Gaussian 09 GINC-KIMIK2101 CBGUSER 000154971 EM64L-G09RevD.01 31-Aug-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 242.16539999999986 0 1 AuxInfo=1/0/N:9,7,8,15,13,16,18,5,6,17,12,10,11,14,19,4,2,3,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,11.3,13.3,14.3,15.3,18.1/rA:40OOO1NCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s11;s11;s1s12;s13;s14s15;s1;s17;s2s3s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13120.inp" -scrdir="/scratch/" chk=000154971.chk nprocshared=8 mem=21GB #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 000154971 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R40 R41 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 14 17 19 40 19 5 6 10 7 20 21 8 22 23 9 24 25 9 26 27 28 29 11 30 31 12 13 14 32 15 33 16 16 34 35 18 36 37 19 38 39 1.3608 1.4269 1.3565 0.9809 1.2242 1.4698 1.4697 1.4627 1.5294 1.0987 1.0947 1.5295 1.0968 1.098 1.5245 1.0959 1.0975 1.5243 1.0975 1.0959 1.0955 1.0969 1.5036 1.0981 1.0977 1.3888 1.3887 1.3949 1.086 1.3947 1.0862 1.3949 1.3949 1.086 1.0866 1.5183 1.0981 1.0961 1.5089 1.094 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 14 19 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 4 4 4 11 11 30 10 10 12 11 11 14 11 11 15 1 1 12 13 13 16 14 14 15 1 1 1 18 18 36 17 17 17 19 19 38 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 40 6 10 10 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 11 30 31 30 31 31 12 13 13 14 32 32 15 33 33 12 16 16 16 34 34 15 35 35 18 36 37 36 37 37 19 38 39 38 39 39 3 18 18 117.0781 111.9093 111.1798 110.4715 110.4796 111.1438 110.5807 112.7065 109.2341 106.1149 106.8513 111.1557 109.7638 110.8852 108.0994 109.5465 107.2718 111.3406 109.7615 109.5615 109.604 109.5091 106.9625 111.3205 109.5522 109.7481 109.4571 109.7122 106.9492 110.4513 110.0944 109.4979 110.1003 109.5042 107.1287 110.5211 110.6389 110.2838 110.6769 107.476 107.1394 119.5681 119.5456 120.8864 119.555 119.3657 121.0174 119.5634 121.1593 119.2773 120.0154 119.9914 119.9932 119.9936 120.0119 119.9945 120.0084 120.3119 119.6796 109.3217 111.6522 108.9892 108.3837 109.2688 109.1939 111.2706 111.1188 108.877 108.6085 107.9759 108.9107 123.4015 112.613 123.9826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 17 17 14 14 14 40 40 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 30 30 31 31 10 10 13 13 10 10 12 12 11 11 32 32 11 11 33 33 1 1 12 12 13 13 34 34 1 1 1 36 36 36 37 37 37 17 17 38 38 39 39 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 14 14 17 17 17 19 19 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 12 16 18 36 37 3 18 7 20 21 7 20 21 8 22 23 8 22 23 11 30 31 11 30 31 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 12 13 12 13 12 13 14 32 14 32 15 33 15 33 1 16 1 16 16 34 16 34 15 35 15 35 14 35 14 35 19 38 39 19 38 39 19 38 39 2 3 2 3 2 3 -29.9651 149.9934 -152.2903 -32.3721 88.3377 -0.2499 -179.6492 58.951 -62.5495 177.9264 -178.0133 60.4862 -59.0379 -58.9697 -178.5086 63.1467 177.9993 58.4604 -59.8843 60.0008 -62.9461 178.6988 -176.5571 60.496 -57.8591 -55.804 -177.3459 65.4831 66.4802 -55.0617 -172.2327 -178.6607 59.7974 -57.3735 55.8277 -65.3748 177.4836 176.3541 55.1517 -61.9899 -67.0624 171.7351 54.5936 52.3269 174.1288 -68.3406 173.9604 -64.2377 53.2929 -68.9909 52.811 170.3416 -52.3269 -174.1253 68.3368 68.9311 -52.8673 -170.4052 -174.0037 64.1978 -53.34 44.983 -135.0021 167.9078 -12.0773 -75.4093 104.6056 -179.9962 2.835 -0.0113 -177.1801 179.992 -0.0613 0.0071 179.9538 179.9698 0.0112 -2.9093 177.1321 -0.0028 -179.9983 -179.9505 0.054 -179.9656 -0.005 -0.007 179.9536 0.0028 -179.9581 179.9983 0.0374 60.3066 -178.5324 -58.5823 -61.6006 59.5604 179.5105 179.5057 -59.3333 60.6167 -147.9652 32.6396 89.4161 -89.9791 -28.5382 152.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 240 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 40 40 40 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= 61887 LenC2= 10811 LenP2D= 34493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.95D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00388 0.00488 0.00636 0.00666 0.00710 0.00975 0.01035 0.01683 0.01788 0.01858 0.02139 0.02159 0.02166 0.02179 0.02200 0.02210 0.02243 0.02268 0.02292 0.02328 0.03165 0.03870 0.04080 0.04399 0.04534 0.04650 0.04923 0.04982 0.05100 0.05516 0.05645 0.05677 0.05871 0.05938 0.06132 0.06603 0.06756 0.07965 0.08031 0.08077 0.08568 0.08934 0.09223 0.09313 0.09469 0.10192 0.11101 0.12004 0.12428 0.13048 0.13536 0.13683 0.14866 0.15478 0.15956 0.15998 0.16003 0.16066 0.16359 0.18328 0.21229 0.21925 0.22068 0.22643 0.22835 0.23243 0.23844 0.24253 0.24571 0.25136 0.25299 0.28147 0.28927 0.29121 0.29401 0.29851 0.31062 0.31592 0.33553 0.33791 0.33860 0.33902 0.33931 0.33951 0.33971 0.33977 0.34021 0.34054 0.34130 0.34140 0.34166 0.34196 0.34258 0.34315 0.34541 0.35196 0.35250 0.35273 0.35349 0.35685 0.36294 0.37478 0.39774 0.42757 0.43529 0.46068 0.46996 0.47263 0.48812 0.50563 0.51456 0.54822 0.92875 RFO step: Lambda=-1.98120434D-08. 1 2 3 0.00143453 0.00000159 0.00000000 0.00000045 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.66051 2.77942 2.64704 1.88244 2.36078 2.80886 2.80505 2.79954 2.91357 2.12229 2.08749 2.91348 2.09147 2.12245 2.92195 2.09166 2.09271 2.92261 2.09288 2.09223 2.09097 2.09774 2.88667 2.11751 2.09673 2.67788 2.67139 2.67081 2.06848 2.67669 2.07210 2.67813 2.66006 2.07078 2.06778 2.88730 2.09306 2.09443 2.87101 2.09395 2.08220 2.05155 1.90588 1.94699 1.96006 1.96048 1.93880 1.92916 1.89057 1.90637 1.92559 1.87222 1.93662 1.89151 1.93997 1.92145 1.90060 1.87267 1.93412 1.90843 1.89846 1.93241 1.91272 1.87649 1.93368 1.89706 1.90988 1.91094 1.93189 1.87926 1.92158 1.93084 1.90758 1.92915 1.90705 1.86664 1.97958 1.95680 1.86925 1.90066 1.89712 1.85524 2.08935 2.10425 2.08880 2.09139 2.05000 2.14164 2.09461 2.09170 2.09687 2.16636 2.01055 2.10627 2.10587 2.09340 2.08388 2.07936 2.07724 2.12655 1.85080 1.92164 1.91793 1.93016 1.93156 1.91114 1.95536 1.90906 1.93410 1.87435 1.91336 1.87489 2.13332 1.93943 2.20990 -0.02434 3.12099 -3.08857 -1.00005 1.10641 -0.00360 -3.11204 1.02673 -1.09243 -3.13894 -3.03774 1.12628 -0.92023 -1.02943 -3.14108 1.08831 3.03528 0.92362 -1.13017 1.22842 -0.93324 -2.96180 -2.84330 1.27824 -0.75033 -0.97971 -3.11457 1.12407 1.15274 -0.98211 -3.02666 -3.07656 1.07177 -0.97278 0.98650 -1.11392 3.12138 3.08040 0.97998 -1.06790 -1.15421 3.02856 0.98068 0.93645 3.07390 -1.15838 3.05726 -1.08847 0.96243 -1.15885 0.97861 3.02951 -0.93999 -3.07845 1.15515 1.15214 -0.98631 -3.03590 -3.06200 1.08274 -0.96685 0.60178 -2.58248 2.79374 -0.39052 -1.47526 1.62367 3.09748 -0.06261 -0.00182 3.12126 -3.08943 0.05461 0.00951 -3.12964 3.13877 -0.00676 0.01669 -3.12884 -0.00876 -3.14154 3.13038 -0.00240 -3.13765 -0.00536 0.00754 3.13983 0.00024 -3.13179 3.13305 0.00103 1.28571 -2.92121 -0.85735 -0.79722 1.27903 -2.94029 -2.91822 -0.84196 1.22190 -2.63231 0.54423 1.55426 -1.55239 -0.47753 2.69900 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00006 -0.00009 -0.00008 -0.00004 -0.00007 -0.00006 0.00002 0.00005 0.00006 0.00000 0.00004 0.00004 0.00002 0.00006 0.00007 -0.00040 -0.00046 -0.00042 -0.00048 -0.00046 -0.00052 -0.00009 0.00003 -0.00003 0.00009 0.00000 0.00008 -0.00006 0.00002 0.00001 0.00007 -0.00012 -0.00005 0.00010 -0.00001 0.00002 -0.00009 0.00003 0.00006 -0.00003 0.00000 -0.00005 -0.00009 0.00005 0.00002 -0.00005 -0.00010 -0.00006 -0.00010 -0.00015 -0.00011 -0.00010 -0.00014 -0.00010 0.00014 0.00009 0.00022 0.00016 0.00014 0.00008 0.00005 0.00008 0.00001 -0.00002 -0.00005 -0.00003 -0.00008 -0.00009 0.00003 -0.00004 -0.00001 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00014 -0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00006 0.00001 -0.00003 0.00004 -0.00006 0.00002 -0.00005 0.00005 0.00004 0.00000 0.00012 0.00003 0.00000 0.00004 0.00001 -0.00009 0.00000 0.00000 0.00004 0.00006 -0.00007 -0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00003 0.00000 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00010 -0.00001 0.00011 -0.00006 -0.00014 0.00000 0.00003 -0.00008 0.00005 -0.00001 -0.00012 0.00014 -0.00003 0.00011 -0.00008 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00004 -0.00007 -0.00007 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00010 -0.00004 -0.00009 0.00012 0.00002 0.00012 0.00004 0.00000 -0.00004 -0.00070 -0.00067 0.00071 0.00070 0.00075 -0.00002 -0.00003 -0.00007 -0.00010 -0.00013 0.00013 0.00009 0.00007 0.00003 0.00008 0.00001 -0.00011 -0.00005 -0.00012 0.00063 0.00064 0.00059 0.00079 0.00080 0.00074 0.00011 0.00015 0.00019 0.00015 0.00018 0.00022 0.00010 0.00014 0.00018 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00006 -0.00008 -0.00006 -0.00008 -0.00007 -0.00009 -0.00012 -0.00011 -0.00013 -0.00015 -0.00014 -0.00016 0.00004 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00150 -0.00159 -0.00149 -0.00158 -0.00161 -0.00169 -0.00006 0.00025 0.00003 0.00034 0.00002 -0.00005 -0.00006 -0.00014 0.00006 0.00003 -0.00027 -0.00029 0.00004 0.00002 0.00011 0.00009 -0.00009 -0.00006 -0.00006 -0.00004 0.00003 0.00000 0.00005 0.00002 -0.00001 0.00004 0.00010 0.00000 0.00005 0.00011 -0.00004 0.00001 0.00007 0.00076 0.00074 0.00080 0.00078 0.00059 0.00057 2.66056 2.77950 2.64705 1.88241 2.36073 2.80882 2.80497 2.79944 2.91360 2.12225 2.08749 2.91353 2.09148 2.12242 2.92195 2.09167 2.09272 2.92258 2.09288 2.09223 2.09097 2.09776 2.88682 2.11748 2.09674 2.67788 2.67137 2.67084 2.06849 2.67673 2.07210 2.67809 2.66007 2.07077 2.06780 2.88736 2.09307 2.09440 2.87105 2.09389 2.08222 2.05150 1.90594 1.94704 1.96006 1.96060 1.93883 1.92917 1.89061 1.90638 1.92551 1.87222 1.93662 1.89156 1.94003 1.92138 1.90056 1.87267 1.93414 1.90839 1.89849 1.93239 1.91276 1.87646 1.93369 1.89703 1.90991 1.91097 1.93187 1.87925 1.92160 1.93086 1.90756 1.92914 1.90705 1.86663 1.97968 1.95679 1.86936 1.90060 1.89697 1.85524 2.08938 2.10417 2.08885 2.09138 2.04988 2.14178 2.09458 2.09181 2.09679 2.16635 2.01057 2.10626 2.10586 2.09340 2.08390 2.07939 2.07728 2.12648 1.85073 1.92165 1.91794 1.93018 1.93156 1.91116 1.95526 1.90902 1.93401 1.87446 1.91338 1.87501 2.13336 1.93943 2.20986 -0.02504 3.12031 -3.08786 -0.99935 1.10716 -0.00361 -3.11207 1.02667 -1.09253 -3.13907 -3.03761 1.12637 -0.92016 -1.02941 -3.14100 1.08832 3.03517 0.92357 -1.13030 1.22905 -0.93259 -2.96121 -2.84251 1.27904 -0.74958 -0.97960 -3.11442 1.12426 1.15289 -0.98193 -3.02644 -3.07646 1.07191 -0.97260 0.98648 -1.11395 3.12137 3.08040 0.97996 -1.06790 -1.15427 3.02848 0.98062 0.93637 3.07384 -1.15847 3.05713 -1.08858 0.96230 -1.15900 0.97847 3.02935 -0.93996 -3.07844 1.15519 1.15216 -0.98632 -3.03588 -3.06198 1.08272 -0.96684 0.60028 -2.58407 2.79225 -0.39210 -1.47686 1.62198 3.09742 -0.06236 -0.00180 3.12161 -3.08941 0.05456 0.00945 -3.12977 3.13883 -0.00672 0.01642 -3.12913 -0.00873 -3.14152 3.13049 -0.00230 -3.13774 -0.00542 0.00747 3.13979 0.00026 -3.13178 3.13310 0.00105 1.28570 -2.92118 -0.85725 -0.79723 1.27908 -2.94018 -2.91826 -0.84195 1.22197 -2.63155 0.54497 1.55506 -1.55161 -0.47695 2.69957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.005475 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.736105e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 14 17 19 40 19 5 6 10 7 20 21 8 22 23 9 24 25 9 26 27 28 29 11 30 31 12 13 14 32 15 33 16 16 34 35 18 36 37 19 38 39 1.4079 1.4708 1.4008 0.9961 1.2493 1.4864 1.4844 1.4815 1.5418 1.1231 1.1047 1.5417 1.1068 1.1232 1.5462 1.1069 1.1074 1.5466 1.1075 1.1072 1.1065 1.1101 1.5276 1.1205 1.1095 1.4171 1.4136 1.4133 1.0946 1.4164 1.0965 1.4172 1.4076 1.0958 1.0942 1.5279 1.1076 1.1083 1.5193 1.1081 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 14 19 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 4 4 4 11 11 30 10 10 12 11 11 14 11 11 15 1 1 12 13 13 16 14 14 15 1 1 1 18 18 36 17 17 17 19 19 38 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 40 6 10 10 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 11 30 31 30 31 31 12 13 13 14 32 32 15 33 33 12 16 16 16 34 34 15 35 35 18 36 37 36 37 37 19 38 39 38 39 39 3 18 18 117.5454 109.1989 111.5545 112.3031 112.3275 111.0849 110.5328 108.3214 109.227 110.3284 107.2705 110.9601 108.3758 111.1521 110.0912 108.8966 107.2958 110.8168 109.3448 108.7739 110.7191 109.5906 107.5152 110.7918 108.6936 109.4282 109.4886 110.689 107.6734 110.0982 110.6292 109.296 110.5323 109.266 106.9508 113.4215 112.1163 107.1 108.8996 108.6968 106.2974 119.7109 120.5647 119.6796 119.8279 117.4563 122.7068 120.0126 119.8457 120.1416 124.1232 115.1959 120.6806 120.6573 119.9432 119.3975 119.1387 119.017 121.8422 106.0431 110.1017 109.889 110.5898 110.6704 109.5001 112.034 109.3813 110.8159 107.3923 109.6275 107.4234 122.23 111.121 126.618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 17 17 14 14 14 40 40 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 30 30 31 31 10 10 13 13 10 10 12 12 11 11 32 32 11 11 33 33 1 1 12 12 13 13 34 34 1 1 1 36 36 36 37 37 37 17 17 38 38 39 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 14 14 17 17 17 19 19 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 12 16 18 36 37 3 18 7 20 21 7 20 21 8 22 23 8 22 23 11 30 31 11 30 31 9 24 25 9 24 25 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:9,7,8,15,13,16,18,5,6,17,12,10,11,14,19,4,2,3,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,11.3,13.3,14.3,15.3,18.1/rA:40OOO1NCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s11;s11;s1s12;s13;s14s15;s1;s17;s2s3s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.843401 0.000000 3.122854 2.273070 0.000000 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7.366132 7.332314 2.485134 2.526348 4.974620 4.167212 0.000000 5.477212 7.549889 5.466211 2.772268 2.168525 3.356126 1.107413 2.825259 2.182994 4.104708 4.467147 4.109542 5.681620 5.116531 6.447976 6.217794 4.835298 5.952910 6.157141 3.094650 2.481271 4.172028 4.054047 1.785863 0.000000 6.579879 9.044238 7.326437 2.762729 3.347181 2.167505 2.820579 1.107504 2.182049 4.096322 5.025176 4.861883 6.395490 6.138007 7.409970 7.311582 5.789002 6.981467 7.675814 4.046663 4.160458 2.479999 3.091067 3.843832 2.659735 0.000000 8.118228 10.774921 8.980463 3.444428 3.930170 2.176773 3.503720 1.107158 2.197179 4.630908 5.904127 6.112481 7.143068 7.482493 8.345417 8.503316 7.468525 8.724990 9.393827 4.169398 4.972903 2.523781 2.480836 4.359030 3.846919 1.787981 0.000000 7.881221 9.878369 7.806465 3.941227 3.506767 3.506043 2.195615 2.194686 1.106496 5.393673 6.296145 6.252425 7.510641 7.437174 8.523264 8.501351 7.145800 8.222336 8.499320 3.849168 4.352359 4.350834 3.842619 2.562737 2.505745 2.505793 2.559183 0.000000 8.087045 10.607114 8.513087 3.376712 2.832070 2.829859 2.181166 2.181082 1.110076 4.609897 5.721894 6.077490 6.758647 7.350165 7.926411 8.194943 7.646076 8.912232 9.211355 2.665758 3.844378 3.842517 2.658415 2.498211 3.094672 3.094051 2.499317 1.781241 0.000000 5.889721 9.572394 8.004888 2.168008 2.712455 2.868458 4.184438 4.290083 4.648741 1.120536 2.167468 3.437273 2.650996 4.603333 4.057566 4.860527 6.234109 7.753378 8.324724 2.553305 2.927815 3.176776 2.737903 4.828305 4.701203 4.794957 4.988889 5.742593 4.635689 0.000000 5.401459 9.150200 7.826383 2.095813 3.392774 2.550357 4.591106 3.986878 4.860267 1.109541 2.156654 3.009617 3.080956 4.272379 4.323816 4.813448 5.548202 7.059110 7.920595 3.705323 3.688551 2.245112 2.925202 5.503198 4.789584 4.177315 4.626194 5.859413 5.140782 1.784509 0.000000 2.805295 6.178628 4.815346 2.553521 3.199634 3.761395 3.867744 4.354236 4.787124 2.703269 2.153274 1.094591 3.422084 2.206236 3.917695 3.467042 2.601098 4.118736 4.895847 4.184537 2.882543 3.875660 4.653555 4.675804 3.380022 3.946582 5.361679 5.478620 5.543045 3.740736 3.065963 0.000000 5.321346 9.108989 7.893596 4.093090 4.404363 5.143070 5.926204 6.510444 6.766522 2.760930 2.177967 3.441355 1.096507 3.916496 2.183671 3.445274 6.203581 7.600324 8.075093 4.360477 3.990234 5.296314 5.148066 6.392599 6.238171 6.816817 7.308097 7.816763 6.833602 2.412553 3.227621 4.321553 0.000000 4.551358 7.961477 7.227053 5.883326 6.049888 7.169173 7.409028 8.374551 8.538619 4.733668 3.443289 3.919625 2.180962 3.428358 1.095809 2.167160 5.860094 6.934898 7.233626 6.253518 5.270115 7.292525 7.397857 7.759802 7.445107 8.445996 9.298792 9.483570 8.783442 4.750107 5.171410 5.013426 2.514007 0.000000 2.566995 5.553845 5.232245 6.211285 6.384057 7.610746 7.401870 8.511977 8.670211 5.461906 3.935305 3.441435 3.455821 2.170303 2.191807 1.094224 4.034410 4.756977 4.999165 6.970984 5.476242 7.710241 8.166103 7.775845 7.068759 8.271826 9.532460 9.429499 9.196994 5.938656 5.883055 4.364527 4.363362 2.522954 0.000000 2.123637 4.045938 2.610596 4.526660 4.637399 5.675088 4.730886 5.777102 5.860099 4.944384 4.157276 2.810564 5.115499 2.738602 5.070317 4.058159 1.107602 2.179799 2.684206 5.706790 4.074727 5.911745 6.618716 5.239073 3.846664 5.127478 6.807415 6.211525 6.774012 5.890545 5.397268 2.331871 6.140839 6.074834 4.499340 0.000000 2.121509 4.556028 3.969574 4.852100 5.467286 5.825841 5.763800 6.110723 6.623212 4.999291 4.229778 2.874325 5.185459 2.779167 5.123868 4.094717 1.108326 2.181368 3.478856 6.519177 5.074443 5.717427 6.840724 6.500426 4.941036 5.355860 7.023576 7.047685 7.550592 6.062761 5.085339 2.406433 6.217851 6.126763 4.520744 1.809620 0.000000 3.357650 2.885636 2.970167 6.841902 7.137478 7.780402 7.038410 7.704703 7.959605 7.229606 6.422440 5.008737 7.290896 4.582478 6.995240 5.740916 2.164703 1.108068 2.131295 8.236359 6.662443 7.798525 8.826997 7.557878 6.021608 6.820788 8.601384 8.101532 8.980290 8.259797 7.436802 4.528580 8.364467 7.904355 5.809904 2.601149 2.440035 0.000000 2.561883 2.471349 3.302136 7.224268 7.573532 8.331824 7.809210 8.564533 8.866168 7.256975 6.163842 4.795769 6.730987 3.933731 6.136385 4.775924 2.178320 1.101855 2.155666 8.599888 6.934496 8.292134 9.308905 8.322675 6.916169 7.794196 9.514008 9.190456 9.799955 8.224721 7.446287 4.694303 7.823876 6.902111 4.585103 3.091897 2.597141 1.781311 0.000000 4.624670 0.996143 2.397407 9.000344 8.783323 10.235666 8.738001 10.236132 10.027873 9.243374 8.096766 6.822520 8.504307 5.874892 7.758500 6.430130 4.440871 3.276887 1.967775 9.726176 7.957768 10.520284 11.115849 8.833588 7.850615 9.560781 11.264201 10.169728 10.904338 10.043077 9.767969 6.785129 9.553237 8.352123 6.001265 4.612504 5.378491 3.723238 3.444716 0.000000 0.4617911 0.1890435 0.1473522 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 61887 LenC2= 10658 LenP2D= 33701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.13D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.070275977918 -863.103020972749 -0.032744994830 -863.350005459417 -0.246984486669 -862.355717878546 0.994287580871 -863.361656705034 -1.005938826488 -863.469899042593 -0.108242337559 -863.471968538304 -0.002069495710 -863.472190924529 -0.000222386226 -863.472260583239 -0.000069658709 -863.472267480212 -0.000006896973 -863.472145695673 0.000121784539 -863.472145971024 -0.000000275351 -863.472146050114 -0.000000079090 -863.472146218814 -0.000000168699 -863.472146259875 -0.000000041061 -863.472146260557 -0.000000000682 -863.472146260596 -0.000000000039 -863.472146260654 -0.000000000058 -863.472146261 18 8.604978978549e+02 -4.905896264563e+03 1.736424587327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 2818572288 MDV= 2453119033 LenX= 2453119033 LenY= 2453064768 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15162014e-01 5.35053187e-01 1.74067487e-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 37 38 39 40 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 1 1 1 1 1 1 1 1 0.037597974 -0.003282328 -0.001122392 0.026657605 0.003054303 0.014240564 -0.019575426 -0.003942642 -0.038493705 0.002226511 0.003448319 0.006731350 0.004517903 0.015226356 -0.003745445 0.002784971 0.011058774 0.008115056 -0.001540750 0.002170928 -0.001646906 -0.003245967 0.001237490 0.001982375 -0.000435977 0.003948180 -0.001213598 0.007819538 0.000324020 0.006183373 -0.018215556 -0.002114216 0.000210142 -0.000461317 0.002197091 0.008610278 -0.002437597 -0.011379809 -0.008032776 -0.017643462 -0.004514732 -0.002477292 0.004794242 -0.006045517 -0.001731089 0.016545937 -0.009358987 -0.005483556 -0.005279321 0.022963714 0.005382726 0.012284653 -0.012421817 0.006473193 -0.011735276 0.002586674 0.023324790 -0.009206012 -0.006951254 -0.009862423 0.005124981 -0.007819002 0.004162363 0.001247739 -0.005222693 0.005629903 -0.010491136 -0.006670675 -0.009163248 0.002583224 0.000608399 -0.007189358 0.004892493 0.001592563 0.004373957 0.004602789 0.001382018 0.004569724 -0.007312430 0.000287118 0.002987268 -0.001862299 0.007377912 -0.000872464 -0.005453164 -0.002805774 -0.005464208 -0.006552513 -0.009553646 -0.007847200 -0.005830207 0.001786992 0.007532754 -0.003665931 0.004961946 0.000560197 -0.006486795 -0.001737006 -0.001966470 0.002545691 -0.004623188 -0.003921186 0.006324640 0.001424031 -0.000167837 -0.005866727 -0.001465369 -0.004106488 -0.004314488 0.004145573 0.007120773 -0.002513435 0.006453300 0.003258169 0.004384304 0.002557237 0.004667486 0.003190590 -0.000884282 -0.011608803 0.038493705 0.009012919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.493301548815 -863.493321113495 -0.000019564680 -863.493320923390 0.000000190104 -863.493321207196 -0.000000283806 -863.493321234259 -0.000000027063 -863.493321242088 -0.000000007829 -863.493321242577 -0.000000000489 -863.493321242597 -0.000000000020 -863.493321242595 0.000000000002 -863.493321243 9 8.592198634230e+02 -4.820773351774e+03 1.694631476142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 2818572288 MDV= 2453119033 LenX= 2453119033 LenY= 2453064768 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= 27028 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 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 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1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13233 0.85935 0.94362 0.91152 1.13773 1.02266 1.26980 0.36117 0.20866 0.42918 1.13239 0.85935 0.95653 0.88737 1.04315 1.25085 1.14688 0.26880 0.49985 0.36704 1.13255 0.85915 0.97842 0.85037 1.23716 1.02618 1.11058 0.40706 0.36338 0.27018 1.15941 0.83086 0.83000 0.76472 1.07066 0.96328 0.97395 0.25286 0.14448 0.10435 1.17434 0.81421 0.73053 0.63542 0.94542 0.88890 0.79450 0.21782 0.08811 0.07516 1.17435 0.81421 0.73172 0.62639 0.82503 0.89088 0.90857 0.12202 0.08383 0.18028 1.17429 0.81423 0.72423 0.62153 0.88563 0.86044 0.91336 0.13874 0.08003 0.18453 1.17429 0.81422 0.72382 0.62386 0.92288 0.85850 0.87705 0.18522 0.08500 0.12544 1.17431 0.81428 0.72403 0.61407 0.88017 0.90988 0.86260 0.13018 0.20691 0.08320 1.17431 0.81410 0.72900 0.68147 0.89315 0.80687 0.94341 0.11952 0.09438 0.23329 1.17442 0.81390 0.75632 0.41283 0.89666 0.89910 0.77894 -0.17800 -0.15990 0.13230 1.17428 0.81396 0.74091 0.58202 0.89823 0.93064 0.82026 0.03916 0.23570 0.27343 1.17435 0.81408 0.74634 0.56567 0.92164 0.89780 0.80520 0.16073 0.15815 0.23670 1.17446 0.81396 0.77511 0.30295 0.84488 0.86603 0.81985 -0.00551 -0.09613 0.14801 1.17442 0.81414 0.75580 0.51392 0.91419 0.90865 0.77991 -0.04820 0.14802 0.23309 1.17434 0.81411 0.74826 0.56280 0.94300 0.88149 0.80494 0.15339 0.09427 0.22283 1.17439 0.81420 0.74512 0.62790 0.91635 0.73349 0.94041 0.10128 0.04778 0.16086 1.17421 0.81415 0.72700 0.65996 0.89783 0.92956 0.87383 0.11312 0.17782 0.13488 1.17472 0.81400 0.81279 0.23433 0.78842 0.72425 0.89827 0.05560 0.17233 0.11011 0.51046 0.31439 0.51614 0.24766 0.51727 0.27402 0.51059 0.32272 0.51367 0.29104 0.51226 0.28411 0.51236 0.28690 0.51393 0.29505 0.51560 0.27050 0.51302 0.29752 0.51127 0.29456 0.51229 0.26733 0.51065 0.20576 0.51619 0.24909 0.51636 0.25966 0.51205 0.23807 0.50952 0.25610 0.51418 0.27064 0.50346 0.25904 0.50415 0.22995 0.47281 0.15002 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 37 38 39 40 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 H H H H H H H H -0.276018 -0.412199 -0.235025 -0.094572 -0.364397 -0.357272 -0.397030 -0.390292 -0.399627 -0.489502 0.473426 -0.508590 -0.480659 0.356397 -0.193926 -0.399417 -0.261784 -0.502360 0.215199 0.175155 0.236197 0.208715 0.166683 0.195294 0.203628 0.200742 0.191022 0.213899 0.189459 0.194167 0.220381 0.283600 0.234719 0.223983 0.249878 0.234371 0.215182 0.237500 0.265908 0.377164 0.00000 -3.91963627e-01 3.46453377e-01 4.98675900e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9963 0.8806 1.2675 1.8370 -100.8434 -109.4219 -113.1960 5.1187 -0.1790 5.7948 6.9770 -1.6014 -5.3756 5.1187 -0.1790 5.7948 66.2089 -41.6543 16.1443 20.9096 19.2350 -26.9012 15.3543 -2.6287 -4.0795 5.2103 -6004.3371 -2508.0590 -596.2358 162.6088 -375.7357 -32.6856 77.0770 -69.9410 -6.9479 -1388.3158 -1109.1470 -545.2496 -57.9590 -36.0585 0.2983 0 -863.4933212 4.012E-9 1.58E-5 5.1872369,-1.1906346,-3.9966023,3.8056488,-0.1330628,4.3082596 C01 [X(C15H21N1O3)] -0.3919636 0.3464534 0.4986759 @ 0.000022769 -0.000021659 -0.000001214 -0.000012793 0.000005304 -0.000005823 0.000005894 0.000000284 0.000033613 -0.000041217 -0.000015405 -0.000007872 -0.000004424 -0.000024255 0.000028285 0.000040869 -0.000029848 -0.000021472 -0.000002881 0.000012044 0.000009804 -0.000007121 0.000011528 0.000001896 0.000005304 -0.000000757 0.000010889 -0.000037940 0.000043671 -0.000008297 0.000042896 -0.000034101 -0.000016257 0.000008167 0.000013181 -0.000008817 -0.000045183 0.000027327 0.000003847 0.000007926 -0.000010506 -0.000011435 0.000032983 -0.000011582 -0.000019722 -0.000013268 0.000019260 -0.000001551 -0.000027353 0.000014126 0.000010157 0.000016537 0.000032049 0.000032369 0.000006280 0.000003262 -0.000039947 0.000005880 0.000007053 0.000000166 -0.000001015 0.000013959 -0.000004038 -0.000003478 -0.000003744 0.000004572 -0.000000049 0.000002985 0.000004945 -0.000002076 0.000006000 0.000004650 0.000003748 0.000004697 0.000003067 0.000000541 -0.000007193 0.000010750 -0.000001439 -0.000003828 0.000006611 -0.000002389 0.000001712 0.000012518 -0.000004666 0.000002739 0.000003202 0.000008176 0.000003733 -0.000008257 0.000006035 -0.000013727 -0.000003776 -0.000012799 -0.000006010 0.000005865 0.000008718 -0.000007230 -0.000011318 -0.000000038 0.000005558 -0.000015107 0.000003892 -0.000004442 -0.000013942 -0.000002737 0.000000989 0.000001568 0.000004775 -0.000005620 -0.000003795 -0.000008670 -0.000018664 -0.000001549 -0.000000868 -0.000014809 -0.000000016 0.000001015 0.000001919 0.000015431 242.16539999999986 AuxInfo=1/0/N:9,7,8,15,13,16,18,5,6,17,12,10,11,14,19,4,2,3,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,11.3,13.3,14.3,15.3,18.1/rA:40OOO1NCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s11;s11;s1s12;s13;s14s15;s1;s17;s2s3s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000154971 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:9,7,8,15,13,16,18,5,6,17,12,10,11,14,19,4,2,3,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,11.3,13.3,14.3,15.3,18.1/rA:40OOO1NCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s11;s11;s1s12;s13;s14s15;s1;s17;s2s3s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13899.inp" -scrdir="/scratch/" chk=000154971-Freq.chk nprocshared=8 mem=21GB #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 000154971 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000116 0.000030 0.035606 0.011278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.199746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.4287051794 232 540 232 71 71 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 40 40 40 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 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:9,7,8,15,13,16,18,5,6,17,12,10,11,14,19,4,2,3,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,11.3,13.3,14.3,15.3,18.1/rA:40OOO1NCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s11;s11;s1s12;s13;s14s15;s1;s17;s2s3s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.961432 0.000000 3.401000 2.321491 0.000000 5.244641 8.512744 6.790076 0.000000 5.525272 8.450180 6.475070 1.486383 0.000000 6.551182 9.717703 7.999768 1.484370 2.456390 0.000000 6.126658 8.465110 6.346966 2.497068 1.541795 2.934076 0.000000 7.089814 9.764301 7.937292 2.493518 2.932437 1.541748 2.534999 0.000000 7.316865 9.697415 7.647582 2.945216 2.542125 2.541990 1.546230 1.546577 0.000000 5.038963 8.713926 7.213012 1.481452 2.464830 2.463508 3.827181 3.824607 4.358033 0.000000 3.767162 7.572411 6.247056 2.515393 3.098162 3.816477 4.434865 4.977014 5.342143 1.527563 0.000000 2.492410 6.245843 5.002465 2.924003 3.453040 4.270932 4.428376 5.108354 5.461532 2.547012 1.417074 0.000000 4.225214 8.033421 6.873125 3.764810 4.114936 4.997814 5.551598 6.253133 6.520022 2.554996 1.413640 2.447505 0.000000 1.407882 5.298560 4.403989 4.311975 4.643595 5.681655 5.541499 6.459484 6.713588 3.846022 2.449078 1.413333 2.820026 0.000000 3.683449 7.313679 6.445931 4.922923 5.159467 6.247596 6.477079 7.398026 7.601566 3.854898 2.451080 2.823823 1.416443 2.435706 0.000000 2.385249 5.943148 5.263720 5.153342 5.389188 6.543664 6.483008 7.496905 7.695627 4.368048 2.841342 2.459679 2.453792 1.417203 1.407642 0.000000 1.470807 3.700044 2.938295 5.081689 5.409312 6.222617 5.676578 6.475197 6.741407 5.250153 4.300777 2.884177 5.129489 2.461833 4.896266 3.732633 0.000000 2.395794 2.409150 2.476504 6.557749 6.795303 7.653635 6.889354 7.758264 7.957498 6.777516 5.790586 4.380846 6.509767 3.721265 6.076367 4.768777 1.527895 0.000000 3.022147 1.400755 1.249269 7.160965 7.087513 8.351287 7.076561 8.375174 8.299353 7.451645 6.401844 5.058368 7.002552 4.290748 6.462889 5.150844 2.526729 1.519274 0.000000 6.434876 9.434648 7.436175 2.154439 1.123067 2.749360 2.186056 3.359130 2.833040 2.776837 3.593086 4.269743 4.344434 5.428366 5.494557 5.965780 6.452907 7.851199 8.093212 0.000000 4.766771 7.669538 5.707405 2.112313 1.104651 3.400085 2.186489 3.929595 3.503661 2.641477 2.685950 2.904890 3.551934 3.880860 4.391885 4.538888 4.832380 6.184892 6.348658 1.793924 0.000000 6.631126 9.914401 8.390971 2.112837 3.402889 1.106760 3.933262 2.184998 3.503775 2.643230 3.968876 4.391314 5.142093 5.783851 6.371958 6.651714 6.290486 7.714173 8.587826 3.746436 4.212496 0.000000 7.379450 10.638309 8.856049 2.160557 2.756330 1.123151 3.360503 2.181756 2.828565 2.786623 4.264617 4.991350 5.234151 6.385319 6.580206 7.079537 7.183209 8.641592 9.271963 2.571595 3.751459 1.795974 0.000000 6.634238 8.683392 6.450476 3.446585 2.175515 3.929357 1.106860 3.503591 2.197033 4.631553 5.104602 5.118224 6.061664 6.085133 6.901757 6.921437 6.253032 7.366132 7.332314 2.485135 2.526348 4.974621 4.167213 0.000000 5.477212 7.549889 5.466211 2.772268 2.168524 3.356126 1.107413 2.825259 2.182994 4.104708 4.467147 4.109542 5.681619 5.116530 6.447976 6.217794 4.835298 5.952911 6.157141 3.094649 2.481271 4.172028 4.054047 1.785862 0.000000 6.579879 9.044238 7.326437 2.762730 3.347181 2.167505 2.820580 1.107504 2.182050 4.096322 5.025176 4.861882 6.395490 6.138007 7.409971 7.311581 5.789002 6.981467 7.675814 4.046663 4.160458 2.480000 3.091067 3.843832 2.659736 0.000000 8.118229 10.774921 8.980463 3.444428 3.930170 2.176773 3.503720 1.107158 2.197180 4.630908 5.904127 6.112481 7.143068 7.482492 8.345418 8.503316 7.468525 8.724991 9.393827 4.169398 4.972903 2.523782 2.480836 4.359031 3.846919 1.787982 0.000000 7.881221 9.878370 7.806465 3.941227 3.506767 3.506044 2.195615 2.194686 1.106495 5.393672 6.296145 6.252424 7.510640 7.437173 8.523265 8.501351 7.145800 8.222336 8.499320 3.849168 4.352359 4.350834 3.842619 2.562737 2.505745 2.505793 2.559182 0.000000 8.087045 10.607114 8.513088 3.376713 2.832071 2.829860 2.181167 2.181082 1.110077 4.609898 5.721895 6.077490 6.758648 7.350165 7.926412 8.194944 7.646076 8.912233 9.211356 2.665758 3.844378 3.842518 2.658416 2.498212 3.094672 3.094052 2.499317 1.781241 0.000000 5.889720 9.572393 8.004887 2.168008 2.712456 2.868458 4.184438 4.290082 4.648741 1.120536 2.167468 3.437273 2.650996 4.603332 4.057566 4.860527 6.234109 7.753378 8.324724 2.553304 2.927815 3.176775 2.737903 4.828305 4.701203 4.794957 4.988889 5.742592 4.635689 0.000000 5.401459 9.150200 7.826384 2.095814 3.392775 2.550356 4.591107 3.986878 4.860267 1.109542 2.156655 3.009617 3.080956 4.272380 4.323816 4.813449 5.548202 7.059110 7.920596 3.705323 3.688551 2.245112 2.925201 5.503198 4.789584 4.177316 4.626194 5.859413 5.140782 1.784508 0.000000 2.805296 6.178628 4.815346 2.553520 3.199633 3.761395 3.867744 4.354235 4.787123 2.703269 2.153273 1.094592 3.422084 2.206236 3.917696 3.467042 2.601098 4.118736 4.895848 4.184536 2.882543 3.875659 4.653554 4.675804 3.380021 3.946581 5.361679 5.478619 5.543045 3.740735 3.065963 0.000000 5.321346 9.108988 7.893596 4.093090 4.404363 5.143070 5.926204 6.510444 6.766522 2.760930 2.177967 3.441356 1.096508 3.916496 2.183672 3.445275 6.203581 7.600324 8.075094 4.360477 3.990234 5.296314 5.148065 6.392599 6.238171 6.816818 7.308097 7.816763 6.833602 2.412553 3.227622 4.321553 0.000000 4.551357 7.961476 7.227053 5.883326 6.049888 7.169173 7.409028 8.374551 8.538619 4.733668 3.443289 3.919626 2.180962 3.428358 1.095809 2.167160 5.860094 6.934897 7.233626 6.253518 5.270115 7.292525 7.397856 7.759802 7.445106 8.445996 9.298792 9.483570 8.783443 4.750107 5.171411 5.013427 2.514007 0.000000 2.566995 5.553845 5.232245 6.211286 6.384057 7.610746 7.401870 8.511977 8.670212 5.461907 3.935305 3.441435 3.455821 2.170304 2.191807 1.094224 4.034410 4.756976 4.999165 6.970984 5.476242 7.710242 8.166103 7.775845 7.068759 8.271826 9.532461 9.429499 9.196995 5.938656 5.883056 4.364528 4.363363 2.522954 0.000000 2.123638 4.045937 2.610595 4.526661 4.637399 5.675088 4.730886 5.777103 5.860099 4.944384 4.157276 2.810564 5.115499 2.738603 5.070318 4.058159 1.107602 2.179798 2.684206 5.706790 4.074728 5.911745 6.618717 5.239073 3.846664 5.127478 6.807416 6.211525 6.774013 5.890545 5.397269 2.331872 6.140839 6.074834 4.499340 0.000000 2.121508 4.556028 3.969574 4.852100 5.467286 5.825840 5.763801 6.110723 6.623212 4.999291 4.229778 2.874325 5.185458 2.779167 5.123868 4.094716 1.108326 2.181368 3.478856 6.519177 5.074444 5.717426 6.840724 6.500426 4.941036 5.355860 7.023576 7.047686 7.550593 6.062760 5.085339 2.406433 6.217851 6.126763 4.520744 1.809621 0.000000 3.357650 2.885636 2.970167 6.841901 7.137478 7.780401 7.038410 7.704704 7.959605 7.229606 6.422439 5.008737 7.290895 4.582477 6.995240 5.740916 2.164703 1.108068 2.131296 8.236358 6.662443 7.798524 8.826996 7.557878 6.021608 6.820788 8.601384 8.101532 8.980290 8.259796 7.436802 4.528580 8.364466 7.904355 5.809903 2.601148 2.440034 0.000000 2.561883 2.471349 3.302136 7.224268 7.573532 8.331824 7.809210 8.564533 8.866168 7.256975 6.163842 4.795769 6.730987 3.933731 6.136385 4.775924 2.178321 1.101855 2.155667 8.599889 6.934497 8.292133 9.308905 8.322675 6.916169 7.794196 9.514009 9.190456 9.799956 8.224721 7.446287 4.694304 7.823876 6.902110 4.585103 3.091897 2.597141 1.781311 0.000000 4.624671 0.996143 2.397407 9.000344 8.783323 10.235666 8.738001 10.236133 10.027873 9.243374 8.096765 6.822520 8.504307 5.874892 7.758500 6.430130 4.440872 3.276887 1.967774 9.726176 7.957769 10.520284 11.115849 8.833588 7.850615 9.560781 11.264202 10.169728 10.904338 10.043077 9.767970 6.785130 9.553238 8.352123 6.001265 4.612504 5.378492 3.723238 3.444716 0.000000 C15H21NO3 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 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:9,7,8,15,13,16,18,5,6,17,12,10,11,14,19,4,2,3,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,11.3,13.3,14.3,15.3,18.1/rA:40OOO1NCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s11;s11;s1s12;s13;s14s15;s1;s17;s2s3s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4617911 0.1890435 0.1473522 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= 61887 LenC2= 10658 LenP2D= 33701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.13D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.115385441931 -863.123793517060 -0.008408075129 -863.356864192068 -0.233070675007 -862.412012008515 0.944852183553 -863.394847586618 -0.982835578103 -863.491789506979 -0.096941920361 -863.493017677141 -0.001228170162 -863.493238239519 -0.000220562378 -863.493261161875 -0.000022922356 -863.493264770911 -0.000003609036 -863.493327366626 -0.000062595715 -863.493327662616 -0.000000295990 -863.493327617359 0.000000045257 -863.493327832483 -0.000000215124 -863.493327863164 -0.000000030680 -863.493327863910 -0.000000000746 -863.493327863999 -0.000000000089 -863.493327864039 -0.000000000041 -863.493327864 18 8.592198729522e+02 -4.820773400725e+03 1.694631494729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778196. IVT= 183738 IEndB= 183738 NGot= 2818572288 MDV= 2453118645 LenX= 2453118645 LenY= 2453064380 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606186. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.06D+02 7.36D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.20D+02 2.32D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 3.00D-01 5.40D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.10D-04 9.36D-04. 64 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.10D-08 1.20D-05. 6 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 9.45D-13 1.24D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 5.69D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 553 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.037 0.798 183.329 2.751 13.195 134.219 357.369 -4.652 301.233 -8.494 35.569 233.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2354.700S Fri Sep 1 00:10:16 2017 -18.81460 -18.78683 -18.77062 -13.98515 -10.04304 -9.96011 -9.95692 -9.92690 -9.92022 -9.91395 -9.90860 -9.90819 -9.90120 -9.89516 -9.89273 -9.89262 -9.88797 -9.88772 -9.88544 -1.02058 -0.96324 -0.94040 -0.83906 -0.77074 -0.73234 -0.71684 -0.68144 -0.67332 -0.66347 -0.62510 -0.60840 -0.55918 -0.55637 -0.54769 -0.52306 -0.51779 -0.48528 -0.47495 -0.46480 -0.44101 -0.43416 -0.41915 -0.41724 -0.40962 -0.40163 -0.39393 -0.39221 -0.38154 -0.38032 -0.37096 -0.35781 -0.35160 -0.34778 -0.34388 -0.34324 -0.33815 -0.32775 -0.31858 -0.31159 -0.30221 -0.29742 -0.28007 -0.27936 -0.27637 -0.27033 -0.26592 -0.26438 -0.23802 -0.21479 -0.18751 -0.16325 -0.05396 -0.03184 -0.01956 0.03554 0.05615 0.08472 0.08691 0.09379 0.09695 0.10271 0.10715 0.11081 0.12064 0.12608 0.12903 0.13058 0.13201 0.14679 0.14817 0.15671 0.16203 0.16415 0.16458 0.16821 0.17453 0.18064 0.18465 0.18731 0.19300 0.19968 0.20051 0.20569 0.20695 0.21022 0.21610 0.22017 0.23529 0.23968 0.24057 0.24848 0.25717 0.26953 0.28200 0.28796 0.29254 0.29524 0.29979 0.30356 0.30931 0.31421 0.33511 0.33869 0.34303 0.34701 0.34881 0.35166 0.36681 0.37196 0.37625 0.38308 0.38320 0.39302 0.39477 0.40164 0.41251 0.41545 0.41680 0.42977 0.43475 0.43948 0.44742 0.45485 0.47383 0.48338 0.48395 0.49107 0.50451 0.50617 0.52710 0.53503 0.54794 0.55870 0.57447 0.59605 0.60439 0.62912 0.63811 0.64770 0.66812 0.67126 0.69267 0.72297 0.73588 0.75025 0.75334 0.77958 0.80115 0.82147 0.83064 0.84836 0.85699 0.87469 0.89666 0.90745 0.92131 0.92408 0.94018 0.94558 0.95764 0.97335 0.98096 0.98977 1.00559 1.02529 1.03402 1.05597 1.07807 1.09148 1.09709 1.10207 1.10999 1.11964 1.12659 1.14153 1.15767 1.16660 1.17745 1.18718 1.20566 1.22201 1.24415 1.28935 1.33940 1.35353 1.37953 1.40930 1.47048 1.49530 1.56206 1.58320 1.68848 1.81472 22.33222 22.37164 22.49798 22.52177 22.56007 22.56650 22.59210 22.60459 22.63141 22.65276 22.67045 22.67534 22.68763 22.72184 22.79762 31.55544 41.44274 41.52431 41.57309 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 37 38 39 40 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 H H H H H H H H -0.276018 -0.412200 -0.235038 -0.094531 -0.364481 -0.357370 -0.396970 -0.390223 -0.399660 -0.489456 0.473471 -0.508718 -0.480728 0.356485 -0.193915 -0.399414 -0.261879 -0.502350 0.215237 0.175187 0.236212 0.208741 0.166665 0.195289 0.203624 0.200731 0.191019 0.213895 0.189464 0.194163 0.220368 0.283646 0.234757 0.223983 0.249862 0.234387 0.215214 0.237498 0.265896 0.377158 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 O O O N C C C C C C C C C C C C C C C -0.276018 -0.035043 -0.235038 -0.094531 0.046918 0.018036 0.001943 0.001527 0.003698 -0.074925 0.473471 -0.225072 -0.245971 0.356485 0.030068 -0.149553 0.187722 0.001044 0.215237 0.00000 -3.63043221e-01 -3.62722000e-01 -5.08660485e-01 2.11037437e+02 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723.0352 760.4026 791.5290 797.6609 801.4252 850.3768 852.1353 860.6338 883.6892 899.9149 907.1736 955.1730 965.1024 971.7917 983.8347 989.6805 996.4400 1002.0853 1023.3302 1046.5265 1046.9963 1076.5139 1082.4860 1105.6073 1111.7816 1120.3284 1145.0484 1151.3365 1160.3164 1172.1290 1190.7949 1195.9830 1237.3427 1245.0903 1252.4703 1262.5835 1266.0077 1270.9405 1292.1154 1295.4373 1327.3944 1335.0021 1338.3298 1348.6703 1364.1151 1369.4128 1378.8733 1385.7823 1396.6904 1428.3364 1437.3281 1449.3787 1454.9624 1459.4586 1466.1528 1466.7076 1470.4561 1479.3703 1482.3816 1603.3933 1607.5407 1672.3305 2819.1642 2828.7590 2850.4193 2966.4628 2973.8805 2981.1911 2983.0502 2986.0776 3010.1520 3018.1306 3032.8905 3039.2744 3041.4403 3044.8222 3053.9327 3096.1046 3121.7577 3143.5721 3153.3347 3168.6701 3511.0863 3.8684 5.5786 6.6389 5.6499 3.7462 3.8177 3.8590 5.1794 2.9214 3.5066 2.5471 2.6526 2.9694 2.7783 3.3763 2.6318 2.6890 1.7413 3.7826 3.0480 2.8515 3.4096 2.8727 2.4584 2.8411 2.6862 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