Gaussian 09 GINC-KIMIK2021 CBGUSER 000243927 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.1641999999998 0 1 AuxInfo=1/0/N:15,21,19,20,16,17,12,13,11,8,14,10,9,7,18,6,2,5,3,4,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34OOO1O1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;s1;s7;s6s7;s9;s1;s8;s10s12;s11;s8;s14;s14;s2s5s10;s16;s17;s19s20;s11;s11;s12;s13;s15;s15;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3541.inp" -scrdir="/scratch/" chk=000243927.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243927 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 16 16 16 16 16 14 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 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 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 (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 1 1 2 2 3 4 5 6 7 7 8 8 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 7 11 18 34 6 6 18 9 8 9 12 15 10 13 18 14 22 23 13 24 25 16 17 26 27 28 19 29 20 30 21 31 21 32 33 1.3795 1.4782 1.3728 0.9988 1.213 1.2182 1.2061 1.4926 1.4198 1.4048 1.3968 1.4878 1.4066 1.3983 1.4911 1.5001 1.1028 1.1077 1.3999 1.0926 1.0949 1.4027 1.4031 1.1049 1.0998 1.1001 1.3976 1.0881 1.3971 1.0941 1.3988 1.0885 1.3989 1.0893 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 18 3 3 4 1 1 8 7 7 12 6 6 7 9 9 13 1 1 1 14 14 22 8 8 13 10 10 12 11 11 16 8 8 8 26 26 27 14 14 19 14 14 20 2 2 5 16 16 21 17 17 21 19 19 20 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 34 4 9 9 8 9 9 12 15 15 7 10 10 13 18 18 14 22 23 22 23 23 13 24 24 12 25 25 16 17 17 26 27 28 27 28 28 19 29 29 20 30 30 5 10 10 21 31 31 21 32 32 20 33 33 115.195 112.7262 125.8137 117.056 117.1291 118.0711 120.7353 120.8378 118.4608 120.2034 121.3336 119.5669 120.7804 119.6132 119.6472 123.6824 116.6673 103.5114 106.4592 109.4271 113.8268 112.8566 110.2756 120.8899 119.7524 119.357 120.5504 119.6462 119.7993 120.2885 119.7173 119.9938 111.689 111.5321 111.9602 107.4055 106.611 107.3564 119.8589 120.216 119.924 119.8724 119.9613 120.1653 120.6014 110.7574 128.579 120.1247 119.9006 119.9744 120.1249 119.8087 120.0659 120.022 119.9931 119.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 7 34 34 3 3 4 4 1 1 9 9 1 1 8 8 7 7 15 15 7 7 7 12 12 12 6 6 7 7 9 9 18 18 9 9 13 13 1 1 22 22 23 23 8 8 24 24 11 11 17 17 11 11 16 16 14 14 29 29 14 14 30 30 16 16 31 31 17 17 32 32 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 11 11 11 18 18 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 15 15 15 15 15 15 10 10 10 10 13 13 13 13 18 18 18 18 14 14 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 9 14 22 23 5 10 7 10 7 10 12 15 12 15 6 10 6 10 13 24 13 24 26 27 28 26 27 28 13 18 13 18 12 25 12 25 2 5 2 5 16 17 16 17 16 17 10 25 10 25 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 -101.439 85.3524 -161.6366 78.0841 -41.0828 -4.2473 178.3822 115.0478 -62.6577 -64.5894 117.7051 -173.4154 6.0555 -0.2141 179.2568 -4.3719 173.3606 -177.3918 0.3407 0.0386 179.732 -179.426 0.2673 -13.9038 106.2949 -133.3819 165.5516 -74.2497 46.0735 177.4149 -1.916 -0.2896 -179.6204 0.1177 -179.1432 179.4946 0.2337 -44.75 138.1454 135.9008 -41.2039 -89.9847 89.8283 25.1445 -155.0425 151.8179 -28.3691 0.008 179.2678 -179.6865 -0.4268 -179.5213 0.8624 0.6662 -178.9501 179.5824 -0.7848 -0.6041 179.0287 -0.2953 179.9338 179.322 -0.4488 0.1708 179.9344 -179.4613 0.3023 -0.1379 -179.9353 179.6328 -0.1646 0.2004 179.9979 -179.5626 0.2349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10128 LenP2D= 32619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.79D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00203 0.00665 0.00777 0.01175 0.01534 0.01553 0.01616 0.01837 0.01966 0.01997 0.02064 0.02081 0.02085 0.02097 0.02102 0.02103 0.02108 0.02109 0.02113 0.02114 0.02118 0.02253 0.02605 0.03928 0.06094 0.07153 0.07247 0.07345 0.07448 0.08307 0.11186 0.13812 0.15756 0.15840 0.15970 0.15994 0.16000 0.16001 0.16001 0.16003 0.16016 0.16054 0.16177 0.21653 0.21991 0.22263 0.22396 0.22654 0.23440 0.24054 0.24657 0.24948 0.24999 0.25030 0.25106 0.25253 0.25327 0.26707 0.31287 0.31790 0.32940 0.33108 0.33240 0.33352 0.33471 0.33701 0.33775 0.34110 0.34253 0.34400 0.34521 0.34905 0.34958 0.34994 0.35052 0.36028 0.40980 0.41527 0.41774 0.42184 0.44393 0.45105 0.45350 0.45632 0.45792 0.45922 0.46786 0.47795 0.48175 0.49496 0.50851 0.71579 0.77354 0.97265 1.01021 RFO step: Lambda=-3.07565076D-07. 1 2 3 0.00179058 0.00000270 0.00000000 0.00000228 0.00000013 0.00000013 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 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 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 2.65537 2.86375 2.63381 1.87862 2.42078 2.43490 2.36801 2.81407 2.69149 2.67844 2.67725 2.86001 2.67874 2.67829 2.82070 2.84719 2.09143 2.08827 2.65832 2.07011 2.06751 2.67720 2.68176 2.08437 2.09298 2.08414 2.67091 2.07367 2.66681 2.07149 2.67163 2.07046 2.67522 2.07032 2.07092 2.01479 1.92055 2.18407 2.05355 2.04481 2.10873 2.07470 2.09436 2.06067 2.09912 2.12294 2.02294 2.13333 2.12536 2.05409 2.19155 2.03707 1.87880 1.89340 1.86572 1.94732 1.95560 1.91968 2.12098 2.07640 2.08579 2.11074 2.05544 2.11699 2.10619 2.09410 2.08289 1.93059 1.94138 1.93689 1.87806 1.90249 1.87234 2.10314 2.08795 2.09209 2.09789 2.08275 2.10253 2.13955 1.96557 2.17720 2.09251 2.09502 2.09565 2.09776 2.09165 2.09377 2.09216 2.09533 2.09569 -1.50186 1.75120 -3.00275 1.17076 -0.89871 -0.07178 3.11253 1.91359 -1.16907 -1.18822 2.01230 -3.03469 0.07490 -0.00581 3.10378 -0.03383 3.04912 -3.06490 0.01805 -0.00796 3.12763 -3.11709 0.01849 -0.51568 1.57045 -2.62962 2.59275 -1.60430 0.47881 3.06335 -0.11230 -0.01588 3.09165 0.00191 -3.13549 -3.10867 0.03712 -0.31860 2.86680 2.78923 -0.30856 -1.84850 1.29235 0.22699 -2.91535 2.38823 -0.75411 0.01002 -3.13592 -3.12553 0.01172 -3.14096 0.00246 0.00137 -3.13840 -3.13722 -0.00242 0.00363 3.13844 -0.00415 3.13922 3.13561 -0.00421 -0.00585 3.13867 -3.14058 0.00394 0.00194 -3.14051 -3.14143 -0.00070 0.00305 -3.13769 -3.14148 0.00098 0.00008 0.00021 -0.00006 -0.00001 0.00007 -0.00018 0.00005 0.00003 -0.00001 -0.00007 -0.00001 -0.00004 0.00000 -0.00003 0.00008 -0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00007 0.00003 -0.00003 -0.00006 0.00009 -0.00006 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00003 -0.00005 0.00002 -0.00004 -0.00003 0.00001 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00006 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00002 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00052 -0.00012 -0.00005 0.00001 -0.00015 0.00010 -0.00011 -0.00001 0.00003 -0.00002 -0.00011 0.00006 -0.00009 0.00037 -0.00009 0.00000 -0.00006 0.00013 -0.00002 0.00000 -0.00010 0.00011 0.00005 0.00000 0.00004 0.00004 0.00000 0.00002 0.00000 0.00002 0.00002 0.00006 0.00000 0.00002 -0.00003 0.00038 0.00000 -0.00035 0.00035 -0.00036 0.00019 0.00010 0.00009 -0.00009 0.00001 0.00048 -0.00025 -0.00026 0.00024 -0.00022 -0.00004 -0.00024 -0.00026 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-0.00011 -0.00004 0.00005 0.00012 -0.00011 -0.00003 -0.00004 0.00004 -0.00007 -0.00002 -0.00007 -0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00011 -0.00011 -0.00005 0.00016 -0.00016 0.00027 -0.00010 0.00005 0.00002 -0.00007 0.00011 -0.00018 0.00005 0.00004 -0.00005 0.00003 -0.00001 -0.00026 0.00008 -0.00005 0.00012 0.00010 0.00001 -0.00001 -0.00001 -0.00005 0.00009 -0.00004 -0.00006 0.00009 -0.00003 0.00003 -0.00009 0.00000 -0.00002 0.00006 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00098 -0.00114 0.00076 0.00097 0.00094 -0.00031 -0.00026 0.00056 0.00093 0.00047 0.00083 -0.00016 -0.00042 0.00003 -0.00024 0.00069 0.00033 0.00054 0.00017 0.00001 -0.00013 0.00029 0.00014 -0.00067 -0.00073 -0.00077 -0.00095 -0.00101 -0.00105 -0.00079 -0.00009 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0.00007 0.00002 0.00000 -0.00005 0.00005 0.00018 -0.00018 0.00000 0.00005 0.00002 -0.00007 -0.00008 0.00007 0.00001 0.00004 -0.00009 0.00005 -0.00233 -0.00171 0.00077 0.00094 0.00091 0.00029 0.00040 0.00151 0.00251 0.00127 0.00227 0.00067 0.00074 0.00007 0.00014 0.00071 -0.00029 0.00136 0.00036 -0.00029 -0.00036 -0.00036 -0.00043 -0.00462 -0.00493 -0.00481 -0.00455 -0.00486 -0.00474 -0.00160 -0.00143 -0.00057 -0.00040 0.00035 0.00023 0.00020 0.00009 -0.00170 -0.00159 -0.00152 -0.00142 0.00043 0.00055 -0.00023 -0.00010 0.00049 0.00062 0.00008 0.00019 0.00014 0.00026 0.00002 0.00002 -0.00011 -0.00010 -0.00002 0.00022 0.00010 0.00035 0.00004 -0.00003 0.00004 -0.00004 -0.00003 -0.00002 -0.00028 -0.00026 0.00003 0.00003 0.00011 0.00010 -0.00004 -0.00003 -0.00005 -0.00005 2.65562 2.86470 2.63364 1.87857 2.42092 2.43465 2.36807 2.81402 2.69159 2.67837 2.67721 2.85986 2.67884 2.67812 2.82105 2.84703 2.09139 2.08819 2.65846 2.07009 2.06752 2.67709 2.68190 2.08441 2.09296 2.08417 2.67095 2.07367 2.66678 2.07147 2.67162 2.07048 2.67528 2.07032 2.07093 2.01475 1.92082 2.18396 2.05315 2.04533 2.10821 2.07516 2.09436 2.06081 2.09904 2.12287 2.02353 2.13290 2.12514 2.05437 2.19128 2.03707 1.87855 1.89289 1.86567 1.94755 1.95585 1.91995 2.12088 2.07647 2.08582 2.11064 2.05544 2.11710 2.10648 2.09373 2.08298 1.93074 1.94142 1.93699 1.87771 1.90251 1.87236 2.10305 2.08802 2.09211 2.09789 2.08270 2.10258 2.13974 1.96539 2.17720 2.09256 2.09505 2.09558 2.09768 2.09172 2.09378 2.09220 2.09524 2.09574 -1.50419 1.74949 -3.00197 1.17170 -0.89780 -0.07149 3.11294 1.91509 -1.16656 -1.18695 2.01457 -3.03402 0.07565 -0.00574 3.10393 -0.03312 3.04883 -3.06354 0.01841 -0.00825 3.12727 -3.11745 0.01806 -0.52031 1.56552 -2.63444 2.58820 -1.60916 0.47407 3.06175 -0.11373 -0.01645 3.09125 0.00226 -3.13525 -3.10847 0.03721 -0.32030 2.86521 2.78770 -0.30997 -1.84808 1.29290 0.22676 -2.91545 2.38872 -0.75349 0.01010 -3.13572 -3.12539 0.01198 -3.14095 0.00248 0.00126 -3.13850 -3.13725 -0.00219 0.00373 3.13879 -0.00411 3.13919 3.13564 -0.00425 -0.00588 3.13865 -3.14086 0.00367 0.00197 -3.14048 -3.14133 -0.00060 0.00301 -3.13772 -3.14153 0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000032 0.007444 0.001790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.071906e-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 1 1 2 2 3 4 5 6 7 7 8 8 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 7 11 18 34 6 6 18 9 8 9 12 15 10 13 18 14 22 23 13 24 25 16 17 26 27 28 19 29 20 30 21 31 21 32 33 1.4052 1.5154 1.3938 0.9941 1.281 1.2885 1.2531 1.4891 1.4243 1.4174 1.4167 1.5135 1.4175 1.4173 1.4927 1.5067 1.1067 1.1051 1.4067 1.0955 1.0941 1.4167 1.4191 1.103 1.1076 1.1029 1.4134 1.0973 1.4112 1.0962 1.4138 1.0956 1.4157 1.0956 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 7 18 3 3 4 1 1 8 7 7 12 6 6 7 9 9 13 1 1 1 14 14 22 8 8 13 10 10 12 11 11 16 8 8 8 26 26 27 14 14 19 14 14 20 2 2 5 16 16 21 17 17 21 19 19 20 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 34 4 9 9 8 9 9 12 15 15 7 10 10 13 18 18 14 22 23 22 23 23 13 24 24 12 25 25 16 17 17 26 27 28 27 28 28 19 29 29 20 30 30 5 10 10 21 31 31 21 32 32 20 33 33 115.439 110.0393 125.1378 117.6596 117.159 120.8214 118.8715 119.9979 118.0679 120.2706 121.6353 115.9059 122.2309 121.7741 117.6907 125.5667 116.7158 107.6473 108.4839 106.8979 111.5732 112.0475 109.9896 121.5235 118.9688 119.5068 120.9368 117.7683 121.2945 120.6759 119.9831 119.341 110.6145 111.2331 110.9759 107.6049 109.0048 107.2771 120.5011 119.6309 119.8679 120.2001 119.3329 120.4659 122.5874 112.6187 124.7443 119.8921 120.0359 120.0719 120.1927 119.8428 119.9642 119.872 120.0538 120.0742 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 11 11 7 7 7 34 34 3 3 4 4 1 1 9 9 1 1 8 8 7 7 15 15 7 7 7 12 12 12 6 6 7 7 9 9 18 18 9 9 13 13 1 1 22 22 23 23 8 8 24 24 11 11 17 17 11 11 16 16 14 14 29 29 14 14 30 30 16 16 31 31 17 17 32 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 11 11 11 18 18 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 15 15 15 15 15 15 10 10 10 10 13 13 13 13 18 18 18 18 14 14 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 9 14 22 23 5 10 7 10 7 10 12 15 12 15 6 10 6 10 13 24 13 24 26 27 28 26 27 28 13 18 13 18 12 25 12 25 2 5 2 5 16 17 16 17 16 17 10 25 10 25 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 -86.0502 100.3362 -172.0446 67.0796 -51.492 -4.1128 178.3351 109.6405 -66.9829 -68.0802 115.2964 -173.8751 4.2917 -0.333 177.8337 -1.9384 174.7018 -175.6059 1.0343 -0.4559 179.1998 -178.5963 1.0594 -29.5463 89.9804 -150.6662 148.5537 -91.9195 27.4338 175.517 -6.4345 -0.91 177.1385 0.1094 -179.6502 -178.1136 2.1269 -18.2546 164.2555 159.811 -17.679 -105.9113 74.046 13.0054 -167.0373 136.8354 -43.2073 0.5742 -179.6748 -179.0797 0.6713 -179.964 0.1408 0.0784 -179.8168 -179.7497 -0.1384 0.2081 179.8194 -0.238 179.864 179.6569 -0.241 -0.3352 179.8325 -179.9421 0.2256 0.1113 -179.9381 -179.9908 -0.0402 0.1745 -179.7761 -179.9933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1641999999998 AuxInfo=1/0/N:15,21,19,20,16,17,12,13,11,8,14,10,9,7,18,6,2,5,3,4,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34OOO1O1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;s1;s7;s6s7;s9;s1;s8;s10s12;s11;s8;s14;s14;s2s5s10;s16;s17;s19s20;s11;s11;s12;s13;s15;s15;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.215784 0.000000 3.645717 3.057326 0.000000 3.034233 3.284741 2.164466 0.000000 5.982128 2.241639 3.907546 4.961130 0.000000 2.850139 2.818817 1.213032 1.218220 4.046427 0.000000 1.379485 4.260787 3.357363 3.007702 4.806963 2.504133 0.000000 2.400481 5.011346 4.588356 4.358441 5.125113 3.816515 1.419848 0.000000 2.420195 2.913599 2.312231 2.317370 3.611630 1.492598 1.404820 2.456505 0.000000 3.694544 2.357750 3.011490 3.393501 2.433346 2.520993 2.430045 2.827744 1.406649 0.000000 1.478150 5.608762 4.341443 2.954993 6.810290 3.348898 2.413294 3.344969 3.228031 4.511718 0.000000 3.665685 4.686991 4.950972 4.989329 4.357428 4.297495 2.420145 1.396758 2.805694 2.429990 4.581353 0.000000 4.167018 3.507137 4.313149 4.606175 2.986471 3.798214 2.792501 2.432790 2.424791 1.398254 5.054986 1.399930 0.000000 2.339068 6.597619 4.770870 3.527723 7.850031 4.024577 3.602467 4.605323 4.305117 5.685567 1.500068 5.900383 6.352287 0.000000 2.821390 6.466968 5.802767 5.411072 6.587820 5.023062 2.520901 1.487800 3.814847 4.315461 3.567081 2.515112 3.802456 4.654708 0.000000 3.169987 7.918637 6.001700 4.918198 9.029774 5.322350 4.509066 5.241386 5.443816 6.792485 2.517951 6.619679 7.286730 1.402661 4.892984 0.000000 3.161728 6.450355 4.373922 3.188746 7.868942 3.835815 4.282027 5.509188 4.584929 5.974940 2.511089 6.690602 6.888459 1.403086 5.814696 2.429773 0.000000 4.972202 1.372785 3.120571 3.835560 1.206101 2.998035 3.825444 4.316476 2.555121 1.491134 5.682155 3.763656 2.459698 6.749687 5.804091 7.962897 6.788959 0.000000 4.375080 8.938177 6.756269 5.796465 10.085872 6.240603 5.746742 6.546984 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AuxInfo=1/0/N:15,21,19,20,16,17,12,13,11,8,14,10,9,7,18,6,2,5,3,4,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34OOO1O1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;s1;s7;s6s7;s9;s1;s8;s10s12;s11;s8;s14;s14;s2s5s10;s16;s17;s19s20;s11;s11;s12;s13;s15;s15;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.150473 0.000000 3.535675 2.913264 0.000000 2.959635 3.249194 2.280617 0.000000 6.129240 2.322517 4.403973 5.171779 0.000000 2.748950 2.697412 1.281021 1.288496 4.303828 0.000000 1.405162 4.283039 3.345415 3.019897 4.906648 2.463890 0.000000 2.460460 5.110929 4.585066 4.378155 5.145674 3.786724 1.424275 0.000000 2.430375 2.882332 2.372690 2.372643 3.723461 1.489142 1.417369 2.460913 0.000000 3.741387 2.402245 3.118636 3.457535 2.435207 2.545301 2.476744 2.876118 1.417529 0.000000 1.515430 5.826828 4.538801 3.172904 7.035777 3.541340 2.469899 3.301401 3.396051 4.668808 0.000000 3.730892 4.832816 4.984085 5.027711 4.278596 4.284743 2.436097 1.416742 2.799619 2.457133 4.579917 0.000000 4.224071 3.663614 4.401057 4.667135 2.875265 3.814791 2.822997 2.463750 2.425962 1.417288 5.131584 1.406724 0.000000 2.439454 6.840214 5.091398 3.814161 8.251158 4.326632 3.730264 4.625206 4.560717 5.930672 1.506666 5.963544 6.507329 0.000000 2.910389 6.594706 5.785595 5.442678 6.627946 5.006942 2.547996 1.513453 3.848080 4.389247 3.442506 2.558706 3.855771 4.558968 0.000000 3.429999 8.190978 6.381730 5.225291 9.466696 5.667768 4.718667 5.329108 5.752917 7.083219 2.540689 6.728969 7.481458 1.416714 4.855826 0.000000 3.126933 6.690622 4.719065 3.487459 8.384143 4.159280 4.376468 5.526657 4.842071 6.246020 2.533974 6.774355 7.077188 1.419128 5.717991 2.447717 0.000000 5.018237 1.393754 3.339633 3.923697 1.253095 3.083401 3.878406 4.365358 2.588204 1.492651 5.874918 3.788667 2.477668 7.051658 5.878461 8.302116 7.147136 0.000000 4.620767 9.233426 7.200662 6.135161 10.638460 6.637431 5.979397 6.664040 6.923475 8.298313 3.839836 8.070205 8.783265 2.457101 6.175602 1.413383 2.829533 9.451230 0.000000 4.394773 7.928460 5.772470 4.738844 9.683132 5.401187 5.708099 6.818399 6.182296 7.591434 3.831416 8.103575 8.436966 2.453620 6.869908 2.823244 1.411215 8.450104 2.448777 0.000000 5.013431 9.118724 6.938775 5.934821 10.736226 6.525735 6.397233 7.312586 7.106930 8.520955 4.343683 8.680188 9.207189 2.837029 7.068716 2.447051 2.450523 9.517356 1.413767 1.415664 0.000000 2.141229 6.473166 5.442309 4.118013 7.429071 4.401344 2.788345 3.132505 3.935601 5.035937 1.106740 4.417617 5.209343 2.172820 2.890951 2.655309 3.451823 6.347893 4.061835 4.619040 4.863814 0.000000 2.119251 5.191989 4.317797 2.514426 6.595482 3.170445 2.648037 3.614878 3.170889 4.368461 1.105064 4.682273 4.988476 2.177426 4.079314 3.368452 2.764992 5.404264 4.560787 4.132088 4.865896 1.811688 0.000000 4.621449 5.786532 6.048167 6.104988 4.923680 5.379492 3.428961 2.170375 3.894964 3.443744 5.387729 1.095455 2.167225 6.760682 2.761018 7.377880 7.682980 4.644795 8.732193 8.987161 9.457620 5.046498 5.561998 0.000000 5.317510 3.958458 5.168665 5.556276 2.517390 4.694321 3.916970 3.459187 3.410118 2.156521 6.201508 2.185128 1.094080 7.592034 4.742251 8.564382 8.142676 2.623945 9.873825 9.505881 10.296779 6.241884 6.005599 2.514663 0.000000 2.527221 6.942759 5.661886 5.386515 7.201390 4.988426 2.689323 2.163937 4.075809 4.877485 3.114266 3.411886 4.584448 3.931914 1.103000 4.085019 5.091523 6.359229 5.317088 6.119597 6.218348 2.678962 3.981308 3.741636 5.543698 0.000000 3.336058 7.009992 6.417957 5.692969 7.150895 5.481303 3.083536 2.175168 4.365303 4.915408 3.376977 3.109236 4.379047 4.525675 1.107555 4.709420 5.800026 6.373553 6.072539 6.949212 7.067985 2.539489 3.933446 3.215864 5.225791 1.783888 0.000000 3.903542 7.221864 6.512240 6.406123 6.922182 5.842027 3.417480 2.168389 4.588576 4.888991 4.538286 2.709274 4.092367 5.598619 1.102878 5.788686 6.754511 6.339545 7.055283 7.862761 7.997305 3.961804 5.174120 2.502855 4.808124 1.795893 1.780048 0.000000 3.621761 8.545342 6.919566 5.786571 9.606305 6.128286 4.747638 5.064485 5.948731 7.180048 2.749278 6.452289 7.371390 2.179099 4.322210 1.097340 3.441975 8.499457 2.178663 3.920577 3.440887 2.408513 3.664223 6.962207 8.426765 3.591228 4.039863 5.174818 0.000000 3.090159 5.772899 3.883232 2.563226 7.608811 3.346467 4.118334 5.421170 4.266208 5.627988 2.731516 6.529901 6.618748 2.177082 5.899086 3.438463 1.096183 6.363449 3.925695 2.182161 3.446590 3.793690 2.610922 7.519266 7.642738 5.407262 6.049757 6.943389 4.343734 0.000000 5.489103 10.258156 8.222351 7.197371 11.579054 7.662540 6.817289 7.353233 7.855716 9.203979 4.718114 8.767349 9.587166 3.448527 6.673575 2.179066 3.925174 10.412876 1.095643 3.442586 2.179798 4.750098 5.494177 9.338503 10.670427 5.785777 6.512727 7.461651 2.508282 5.021333 0.000000 5.150560 8.092925 5.892949 4.986004 9.982165 5.684104 6.392800 7.602106 6.670055 8.049920 4.707448 8.823722 9.020036 3.445091 7.787374 3.918807 2.174974 8.754514 3.441480 1.095564 2.180284 5.582854 4.856506 9.760437 10.061700 7.056225 7.918978 8.780184 5.016138 2.512193 4.347985 0.000000 6.070941 10.074654 7.812619 6.892846 11.738743 7.490623 7.461183 8.377388 8.142017 9.559006 5.439563 9.748161 10.269956 3.932912 8.096734 3.440735 3.442954 10.519791 2.179803 2.181730 1.095883 5.939945 5.941244 10.519446 11.358894 7.207702 8.103015 8.993040 4.346714 4.352211 2.511612 2.512024 0.000000 6.126392 0.994123 3.598328 4.069266 2.413438 3.587478 5.269264 6.058640 3.863219 3.266848 6.791090 5.676379 4.416608 7.761662 7.554260 9.129706 7.524595 1.969873 10.134891 8.712752 9.950197 7.451873 6.120286 6.573693 4.520200 7.918224 7.973538 8.142094 9.514633 6.558306 11.174085 8.792082 10.875621 0.000000 0.6141797 0.1763088 0.1421671 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10016 LenP2D= 32192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.01D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1008.40296582037 -1007.81262660380 0.590339216566 -1006.75012601443 1.062500589369 -1008.67447313874 -1.924347124306 -1008.77285559937 -0.098382460630 -1008.77827425359 -0.005418654217 -1008.88600010150 -0.107725847915 -1008.89689476966 -0.010894668163 -1008.89762810921 -0.000733339541 -1008.89770234900 -0.000074239790 -1008.89770536047 -0.000003011477 -1008.89787639800 -0.000171037523 -1008.89787485337 0.000001544625 -1008.89787676503 -0.000001911656 -1008.89787683239 -0.000000067364 -1008.89787696124 -0.000000128846 -1008.89787698221 -0.000000020972 -1008.89787698354 -0.000000001335 -1008.89787698367 -0.000000000127 -1008.89787698369 -0.000000000017 -1008.89787698 20 1.005534249961e+03 -5.634339772570e+03 1.981792534590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45649226e-01 1.44934606e+00 -8.79339735e-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 8 8 8 8 8 7 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 1 1 0.000120053 -0.005098133 0.011211926 0.015055873 -0.019447043 -0.020023694 -0.022884686 -0.054626672 0.078965779 0.052830987 -0.026841557 -0.073688788 -0.058753548 0.006149792 0.039191702 -0.030777382 0.072473501 -0.003000484 -0.004688363 0.005650772 0.003413938 0.001184467 -0.006104193 -0.000845505 -0.007735357 0.008210504 -0.003635287 -0.006647247 -0.010351464 0.003028668 0.006908574 -0.001469215 -0.004948223 -0.009323723 0.004603539 -0.000630686 -0.009245481 0.008218577 0.002158374 -0.004215061 0.004508338 -0.013791837 0.015349573 0.008889344 0.004632755 -0.000089382 0.004212005 -0.000870509 -0.006667823 -0.007029454 -0.002034483 0.041662077 0.000249732 -0.024716391 0.007800397 0.006817062 0.003207323 0.000053147 -0.010165909 0.002005834 0.009207002 -0.004006480 0.003314427 0.003846596 0.001407205 -0.003763131 0.003172580 0.002745376 0.001428792 -0.000099009 0.002051361 0.000120019 0.000262397 -0.002302533 0.000096116 -0.002018606 -0.000993426 -0.000918949 -0.000573575 0.002521363 -0.003950945 -0.003103070 0.002137186 0.001000682 -0.001002441 0.005592303 -0.001648696 -0.000167818 0.000055547 -0.001079065 0.004059542 0.002777783 0.001104031 0.000601254 -0.004305910 0.000466031 0.004346901 -0.001833152 0.001360230 0.001531154 0.005303850 0.002840045 0.078965779 0.018638677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.92414438965 -1008.92427559492 -0.000131205271 -1008.92427528669 0.000000308230 -1008.92435215320 -0.000076866513 -1008.92434647214 0.000005681060 -1008.92435242852 -0.000005956379 -1008.92435260954 -0.000000181020 -1008.92435264743 -0.000000037891 -1008.92435265408 -0.000000006647 -1008.92435265425 -0.000000000166 -1008.92435265439 -0.000000000143 -1008.92435265437 0.000000000021 -1008.92435265 12 1.004251995794e+03 -5.570854564920e+03 1.950987906459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -18.824013 -18.812775 -18.811425 -18.795285 -18.779198 -14.220767 -10.056060 -9.994586 -9.988807 -9.963373 -9.962284 -9.953927 -9.940264 -9.938140 -9.920736 -9.914986 -9.913796 -9.912235 -9.911798 -9.909480 -9.907317 -1.121282 -1.031518 -0.972627 -0.965159 -0.950662 -0.826235 -0.783222 -0.759996 -0.734634 -0.705083 -0.678867 -0.672716 -0.654531 -0.624330 -0.606251 -0.558258 -0.551613 -0.547638 -0.531506 -0.507742 -0.495775 -0.478454 -0.467840 -0.457768 -0.446342 -0.440795 -0.430010 -0.425771 -0.422094 -0.418872 -0.412047 -0.400342 -0.383938 -0.379524 -0.374765 -0.370600 -0.362436 -0.355695 -0.350965 -0.341295 -0.327309 -0.323643 -0.304268 -0.302293 -0.290484 -0.275009 -0.273626 -0.263004 -0.253518 -0.247222 -0.241278 -0.237434 -0.230482 -0.226319 -0.137067 -0.106077 -0.071528 -0.052100 -0.041650 -0.022021 0.025547 0.035663 0.058819 0.066011 0.074172 0.086833 0.097277 0.100741 0.110966 0.117062 0.125114 0.127842 0.132873 0.136368 0.139202 0.147439 0.158129 0.159607 0.165216 0.168795 0.173380 0.183610 0.207343 0.208991 0.210548 0.218344 0.221976 0.229504 0.236662 0.247564 0.255208 0.262478 0.267972 0.268688 0.275384 0.287490 0.293480 0.303471 0.313974 0.318610 0.323785 0.329763 0.336037 0.338194 0.340726 0.342767 0.352727 0.359592 0.363827 0.367246 0.377357 0.385288 0.387597 0.393585 0.395642 0.399916 0.405644 0.410258 0.416484 0.419571 0.426724 0.434196 0.443647 0.459366 0.465621 0.479662 0.486242 0.487109 0.506132 0.517758 0.521090 0.548029 0.551115 0.567297 0.591413 0.593456 0.605757 0.612470 0.619552 0.626148 0.632335 0.645552 0.656371 0.665242 0.668777 0.690322 0.704240 0.711882 0.725681 0.739329 0.759840 0.769158 0.782073 0.787926 0.806900 0.830658 0.834755 0.862071 0.862922 0.876268 0.896964 0.911204 0.921148 0.932511 0.961804 0.973644 0.982194 0.997173 1.001730 1.037104 1.052825 1.055714 1.082486 1.091039 1.099905 1.122179 1.145655 1.163848 1.169314 1.189318 1.199125 1.204118 1.268823 1.277832 1.336550 1.359774 1.400276 1.417674 1.490594 1.573176 1.668942 1.682564 1.721709 1.802168 22.236961 22.313663 22.479151 22.521415 22.548577 22.550173 22.569346 22.602378 22.614708 22.651576 22.657305 22.669545 22.683230 22.767245 22.776188 31.316370 41.441117 41.490989 41.515207 41.529275 41.571224 29.115802 29.116324 29.116361 29.116753 29.117068 22.047324 15.956456 15.954775 15.952422 15.957714 15.953263 15.955048 15.953994 15.954396 15.954924 15.955659 15.954986 15.956131 15.956125 15.955836 15.954652 2.508803 2.512226 2.515143 2.805931 2.845640 1.641085 1.503187 1.714309 1.735282 1.677976 1.608376 1.551017 1.921109 1.673122 1.760470 1.760374 1.514731 1.847282 1.508858 1.757442 1.921431 1.851076 1.118558 2.117611 1.863988 1.660204 1.761336 1.354562 1.335272 2.007137 1.530767 1.161881 1.272340 1.321708 1.276993 1.317867 1.653733 1.418983 1.644741 1.751713 1.160737 1.455941 1.394277 1.656090 2.349751 2.203051 1.907099 2.366016 2.304631 1.853023 2.197123 1.929807 1.224476 1.463696 2.723241 1.930000 1.661348 1.547378 1.381371 2.019317 2.056418 1.940295 2.514265 1.681906 1.573945 1.412096 1.548727 1.562954 1.708088 1.247762 1.371460 1.139121 1.903098 1.477202 1.185808 1.482823 1.825903 1.414966 2.035722 1.517262 1.830816 1.394760 1.603841 1.620872 2.039205 1.092863 1.237226 2.831510 1.396603 1.512582 1.607249 1.533506 1.768923 1.371265 1.256379 1.429123 1.665116 1.593661 1.646242 1.970513 1.660008 1.536501 2.370707 2.138089 1.647133 1.530923 1.807827 1.751440 1.833281 1.887195 2.207856 2.167113 1.915578 1.622640 1.689660 1.882554 2.017074 1.644896 1.895375 2.038002 1.854282 2.063774 2.075231 1.850504 2.302862 1.727161 2.196750 2.290491 2.210199 2.325360 2.317885 2.014667 2.012171 2.983597 2.808105 2.689991 2.157975 2.601290 2.875670 2.496122 2.204377 2.295541 1.996620 2.320846 2.218351 2.375435 2.367310 2.362684 2.537986 2.301701 2.439436 2.582952 2.829082 2.537776 2.560354 2.444670 2.731827 2.891773 2.627337 2.844890 2.889112 2.775230 2.945722 2.876539 3.010664 2.938662 2.981047 2.918238 2.917966 2.852839 2.839214 2.858042 2.757646 2.868685 2.778552 2.921355 2.842978 2.936940 2.721010 2.756125 2.857722 2.788262 2.708090 2.852383 3.434249 2.866224 2.959662 3.218969 2.958921 4.782336 5.217479 5.169758 5.221893 5.449025 57.410855 57.408170 57.402093 57.409647 57.408554 57.406406 57.409930 57.398699 57.397446 57.391193 57.387366 57.396115 57.398549 57.385533 57.382462 80.066709 105.854406 105.845210 105.842317 105.841315 105.838659 1.004251995794D+03 PT5674.200S 2018-01-20T04:04:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N C C C C C C C C C C C C C C C H H H H H H 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1.01550 0.30167 0.41271 0.27156 1.13255 0.85914 0.97695 0.85965 1.05526 1.27312 1.04313 0.21295 0.44843 0.37656 1.15966 0.83052 0.89285 0.65782 0.96832 0.99257 0.94352 0.22701 0.18960 0.09567 1.17439 0.81382 0.76564 0.35020 0.78927 0.93508 0.82094 0.01037 0.02517 0.19761 1.17443 0.81391 0.76007 0.41018 0.92234 0.90197 0.74600 -0.13952 -0.15771 0.21473 1.17435 0.81371 0.76084 0.40193 0.92973 0.79169 0.85607 -0.08052 -0.03660 0.20489 1.17430 0.81390 0.75147 0.46909 0.88605 0.91959 0.81827 -0.15331 -0.07901 0.22912 1.17443 0.81399 0.74285 0.73241 0.84555 0.97121 0.76601 0.09147 0.20775 0.11206 1.17439 0.81402 0.75310 0.55901 0.91108 0.94488 0.75930 0.02999 0.19129 0.23594 1.17439 0.81398 0.75425 0.58036 0.96414 0.90367 0.74103 0.16368 0.06650 0.21735 1.17437 0.81400 0.75710 0.38039 0.88967 0.91653 0.78774 -0.16236 -0.24124 0.18283 1.17417 0.81433 0.72169 0.73946 0.91792 0.89452 0.92851 0.21429 0.18710 0.21927 1.17441 0.81404 0.75380 0.55192 0.91051 0.93008 0.76516 0.07407 0.20943 0.24729 1.17441 0.81402 0.75552 0.56720 0.93200 0.92004 0.75356 0.14381 0.08895 0.21780 1.17461 0.81385 0.80449 0.23041 0.88831 0.82197 0.73874 0.11427 0.12520 0.16386 1.17442 0.81416 0.75594 0.51855 0.91967 0.91968 0.76526 0.10446 0.02083 0.23014 1.17442 0.81414 0.75649 0.51981 0.90380 0.93843 0.76137 -0.02679 0.14924 0.23123 1.17444 0.81417 0.75732 0.53124 0.92614 0.91213 0.75923 0.12216 -0.00209 0.23629 0.51721 0.27630 0.51095 0.24222 0.51398 0.23907 0.50878 0.21084 0.50478 0.22793 0.50592 0.25832 0.50913 0.25520 0.51630 0.25698 0.51181 0.22022 0.51594 0.25675 0.51545 0.25418 0.51570 0.25396 0.46912 0.13513 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 O O O O O N 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 H H -0.281319 -0.425467 -0.161250 -0.189674 -0.237728 0.042460 0.117484 0.353613 0.183909 0.170544 -0.457732 -0.373011 -0.379345 0.500971 -0.811261 -0.430714 -0.367305 0.124302 -0.223105 -0.222161 -0.231023 0.206481 0.246825 0.246953 0.280387 0.267283 0.235759 0.235664 0.226717 0.267970 0.227303 0.230371 0.230343 0.395754 0.00000 5.74303561e-01 1.58728758e+00 -7.19087031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4597 4.0345 -1.8277 4.6635 -116.9125 -104.1133 -126.8258 0.3607 4.6800 0.9278 -0.9619 11.8372 -10.8753 0.3607 4.6800 0.9278 129.0139 2.4093 18.4620 -29.5900 -25.5095 4.4499 -15.9760 -3.6460 1.5069 -18.6571 -7283.4510 -1832.5171 -293.7407 109.4498 210.3285 104.7895 8.6677 5.9979 -21.2561 -1235.6024 -1336.8993 -407.9457 6.9385 36.7197 45.6785 0 -1008.9243527 7.706E-9 6.367E-5 -0.7151788,8.8006649,-8.0854862,0.2682014,3.4794356,0.6898227 C01 [X(C15H13N1O5)] 0.5743036 1.5872876 -0.719087 @ 0.000002179 0.000062791 0.000247973 -0.000039327 0.000054518 0.000031646 -0.000032788 -0.000030618 0.000048597 -0.000105850 0.000013253 0.000148585 -0.000051668 0.000011139 0.000009425 0.000147130 -0.000008172 -0.000226450 -0.000160918 -0.000080640 -0.000079284 0.000035471 0.000013513 0.000046731 0.000040938 0.000045803 0.000009042 0.000047362 0.000121193 -0.000014825 0.000172908 -0.000090842 -0.000276813 0.000025649 0.000035587 0.000005565 -0.000015786 -0.000034251 0.000011121 0.000003328 0.000118792 0.000032187 -0.000028704 -0.000046464 -0.000011008 -0.000039965 -0.000018087 -0.000015703 -0.000000718 -0.000047994 0.000019662 0.000027580 -0.000119149 -0.000035190 0.000001158 -0.000025995 0.000005710 -0.000037589 -0.000012648 -0.000014804 0.000001950 0.000020958 -0.000007292 -0.000020462 0.000008880 0.000048437 -0.000006631 0.000008063 0.000014743 0.000002311 -0.000002606 0.000013706 -0.000002129 -0.000006584 -0.000003119 0.000005827 0.000006732 0.000004296 0.000009634 -0.000006871 0.000008511 -0.000004798 0.000014482 0.000007983 0.000005216 -0.000001425 0.000005975 -0.000001179 0.000000883 -0.000015644 0.000003599 -0.000004640 0.000000283 -0.000000688 -0.000001264 -0.000001768 0.000002306 0.000001050 0.000000937 0.000014652 0.000000611 -0.000019217 274.1641999999998 AuxInfo=1/0/N:15,21,19,20,16,17,12,13,11,8,14,10,9,7,18,6,2,5,3,4,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34OOO1O1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;s1;s7;s6s7;s9;s1;s8;s10s12;s11;s8;s14;s14;s2s5s10;s16;s17;s19s20;s11;s11;s12;s13;s15;s15;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000243927 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:15,21,19,20,16,17,12,13,11,8,14,10,9,7,18,6,2,5,3,4,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34OOO1O1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;s1;s7;s6s7;s9;s1;s8;s10s12;s11;s8;s14;s14;s2s5s10;s16;s17;s19s20;s11;s11;s12;s13;s15;s15;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4458.inp" -scrdir="/scratch/" chk=000243927-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243927 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 16 16 16 16 16 14 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 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 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 (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| 0.000273 0.000064 0.037341 0.012499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.718816e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.6903006919 236 556 236 75 75 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 34 34 34 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 0 274.1641999999998 AuxInfo=1/0/N:15,21,19,20,16,17,12,13,11,8,14,10,9,7,18,6,2,5,3,4,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34OOO1O1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;s1;s7;s6s7;s9;s1;s8;s10s12;s11;s8;s14;s14;s2s5s10;s16;s17;s19s20;s11;s11;s12;s13;s15;s15;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.150473 0.000000 3.535674 2.913264 0.000000 2.959636 3.249195 2.280617 0.000000 6.129240 2.322517 4.403973 5.171779 0.000000 2.748949 2.697413 1.281021 1.288496 4.303828 0.000000 1.405162 4.283039 3.345415 3.019897 4.906648 2.463890 0.000000 2.460460 5.110929 4.585066 4.378155 5.145674 3.786724 1.424275 0.000000 2.430374 2.882333 2.372690 2.372644 3.723462 1.489142 1.417369 2.460913 0.000000 3.741387 2.402245 3.118635 3.457535 2.435207 2.545301 2.476744 2.876118 1.417529 0.000000 1.515431 5.826829 4.538801 3.172905 7.035777 3.541341 2.469899 3.301401 3.396051 4.668808 0.000000 3.730893 4.832815 4.984085 5.027712 4.278596 4.284744 2.436097 1.416742 2.799619 2.457133 4.579918 0.000000 4.224071 3.663614 4.401057 4.667136 2.875265 3.814791 2.822997 2.463751 2.425962 1.417288 5.131585 1.406724 0.000000 2.439454 6.840214 5.091398 3.814161 8.251158 4.326632 3.730264 4.625206 4.560717 5.930672 1.506666 5.963545 6.507330 0.000000 2.910389 6.594706 5.785595 5.442678 6.627947 5.006943 2.547996 1.513453 3.848080 4.389247 3.442506 2.558707 3.855772 4.558968 0.000000 3.429999 8.190978 6.381729 5.225291 9.466696 5.667768 4.718667 5.329107 5.752916 7.083219 2.540688 6.728969 7.481458 1.416713 4.855826 0.000000 3.126933 6.690622 4.719065 3.487460 8.384143 4.159280 4.376468 5.526657 4.842071 6.246020 2.533975 6.774355 7.077189 1.419129 5.717992 2.447717 0.000000 5.018236 1.393754 3.339633 3.923697 1.253095 3.083401 3.878405 4.365358 2.588204 1.492651 5.874918 3.788667 2.477667 7.051658 5.878461 8.302115 7.147136 0.000000 4.620767 9.233426 7.200661 6.135161 10.638460 6.637430 5.979397 6.664040 6.923474 8.298312 3.839835 8.070205 8.783265 2.457101 6.175602 1.413383 2.829532 9.451230 0.000000 4.394774 7.928460 5.772470 4.738844 9.683132 5.401187 5.708099 6.818399 6.182296 7.591434 3.831416 8.103576 8.436966 2.453620 6.869908 2.823245 1.411215 8.450104 2.448777 0.000000 5.013430 9.118724 6.938775 5.934820 10.736225 6.525734 6.397233 7.312585 7.106929 8.520955 4.343682 8.680188 9.207188 2.837029 7.068716 2.447051 2.450523 9.517355 1.413767 1.415664 0.000000 2.141229 6.473166 5.442309 4.118013 7.429071 4.401344 2.788345 3.132505 3.935601 5.035937 1.106740 4.417617 5.209343 2.172821 2.890950 2.655310 3.451824 6.347892 4.061835 4.619041 4.863814 0.000000 2.119251 5.191990 4.317797 2.514427 6.595483 3.170446 2.648038 3.614878 3.170889 4.368462 1.105064 4.682274 4.988477 2.177426 4.079315 3.368451 2.764992 5.404265 4.560786 4.132088 4.865895 1.811688 0.000000 4.621449 5.786532 6.048167 6.104989 4.923680 5.379493 3.428961 2.170375 3.894964 3.443745 5.387729 1.095454 2.167225 6.760682 2.761018 7.377880 7.682980 4.644795 8.732193 8.987161 9.457620 5.046498 5.561998 0.000000 5.317510 3.958458 5.168665 5.556277 2.517390 4.694321 3.916971 3.459187 3.410118 2.156521 6.201509 2.185128 1.094080 7.592034 4.742252 8.564382 8.142677 2.623944 9.873825 9.505881 10.296779 6.241884 6.005600 2.514663 0.000000 2.527221 6.942759 5.661885 5.386515 7.201391 4.988426 2.689323 2.163937 4.075809 4.877486 3.114266 3.411887 4.584448 3.931914 1.103000 4.085018 5.091523 6.359229 5.317087 6.119597 6.218347 2.678962 3.981308 3.741636 5.543698 0.000000 3.336058 7.009993 6.417957 5.692969 7.150895 5.481303 3.083536 2.175168 4.365303 4.915408 3.376977 3.109237 4.379047 4.525675 1.107555 4.709419 5.800026 6.373553 6.072539 6.949212 7.067985 2.539488 3.933446 3.215865 5.225792 1.783888 0.000000 3.903541 7.221864 6.512239 6.406123 6.922182 5.842027 3.417480 2.168389 4.588575 4.888991 4.538286 2.709274 4.092367 5.598618 1.102877 5.788685 6.754511 6.339544 7.055282 7.862761 7.997304 3.961803 5.174120 2.502855 4.808124 1.795893 1.780048 0.000000 3.621761 8.545342 6.919565 5.786571 9.606305 6.128286 4.747638 5.064485 5.948731 7.180048 2.749278 6.452289 7.371390 2.179099 4.322209 1.097341 3.441976 8.499457 2.178663 3.920578 3.440888 2.408513 3.664222 6.962206 8.426765 3.591227 4.039862 5.174817 0.000000 3.090159 5.772900 3.883232 2.563226 7.608811 3.346467 4.118334 5.421170 4.266208 5.627988 2.731516 6.529901 6.618749 2.177083 5.899086 3.438463 1.096183 6.363448 3.925694 2.182161 3.446590 3.793690 2.610922 7.519266 7.642738 5.407262 6.049756 6.943389 4.343734 0.000000 5.489103 10.258157 8.222351 7.197372 11.579054 7.662540 6.817289 7.353233 7.855715 9.203979 4.718114 8.767350 9.587166 3.448527 6.673574 2.179066 3.925174 10.412876 1.095643 3.442586 2.179798 4.750099 5.494177 9.338503 10.670428 5.785777 6.512727 7.461651 2.508282 5.021333 0.000000 5.150560 8.092925 5.892948 4.986003 9.982165 5.684103 6.392800 7.602105 6.670055 8.049919 4.707447 8.823722 9.020036 3.445091 7.787374 3.918807 2.174973 8.754513 3.441479 1.095563 2.180283 5.582854 4.856506 9.760436 10.061700 7.056224 7.918977 8.780183 5.016139 2.512193 4.347985 0.000000 6.070942 10.074654 7.812619 6.892846 11.738744 7.490622 7.461183 8.377388 8.142017 9.559006 5.439563 9.748162 10.269956 3.932912 8.096734 3.440735 3.442954 10.519790 2.179803 2.181730 1.095884 5.939946 5.941243 10.519446 11.358895 7.207702 8.103015 8.993040 4.346715 4.352211 2.511612 2.512024 0.000000 6.126392 0.994123 3.598328 4.069266 2.413438 3.587478 5.269264 6.058640 3.863220 3.266848 6.791090 5.676379 4.416608 7.761662 7.554261 9.129705 7.524595 1.969873 10.134891 8.712752 9.950196 7.451873 6.120287 6.573693 4.520200 7.918224 7.973538 8.142094 9.514633 6.558306 11.174085 8.792082 10.875621 0.000000 C15H13NO5 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 0 274.1641999999998 AuxInfo=1/0/N:15,21,19,20,16,17,12,13,11,8,14,10,9,7,18,6,2,5,3,4,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34OOO1O1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;s1;s7;s6s7;s9;s1;s8;s10s12;s11;s8;s14;s14;s2s5s10;s16;s17;s19s20;s11;s11;s12;s13;s15;s15;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6141797 0.1763088 0.1421671 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= 11628 NPrTT= 60511 LenC2= 10016 LenP2D= 32192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.01D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1008.42174142312 -1008.45556384255 -0.033822419427 -1006.63074512750 1.824818715050 -1008.63918081622 -2.008435688722 -1008.64401251883 -0.004831702603 -1008.73585962884 -0.091847110011 -1008.87760771813 -0.141748089289 -1008.92169190642 -0.044084188289 -1008.92399224348 -0.002300337065 -1008.92422854745 -0.000236303967 -1008.92424139229 -0.000012844839 -1008.92425209443 -0.000010702140 -1008.92432613823 -0.000074043802 -1008.92423411939 0.000092018842 -1008.92433256879 -0.000098449405 -1008.92433767171 -0.000005102922 -1008.92433810603 -0.000000434315 -1008.92433827796 -0.000000171936 -1008.92433829897 -0.000000021001 -1008.92433830068 -0.000000001713 -1008.92433830084 -0.000000000166 -1008.92433830087 -0.000000000022 -1008.92433830 22 1.004252051305e+03 -5.570854629776e+03 1.950987939478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728697. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 5.45D+02 7.71D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 3.84D+02 5.28D+00. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 9.68D-01 1.20D-01. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 7.74D-04 2.62D-03. 87 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.48D-07 2.56D-05. 16 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.35D-11 5.63D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.30D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.591 0.993 211.017 5.158 -5.621 97.807 480.413 4.589 428.746 -12.974 -20.366 218.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2852.300S 2018-01-20T04:16:48.000+01:00 -18.82401 -18.81278 -18.81142 -18.79529 -18.77920 -14.22077 -10.05606 -9.99459 -9.98881 -9.96337 -9.96228 -9.95393 -9.94026 -9.93814 -9.92074 -9.91499 -9.91380 -9.91223 -9.91180 -9.90948 -9.90732 -1.12128 -1.03152 -0.97263 -0.96516 -0.95066 -0.82623 -0.78322 -0.76000 -0.73463 -0.70508 -0.67887 -0.67272 -0.65453 -0.62433 -0.60625 -0.55826 -0.55161 -0.54764 -0.53151 -0.50774 -0.49577 -0.47845 -0.46784 -0.45777 -0.44634 -0.44079 -0.43001 -0.42577 -0.42209 -0.41887 -0.41205 -0.40034 -0.38394 -0.37952 -0.37477 -0.37060 -0.36244 -0.35570 -0.35096 -0.34129 -0.32731 -0.32364 -0.30427 -0.30229 -0.29048 -0.27501 -0.27363 -0.26300 -0.25352 -0.24722 -0.24128 -0.23743 -0.23048 -0.22632 -0.13707 -0.10608 -0.07153 -0.05210 -0.04165 -0.02202 0.02555 0.03566 0.05882 0.06601 0.07417 0.08684 0.09728 0.10074 0.11097 0.11706 0.12512 0.12784 0.13287 0.13637 0.13920 0.14744 0.15813 0.15961 0.16522 0.16880 0.17338 0.18361 0.20735 0.20900 0.21055 0.21835 0.22198 0.22950 0.23666 0.24757 0.25521 0.26248 0.26797 0.26869 0.27538 0.28750 0.29348 0.30348 0.31398 0.31861 0.32380 0.32976 0.33604 0.33819 0.34073 0.34276 0.35273 0.35959 0.36383 0.36725 0.37736 0.38529 0.38761 0.39359 0.39565 0.39992 0.40565 0.41027 0.41649 0.41957 0.42673 0.43420 0.44366 0.45937 0.46562 0.47966 0.48624 0.48711 0.50613 0.51775 0.52109 0.54803 0.55112 0.56730 0.59141 0.59346 0.60576 0.61247 0.61955 0.62615 0.63233 0.64554 0.65636 0.66523 0.66878 0.69033 0.70424 0.71188 0.72568 0.73933 0.75984 0.76916 0.78207 0.78792 0.80690 0.83066 0.83476 0.86207 0.86292 0.87627 0.89696 0.91121 0.92115 0.93251 0.96180 0.97365 0.98220 0.99717 1.00173 1.03711 1.05283 1.05571 1.08248 1.09103 1.09990 1.12218 1.14566 1.16384 1.16932 1.18932 1.19912 1.20412 1.26883 1.27783 1.33655 1.35978 1.40027 1.41768 1.49060 1.57318 1.66895 1.68256 1.72171 1.80217 22.23696 22.31366 22.47915 22.52142 22.54858 22.55017 22.56935 22.60238 22.61471 22.65158 22.65731 22.66954 22.68323 22.76725 22.77619 31.31637 41.44112 41.49099 41.51521 41.52928 41.57122 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 O O O O O N 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 H H -0.281346 -0.425470 -0.161253 -0.189676 -0.237730 0.042456 0.117486 0.353644 0.183869 0.170588 -0.457670 -0.373018 -0.379351 0.500960 -0.811250 -0.430707 -0.367316 0.124305 -0.223102 -0.222152 -0.231029 0.206478 0.246802 0.246954 0.280387 0.267278 0.235751 0.235657 0.226713 0.267973 0.227304 0.230365 0.230346 0.395752 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 O O O O O N C C C C C C C C C C C C C C C -0.281346 -0.029718 -0.161253 -0.189676 -0.237730 0.042456 0.117486 0.353644 0.183869 0.170588 -0.004390 -0.126064 -0.098964 0.500960 -0.072564 -0.203994 -0.099342 0.124305 0.004202 0.008214 -0.000683 0.00000 5.60365243e-01 1.57033316e+00 -7.65855132e-01 2.67590757e+02 9.93450321e-01 2.11017325e+02 5.15778144e+00 -5.62119760e+00 9.78068398e+01 -10.6724 -3.9841 -0.0009 -0.0007 0.0002 5.8056 21.0982 32.1522 35.9508 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7934 32.1311 35.8850 40.3053 70.2881 94.6761 102.4494 113.2817 118.9514 133.8679 167.9492 187.7866 206.2693 249.3153 284.2038 300.3416 309.4773 332.8316 357.5261 390.2342 404.0215 415.9771 472.9193 506.7285 533.4010 539.6321 568.5347 594.5570 614.5645 617.3288 638.5000 657.6059 698.9328 705.6057 722.6419 746.0479 752.2472 776.5908 823.3501 840.7592 856.2933 857.6985 890.6652 930.0005 949.5077 968.8708 981.6068 982.7324 990.7199 1000.2960 1000.8804 1026.7673 1045.7221 1049.9036 1089.6605 1146.4044 1167.8414 1173.3624 1189.0257 1190.4152 1199.9614 1230.4610 1249.3620 1259.4675 1320.3625 1328.4992 1346.0419 1370.2526 1384.7075 1388.6878 1395.6487 1399.6515 1442.3490 1458.7226 1471.8657 1480.3300 1483.2457 1486.7242 1561.4824 1595.7348 1604.3349 1616.5373 1639.5074 2979.8425 2991.4430 3058.4296 3064.6300 3102.2911 3117.2008 3127.8207 3138.1723 3141.6785 3150.0625 3165.2263 3171.3734 3538.8272 5.2032 5.7371 6.5138 7.9375 4.6500 6.2587 3.2862 3.8906 1.2688 6.3196 10.2289 5.9647 6.5204 4.8198 3.8314 5.0868 5.7650 2.6969 7.2413 5.0129 2.8169 6.0568 3.8396 4.6762 6.2204 2.2324 5.0726 2.2008 3.5258 5.8001 5.1483 6.0457 4.8418 1.9545 6.4053 8.3458 2.3847 3.9146 5.6291 2.9556 1.4189 1.4131 6.1345 1.4600 4.7669 1.6550 1.3862 1.3638 6.1539 1.9329 1.3348 2.1913 1.9787 1.8074 1.5238 3.3869 1.6742 1.0565 1.1042 1.1206 2.0590 2.5248 6.2600 2.6040 2.4031 1.3010 1.8539 6.6741 3.3680 3.5507 1.9628 3.5845 2.1844 1.1217 1.1174 2.4106 1.2480 2.3635 6.0566 6.1037 7.4637 6.1026 9.4139 1.0404 1.0568 1.1077 1.0929 1.1006 1.0874 1.0868 1.0918 1.0896 1.0965 1.1016 1.0957 1.0645 0.0013 0.0035 0.0049 0.0076 0.0135 0.0331 0.0203 0.0294 0.0106 0.0667 0.1700 0.1239 0.1635 0.1765 0.1823 0.2703 0.3253 0.1760 0.5454 0.4498 0.2709 0.6175 0.5060 0.7075 1.0427 0.3830 0.9660 0.4584 0.7846 1.3023 1.2366 1.5404 1.3936 0.5733 1.9708 2.7368 0.7951 1.3910 2.2483 1.2309 0.6130 0.6125 2.8672 0.7440 2.5321 0.9154 0.7869 0.7760 3.5588 1.1395 0.7878 1.3611 1.2748 1.1738 1.0660 2.6225 1.3453 0.8570 0.9197 0.9356 1.7468 2.2523 5.7571 2.4337 2.4684 1.3529 1.9790 7.3832 3.8049 4.0343 2.2526 4.1373 2.6775 1.4062 1.4263 3.1124 1.6177 3.0780 8.7007 9.1573 11.3186 9.3959 14.9089 5.4428 5.5719 6.1047 6.0479 6.2410 6.2253 6.2642 6.3353 6.3366 6.4103 6.5026 6.4927 7.8541 0.2691 0.1588 0.9075 2.1844 0.4481 1.4217 0.1191 2.1532 0.9912 1.1744 3.5769 0.2484 0.8464 0.4059 3.2649 1.2284 1.4921 0.6791 6.6931 8.1954 0.5328 7.1915 10.8426 9.8578 15.6999 32.7567 11.6305 60.3081 46.0489 5.0534 11.5654 4.5754 18.6760 42.6413 40.3115 14.8894 86.1644 3.8531 47.8564 4.2727 19.2024 11.8590 54.0915 1.3876 79.3519 2.5809 0.0717 3.5669 0.2101 41.4861 0.8863 4.9740 156.1954 95.3546 8.4682 44.8433 13.7491 0.0963 6.9828 3.0895 100.9301 20.9854 129.4406 16.5031 136.2276 7.3243 35.3819 18.8344 1.4911 5.9538 99.9015 111.6852 10.4023 16.4993 12.0407 13.7715 24.3219 6.7230 57.5774 1.0026 25.9060 0.2882 310.0780 10.8796 39.0742 13.5901 14.0067 8.8241 7.9792 0.6803 13.1144 9.4235 27.9432 27.0059 2.9772 60.5851 8 8 8 8 8 7 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 1 1 -0.01 0.10 0.02 0.10 -0.07 0.12 0.18 0.08 0.05 0.03 0.06 -0.03 0.04 -0.07 -0.05 0.08 0.06 0.01 -0.01 0.07 0.00 -0.06 0.05 -0.03 0.02 0.03 0.01 0.02 -0.02 -0.01 0.01 0.13 0.03 -0.06 0.00 -0.05 -0.03 -0.03 -0.04 -0.02 0.02 0.01 -0.10 0.09 -0.04 0.01 -0.04 0.14 -0.09 -0.01 -0.14 0.05 -0.05 0.01 -0.02 -0.14 0.13 -0.12 -0.11 -0.16 -0.09 -0.17 -0.02 0.08 0.14 0.09 -0.01 0.20 -0.02 -0.10 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