Gaussian 09 GINC-KIMIK2032 CBGUSER 000129696 EM64L-G09RevD.01 5-Jul-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 266.19009999999986 0 1 AuxInfo=1/0/N:18,21,20,19,17,7,8,12,14,6,15,13,11,10,9,16,5,4,3,1,2/E:(6,7)/CRV:2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:36O1O1NNN2CCCC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s5s9;s3s10;s4s11;s3;s3s5;s13;s2s4s15;s13;s4;s15;s17;s19s20;s6;s7;s7;s8;s8;s12;s12;s14;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6824.inp" -scrdir="/scratch/" chk=000129696.chk nprocshared=4 mem=7GB #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 000129696 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 15 15 17 17 18 18 18 19 19 20 20 21 9 16 11 13 14 12 16 18 10 14 7 8 9 22 8 23 24 25 26 10 11 12 27 28 15 17 29 16 19 20 30 31 32 33 21 34 21 35 36 1.2589 1.2329 1.3787 1.417 1.378 1.4521 1.3953 1.4576 1.3661 1.3145 1.47 1.4702 1.536 1.0835 1.5006 1.0834 1.0831 1.0831 1.0833 1.4323 1.377 1.4763 1.0914 1.097 1.4105 1.4065 1.0818 1.4948 1.4076 1.3949 1.0869 1.0939 1.094 1.0928 1.3943 1.0882 1.389 1.0862 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|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 A66 A67 11 11 13 12 12 16 10 7 7 8 8 9 6 6 8 8 23 6 6 7 7 25 1 1 6 5 5 9 3 3 10 4 4 4 11 11 27 3 3 15 3 3 5 13 13 16 2 2 4 13 13 20 4 4 4 31 31 32 15 15 21 17 17 21 19 19 20 3 3 3 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 13 14 14 16 18 18 14 9 22 9 22 22 23 24 23 24 24 25 26 25 26 26 6 10 10 9 11 11 10 12 12 11 27 28 27 28 28 15 17 17 5 29 29 16 19 19 4 15 15 20 30 30 31 32 33 32 33 33 21 34 34 21 35 35 20 36 36 126.3515 105.8766 127.6715 123.0528 116.6814 120.2455 104.8149 116.8972 118.6734 116.9321 117.712 114.91 117.9707 120.338 117.6628 116.8733 113.996 119.4736 118.0727 117.5174 117.6295 114.1462 116.7111 122.3098 120.9791 122.1142 111.1816 126.683 105.4808 122.7466 131.6813 107.9801 109.6769 108.4101 114.1518 110.0768 106.4203 122.5615 117.906 119.5221 112.5516 123.0622 124.3481 125.7195 118.7942 114.8997 123.4183 116.8226 119.755 120.6532 121.8713 117.4262 108.683 108.8076 111.7382 109.6756 108.9756 108.9415 121.0762 120.8779 118.039 120.0249 119.9513 120.0215 119.8881 120.0084 120.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 14 14 11 11 14 14 11 11 13 13 16 16 16 18 18 18 12 12 18 18 12 12 12 16 16 16 14 14 10 10 9 9 22 22 9 9 22 22 7 7 8 8 22 22 23 23 24 24 1 1 6 6 5 5 9 9 3 3 3 10 10 10 3 3 17 17 3 3 15 15 13 13 19 19 13 13 16 16 13 13 30 30 15 15 34 34 17 17 35 35 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 10 10 14 14 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 12 10 12 15 17 15 17 5 29 5 29 11 27 28 11 27 28 2 15 2 15 31 32 33 31 32 33 9 11 3 29 23 24 23 24 25 26 25 26 1 10 1 10 1 10 25 26 25 26 5 11 5 11 3 12 3 12 4 27 28 4 27 28 16 19 16 19 20 30 20 30 2 4 2 4 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 -179.4541 -2.5585 -2.8814 174.0142 -29.2256 149.5971 154.9404 -26.2369 3.1369 -179.0221 179.6496 -2.5095 -68.5445 166.5033 50.6906 113.097 -11.8553 -127.668 -175.4887 5.2714 2.8135 -176.4264 62.1628 -57.2196 -177.5482 -116.2446 124.373 4.0443 -178.4148 0.0109 -1.9589 -179.7673 145.2107 -2.3879 0.5527 -147.0459 1.1471 -145.3597 144.3253 -2.1815 124.9111 -55.1172 55.0812 -124.9472 -89.1154 90.8562 -142.6293 -0.1338 -1.3347 141.1607 178.1396 -0.0299 -1.8304 -179.9999 1.8591 -174.6444 -179.8037 3.6929 65.8044 -171.9541 -52.368 -118.2028 4.0387 123.6248 -12.5506 176.7054 168.645 -2.099 -176.762 0.6171 2.0978 179.4768 -135.9607 43.3283 35.099 -145.6119 0.5767 179.6018 -171.1456 7.8796 -0.5206 178.9155 -178.013 1.4231 0.9989 179.9885 -178.0531 0.9364 -1.0295 179.9818 179.5348 0.5461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10877 LenP2D= 35330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.07D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00802 0.01146 0.01274 0.01359 0.01520 0.01617 0.01665 0.01760 0.01875 0.02050 0.02067 0.02075 0.02084 0.02166 0.02185 0.02186 0.02225 0.02262 0.02369 0.02511 0.02807 0.03257 0.03495 0.03617 0.03829 0.03997 0.04279 0.04545 0.06384 0.07379 0.07490 0.07692 0.09622 0.09789 0.10356 0.10854 0.10939 0.14637 0.15707 0.15799 0.15988 0.15992 0.16001 0.16006 0.16036 0.16094 0.16116 0.16931 0.18547 0.20680 0.21980 0.22505 0.23511 0.24291 0.24627 0.24724 0.24828 0.24952 0.25013 0.25176 0.25729 0.26214 0.27752 0.28306 0.28998 0.31765 0.32997 0.33869 0.34246 0.34360 0.34431 0.34509 0.34766 0.35032 0.35179 0.35260 0.35302 0.35546 0.35593 0.35612 0.35626 0.35677 0.35858 0.36141 0.37412 0.40170 0.40743 0.41008 0.41424 0.43621 0.44095 0.44822 0.45661 0.45805 0.46712 0.47219 0.49158 0.50946 0.61209 0.79962 0.87420 RFO step: Lambda=-3.67154110D-07. 1 2 3 0.00154651 0.00000177 0.00000000 0.00000135 0.00000054 0.00000054 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 R37 R38 R39 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 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.41799 2.40845 2.64506 2.71340 2.66185 2.80490 2.62118 2.78832 2.67696 2.52715 2.93507 2.93664 2.81382 2.06294 2.86274 2.06588 2.06650 2.06656 2.06596 2.79408 2.65628 2.82970 2.07903 2.09373 2.69746 2.67961 2.05355 2.87534 2.68492 2.65928 2.06888 2.08989 2.08755 2.07941 2.65957 2.06760 2.67357 2.06911 2.06839 2.18761 1.86771 2.22725 2.13397 2.05626 2.09290 1.84484 2.05058 2.06367 2.04808 2.06331 2.01352 2.03551 2.01467 2.08223 2.04392 2.02538 2.01487 2.03572 2.04484 2.08310 2.02431 2.12899 2.10673 2.04747 2.15060 1.91844 2.21412 1.84730 2.09576 2.33969 1.93227 1.90103 1.91555 1.88301 1.93335 1.89775 2.12562 2.05416 2.10332 1.94648 2.13988 2.19575 2.21820 2.05558 2.00368 2.13056 2.07605 2.07608 2.10261 2.08265 2.09767 1.93160 1.92210 1.88802 1.89821 1.90343 1.92048 2.12603 2.04598 2.11069 2.09040 2.08973 2.10304 2.08828 2.09467 2.10022 -3.10583 0.06273 0.00044 -3.11418 -0.67176 2.48340 2.51248 -0.61555 0.00032 3.09466 3.10554 -0.08331 -1.19337 3.02206 0.94625 1.93697 -0.13078 -2.20660 -3.06166 0.04546 0.09141 -3.08465 1.15651 -0.94294 -3.04240 -1.99606 2.18767 0.08822 3.13584 0.00121 -0.00093 -3.09343 2.49521 0.02610 -0.05049 -2.51960 -0.02250 -2.49027 2.51827 0.05051 0.56875 -2.57152 -0.59416 2.54876 3.13133 -0.00894 -2.59294 0.00051 -0.00052 2.59293 -3.12023 0.01318 0.02006 -3.12972 -0.00102 3.10810 -3.13533 -0.02621 1.13528 -3.06924 -0.99394 -1.97021 0.10846 2.18376 -0.09297 -3.11329 3.03467 0.01436 3.12215 -0.04388 -0.00606 3.11110 -2.44793 0.72704 0.57547 -2.53274 -0.01871 3.08976 -3.05380 0.05468 0.00137 3.13572 -3.11558 0.01877 0.01445 -3.13415 -3.09281 0.04177 -0.00542 -3.13998 -3.13971 0.00892 -0.00006 0.00005 0.00003 0.00000 -0.00005 -0.00004 -0.00003 0.00003 0.00000 0.00001 -0.00004 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00005 -0.00003 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00004 0.00005 -0.00005 0.00007 -0.00008 0.00000 0.00003 0.00003 -0.00003 0.00007 -0.00005 -0.00002 0.00000 0.00000 -0.00004 0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 0.00003 0.00006 -0.00005 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00005 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00002 0.00030 -0.00027 -0.00008 0.00006 0.00012 0.00001 0.00002 0.00003 0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00008 -0.00005 0.00005 -0.00002 -0.00003 0.00006 0.00004 -0.00041 0.00044 -0.00010 0.00000 -0.00008 0.00000 0.00009 0.00013 -0.00003 -0.00006 0.00021 -0.00010 0.00000 -0.00007 0.00006 0.00003 -0.00009 -0.00001 -0.00002 0.00003 -0.00004 -0.00005 0.00007 0.00000 -0.00003 0.00004 -0.00007 0.00004 0.00001 -0.00002 -0.00003 0.00005 -0.00009 0.00001 0.00007 -0.00002 -0.00002 0.00007 -0.00003 0.00003 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-0.00007 0.00012 -0.00001 -0.00005 -0.00056 -0.00003 0.00000 0.00000 -0.00022 0.00001 0.00001 -0.00013 -0.00004 0.00021 -0.00021 -0.00004 -0.00009 0.00001 -0.00007 -0.00001 0.00003 -0.00031 0.00002 -0.00005 -0.00003 -0.00001 -0.00008 -0.00003 -0.00007 -0.00005 -0.00008 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00029 -0.00026 -0.00003 0.00011 0.00040 -0.00038 0.00053 -0.00039 -0.00010 0.00024 0.00054 -0.00004 0.00036 -0.00068 -0.00009 -0.00049 0.00006 -0.00052 0.00069 0.00006 0.00006 -0.00012 -0.00008 -0.00012 0.00019 0.00009 -0.00011 0.00004 -0.00008 -0.00006 -0.00010 0.00030 -0.00009 0.00003 -0.00015 0.00006 0.00009 -0.00008 -0.00015 0.00020 -0.00007 0.00001 0.00015 -0.00015 0.00001 0.00015 -0.00010 -0.00005 0.00014 -0.00005 -0.00030 0.00021 0.00010 -0.00017 0.00023 -0.00012 0.00001 0.00013 0.00000 0.00014 -0.00014 0.00013 0.00004 -0.00017 0.00086 0.00051 0.00118 0.00082 -0.00140 -0.00107 -0.00178 -0.00145 0.00025 -0.00038 0.00058 -0.00005 0.00047 0.00018 0.00024 0.00010 -0.00019 -0.00013 -0.00060 -0.00039 -0.00022 -0.00001 0.00285 0.00297 0.00274 0.00249 0.00261 0.00238 0.00079 0.00231 -0.00155 -0.00089 -0.00036 -0.00022 -0.00019 -0.00005 0.00019 -0.00023 0.00022 -0.00021 0.00229 0.00161 0.00194 0.00126 0.00203 0.00134 0.00017 0.00083 -0.00075 -0.00009 0.00145 -0.00035 0.00212 0.00033 -0.00216 -0.00174 -0.00056 -0.00014 -0.00030 -0.00023 -0.00006 -0.00077 -0.00070 -0.00053 0.00157 0.00068 0.00123 0.00034 -0.00048 -0.00052 -0.00015 -0.00019 -0.00046 -0.00066 0.00040 0.00020 -0.00015 0.00008 -0.00092 -0.00068 -0.00023 -0.00031 -0.00019 -0.00027 -0.00023 -0.00017 -0.00047 -0.00041 0.00042 0.00036 0.00049 0.00043 -0.00015 0.00013 0.00003 -0.00002 -0.00016 -0.00008 -0.00009 0.00013 0.00003 -0.00003 -0.00026 -0.00030 -0.00009 0.00006 -0.00010 0.00002 0.00004 -0.00010 -0.00003 0.00025 -0.00020 -0.00003 -0.00007 0.00002 -0.00011 -0.00005 0.00005 -0.00034 0.00002 -0.00004 -0.00002 -0.00001 -0.00007 -0.00001 -0.00007 -0.00005 -0.00008 -0.00002 0.00001 -0.00001 0.00009 -0.00007 0.00034 -0.00028 -0.00006 0.00017 0.00044 -0.00079 0.00097 -0.00049 -0.00010 0.00015 0.00053 0.00004 0.00049 -0.00071 -0.00015 -0.00029 -0.00004 -0.00052 0.00062 0.00013 0.00009 -0.00021 -0.00009 -0.00014 0.00022 0.00005 -0.00016 0.00011 -0.00008 -0.00008 -0.00006 0.00023 -0.00005 0.00004 -0.00017 0.00004 0.00013 -0.00017 -0.00013 0.00027 -0.00009 -0.00002 0.00021 -0.00018 0.00004 0.00014 -0.00012 -0.00010 0.00021 -0.00009 -0.00030 0.00017 0.00011 -0.00012 0.00024 -0.00012 -0.00004 0.00017 -0.00001 0.00015 -0.00015 0.00013 0.00005 -0.00018 0.00078 0.00081 0.00097 0.00100 -0.00181 -0.00151 -0.00204 -0.00174 0.00042 -0.00025 0.00062 -0.00006 0.00050 0.00031 0.00035 0.00021 0.00002 0.00006 -0.00038 -0.00043 -0.00008 -0.00014 0.00250 0.00262 0.00240 0.00222 0.00234 0.00212 0.00080 0.00223 -0.00161 -0.00089 -0.00097 -0.00066 -0.00017 0.00014 0.00008 -0.00041 0.00071 0.00021 0.00326 0.00251 0.00270 0.00195 0.00224 0.00149 -0.00003 0.00029 -0.00059 -0.00027 0.00104 -0.00064 0.00178 0.00010 -0.00198 -0.00202 -0.00048 -0.00053 -0.00045 -0.00045 -0.00029 -0.00041 -0.00041 -0.00024 0.00185 0.00073 0.00154 0.00042 -0.00052 -0.00056 -0.00022 -0.00026 -0.00079 -0.00074 0.00028 0.00034 -0.00018 0.00006 -0.00114 -0.00090 -0.00024 -0.00033 -0.00019 -0.00028 -0.00028 -0.00019 -0.00052 -0.00043 0.00049 0.00040 0.00057 0.00048 2.41784 2.40859 2.64509 2.71337 2.66169 2.80481 2.62109 2.78844 2.67699 2.52713 2.93481 2.93634 2.81373 2.06299 2.86264 2.06589 2.06654 2.06646 2.06593 2.79433 2.65609 2.82967 2.07896 2.09375 2.69735 2.67957 2.05360 2.87500 2.68494 2.65924 2.06887 2.08988 2.08748 2.07940 2.65950 2.06756 2.67350 2.06909 2.06840 2.18761 1.86780 2.22718 2.13431 2.05598 2.09284 1.84501 2.05103 2.06288 2.04905 2.06282 2.01342 2.03566 2.01520 2.08227 2.04441 2.02467 2.01472 2.03543 2.04480 2.08258 2.02492 2.12911 2.10682 2.04725 2.15050 1.91831 2.21434 1.84735 2.09561 2.33981 1.93219 1.90095 1.91549 1.88325 1.93331 1.89779 2.12544 2.05420 2.10346 1.94631 2.13975 2.19602 2.21811 2.05557 2.00389 2.13038 2.07608 2.07622 2.10250 2.08255 2.09788 1.93150 1.92179 1.88819 1.89832 1.90331 1.92072 2.12591 2.04593 2.11087 2.09039 2.08988 2.10289 2.08841 2.09472 2.10004 -3.10505 0.06354 0.00140 -3.11319 -0.67358 2.48189 2.51043 -0.61729 0.00075 3.09440 3.10616 -0.08337 -1.19287 3.02237 0.94660 1.93718 -0.13076 -2.20654 -3.06204 0.04503 0.09133 -3.08478 1.15901 -0.94032 -3.03999 -1.99384 2.19001 0.09034 3.13665 0.00344 -0.00254 -3.09433 2.49423 0.02544 -0.05066 -2.51946 -0.02242 -2.49068 2.51898 0.05072 0.57201 -2.56900 -0.59146 2.55071 3.13356 -0.00745 -2.59296 0.00080 -0.00110 2.59267 -3.11919 0.01254 0.02183 -3.12962 -0.00299 3.10608 -3.13582 -0.02674 1.13483 -3.06969 -0.99423 -1.97061 0.10805 2.18351 -0.09112 -3.11256 3.03621 0.01478 3.12163 -0.04444 -0.00628 3.11084 -2.44872 0.72630 0.57576 -2.53240 -0.01889 3.08983 -3.05493 0.05378 0.00113 3.13539 -3.11577 0.01849 0.01417 -3.13434 -3.09333 0.04134 -0.00493 -3.13958 -3.13913 0.00940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000023 0.006653 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.559041e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 15 15 17 17 18 18 18 19 19 20 20 21 9 16 11 13 14 12 16 18 10 14 7 8 9 22 8 23 24 25 26 10 11 12 27 28 15 17 29 16 19 20 30 31 32 33 21 34 21 35 36 1.2795 1.2745 1.3997 1.4359 1.4086 1.4843 1.3871 1.4755 1.4166 1.3373 1.5532 1.554 1.489 1.0917 1.5149 1.0932 1.0935 1.0936 1.0933 1.4786 1.4056 1.4974 1.1002 1.108 1.4274 1.418 1.0867 1.5216 1.4208 1.4072 1.0948 1.1059 1.1047 1.1004 1.4074 1.0941 1.4148 1.0949 1.0945 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A66 A67 11 11 13 12 12 16 10 7 7 8 8 9 6 6 8 8 23 6 6 7 7 25 1 1 6 5 5 9 3 3 10 4 4 4 11 11 27 3 3 15 3 3 5 13 13 16 2 2 4 13 13 20 4 4 4 31 31 32 15 15 21 17 17 21 19 19 20 3 3 3 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 13 14 14 16 18 18 14 9 22 9 22 22 23 24 23 24 24 25 26 25 26 26 6 10 10 9 11 11 10 12 12 11 27 28 27 28 28 15 17 17 5 29 29 16 19 19 4 15 15 20 30 30 31 32 33 32 33 33 21 34 34 21 35 35 20 36 36 125.3411 107.0119 127.6118 122.2676 117.8149 119.9143 105.7017 117.4898 118.2398 117.3462 118.2189 115.3662 116.6259 115.432 119.3027 117.1083 116.0458 115.4437 116.6383 117.1608 119.3528 115.9841 121.9821 120.7067 117.3112 123.2201 109.9188 126.8598 105.8428 120.0784 134.0546 110.7107 108.9211 109.7531 107.8887 110.7728 108.733 121.7889 117.6949 120.5116 111.5248 122.606 125.8073 127.0936 117.7763 114.8025 122.0718 118.9487 118.9506 120.4709 119.3268 120.1874 110.6723 110.128 108.1758 108.7597 109.0586 110.0353 121.8127 117.2259 120.9338 119.7709 119.7326 120.4952 119.6497 120.0155 120.3335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 13 14 14 11 11 14 14 11 11 13 13 16 16 16 18 18 18 12 12 18 18 12 12 12 16 16 16 14 14 10 10 9 9 22 22 9 9 22 22 7 7 8 8 22 22 23 23 24 24 1 1 6 6 5 5 9 9 3 3 3 10 10 10 3 3 17 17 3 3 15 15 13 13 19 19 13 13 16 16 13 13 30 30 15 15 34 34 17 17 35 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 10 10 14 14 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 12 10 12 15 17 15 17 5 29 5 29 11 27 28 11 27 28 2 15 2 15 31 32 33 31 32 33 9 11 3 29 23 24 23 24 25 26 25 26 1 10 1 10 1 10 25 26 25 26 5 11 5 11 3 12 3 12 4 27 28 4 27 28 16 19 16 19 20 30 20 30 2 4 2 4 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 -177.9508 3.5944 0.0252 -178.4296 -38.4892 142.2883 143.9543 -35.2682 0.0184 177.3108 177.9342 -4.7735 -68.3752 173.1514 54.216 110.9802 -7.4933 -126.4287 -175.4202 2.6049 5.2376 -176.7372 66.2632 -54.0267 -174.3165 -114.3657 125.3444 5.0546 179.6705 0.0695 -0.0534 -177.2408 142.9648 1.4955 -2.8929 -144.3622 -1.2893 -142.6821 144.2865 2.8938 32.5872 -147.337 -34.0428 146.033 179.4118 -0.5125 -148.5644 0.0292 -0.0295 148.564 -178.7759 0.7552 1.1493 -179.3195 -0.0584 178.0809 -179.6413 -1.5019 65.047 -175.8544 -56.9485 -112.8845 6.2142 125.12 -5.3269 -178.3784 173.874 0.8226 178.8859 -2.514 -0.347 178.2531 -140.2561 41.6563 32.9722 -145.1154 -1.0719 177.0304 -174.9696 3.1327 0.0786 179.6635 -178.5094 1.0755 0.8279 -179.5738 -177.2048 2.3935 -0.3103 -179.9074 -179.892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.19009999999986 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0.13618 0.20939 1.17438 0.81407 0.75696 0.53122 0.92716 0.94912 0.74906 0.01886 0.09145 0.22865 1.17436 0.81410 0.75598 0.52386 0.95279 0.92171 0.75750 0.15240 -0.04695 0.23630 0.51704 0.21343 0.51888 0.23950 0.51760 0.24264 0.51695 0.24174 0.51898 0.23196 0.50491 0.17915 0.51470 0.22035 0.51570 0.21103 0.51811 0.23197 0.51598 0.25211 0.51439 0.23634 0.50743 0.21722 0.51330 0.21036 0.51887 0.23733 0.51875 0.23590 -2.6870 2.7241 1.5769 4.1385 -119.1408 -117.4286 -126.0136 -8.7623 -8.9463 -2.1591 1.7202 3.4323 -5.1526 -8.7623 -8.9463 -2.1591 -72.9637 21.7841 8.9914 -19.9377 64.0351 14.5576 4.2499 5.6665 8.3759 26.6311 -5666.0064 -1785.9923 -410.1209 10.6618 -34.3214 -124.3280 -18.5040 29.3612 -5.0036 -1387.3886 -1218.8355 -402.4957 27.8078 -41.7315 7.1964 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 0 266.19009999999986 AuxInfo=1/0/N:18,21,20,19,17,7,8,12,14,6,15,13,11,10,9,16,5,4,3,1,2/E:(6,7)/CRV:2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:36O1O1NNN2CCCC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s5s9;s3s10;s4s11;s3;s3s5;s13;s2s4s15;s13;s4;s15;s17;s19s20;s6;s7;s7;s8;s8;s12;s12;s14;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.274104 0.000000 4.308243 4.238999 0.000000 4.045581 2.329304 3.065139 0.000000 3.698427 6.050710 2.270423 4.570380 0.000000 2.423354 7.675908 4.730236 5.711413 2.941187 0.000000 2.978566 8.490382 6.075970 6.551321 4.364051 1.553174 0.000000 2.983001 8.944620 6.067245 6.834368 4.362734 1.554005 1.514895 0.000000 1.279547 6.370503 3.681373 4.292934 2.547128 1.489009 2.600871 2.599607 0.000000 2.399075 5.476584 2.238135 3.610725 1.416586 2.534480 3.871871 3.865347 1.478565 0.000000 2.975281 4.308541 1.399704 2.453038 2.310697 3.875651 5.112418 5.101989 2.579807 1.405645 0.000000 3.124306 3.688064 2.510444 1.484287 3.791923 4.804330 5.818051 5.813339 3.335636 2.673061 1.497415 0.000000 5.486392 3.672758 1.435868 3.167141 3.656977 6.150957 7.474295 7.455465 5.027638 3.633068 2.519124 2.984353 0.000000 4.587366 5.391765 1.408591 4.284938 1.337311 4.247741 5.656031 5.651786 3.615628 2.195561 2.257646 3.680771 2.552372 0.000000 5.832316 2.411802 2.501740 2.506457 4.724626 6.912356 8.082514 8.194912 5.638326 4.404550 3.097090 2.917604 1.427432 3.767464 0.000000 5.297781 1.274499 3.103589 1.387067 5.005655 6.688260 7.630257 7.934807 5.340538 4.375898 3.116591 2.515025 2.640566 4.363562 1.521565 0.000000 6.621175 4.806094 2.442328 4.555012 4.302166 7.015493 8.440078 8.284672 6.040510 4.601953 3.685720 4.260701 1.417989 3.043564 2.470539 3.912588 0.000000 4.074067 2.808763 4.335437 1.475514 5.417286 5.942843 6.448025 6.945733 4.596986 4.328378 3.503789 2.534583 4.595245 5.383687 3.871025 2.478393 5.998350 0.000000 7.204037 2.823318 3.773140 3.671965 6.018478 8.314071 9.502068 9.583953 7.042547 5.792769 4.482410 4.186898 2.438546 4.937829 1.420801 2.479432 2.809767 4.909612 0.000000 7.844425 5.016801 3.742314 5.274879 5.698205 8.394608 9.799117 9.653401 7.361175 5.941875 4.904739 5.202931 2.452503 4.423211 2.856384 4.367948 1.407231 6.699304 2.439756 0.000000 8.099100 4.190950 4.263511 4.916497 6.434409 8.972405 10.277740 10.241296 7.797120 6.445682 5.228579 5.172653 2.828794 5.214404 2.471350 3.804548 2.441123 6.237749 1.407383 1.414795 0.000000 3.351423 7.901974 4.608474 6.111403 2.488582 1.091659 2.282236 2.282750 2.191254 2.655351 4.060125 5.236905 6.041071 3.820566 6.960342 6.913243 6.751093 6.501869 8.328885 8.153580 8.858661 0.000000 4.014937 9.142564 6.703948 7.347331 4.810271 2.264815 1.093215 2.260774 3.495137 4.584626 5.882606 6.706203 8.117235 6.110078 8.773096 8.341815 9.031084 7.225786 10.188122 10.403517 10.929379 2.560161 0.000000 2.665610 8.125012 6.238470 6.182780 4.838134 2.250993 1.093547 2.236178 2.730682 4.084395 5.133225 5.584240 7.567449 6.039683 7.989927 7.347763 8.662031 5.858467 9.403784 9.969128 10.302688 3.145181 1.854943 0.000000 2.673991 8.896419 6.224001 6.671449 4.835776 2.251903 2.236807 1.093577 2.728610 4.073858 5.115719 5.575935 7.536201 6.032662 8.177278 7.864323 8.409098 6.736220 9.540264 9.730060 10.241929 3.145576 3.152232 2.512401 0.000000 4.020331 9.853714 6.689976 7.774557 4.807860 2.265745 2.261369 1.093261 3.493272 4.574839 5.866693 6.698788 8.087118 6.102937 8.948802 8.813004 8.781507 7.974009 10.317687 10.167787 10.870283 2.560871 2.585840 3.152192 1.854383 0.000000 2.355642 4.438931 3.395374 2.114837 4.152957 4.430324 5.255456 5.227427 2.950137 2.815212 2.112988 1.100178 4.055094 4.363763 3.997708 3.398084 5.300270 2.547863 5.236648 6.274523 6.247397 5.069690 6.223715 4.898925 4.848898 6.182908 0.000000 3.903999 3.984314 2.808804 2.131258 4.376829 5.562508 6.668428 6.465890 4.123973 3.394387 2.155605 1.107954 2.902396 4.078823 2.811604 2.790847 3.969172 3.300768 3.854238 4.756932 4.708404 5.955636 7.590293 6.488431 6.138869 7.284574 1.794687 0.000000 5.652575 5.880649 2.194240 5.122507 2.160965 5.085921 6.477748 6.485083 4.627995 3.254264 3.294684 4.650821 2.880314 1.086690 4.161704 4.962431 2.929406 6.260476 5.125542 4.209247 5.161458 4.488025 6.809831 6.940158 6.951040 6.821311 5.407575 4.955761 0.000000 6.692588 5.767151 2.641075 5.269163 3.979282 6.752738 8.242035 7.979108 5.959265 4.531446 3.902696 4.747795 2.174860 2.762556 3.456393 4.807610 1.094807 6.691673 3.904389 2.174458 3.435700 6.362680 8.777538 8.597413 8.175243 8.352053 5.697313 4.497825 2.447452 0.000000 4.265839 3.484168 5.068633 2.133620 6.163602 6.412497 6.840377 7.222671 5.033315 4.947474 4.113446 2.871675 5.275117 6.184787 4.498331 3.175565 6.636993 1.105924 5.417704 7.272728 6.744955 7.091669 7.701794 6.165134 6.850226 8.275783 2.609667 3.414230 7.109841 7.341726 0.000000 3.380036 3.641731 4.389510 2.125860 4.992970 5.129227 5.480732 6.116034 3.900476 3.876024 3.404337 2.773648 4.963544 5.205846 4.504803 3.233151 6.379025 1.104685 5.690738 7.249222 6.955596 5.735130 6.219378 4.846563 5.975599 7.159040 2.539684 3.751047 6.129603 6.935358 1.796994 0.000000 5.075890 2.314030 4.884536 2.097829 6.074255 6.783444 7.236327 7.862144 5.505469 5.137453 4.289309 3.443078 4.954691 5.914019 4.032313 2.517329 6.323608 1.100374 4.880785 6.879549 6.261124 7.267205 7.923855 6.631823 7.723380 8.883098 3.618903 4.133196 6.677111 7.105970 1.796839 1.806670 0.000000 7.689739 2.483711 4.647794 3.846887 6.866694 8.991855 10.079490 10.242481 7.665251 6.515721 5.174381 4.637077 3.418505 5.860217 2.153647 2.592783 3.903086 4.853100 1.094129 3.438759 2.181964 9.087438 10.781932 9.875895 10.149901 11.040487 5.601285 4.338777 6.100041 4.997771 5.269854 5.757835 4.641659 0.000000 8.735787 6.078111 4.611148 6.355139 6.373516 9.131637 10.583136 10.361182 8.185775 6.757127 5.820044 6.201519 3.441930 5.089748 3.951269 5.462206 2.169680 7.787847 3.435859 1.094928 2.184660 8.810229 11.155033 10.827270 10.464724 10.792971 7.252123 5.704462 4.707748 2.500834 8.349233 8.319673 7.973219 4.351982 0.000000 9.143161 4.834451 5.358005 5.821561 7.520098 10.065084 11.365026 11.325013 8.878075 7.536928 6.304279 6.158776 3.923316 6.284741 3.457664 4.650408 3.435356 7.072355 2.172540 2.182618 1.094546 9.951043 12.018841 11.371734 11.304940 11.953644 7.213224 5.635989 6.169023 4.344200 7.519905 7.860797 7.005886 2.517672 2.523229 0.000000 0.6402477 0.1914928 0.1562008 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10752 LenP2D= 34769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.741941741096 -930.942763766644 0.799177974452 -931.705348770164 -0.762585003520 -932.020741433356 -0.315392663192 -932.106601431163 -0.085859997807 -932.140463778063 -0.033862346900 -932.143956719770 -0.003492941707 -932.144427092292 -0.000470372522 -932.144593380289 -0.000166287998 -932.144610178052 -0.000016797762 -932.144612282641 -0.000002104590 -932.144673657412 -0.000061374771 -932.144674145617 -0.000000488204 -932.144674063594 0.000000082022 -932.144674327412 -0.000000263818 -932.144674344487 -0.000000017075 -932.144674346329 -0.000000001842 -932.144674346473 -0.000000000144 -932.144674346501 -0.000000000028 -932.144674346459 0.000000000042 -932.144674346 20 9.292057363597e+02 -5.439618378574e+03 1.944516668336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05715153e+00 1.07174062e+00 6.20390781e-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 36 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006731049 -0.023797286 0.009960373 -0.023664791 -0.039344598 -0.034406779 -0.011636913 -0.006824301 0.005400392 -0.020829623 -0.010818387 -0.013369003 0.012723927 0.029560855 -0.010661905 -0.047810982 0.000664975 0.031761489 0.008052086 0.024184577 -0.035058203 0.031696743 -0.025665139 -0.011614806 0.042217505 0.001019438 0.009071069 0.016342779 -0.010315074 0.006688882 0.002398187 -0.016367728 0.012680789 -0.015044635 0.003534965 0.005046177 -0.004082171 0.007459368 0.004230597 -0.011391923 0.032044286 -0.019011928 0.003853618 -0.002027126 0.005358866 0.030942787 0.019198380 0.027035556 -0.000501772 0.008959536 0.002591780 0.002234225 -0.002246411 -0.001377143 -0.007558871 -0.000726603 0.001256910 0.001741208 0.012895270 -0.000781240 -0.012260525 -0.007661822 0.000627763 -0.000474451 0.005336176 0.006739176 0.001626782 0.006769796 -0.003251979 -0.007019008 0.001378018 -0.002123836 -0.001181192 -0.007341502 0.000448834 0.007110873 -0.001529134 0.001980035 0.008914462 0.003175434 -0.003289037 -0.004648011 0.003863636 0.007930718 -0.002336001 0.001619132 -0.002904459 0.006106592 0.002465048 0.000302045 0.003059868 -0.007750613 0.004269669 0.007976310 -0.001880858 -0.001722976 -0.005679959 0.001032324 -0.002770787 0.003669166 -0.006016984 -0.002279068 -0.001950146 0.005792811 0.000242412 -0.005865098 -0.000640460 0.000999616 0.047810982 0.014006024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.183406725440 -932.183450745185 -0.000044019745 -932.183448508857 0.000002236327 -932.183451177118 -0.000002668261 -932.183451205196 -0.000000028078 -932.183451230276 -0.000000025080 -932.183451233014 -0.000000002738 -932.183451233178 -0.000000000165 -932.183451233211 -0.000000000033 -932.183451233213 -0.000000000002 -932.183451233 10 9.277552052995e+02 -5.372363173863e+03 1.911876999674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746074 -18.736702 -14.090823 -14.046544 -14.011925 -10.009897 -9.988491 -9.986845 -9.974900 -9.967500 -9.959451 -9.948244 -9.942690 -9.937811 -9.936039 -9.930239 -9.929515 -9.926668 -9.910436 -9.906941 -9.906639 -0.969837 -0.951626 -0.938655 -0.868383 -0.850492 -0.798188 -0.783426 -0.736120 -0.718223 -0.701693 -0.670002 -0.648903 -0.626853 -0.603388 -0.581492 -0.555790 -0.539124 -0.538867 -0.530367 -0.496561 -0.482246 -0.472629 -0.457348 -0.448262 -0.444448 -0.432534 -0.426444 -0.421103 -0.411808 -0.404612 -0.399848 -0.380950 -0.378726 -0.370963 -0.366199 -0.358837 -0.351445 -0.345492 -0.342942 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0.09404 0.22609 1.17440 0.81414 0.75532 0.53927 0.94163 0.90061 0.76672 0.14871 -0.02231 0.22382 0.51179 0.19902 0.51339 0.24137 0.50980 0.23052 0.50986 0.23061 0.51342 0.24158 0.50193 0.19346 0.50924 0.22611 0.51156 0.21048 0.51381 0.23063 0.51045 0.25691 0.50952 0.24225 0.50338 0.22108 0.50959 0.21110 0.51452 0.24624 0.51438 0.24491 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 36 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.274668 -0.282291 -0.270678 -0.113734 -0.079443 -0.322425 -0.475945 -0.475908 0.154607 -0.104266 0.338883 -0.565111 0.339822 -0.271472 0.119707 0.151029 -0.352587 -0.625815 -0.336898 -0.227594 -0.242308 0.289188 0.245248 0.259683 0.259527 0.244998 0.304603 0.264644 0.277964 0.255558 0.232639 0.248228 0.275548 0.279310 0.239249 0.240706 0.00000 -5.50650416e-01 1.06646940e+00 8.44300570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3996 2.7107 2.1460 3.7299 -115.8247 -117.2967 -125.6696 -9.5129 -11.5013 -1.4016 3.7723 2.3003 -6.0725 -9.5129 -11.5013 -1.4016 -28.6896 12.8956 23.3913 -13.6302 68.5925 28.3027 17.0726 1.7925 17.2261 13.9358 -6225.8683 -1777.6450 -443.6554 32.9331 -55.1739 -105.4774 -103.2986 163.4533 -123.6075 -1481.4629 -1246.3205 -397.0816 -30.9272 -8.1863 -18.8719 0 -932.1834512 5.243E-9 4.667E-5 2.8045865,1.7101977,-4.5147841,-7.0726005,-8.5509387,-1.0420689 C01 [X(C16H15N3O2)] -0.5506504 1.0664694 0.8443006 @ 0.000013563 0.000068344 -0.000006194 -0.000014680 -0.000041126 -0.000027692 0.000010455 0.000033640 -0.000019609 -0.000035049 0.000072794 0.000023979 -0.000034400 -0.000111709 -0.000136285 0.000047253 -0.000190263 0.000073255 -0.000103792 0.000114858 0.000107178 0.000001794 0.000081194 0.000047662 -0.000000754 -0.000058763 -0.000038239 -0.000023627 0.000037169 0.000165904 0.000030680 -0.000016101 -0.000051240 0.000049687 0.000003499 -0.000067458 -0.000037419 -0.000001591 0.000017333 -0.000026112 0.000030981 0.000053417 0.000017289 -0.000032673 -0.000056167 0.000029315 0.000075745 0.000078023 0.000004734 -0.000009663 0.000003075 0.000042377 -0.000035075 -0.000032571 -0.000015871 0.000006940 0.000000518 -0.000002675 -0.000013147 -0.000008916 0.000036436 0.000004257 0.000000136 0.000047115 0.000046656 0.000013117 0.000024734 -0.000041782 -0.000018109 0.000038695 -0.000019050 -0.000066970 -0.000022509 -0.000012572 -0.000029282 0.000005258 0.000000753 -0.000061619 -0.000022078 -0.000009905 -0.000005390 -0.000007989 0.000004580 0.000007019 -0.000017105 0.000011035 0.000009409 0.000003980 -0.000008575 0.000000823 -0.000027191 -0.000007215 -0.000004961 -0.000006980 0.000016226 0.000037359 0.000000027 -0.000006524 -0.000008941 0.000009663 0.000007520 0.000002536 -0.000010934 -0.000014088 0.000010239 -0.000003891 0.000013631 -0.000011343 266.19009999999986 AuxInfo=1/0/N:18,21,20,19,17,7,8,12,14,6,15,13,11,10,9,16,5,4,3,1,2/E:(6,7)/CRV:2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:36O1O1NNN2CCCC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s5s9;s3s10;s4s11;s3;s3s5;s13;s2s4s15;s13;s4;s15;s17;s19s20;s6;s7;s7;s8;s8;s12;s12;s14;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000129696 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:18,21,20,19,17,7,8,12,14,6,15,13,11,10,9,16,5,4,3,1,2/E:(6,7)/CRV:2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:36O1O1NNN2CCCC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s5s9;s3s10;s4s11;s3;s3s5;s13;s2s4s15;s13;s4;s15;s17;s19s20;s6;s7;s7;s8;s8;s12;s12;s14;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7632.inp" -scrdir="/scratch/" chk=000129696-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 000129696 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000212 0.000063 0.083429 0.021752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.623425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.5475126140 240 564 240 74 74 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 36 36 36 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 0 266.19009999999986 AuxInfo=1/0/N:18,21,20,19,17,7,8,12,14,6,15,13,11,10,9,16,5,4,3,1,2/E:(6,7)/CRV:2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:36O1O1NNN2CCCC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s5s9;s3s10;s4s11;s3;s3s5;s13;s2s4s15;s13;s4;s15;s17;s19s20;s6;s7;s7;s8;s8;s12;s12;s14;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.274105 0.000000 4.308243 4.238998 0.000000 4.045582 2.329304 3.065138 0.000000 3.698427 6.050710 2.270424 4.570380 0.000000 2.423353 7.675908 4.730236 5.711413 2.941187 0.000000 2.978566 8.490382 6.075969 6.551321 4.364050 1.553173 0.000000 2.983000 8.944620 6.067245 6.834368 4.362734 1.554004 1.514894 0.000000 1.279547 6.370503 3.681373 4.292934 2.547128 1.489009 2.600871 2.599607 0.000000 2.399074 5.476584 2.238136 3.610725 1.416586 2.534479 3.871871 3.865346 1.478565 0.000000 2.975281 4.308541 1.399704 2.453038 2.310697 3.875650 5.112418 5.101989 2.579807 1.405645 0.000000 3.124306 3.688065 2.510444 1.484287 3.791924 4.804330 5.818051 5.813339 3.335636 2.673061 1.497415 0.000000 5.486393 3.672758 1.435868 3.167141 3.656977 6.150957 7.474295 7.455465 5.027638 3.633068 2.519124 2.984354 0.000000 4.587366 5.391765 1.408591 4.284938 1.337311 4.247741 5.656030 5.651786 3.615628 2.195561 2.257647 3.680772 2.552372 0.000000 5.832316 2.411802 2.501740 2.506457 4.724626 6.912356 8.082514 8.194911 5.638326 4.404550 3.097090 2.917604 1.427432 3.767463 0.000000 5.297781 1.274499 3.103588 1.387067 5.005655 6.688260 7.630257 7.934807 5.340538 4.375898 3.116591 2.515025 2.640566 4.363562 1.521565 0.000000 6.621175 4.806094 2.442328 4.555012 4.302166 7.015494 8.440077 8.284672 6.040510 4.601953 3.685720 4.260701 1.417989 3.043564 2.470539 3.912587 0.000000 4.074068 2.808762 4.335437 1.475515 5.417286 5.942843 6.448025 6.945733 4.596986 4.328379 3.503790 2.534583 4.595245 5.383687 3.871025 2.478393 5.998350 0.000000 7.204038 2.823317 3.773140 3.671965 6.018478 8.314071 9.502067 9.583953 7.042547 5.792769 4.482411 4.186898 2.438547 4.937829 1.420801 2.479431 2.809767 4.909612 0.000000 7.844425 5.016801 3.742314 5.274879 5.698204 8.394608 9.799116 9.653401 7.361175 5.941875 4.904739 5.202931 2.452503 4.423211 2.856384 4.367948 1.407231 6.699304 2.439757 0.000000 8.099100 4.190950 4.263511 4.916497 6.434409 8.972405 10.277740 10.241296 7.797120 6.445682 5.228580 5.172653 2.828795 5.214404 2.471350 3.804548 2.441123 6.237749 1.407384 1.414795 0.000000 3.351422 7.901975 4.608475 6.111403 2.488582 1.091659 2.282235 2.282750 2.191254 2.655351 4.060125 5.236906 6.041072 3.820567 6.960342 6.913243 6.751094 6.501870 8.328886 8.153580 8.858662 0.000000 4.014937 9.142565 6.703949 7.347331 4.810272 2.264815 1.093215 2.260773 3.495137 4.584626 5.882607 6.706203 8.117235 6.110078 8.773096 8.341816 9.031084 7.225787 10.188123 10.403517 10.929380 2.560161 0.000000 2.665610 8.125013 6.238470 6.182780 4.838134 2.250993 1.093546 2.236177 2.730682 4.084395 5.133226 5.584240 7.567450 6.039684 7.989927 7.347764 8.662032 5.858468 9.403784 9.969128 10.302688 3.145180 1.854942 0.000000 2.673991 8.896419 6.224001 6.671449 4.835777 2.251903 2.236807 1.093577 2.728610 4.073858 5.115718 5.575935 7.536201 6.032663 8.177279 7.864323 8.409098 6.736220 9.540264 9.730059 10.241930 3.145576 3.152232 2.512401 0.000000 4.020331 9.853714 6.689977 7.774558 4.807861 2.265746 2.261368 1.093261 3.493272 4.574839 5.866693 6.698789 8.087118 6.102937 8.948803 8.813005 8.781508 7.974009 10.317687 10.167787 10.870284 2.560870 2.585839 3.152191 1.854383 0.000000 2.355642 4.438932 3.395374 2.114838 4.152958 4.430324 5.255456 5.227427 2.950137 2.815212 2.112988 1.100178 4.055094 4.363763 3.997709 3.398084 5.300270 2.547864 5.236648 6.274523 6.247397 5.069690 6.223715 4.898925 4.848898 6.182908 0.000000 3.904000 3.984314 2.808804 2.131258 4.376830 5.562509 6.668428 6.465891 4.123974 3.394389 2.155605 1.107954 2.902397 4.078824 2.811604 2.790847 3.969173 3.300769 3.854238 4.756933 4.708405 5.955636 7.590293 6.488431 6.138870 7.284575 1.794687 0.000000 5.652574 5.880650 2.194240 5.122507 2.160965 5.085921 6.477747 6.485083 4.627995 3.254263 3.294684 4.650821 2.880314 1.086690 4.161704 4.962431 2.929406 6.260476 5.125543 4.209247 5.161458 4.488025 6.809831 6.940158 6.951040 6.821311 5.407575 4.955762 0.000000 6.692588 5.767151 2.641076 5.269163 3.979282 6.752738 8.242035 7.979108 5.959265 4.531446 3.902696 4.747796 2.174860 2.762556 3.456393 4.807610 1.094807 6.691673 3.904389 2.174458 3.435700 6.362680 8.777538 8.597413 8.175243 8.352053 5.697313 4.497825 2.447452 0.000000 4.265840 3.484167 5.068632 2.133620 6.163602 6.412497 6.840376 7.222671 5.033316 4.947475 4.113446 2.871675 5.275117 6.184787 4.498331 3.175565 6.636993 1.105924 5.417704 7.272728 6.744955 7.091669 7.701794 6.165135 6.850226 8.275783 2.609667 3.414230 7.109841 7.341726 0.000000 3.380036 3.641732 4.389510 2.125861 4.992971 5.129227 5.480731 6.116034 3.900476 3.876024 3.404337 2.773649 4.963545 5.205846 4.504804 3.233151 6.379025 1.104685 5.690739 7.249222 6.955597 5.735131 6.219378 4.846564 5.975599 7.159040 2.539685 3.751048 6.129604 6.935358 1.796994 0.000000 5.075891 2.314030 4.884536 2.097830 6.074256 6.783445 7.236327 7.862144 5.505469 5.137454 4.289310 3.443078 4.954692 5.914019 4.032313 2.517330 6.323608 1.100374 4.880786 6.879550 6.261124 7.267206 7.923855 6.631824 7.723380 8.883098 3.618904 4.133196 6.677112 7.105971 1.796839 1.806670 0.000000 7.689739 2.483711 4.647793 3.846886 6.866694 8.991854 10.079490 10.242481 7.665251 6.515721 5.174381 4.637077 3.418505 5.860217 2.153647 2.592783 3.903085 4.853100 1.094129 3.438759 2.181964 9.087438 10.781932 9.875895 10.149901 11.040488 5.601285 4.338777 6.100041 4.997771 5.269855 5.757835 4.641659 0.000000 8.735787 6.078111 4.611148 6.355138 6.373516 9.131637 10.583136 10.361182 8.185775 6.757127 5.820044 6.201519 3.441930 5.089748 3.951269 5.462206 2.169681 7.787848 3.435860 1.094928 2.184660 8.810229 11.155034 10.827270 10.464724 10.792971 7.252123 5.704462 4.707748 2.500834 8.349233 8.319673 7.973219 4.351982 0.000000 9.143161 4.834451 5.358005 5.821561 7.520098 10.065084 11.365025 11.325013 8.878076 7.536928 6.304279 6.158776 3.923316 6.284741 3.457664 4.650407 3.435355 7.072355 2.172540 2.182619 1.094546 9.951043 12.018841 11.371734 11.304941 11.953644 7.213225 5.635989 6.169023 4.344200 7.519906 7.860797 7.005886 2.517672 2.523229 0.000000 C16H15N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:18,21,20,19,17,7,8,12,14,6,15,13,11,10,9,16,5,4,3,1,2/E:(6,7)/CRV:2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:36O1O1NNN2CCCC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s5s9;s3s10;s4s11;s3;s3s5;s13;s2s4s15;s13;s4;s15;s17;s19s20;s6;s7;s7;s8;s8;s12;s12;s14;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6402477 0.1914928 0.1562008 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= 12246 NPrTT= 63321 LenC2= 10752 LenP2D= 34769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.812275140964 -930.827108044086 0.985167096878 -931.653170162885 -0.826062118799 -932.077600279996 -0.424430117112 -932.118861840114 -0.041261560118 -932.178789614559 -0.059927774445 -932.182523100541 -0.003733485982 -932.183242646648 -0.000719546107 -932.183410962576 -0.000168315928 -932.183440944056 -0.000029981480 -932.183443522179 -0.000002578124 -932.183416605059 0.000026917121 -932.183416901555 -0.000000296496 -932.183416982447 -0.000000080892 -932.183417179420 -0.000000196973 -932.183417232506 -0.000000053086 -932.183417236846 -0.000000004339 -932.183417237111 -0.000000000266 -932.183417237098 0.000000000014 -932.183417237131 -0.000000000034 -932.183417237 20 9.277553240453e+02 -5.372363278768e+03 1.911877024871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207062. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 6.17D+02 1.31D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.62D+02 2.44D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.21D-01 8.81D-02. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 3.40D-04 1.84D-03. 90 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 5.87D-08 1.74D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 6.91D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.12D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 537 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.626 -12.720 196.269 2.410 3.877 114.600 520.919 -12.235 398.413 -7.252 18.030 212.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3187.400S Wed Jul 5 07:26:37 2017 -18.74607 -18.73671 -14.09083 -14.04655 -14.01193 -10.00991 -9.98848 -9.98685 -9.97490 -9.96750 -9.95944 -9.94824 -9.94268 -9.93781 -9.93604 -9.93024 -9.92951 -9.92667 -9.91043 -9.90694 -9.90664 -0.96984 -0.95163 -0.93865 -0.86838 -0.85049 -0.79818 -0.78342 -0.73612 -0.71823 -0.70169 -0.67000 -0.64890 -0.62685 -0.60339 -0.58149 -0.55579 -0.53912 -0.53887 -0.53037 -0.49656 -0.48225 -0.47263 -0.45734 -0.44826 -0.44445 -0.43253 -0.42644 -0.42110 -0.41181 -0.40461 -0.39985 -0.38095 -0.37872 -0.37096 -0.36620 -0.35884 -0.35144 -0.34549 -0.34294 -0.33341 -0.33073 -0.32801 -0.31988 -0.28740 -0.27048 -0.25591 -0.25258 -0.24510 -0.23824 -0.22602 -0.21381 -0.20917 -0.20306 -0.09336 -0.08274 -0.06854 -0.03006 -0.01106 0.03295 0.06651 0.07188 0.08109 0.08758 0.09340 0.09657 0.10075 0.10492 0.11332 0.11801 0.11893 0.12144 0.12323 0.13044 0.13521 0.14019 0.14358 0.14708 0.15510 0.16177 0.17848 0.18048 0.19523 0.20367 0.20998 0.21259 0.21498 0.22157 0.22376 0.22713 0.22889 0.24818 0.25033 0.26146 0.26458 0.27168 0.27473 0.27855 0.28499 0.28618 0.28913 0.29201 0.30006 0.31027 0.31038 0.31702 0.32182 0.32751 0.33147 0.33927 0.34240 0.34987 0.35587 0.35963 0.36877 0.37398 0.37923 0.38335 0.38984 0.39972 0.41109 0.41568 0.42126 0.42189 0.43218 0.43646 0.44309 0.44887 0.45613 0.46121 0.46964 0.47497 0.48798 0.50349 0.51297 0.51801 0.52475 0.54130 0.54456 0.55938 0.57174 0.58840 0.59881 0.60648 0.62287 0.64249 0.65540 0.66078 0.68633 0.68819 0.70814 0.71405 0.72773 0.77628 0.78101 0.79188 0.81056 0.82363 0.84465 0.85571 0.86900 0.87115 0.89438 0.90142 0.91540 0.92250 0.92775 0.93734 0.95434 0.97511 0.98864 0.99814 1.01754 1.03814 1.04960 1.06369 1.08635 1.11227 1.11790 1.12140 1.13046 1.14198 1.15611 1.16830 1.17840 1.19315 1.19916 1.21267 1.23452 1.24662 1.28469 1.34752 1.38142 1.43354 1.45815 1.47638 1.50363 1.69674 1.69988 22.26235 22.37731 22.45952 22.50272 22.52121 22.54510 22.55379 22.57587 22.58207 22.60991 22.61771 22.64730 22.65470 22.66640 22.73862 22.75528 31.47567 31.49530 31.54964 41.55938 41.56314 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 36 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.274661 -0.282266 -0.270654 -0.113586 -0.079439 -0.322336 -0.475925 -0.476004 0.154564 -0.104175 0.339006 -0.565165 0.339701 -0.271460 0.119795 0.150732 -0.352554 -0.625662 -0.336965 -0.227575 -0.242300 0.289156 0.245221 0.259685 0.259541 0.245014 0.304607 0.264602 0.277976 0.255579 0.232614 0.248188 0.275487 0.279330 0.239236 0.240692 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 N N N C C C C C C C C C C C C C C C C -0.274661 -0.282266 -0.270654 -0.113586 -0.079439 -0.033180 0.028980 0.028551 0.154564 -0.104175 0.339006 0.004044 0.339701 0.006516 0.119795 0.150732 -0.096975 0.130627 -0.057636 0.011661 -0.001608 0.00000 5.98134660e-01 -1.16645792e+00 6.59373835e-01 3.06625761e+02 -1.27195970e+01 1.96269211e+02 2.41035968e+00 3.87696929e+00 1.14600486e+02 -8.7976 -3.8455 -0.0009 -0.0004 0.0005 3.5999 31.2768 48.8134 64.8187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2622 48.7882 64.8085 69.1766 84.6934 100.3304 117.3445 124.5432 166.1519 204.9020 217.7265 225.5917 257.5230 277.8485 287.4205 312.6950 333.4525 368.5929 379.2192 409.8898 440.4286 472.2411 504.1927 523.2358 570.8835 629.6014 648.5740 655.9059 665.3087 684.4642 706.4915 736.6251 748.5602 764.7975 771.8197 782.0537 790.6858 797.5572 805.0253 855.4457 884.8831 890.0922 900.8253 914.5468 961.7997 967.5781 996.4376 998.0203 1037.0796 1042.0576 1070.4470 1072.8631 1078.9247 1087.7081 1109.9778 1121.4295 1127.7251 1152.9740 1178.1498 1181.4160 1182.6588 1195.0548 1218.4009 1234.6361 1246.1990 1267.9862 1287.7560 1318.6237 1328.4354 1365.2037 1385.9682 1387.3485 1405.5535 1421.0515 1423.3977 1428.2901 1443.9497 1454.8642 1468.4386 1478.0459 1479.9043 1489.1415 1551.9761 1561.8304 1564.0516 1586.3119 1611.8561 2982.5975 2985.0822 3065.9640 3099.5309 3101.3908 3106.3479 3124.0001 3139.8133 3151.7927 3164.1569 3173.4995 3176.8976 3206.0229 3224.9713 3241.6494 4.7763 3.9498 5.6205 3.7594 4.0329 4.3699 1.4379 2.1324 4.6036 5.3427 5.6731 4.2250 3.6494 4.7807 3.3959 4.5552 4.5775 4.8228 4.9399 4.0745 4.5529 7.1845 4.0905 4.3648 4.3664 6.3859 6.3311 4.1795 5.2144 4.9688 2.8935 4.8367 5.8494 2.5349 3.6068 1.7029 2.1345 1.2021 1.9680 5.0895 1.4940 1.5512 3.8663 4.0827 2.5021 1.4167 2.4710 1.7966 2.4420 1.2787 1.7824 1.9570 1.3015 1.9750 1.0942 1.3276 2.0112 2.3152 1.2228 1.3913 2.5347 2.0913 2.4261 2.3548 2.3763 2.0626 1.5445 2.4381 1.8185 6.8209 4.6540 2.4951 2.3634 1.3137 1.0885 2.8538 1.4513 3.0852 1.1162 1.1804 2.5591 1.1291 7.2134 6.7415 8.3073 7.2927 6.4428 1.0411 1.0616 1.1015 1.0497 1.0958 1.0611 1.0992 1.0861 1.0903 1.0949 1.0919 1.1002 1.1183 1.1158 1.0987 0.0028 0.0055 0.0139 0.0106 0.0170 0.0259 0.0117 0.0195 0.0749 0.1322 0.1585 0.1267 0.1426 0.2174 0.1653 0.2624 0.2999 0.3861 0.4186 0.4033 0.5203 0.9440 0.6127 0.7041 0.8384 1.4914 1.5691 1.0594 1.3599 1.3715 0.8509 1.5463 1.9311 0.8736 1.2659 0.6137 0.7862 0.4505 0.7514 2.1944 0.6892 0.7241 1.8485 2.0119 1.3637 0.7814 1.4455 1.0544 1.5475 0.8181 1.2034 1.3272 0.8926 1.3767 0.7943 0.9837 1.5070 1.8133 1.0000 1.1441 2.0888 1.7597 2.1220 2.1149 2.1744 1.9539 1.5090 2.4977 1.8908 7.4900 5.2672 2.8295 2.7509 1.5630 1.2994 3.4301 1.7828 3.8474 1.4181 1.5194 3.3021 1.4753 10.2367 9.6889 11.9733 10.8122 9.8623 5.4565 5.5735 6.1004 5.9415 6.2098 6.0328 6.3206 6.3084 6.3814 6.4587 6.4788 6.5425 6.7722 6.8373 6.8024 0.6940 2.3327 4.8617 0.5481 3.7510 2.2697 0.3321 0.4778 4.0195 0.4568 0.5901 2.2595 4.9152 8.5011 2.1293 1.6966 1.2479 21.5707 3.1795 6.6669 2.3761 0.3074 8.4728 4.8130 1.9243 2.1632 9.2630 3.6736 3.4814 19.9100 16.8006 3.9219 10.2275 39.0283 5.3142 49.3139 1.3702 3.9108 10.3066 0.4263 0.2703 5.4971 5.2791 82.9206 54.5561 6.1253 70.8103 55.9987 24.5326 18.6963 13.3908 42.7413 9.4254 9.3021 3.6362 0.7384 8.4646 27.5453 7.4868 0.7229 29.3554 4.5172 66.6216 59.6011 9.8424 6.4583 16.9472 7.5823 26.9984 1.3948 105.2056 59.0915 148.6826 65.4249 11.7984 11.5486 51.2347 130.8832 27.1527 17.1558 47.0073 3.0167 158.8764 251.1907 48.1777 130.7905 22.9580 38.0151 24.6303 22.6716 17.3752 7.5777 12.7170 1.3200 1.8268 9.9574 5.9122 1.9692 17.6622 0.2044 11.8426 0.4689 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.04 -0.09 0.11 0.01 0.06 -0.01 0.05 -0.09 0.04 0.03 -0.05 -0.01 0.06 -0.11 -0.02 -0.04 0.03 -0.14 -0.13 0.21 0.08 -0.18 0.19 -0.02 0.03 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