 -0.225097 0.234685 0.229607 0.197988 0.189136 0.248856 0.227966 0.221091 0.230907 0.225648 0.236704 0.202251 0.222950 0.262064 0.270736 0.245276 0.249367 0.228215 0.228948 0.00000 1.77595405e-01 6.63485641e-01 3.27147364e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4514 1.6864 0.0832 1.7478 -125.7032 -106.9312 -110.5948 -8.8558 0.9228 1.9552 -11.2935 7.4785 3.8150 -8.8558 0.9228 1.9552 388.8262 54.5167 -9.3954 69.9222 102.5804 -5.1703 42.9698 5.2374 -4.3374 -1.8305 -10505.5148 -1249.1342 -229.7534 -713.8931 162.4549 -215.7105 -51.7530 57.7528 -43.8322 -1854.7074 -1714.2675 -259.6749 -11.5323 21.7924 -82.2424 0 -1170.3915033 5.217E-9 8.516E-6 -8.3964377,5.5601141,2.8363235,-6.5840626,0.6860904,1.4536335 C01[X(C13H18Cl1N1O2)] 0.1775954 0.6634856 0.0327147 @ 0.000008528 0.000013617 0.000003602 -0.000000570 0.000006349 0.000002263 -0.000007489 -0.000016633 0.000010217 0.000002719 0.000010846 0.000027522 -0.000006159 -0.000006522 0.000001404 0.000005102 -0.000012306 -0.000003978 -0.000018546 0.000007564 -0.000001706 -0.000005936 -0.000000816 0.000000258 0.000019043 0.000020090 -0.000022840 0.000003909 -0.000005767 -0.000006426 0.000011266 0.000013964 0.000000350 0.000013058 -0.000025336 -0.000021759 -0.000016317 -0.000016271 0.000016816 -0.000001637 0.000000422 -0.000007972 -0.000002046 -0.000004779 -0.000001795 0.000001867 -0.000006832 -0.000009164 -0.000000415 0.000001631 -0.000004035 0.000001646 0.000003885 0.000001965 -0.000000226 0.000000435 0.000002054 -0.000002136 0.000001931 0.000005246 0.000001027 0.000006359 0.000000655 0.000004927 0.000001031 -0.000005376 -0.000001205 -0.000002003 0.000011239 -0.000001897 -0.000005499 0.000005326 -0.000006258 0.000002680 0.000011579 -0.000000750 0.000004064 0.000007882 0.000000323 0.000003267 -0.000006297 0.000000170 0.000009957 -0.000001476 -0.000003599 0.000002576 -0.000001405 0.000001347 0.000005245 0.000004783 0.000000022 -0.000002318 0.000007138 0.000000576 -0.000002283 -0.000010480 -0.000001986 -0.000003221 0.000001768 0.000001265 -0.000002135 -0.000011835 0.000000377 -0.000003194 -0.000005523 237.5975999999999 AuxInfo=1/0/N:12,17,16,15,14,6,13,7,9,8,5,11,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:35ClOONCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s3s5;s4;s2;s3s10;s4;s1s9;s10;s11;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000057699 EM64L-G09RevD.01 23-May-2017 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:12,17,16,15,14,6,13,7,9,8,5,11,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:35ClOONCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s3s5;s4;s2;s3s10;s4;s1s9;s10;s11;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28827.inp" -scrdir="/scratch/" chk=000057699-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 000057699 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| 0.000143 0.000041 0.121567 0.028708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.856393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.0022447107 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:12,17,16,15,14,6,13,7,9,8,5,11,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:35ClOONCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s3s5;s4;s2;s3s10;s4;s1s9;s10;s11;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.738772 0.000000 8.671343 2.922391 0.000000 4.151198 4.279887 6.318826 0.000000 6.706426 1.490973 2.477965 3.868514 0.000000 5.349565 2.426311 3.857211 2.510145 1.531137 0.000000 5.201869 2.916354 5.031389 1.479320 2.553872 1.544766 0.000000 7.314090 2.459685 1.478238 5.073879 1.535269 2.564155 3.936336 0.000000 2.821592 5.302405 6.849599 1.479511 4.527983 3.161009 2.501779 5.566696 0.000000 9.048636 1.415386 2.481615 5.686060 2.434765 3.718154 4.290725 2.776864 6.665341 0.000000 9.449581 2.481673 1.414761 6.544394 2.796936 4.265550 5.154281 2.416048 7.317193 1.422218 0.000000 4.915288 5.062506 7.465574 1.476306 4.997498 3.794578 2.482774 6.311913 2.473927 6.427571 7.479474 0.000000 1.901371 6.191052 7.537794 2.450999 5.370957 3.883997 3.633469 6.130206 1.535310 7.561264 8.133908 3.297533 0.000000 10.134918 2.422498 3.759461 6.471254 3.722393 4.848392 5.117621 4.176778 7.598476 1.409800 2.451948 6.949778 8.555147 0.000000 10.835234 3.760105 2.419970 7.920066 4.195100 5.673838 6.508946 3.705671 8.705901 2.452725 1.409414 8.795759 9.542275 2.831624 0.000000 11.439643 3.720446 4.238556 7.861614 4.861500 6.124235 6.482190 5.031415 8.946162 2.442741 2.824378 8.352432 9.904825 1.411703 2.450302 0.000000 11.755352 4.239931 3.718068 8.498199 5.049396 6.468918 7.077432 4.843957 9.435946 2.825113 2.441863 9.180626 10.345783 2.450227 1.411567 1.416570 0.000000 6.845297 2.111898 2.677469 4.171312 1.111045 2.190344 2.800626 2.168666 4.644807 2.773029 2.994956 5.259480 5.692370 3.970862 4.268706 5.004819 5.122807 0.000000 5.542555 2.677785 4.174067 2.752219 2.172263 1.105767 2.169618 2.805143 3.565417 3.939452 4.530975 3.921529 3.924924 4.995970 5.914758 6.276133 6.665056 3.102890 0.000000 4.610545 3.387761 4.133858 2.760795 2.151837 1.108576 2.190288 2.783353 2.855397 4.553340 4.842661 4.208691 3.428654 5.784465 6.232101 6.989644 7.178870 2.532350 1.785834 0.000000 5.425446 3.228825 5.102264 2.164575 2.751029 2.187154 1.119738 4.202365 2.743102 4.441518 5.222246 2.980996 4.132699 5.246264 6.512857 6.536369 7.080336 2.530634 3.094096 2.573190 0.000000 6.151762 2.550491 5.160972 2.105034 2.794919 2.159317 1.103727 4.216216 3.417542 3.888931 4.990488 2.543522 4.464864 4.463049 6.273098 5.864078 6.640379 3.152538 2.472517 3.084877 1.784081 0.000000 6.858714 3.432940 2.062342 5.266538 2.193276 2.857446 4.288348 1.101828 5.465876 3.819279 3.304744 6.629397 5.922408 5.227832 4.475628 6.034930 5.724502 2.539505 3.198611 2.626500 4.465475 4.805882 0.000000 7.508991 2.695532 2.122706 5.239128 2.179636 2.825513 4.252493 1.108166 5.852481 3.028986 2.804539 6.427165 6.207557 4.310415 4.006866 5.168884 5.048130 3.090631 2.613448 3.155893 4.765651 4.407860 1.809335 0.000000 2.944778 6.071095 7.712199 2.159380 5.369338 4.110968 3.184282 6.507271 1.111914 7.412923 8.118087 2.567560 2.177963 8.257108 9.478518 9.601572 10.147895 5.328893 4.596217 3.844643 3.150934 3.993115 6.406045 6.869887 0.000000 3.000225 5.042569 6.190315 2.133441 4.027842 2.842123 2.527827 4.965812 1.105111 6.315620 6.790863 3.352390 2.165853 7.368099 8.159359 8.648617 8.994841 3.991749 3.487602 2.259886 2.505616 3.602886 4.722236 5.406158 1.778562 0.000000 5.851234 4.760286 7.393018 2.122175 5.002465 3.938378 2.717282 6.303124 3.412769 6.068724 7.238445 1.104126 4.104706 6.427041 8.501717 7.824004 8.758041 5.398342 3.873929 4.587878 3.383928 2.328820 6.784366 6.295723 3.651785 4.211409 0.000000 5.347837 5.393241 7.810687 2.176233 5.354424 4.334054 2.844591 6.779016 2.875506 6.684574 7.756918 1.117578 3.978126 7.120053 9.022529 8.485289 9.344614 5.400826 4.681819 4.726660 2.931046 2.881039 7.092776 7.041922 2.595609 3.613983 1.800222 0.000000 4.543437 6.047155 8.359069 2.124345 5.903647 4.573335 3.426769 7.121766 2.664833 7.432630 8.452041 1.104643 3.041373 7.978752 9.790629 9.387114 10.208357 6.212236 4.571181 4.835387 3.951682 3.582202 7.356252 7.162772 2.606088 3.721741 1.781993 1.794730 0.000000 2.437917 6.718456 8.329631 2.739461 6.090103 4.566686 4.127606 6.911216 2.204552 8.119660 8.816375 3.118165 1.100018 9.001602 10.223357 10.384240 10.935462 6.485256 4.445325 4.305440 4.727616 4.765910 6.811054 6.882701 2.565103 3.101709 3.847736 3.885367 2.525441 0.000000 2.444777 5.841463 6.948748 2.766157 4.962538 3.495617 3.675889 5.494400 2.196969 7.162490 7.629069 3.847087 1.099117 8.232648 9.029676 9.544879 9.899348 5.435254 3.344643 2.975290 4.328059 4.492113 5.249883 5.451134 3.104196 2.501930 4.456446 4.662428 3.728702 1.807357 0.000000 10.038149 2.614119 4.636232 6.145747 4.061878 4.916763 4.894223 4.793842 7.391329 2.158579 3.434657 6.405230 8.373297 1.094734 3.926087 2.192815 3.452446 4.347238 5.012134 5.945707 5.076939 4.059237 5.848043 4.865214 7.978179 7.308649 5.775163 6.541141 7.425066 8.704677 8.142969 0.000000 11.260173 4.635356 2.609602 8.644737 4.809557 6.289549 7.255302 4.046425 9.308670 3.434545 2.157437 9.620757 10.087575 3.925863 1.094546 3.452897 2.193507 4.824628 6.545967 6.699036 7.226219 7.136625 4.608648 4.375009 10.103818 8.672872 9.394114 9.862272 10.592505 10.834027 9.521279 5.020120 0.000000 12.298403 4.593530 5.333351 8.569274 5.835134 7.019124 7.231125 6.094808 9.725302 3.432452 3.919234 8.910060 10.712226 2.172692 3.443521 1.094870 2.183961 5.964926 7.138831 7.936113 7.280706 6.506895 7.112634 6.188095 10.327882 9.497595 8.300328 8.992589 9.942083 11.124551 10.397870 2.526053 4.363529 0.000000 12.817142 5.334711 4.590822 9.589718 6.112402 7.549312 8.163878 5.818432 10.516594 3.919956 3.431609 10.257965 11.429865 3.443452 2.172463 2.183876 1.094856 6.140192 7.740980 8.231158 8.135281 7.720849 6.640376 6.008527 11.218656 10.053321 9.821191 10.398315 11.290699 12.027847 10.971924 4.362842 2.527186 2.520721 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:12,17,16,15,14,6,13,7,9,8,5,11,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:35ClOONCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s3s5;s4;s2;s3s10;s4;s1s9;s10;s11;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0747938 0.1343705 0.1212649 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= 8650 LenP2D= 27645. 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 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1170.14398293694 -1170.19752707918 -0.053544142241 -1170.35010094178 -0.152573862596 -1170.36985609995 -0.019755158172 -1170.38985433884 -0.019998238891 -1170.39135531907 -0.001500980229 -1170.39140768064 -0.000052361567 -1170.39142067108 -0.000012990438 -1170.39156215202 -0.000141480944 -1170.39156223543 -0.000000083405 -1170.39156243232 -0.000000196897 -1170.39156253429 -0.000000101972 -1170.39156254317 -0.000000008877 -1170.39156254366 -0.000000000491 -1170.39156254366 -0.000000000001 -1170.39156254367 -0.000000000009 -1170.39156254 16 1.165564789180e+03 -5.264159243856e+03 1.670200647422e+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=269605965. 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= 3.16D+02 9.19D+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= 9.24D+01 2.27D+00. 105 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 4.27D-01 7.42D-02. 105 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 1.40D-04 9.68D-04. 60 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 2.39D-08 2.20D-05. 5 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 3.59D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 8.64D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 487 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.425 -18.740 161.765 2.598 4.121 98.470 349.225 -34.467 307.354 4.843 19.764 163.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2076.100S 2017-05-23T15:01:31.000+02:00 -100.68068 -18.79729 -18.79662 -14.00407 -9.97495 -9.96609 -9.96433 -9.96393 -9.95219 -9.93716 -9.93159 -9.92273 -9.91393 -9.90669 -9.90594 -9.90453 -9.90420 -9.15931 -6.98477 -6.97164 -6.97143 -0.98979 -0.95577 -0.85117 -0.78138 -0.76182 -0.73729 -0.69034 -0.67790 -0.66896 -0.65092 -0.61813 -0.58600 -0.56470 -0.55479 -0.52840 -0.51915 -0.49293 -0.47084 -0.45526 -0.44440 -0.43712 -0.41925 -0.40989 -0.40437 -0.39603 -0.39579 -0.38537 -0.37689 -0.36975 -0.36155 -0.35707 -0.35016 -0.33534 -0.33255 -0.32739 -0.32397 -0.32137 -0.31645 -0.30959 -0.29003 -0.27619 -0.26213 -0.24952 -0.24755 -0.20952 -0.18712 -0.17500 -0.03550 -0.02452 -0.02267 0.01939 0.05958 0.06578 0.07384 0.08286 0.08972 0.09692 0.10214 0.10554 0.11600 0.12440 0.12583 0.13404 0.13842 0.14503 0.14747 0.15064 0.15506 0.15981 0.16032 0.16574 0.17105 0.18286 0.18885 0.19367 0.20211 0.20693 0.22052 0.22367 0.22900 0.23310 0.23710 0.25145 0.25498 0.26298 0.26872 0.27412 0.28305 0.29319 0.29948 0.31110 0.32444 0.33469 0.33948 0.34147 0.35346 0.35673 0.35799 0.36211 0.36838 0.37633 0.38414 0.38870 0.39128 0.40286 0.40717 0.41129 0.41606 0.41937 0.43179 0.43919 0.44518 0.46336 0.47344 0.48744 0.49444 0.50767 0.50833 0.55772 0.59304 0.60835 0.61372 0.61811 0.62937 0.63277 0.67283 0.69707 0.69750 0.71366 0.74770 0.77956 0.81390 0.82705 0.83698 0.85081 0.85688 0.86525 0.88492 0.89761 0.91147 0.93171 0.93739 0.94121 0.95801 0.96560 0.97737 0.99683 1.01292 1.03241 1.04548 1.05974 1.07163 1.08275 1.09689 1.11211 1.11784 1.13607 1.15108 1.15734 1.17609 1.18336 1.19367 1.21379 1.26681 1.30041 1.30713 1.35749 1.42496 1.46593 1.51998 1.77466 1.80413 5.91119 5.91262 5.93046 8.66520 22.28744 22.45887 22.49407 22.52984 22.54489 22.56008 22.57997 22.60763 22.61456 22.62686 22.66049 22.66518 22.76999 31.51933 41.55296 41.56812 217.53869 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 -0.087789 -0.299276 -0.260046 -0.096147 -0.017312 -0.413995 -0.387660 -0.348876 -0.313436 0.239791 0.244708 -0.636920 -0.574156 -0.372227 -0.377283 -0.226703 -0.225085 0.234653 0.229602 0.197982 0.189137 0.248904 0.227947 0.221093 0.230917 0.225641 0.236734 0.202252 0.222967 0.262064 0.270741 0.245248 0.249361 0.228227 0.228941 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 -0.087789 -0.299276 -0.260046 -0.096147 0.217342 0.013589 0.050381 0.100165 0.143122 0.239791 0.244708 0.025032 -0.041352 -0.126979 -0.127922 0.001524 0.003856 0.00000 -2.10640080e-01 6.54005615e-01 2.72115204e-02 2.30424618e+02 -1.87403640e+01 1.61765400e+02 2.59785952e+00 4.12137980e+00 9.84699084e+01 -4.5566 -0.0031 -0.0031 -0.0018 4.2645 13.7590 17.8045 21.5708 46.6353 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 17.6968 21.2036 46.4895 55.8860 79.4140 105.6807 122.9382 157.5966 160.8184 178.6033 217.1371 226.0741 249.8835 289.6507 290.4703 354.0292 381.1218 416.1342 442.9149 450.1390 467.8989 482.8707 511.1695 545.0563 566.0553 645.9082 651.8221 712.1022 714.9795 753.8158 768.8005 773.2342 819.0442 831.1877 847.3042 867.5037 931.8091 958.0784 965.5945 968.6460 993.9523 1016.0693 1027.4892 1052.3122 1059.6449 1072.8114 1081.5902 1088.5268 1098.6169 1111.2948 1127.4782 1160.8294 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