Gaussian 09 GINC-KIMIK2030 CBGUSER 000210506 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:18,17,16,10,15,14,7,9,8,11,6,5,13,12,4,2,3,1/CRV:2.3,3.3,5.3,6.3,13.3,14.3/rA:39OOONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s4s7;s4;s9;s2s10;s1;s3s12;s12;s13;s14;s15s16;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s2;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26657.inp" -scrdir="/scratch/" chk=000210506.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210506 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 16 16 16 14 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 18 5 12 11 33 13 18 6 8 9 6 7 19 20 21 8 22 23 24 25 10 26 27 11 28 29 30 31 13 14 15 16 32 17 34 17 35 36 37 38 39 1.4613 1.3739 1.4449 0.9735 1.3777 1.4484 1.4985 1.5034 1.501 1.5468 1.5367 1.1041 1.1096 1.1109 1.5438 1.1002 1.1063 1.1045 1.1114 1.5351 1.1136 1.1113 1.5276 1.11 1.1092 1.1034 1.1045 1.435 1.3883 1.3881 1.4094 1.0856 1.4095 1.0855 1.387 1.0882 1.0882 1.0933 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 13 6 6 8 1 1 1 6 6 7 4 4 4 5 5 20 5 5 5 8 8 22 4 4 4 7 7 24 4 4 4 10 10 26 9 9 9 11 11 28 2 2 2 10 10 30 1 1 13 3 3 12 12 12 16 13 13 17 14 14 17 15 15 16 3 3 3 37 37 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 33 18 8 9 9 6 7 19 7 19 19 5 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 14 14 12 15 15 16 32 32 17 34 34 17 35 35 16 36 36 37 38 39 38 39 39 118.7471 110.0954 116.9674 105.0108 111.7396 111.7559 102.2423 110.7502 108.8342 106.4443 113.6825 114.2368 108.1216 107.4872 112.4523 110.6714 110.8153 107.2565 105.2381 112.2637 110.0825 111.6207 111.1466 106.5691 108.3584 112.0948 106.5083 112.1272 110.772 106.8446 108.5906 112.5389 108.5304 110.5829 109.5791 106.964 111.0306 110.4527 111.1738 110.0305 109.3488 104.6161 104.2508 108.9817 108.4585 112.4891 112.4212 109.9735 113.2318 126.7794 119.9888 113.1063 126.8104 120.0828 119.3182 121.2551 119.4267 119.2776 121.3318 119.3906 120.6683 118.9328 120.3989 120.664 118.9308 120.4052 110.4297 110.5278 101.4906 111.9945 111.0507 110.8847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 33 33 33 18 18 13 13 13 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 5 5 5 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 1 1 14 14 1 1 13 13 3 3 12 12 12 12 32 32 13 13 34 34 14 14 35 35 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 12 12 11 11 11 13 13 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 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 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 19 13 14 10 30 31 12 15 37 38 39 5 20 21 5 20 21 7 24 25 7 24 25 10 26 27 10 26 27 4 20 21 4 20 21 4 20 21 8 22 23 8 22 23 8 22 23 4 24 25 4 24 25 4 24 25 11 28 29 11 28 29 11 28 29 2 30 31 2 30 31 2 30 31 3 15 3 15 16 32 16 32 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 169.0977 -77.8252 48.5485 -177.782 2.2222 -175.0765 -54.7644 64.9472 177.149 -3.1318 63.7597 -60.7277 -178.4095 24.3432 -95.1641 147.0139 -96.9928 143.4999 25.6779 -26.5159 -150.7817 92.6988 94.8094 -29.4564 -145.9759 -79.8744 42.8896 161.0719 162.7805 -74.4555 43.7268 103.0522 -139.4698 -20.6119 -13.1821 104.2959 -136.8462 -139.8256 -22.3475 96.5104 -113.4499 124.9376 6.398 -3.0695 -124.682 116.7785 123.2408 1.6283 -116.9112 18.3293 142.5758 -98.1629 140.3592 -95.3943 23.867 -100.811 23.4355 142.6967 -175.6192 -53.2724 62.4032 60.4424 -177.2108 -61.5352 -57.2264 65.1203 -179.204 -176.1539 65.918 -58.8843 61.2547 -56.6734 178.5243 -53.119 -171.047 64.1507 -0.4618 179.798 179.5344 -0.2058 -179.7602 0.1889 0.2443 -179.8067 -179.6474 0.3711 0.0541 -179.9274 -0.1369 179.8566 179.9131 -0.0933 0.0547 -179.9455 -179.9635 0.0363 -0.0146 179.9856 179.992 -0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10088 LenP2D= 32093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.02D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00221 0.00344 0.00429 0.00567 0.00950 0.01052 0.01181 0.01837 0.01967 0.01982 0.01988 0.02066 0.02082 0.02100 0.02112 0.02134 0.02164 0.02185 0.02248 0.03233 0.03636 0.03711 0.04436 0.04542 0.04657 0.04839 0.05121 0.05405 0.05460 0.05737 0.05780 0.06038 0.06048 0.06420 0.06966 0.07587 0.08200 0.08512 0.08629 0.09076 0.09297 0.09926 0.10309 0.10599 0.11000 0.11991 0.12605 0.13213 0.13526 0.15089 0.15773 0.15995 0.16000 0.16002 0.16007 0.16023 0.16100 0.16713 0.19545 0.20414 0.21801 0.21999 0.22282 0.22863 0.23350 0.24459 0.24719 0.25006 0.25436 0.26052 0.26507 0.27144 0.28992 0.29586 0.29787 0.30665 0.31346 0.32105 0.32328 0.32472 0.32483 0.32636 0.32675 0.32981 0.33031 0.33179 0.33209 0.33290 0.33327 0.33661 0.33850 0.33961 0.34386 0.34424 0.35026 0.35041 0.35334 0.35353 0.36506 0.38430 0.38637 0.41274 0.41760 0.43461 0.46427 0.46658 0.46771 0.49262 0.50035 0.52775 RFO step: Lambda=-5.19812260D-08. 1 2 3 0.00159297 0.00000143 0.00000000 0.00000078 0.00000006 0.00000006 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 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 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 2.80916 2.64419 2.78740 1.87167 2.65185 2.76562 2.81123 2.81960 2.82763 2.93518 2.94479 2.09332 2.09403 2.07962 2.97445 2.08794 2.08532 2.08417 2.09314 2.91324 2.10554 2.09288 2.89277 2.08802 2.09033 2.10328 2.10229 2.70810 2.66951 2.66821 2.67727 2.06706 2.67808 2.06770 2.65954 2.06937 2.06932 2.09409 2.09337 2.07871 2.07166 1.90710 2.04204 1.79758 1.99835 1.99487 1.84181 1.95285 1.89587 1.81870 1.96512 1.98433 1.86416 1.90078 1.95971 1.89551 1.94853 1.89376 1.81864 1.94989 1.91503 1.94608 1.95424 1.88064 1.87403 1.93048 1.89582 1.96964 1.90934 1.88348 1.94583 1.96068 1.86250 1.91329 1.89769 1.88110 1.94894 1.91086 1.92988 1.91356 1.88630 1.87260 1.86751 1.93022 1.93388 1.92282 1.91843 1.89123 2.01490 2.18511 2.08311 2.01611 2.17798 2.08909 2.10327 2.09490 2.08500 2.10144 2.09776 2.08399 2.09572 2.08535 2.10212 2.09366 2.08694 2.10258 1.94541 1.94476 1.83263 1.91035 1.91548 1.91380 3.01209 -1.30390 0.90097 3.10679 -0.04696 3.13505 -1.05368 1.04384 3.12604 -0.01752 1.07996 -1.05980 -3.13034 0.67383 -1.37018 2.81525 -1.50251 2.73666 0.63890 -0.59634 -2.75237 1.46674 1.58228 -0.57374 -2.63782 -1.32684 0.82869 2.88658 2.88851 -1.23915 0.81874 1.57167 -2.66403 -0.57672 -0.48783 1.55966 -2.63622 -2.64615 -0.59866 1.48864 -1.86951 2.31026 0.22567 0.11205 -1.99137 2.20723 2.25787 0.15445 -1.93014 0.29483 2.42666 -1.75948 2.40080 -1.75055 0.34649 -1.77372 0.35812 2.45516 -3.13834 -1.01581 1.04380 0.96264 3.08517 -1.13841 -1.08975 1.03278 3.09239 3.14042 1.04124 -1.04165 1.01946 -1.07972 3.12057 -1.01638 -3.11557 1.08473 -0.02680 3.11665 3.12619 -0.01354 -3.11566 0.03246 0.01333 -3.12174 -3.13455 0.00598 0.00500 -3.13765 -0.00451 3.13934 3.13060 -0.00873 0.00391 3.14117 -3.13663 0.00062 -0.00422 -3.14143 3.13510 -0.00212 0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 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-0.00001 0.00004 0.00001 0.00001 -0.00002 0.00008 0.00006 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00004 0.00003 0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00015 0.00007 0.00005 0.00000 0.00004 0.00001 -0.00015 -0.00016 -0.00021 -0.00001 -0.00004 -0.00002 0.00006 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00010 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00011 -0.00012 0.00012 0.00004 0.00053 -0.00020 -0.00006 0.00002 -0.00008 0.00020 0.00010 -0.00028 0.00014 0.00003 0.00003 0.00000 0.00008 -0.00001 -0.00013 0.00012 0.00001 0.00005 -0.00004 -0.00001 0.00013 0.00008 -0.00005 -0.00009 -0.00006 -0.00015 0.00000 0.00019 0.00002 0.00004 -0.00009 0.00013 -0.00016 -0.00007 0.00010 -0.00002 0.00002 0.00007 -0.00001 -0.00005 -0.00002 0.00003 -0.00003 0.00003 0.00000 -0.00004 0.00005 -0.00010 0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00004 0.00078 0.00055 0.00065 -0.00089 -0.00097 0.00015 0.00016 0.00009 -0.00011 -0.00016 0.00011 0.00014 0.00010 0.00051 0.00056 0.00035 -0.00025 -0.00021 -0.00042 0.00029 0.00028 0.00023 0.00074 0.00072 0.00067 -0.00058 -0.00068 -0.00067 -0.00118 -0.00127 -0.00126 -0.00128 -0.00126 -0.00114 -0.00110 -0.00107 -0.00095 -0.00128 -0.00126 -0.00114 0.00157 0.00163 0.00168 0.00126 0.00133 0.00138 0.00151 0.00158 0.00163 -0.00103 -0.00091 -0.00108 -0.00119 -0.00106 -0.00123 -0.00119 -0.00107 -0.00124 0.00118 0.00128 0.00117 0.00128 0.00138 0.00127 0.00135 0.00145 0.00134 0.00103 0.00101 0.00104 0.00108 0.00106 0.00108 0.00101 0.00099 0.00102 -0.00014 -0.00010 -0.00006 -0.00002 0.00010 0.00010 0.00002 0.00001 0.00005 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00004 0.00004 0.00006 -0.00002 -0.00004 0.00001 -0.00001 2.80931 2.64426 2.78746 1.87167 2.65190 2.76562 2.81108 2.81944 2.82742 2.93517 2.94475 2.09329 2.09408 2.07962 2.97446 2.08796 2.08532 2.08417 2.09318 2.91334 2.10552 2.09290 2.89276 2.08800 2.09036 2.10327 2.10229 2.70807 2.66953 2.66820 2.67723 2.06705 2.67804 2.06771 2.65957 2.06936 2.06931 2.09407 2.09335 2.07871 2.07162 1.90721 2.04192 1.79771 1.99839 1.99540 1.84161 1.95279 1.89589 1.81863 1.96531 1.98444 1.86388 1.90092 1.95974 1.89554 1.94853 1.89384 1.81863 1.94977 1.91515 1.94609 1.95429 1.88061 1.87402 1.93060 1.89590 1.96959 1.90925 1.88342 1.94568 1.96068 1.86269 1.91331 1.89773 1.88101 1.94908 1.91070 1.92981 1.91365 1.88628 1.87262 1.86758 1.93021 1.93384 1.92280 1.91846 1.89121 2.01494 2.18512 2.08307 2.01616 2.17789 2.08914 2.10327 2.09491 2.08499 2.10142 2.09774 2.08403 2.09574 2.08532 2.10213 2.09366 2.08693 2.10260 1.94539 1.94476 1.83260 1.91034 1.91550 1.91384 3.01287 -1.30335 0.90162 3.10590 -0.04793 3.13521 -1.05352 1.04393 3.12593 -0.01768 1.08006 -1.05966 -3.13024 0.67435 -1.36962 2.81560 -1.50277 2.73645 0.63849 -0.59605 -2.75209 1.46697 1.58302 -0.57302 -2.63715 -1.32743 0.82801 2.88592 2.88733 -1.24042 0.81749 1.57039 -2.66528 -0.57786 -0.48893 1.55859 -2.63717 -2.64744 -0.59992 1.48750 -1.86794 2.31189 0.22735 0.11331 -1.99004 2.20861 2.25938 0.15603 -1.92851 0.29379 2.42575 -1.76056 2.39961 -1.75162 0.34526 -1.77491 0.35705 2.45392 -3.13716 -1.01453 1.04496 0.96392 3.08654 -1.13714 -1.08840 1.03423 3.09373 3.14145 1.04225 -1.04062 1.02054 -1.07867 3.12165 -1.01537 -3.11457 1.08574 -0.02694 3.11655 3.12613 -0.01356 -3.11556 0.03256 0.01335 -3.12172 -3.13450 0.00601 0.00500 -3.13768 -0.00450 3.13932 3.13061 -0.00876 0.00393 3.14120 -3.13659 0.00068 -0.00423 -3.14147 3.13511 -0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.006201 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.523767e-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 R40 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 18 5 12 11 33 13 18 6 8 9 6 7 19 20 21 8 22 23 24 25 10 26 27 11 28 29 30 31 13 14 15 16 32 17 34 17 35 36 37 38 39 1.4865 1.3992 1.475 0.9904 1.4033 1.4635 1.4876 1.4921 1.4963 1.5532 1.5583 1.1077 1.1081 1.1005 1.574 1.1049 1.1035 1.1029 1.1076 1.5416 1.1142 1.1075 1.5308 1.1049 1.1062 1.113 1.1125 1.4331 1.4126 1.412 1.4167 1.0938 1.4172 1.0942 1.4074 1.0951 1.095 1.1081 1.1078 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 11 13 6 6 8 1 1 1 6 6 7 4 4 4 5 5 20 5 5 5 8 8 22 4 4 4 7 7 24 4 4 4 10 10 26 9 9 9 11 11 28 2 2 2 10 10 30 1 1 13 3 3 12 12 12 16 13 13 17 14 14 17 15 15 16 3 3 3 37 37 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 33 18 8 9 9 6 7 19 7 19 19 5 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 14 14 12 15 15 16 32 32 17 34 34 17 35 35 16 36 36 37 38 39 38 39 39 118.6971 109.2686 117.0005 102.994 114.4972 114.2977 105.5281 111.89 108.6255 104.2039 112.5929 113.694 106.8085 108.9067 112.2831 108.6048 111.6424 108.5046 104.2006 111.7205 109.7229 111.5024 111.9696 107.7529 107.3738 110.6081 108.6222 112.8519 109.3972 107.9156 111.488 112.3389 106.7132 109.6235 108.7298 107.7788 111.6663 109.484 110.574 109.6389 108.0772 107.2919 107.0003 110.5935 110.8034 110.1695 109.9178 108.3597 115.4455 125.1978 119.3532 115.5147 124.7893 119.6959 120.5085 120.0289 119.4616 120.4035 120.1926 119.4038 120.076 119.4816 120.4423 119.9581 119.5728 120.4687 111.464 111.4267 105.0019 109.4549 109.749 109.6528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 33 33 33 18 18 13 13 13 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 5 5 5 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 1 1 14 14 1 1 13 13 3 3 12 12 12 12 32 32 13 13 34 34 14 14 35 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 12 12 11 11 11 13 13 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 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 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 19 13 14 10 30 31 12 15 37 38 39 5 20 21 5 20 21 7 24 25 7 24 25 10 26 27 10 26 27 4 20 21 4 20 21 4 20 21 8 22 23 8 22 23 8 22 23 4 24 25 4 24 25 4 24 25 11 28 29 11 28 29 11 28 29 2 30 31 2 30 31 2 30 31 3 15 3 15 16 32 16 32 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 172.5801 -74.708 51.6216 178.006 -2.6908 179.6254 -60.3716 59.8077 179.1089 -1.0038 61.877 -60.7219 -179.3553 38.6078 -78.5053 161.302 -86.0876 156.7993 36.6065 -34.168 -157.699 84.0383 90.6578 -32.8731 -151.1359 -76.0225 47.4802 165.3889 165.4992 -70.9982 46.9106 90.0501 -152.6375 -33.0436 -27.9505 89.3619 -151.0442 -151.6133 -34.3008 85.2931 -107.1149 132.3681 12.9298 6.4201 -114.0969 126.4648 129.3665 8.8495 -110.5888 16.8923 139.0375 -100.8109 137.5556 -100.2992 19.8524 -101.6266 20.5186 140.6702 -179.8137 -58.2018 59.8051 55.155 176.7669 -65.2262 -62.4381 59.1738 177.1807 179.9331 59.6587 -59.6823 58.4107 -61.8636 178.7953 -58.2344 -178.5088 62.1502 -1.5357 178.5709 179.1177 -0.7758 -178.514 1.8596 0.764 -178.8624 -179.5967 0.3427 0.2862 -179.7744 -0.2582 179.8711 179.3703 -0.5004 0.2241 179.9756 -179.7158 0.0358 -0.2415 -179.9909 179.6279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:18,17,16,10,15,14,7,9,8,11,6,5,13,12,4,2,3,1/CRV:2.3,3.3,5.3,6.3,13.3,14.3/rA:39OOONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s4s7;s4;s9;s2s10;s1;s3s12;s12;s13;s14;s15s16;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s2;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.300918 0.000000 2.517614 6.452929 0.000000 3.222088 4.811100 5.183143 0.000000 1.461340 6.533953 3.974069 2.465800 0.000000 2.342411 5.310402 4.473482 1.498505 1.546844 0.000000 2.467440 6.955349 4.779647 2.470938 1.536716 2.469824 0.000000 3.429152 6.121535 5.607583 1.503354 2.447867 2.381709 1.543843 0.000000 3.463896 3.734190 4.744457 1.501037 3.321684 2.482916 3.303796 2.487169 0.000000 4.413500 2.346952 5.325035 2.465557 4.360413 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2.175723 1.104934 2.168210 6.312997 6.787903 7.396282 8.182706 8.697434 9.042716 6.945127 5.763147 4.098547 3.368654 6.073850 5.538527 4.193042 4.525205 3.096399 2.489822 0.000000 3.844532 2.616891 4.666369 2.775492 4.039890 2.895824 4.814715 4.228672 2.190592 1.106157 2.148895 5.144125 5.501192 6.339371 6.901796 7.589591 7.831068 5.600148 4.839363 3.604188 2.204268 5.791293 5.171347 4.642737 4.866036 2.563962 3.093214 1.780745 0.000000 5.472162 2.137615 5.504284 4.178027 5.893452 5.134243 5.981191 5.133232 2.792984 2.181059 1.113006 6.492668 6.515430 7.719978 7.760004 8.796300 8.815487 6.029052 6.943535 5.983320 4.886889 7.040405 5.894575 4.837933 5.937411 3.089266 2.585498 2.524768 3.080810 0.000000 4.424531 2.139844 3.956936 4.175657 5.205397 4.647795 5.666306 5.249168 2.789068 2.177439 1.112482 5.328623 5.130318 6.679050 6.365832 7.668582 7.536087 4.394724 6.162218 5.626711 4.139862 6.767919 5.523311 5.215917 6.178894 2.533154 3.165687 3.091438 2.499646 1.804555 0.000000 2.773734 8.713388 4.574148 4.909112 2.610026 4.147123 2.827503 4.385165 5.486971 6.658859 7.544885 2.176834 3.451289 1.093840 3.918814 2.174413 3.433042 5.868893 2.211230 4.526231 4.661987 2.694916 2.759331 5.009300 4.858453 4.895359 6.063671 7.374394 6.460241 7.983703 7.112176 0.000000 6.630621 0.990444 6.149998 5.783945 7.235661 6.321451 7.743753 7.031846 4.550306 3.288534 2.030001 7.631985 7.413791 8.992205 8.623231 10.011680 9.849859 6.328873 8.141820 7.093121 5.681925 8.817379 7.750989 6.976496 7.780041 4.718991 4.756775 3.557784 3.528204 2.409842 2.409241 9.371536 0.000000 4.571540 8.555960 2.770630 7.484099 5.906933 6.972552 6.463763 7.595826 6.980659 7.646421 7.581568 3.455313 2.178252 3.919200 1.094180 3.432279 2.174451 2.555250 6.089782 7.870415 6.767927 7.032920 5.786249 7.816800 8.548730 5.885133 7.529752 8.726323 7.412922 8.055719 6.585066 5.012906 8.736088 0.000000 4.665039 10.524376 5.329594 7.244978 4.996348 6.530459 5.128960 6.692356 7.564785 8.713883 9.340705 3.443019 3.929581 2.175637 3.441739 1.095065 2.177516 6.199144 4.605475 6.980345 6.885093 4.956653 4.697808 7.123534 7.231158 6.764185 8.069839 9.553369 8.508421 9.751100 8.695207 2.493687 11.043524 4.340410 0.000000 5.329618 10.460585 4.665081 8.278628 6.251068 7.644504 6.579373 8.007852 8.160932 9.113162 9.357010 3.934225 3.442417 3.442537 2.176988 2.177775 1.095038 4.941816 6.114384 8.340073 7.713964 6.765644 5.922473 8.297746 8.783871 7.150742 8.669332 10.110580 8.890995 9.782352 8.485549 4.340855 10.780049 2.494810 2.517466 0.000000 4.644375 6.843826 2.134638 6.934705 6.101101 6.759781 6.600847 7.308505 6.008525 6.414938 5.943657 4.111571 2.773404 5.132037 2.864535 5.176613 4.216154 1.108143 6.642113 7.809353 6.410915 7.445958 5.901303 7.342154 8.376898 4.926172 6.438851 7.509962 6.334574 6.328045 4.861164 6.137289 6.838407 2.347895 6.205131 4.729572 0.000000 4.616133 7.013666 2.133886 7.201076 6.086254 6.680316 6.965488 7.762386 6.460839 6.651922 6.351570 4.096527 2.764422 5.121746 2.860965 5.169416 4.211242 1.107764 6.408880 7.628571 6.134045 7.761537 6.487475 8.037352 8.750708 5.436491 7.141554 7.747885 6.267428 7.000917 5.295834 6.129691 7.088963 2.352648 6.199597 4.727801 1.809098 0.000000 4.497894 5.431909 2.045796 6.420124 5.931351 6.200612 6.694974 7.147584 5.396547 5.386598 4.802234 4.444587 3.322496 5.727139 3.950278 6.108384 5.362451 1.100006 6.524333 7.235276 5.603959 7.654116 6.232434 7.285537 8.185377 4.446843 5.978032 6.468936 5.153054 5.395501 3.705763 6.619866 5.404753 3.648916 7.195800 6.039192 1.806037 1.804660 0.000000 0.5360821 0.2532522 0.1820008 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= 215 215 215 215 215 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10153 LenP2D= 32337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.45D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.050990724548 -825.132759267288 -0.081768542740 -825.338015466178 -0.205256198889 -825.347954028278 -0.009938562101 -825.364228228855 -0.016274200577 -825.366249779931 -0.002021551075 -825.366304463702 -0.000054683771 -825.366310866310 -0.000006402608 -825.366334862363 -0.000023996053 -825.366335087544 -0.000000225181 -825.366335151829 -0.000000064286 -825.366335244523 -0.000000092694 -825.366335253024 -0.000000008501 -825.366335253786 -0.000000000761 -825.366335253811 -0.000000000025 -825.366335253822 -0.000000000011 -825.366335254 16 8.219807520291e+02 -4.622552968474e+03 1.627120828078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.76632493e-01 -2.42940883e-01 9.42992628e-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 8 8 8 7 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 -0.003445192 -0.005942280 -0.001150626 -0.010238562 -0.005784298 -0.018068615 -0.006632804 -0.002726243 -0.000762029 0.008095284 -0.005511007 0.017410830 -0.004732417 -0.007781146 -0.001700705 -0.011494206 0.010303718 -0.012710859 0.005159087 0.007269101 0.005879939 -0.011489696 0.008888837 -0.008738296 -0.004079820 0.002782086 -0.005688522 0.000342133 0.000655316 0.005559361 -0.000172398 -0.000675385 -0.007411923 0.002214386 -0.014095996 0.005572073 -0.008540336 0.013697278 -0.004422545 0.004590739 0.007739122 -0.001717746 0.007621406 -0.003613543 0.002164490 0.002869239 0.011582948 -0.002735900 0.009780859 -0.006797479 0.003565356 -0.014062173 0.001281318 -0.002675391 -0.000269113 0.001546184 -0.002257786 0.002894783 0.000223830 -0.000032281 0.000645756 0.006302978 0.002863508 0.000861069 0.003064088 -0.000895625 -0.000052837 -0.001547726 -0.002299420 -0.002164241 -0.002482652 -0.001551742 0.003480643 0.000599029 0.001644442 0.001110736 -0.001137400 -0.000398764 -0.000218012 0.000330286 -0.003535620 0.002120793 0.000074352 0.005032276 0.001702946 -0.002179328 0.003946356 0.002686388 0.006809787 0.005580899 0.007302949 0.003702157 0.004191591 -0.002426077 0.005010853 -0.001105852 -0.006721582 -0.011567350 0.007226575 0.001443465 -0.005609191 0.001659501 0.003509053 0.003427977 -0.000132725 0.004816466 -0.000101280 0.001083787 0.004623210 -0.004120313 0.007516664 0.006564941 -0.005811455 -0.003128765 0.002303136 -0.007807174 0.002224088 0.018068615 0.005941724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -825.378719630624 -825.378731578531 -0.000011947907 -825.378731372971 0.000000205561 -825.378731677625 -0.000000304654 -825.378731679544 -0.000000001919 -825.378731684993 -0.000000005449 -825.378731685084 -0.000000000090 -825.378731685079 0.000000000005 -825.378731685 8 8.213150245762e+02 -4.625374922987e+03 1.628906317634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 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 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 -18.789594 -18.782530 -18.747658 -13.980737 -9.960815 -9.959705 -9.956115 -9.949721 -9.932981 -9.915309 -9.914048 -9.904849 -9.904180 -9.902626 -9.900244 -9.899910 -9.897290 -9.875967 -0.971971 -0.953993 -0.911743 -0.840026 -0.769335 -0.714015 -0.687389 -0.676731 -0.666779 -0.650598 -0.627731 -0.599683 -0.560327 -0.535822 -0.528573 -0.518138 -0.499027 -0.484946 -0.460028 -0.447492 -0.438047 -0.426862 -0.416558 -0.413328 -0.411320 -0.401064 -0.395056 -0.382509 -0.374428 -0.367236 -0.360742 -0.346188 -0.337579 -0.329092 -0.328599 -0.321750 -0.314859 -0.306603 -0.304014 -0.291958 -0.282573 -0.277496 -0.273720 -0.268297 -0.265700 -0.263643 -0.208717 -0.206617 -0.175578 -0.157077 -0.027729 -0.021208 0.033395 0.044966 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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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13234 0.85931 0.94390 0.92140 1.05021 1.11041 1.26652 0.25692 0.29860 0.42928 1.13238 0.85947 0.94640 0.91869 1.21776 1.04299 1.16810 0.44791 0.27013 0.44801 1.13234 0.85934 0.94716 0.90129 1.15397 0.98715 1.28460 0.36902 0.16640 0.44960 1.15947 0.83078 0.83877 0.74260 1.16553 0.91035 0.91450 0.35920 0.06487 0.06500 1.17452 0.81397 0.74910 0.56734 0.90411 0.72729 0.89156 0.08688 0.02909 0.10685 1.17433 0.81407 0.73079 0.68580 0.81956 0.96110 0.85656 0.08413 0.25981 0.11990 1.17431 0.81421 0.72682 0.62131 0.87814 0.89928 0.88205 0.12341 0.18906 0.16361 1.17437 0.81415 0.73364 0.63517 0.84124 0.85688 0.92077 0.11104 0.14761 0.19988 1.17434 0.81420 0.73043 0.63923 0.93163 0.83231 0.86250 0.15757 0.06381 0.12287 1.17427 0.81420 0.72832 0.59999 0.91147 0.86902 0.89014 0.18283 0.05581 0.14843 1.17443 0.81425 0.74287 0.61473 0.85102 0.83585 0.88486 0.14552 0.11116 0.15692 1.17439 0.81398 0.77184 0.30077 0.78104 0.93298 0.83626 0.00726 -0.04119 0.15432 1.17440 0.81393 0.76938 0.34360 0.86208 0.83386 0.84911 0.02671 -0.02395 0.18248 1.17432 0.81415 0.74793 0.51221 0.90651 0.91539 0.81593 0.00056 0.16004 0.27592 1.17432 0.81414 0.74740 0.52008 0.89260 0.92761 0.81588 0.02539 0.14272 0.27465 1.17439 0.81415 0.75041 0.53632 0.90850 0.91445 0.78900 0.07127 0.07670 0.22408 1.17439 0.81416 0.75067 0.53652 0.92468 0.89471 0.79271 0.13980 -0.00180 0.22773 1.17435 0.81431 0.74803 0.68642 0.96521 0.73348 0.93623 0.22284 0.08373 0.17405 0.51757 0.25733 0.51420 0.26821 0.51196 0.23691 0.51336 0.26649 0.51083 0.23430 0.51614 0.27049 0.51674 0.25914 0.51078 0.26648 0.51725 0.29126 0.51074 0.26315 0.51311 0.26897 0.51589 0.30372 0.51496 0.29180 0.51665 0.23518 0.49168 0.17050 0.51599 0.24328 0.51611 0.26055 0.51605 0.26051 0.51165 0.27010 0.51149 0.26694 0.51326 0.24431 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 O O O N 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 -0.268887 -0.451843 -0.250882 -0.051057 -0.050722 -0.506066 -0.472209 -0.434755 -0.328882 -0.374482 -0.331612 0.268336 0.168391 -0.322964 -0.334809 -0.259265 -0.253573 -0.538657 0.225098 0.217590 0.251123 0.220152 0.254868 0.213365 0.224115 0.222738 0.191493 0.226110 0.217918 0.180381 0.193241 0.248169 0.337826 0.240735 0.223339 0.223440 0.218247 0.221565 0.242426 0.00000 9.83592942e-01 -1.74408268e-01 8.91556742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5000 -0.4433 2.2661 3.4032 -118.1921 -88.5073 -106.9687 -1.1047 -7.6919 -10.5143 -13.6361 16.0487 -2.4126 -1.1047 -7.6919 -10.5143 172.3209 -35.7630 13.2809 28.0394 -10.7979 62.3383 5.8063 5.8699 27.8384 11.2100 -5406.7732 -1979.5184 -431.3566 -16.5399 -216.1562 52.4470 89.0590 -49.4464 189.5961 -1108.8369 -942.4536 -438.0980 -69.6791 -92.0973 -15.6192 0 -825.3787317 7.385E-9 2.039E-5 -10.1381112,11.9318475,-1.7937363,-0.8212977,-5.7187041,-7.8171255 C01 [X(C14H21N1O3)] 0.9835929 -0.1744083 0.8915567 @ -0.000025264 -0.000006807 0.000004265 0.000008196 -0.000048355 0.000010257 0.000004754 -0.000006291 0.000004690 0.000067311 -0.000019592 0.000056769 0.000021397 0.000053556 -0.000011337 -0.000039434 -0.000056388 0.000033160 0.000005384 0.000002576 0.000000411 -0.000047848 -0.000064971 -0.000009216 0.000007280 0.000074123 -0.000046130 -0.000023705 -0.000035805 0.000014866 0.000004507 0.000018736 -0.000017250 0.000014381 -0.000001197 0.000011102 0.000013575 0.000007438 -0.000003847 0.000003903 0.000023100 -0.000000663 0.000002764 -0.000014894 0.000004918 -0.000009421 0.000004147 0.000005232 -0.000007790 -0.000002593 0.000004927 0.000021931 0.000001983 -0.000012782 -0.000006126 -0.000009520 0.000011642 -0.000003427 0.000040650 -0.000015507 0.000003022 0.000020013 -0.000004065 -0.000015385 0.000003451 0.000022580 -0.000001092 -0.000005652 0.000008639 0.000009881 0.000014358 0.000005248 -0.000002722 0.000026121 0.000005496 -0.000001449 -0.000004723 -0.000001913 0.000006104 -0.000020089 0.000016862 0.000014034 0.000010811 -0.000004414 0.000004388 -0.000001158 -0.000009255 -0.000001215 -0.000008548 -0.000016858 -0.000002148 -0.000001711 -0.000012782 -0.000000345 -0.000000749 0.000009600 -0.000012481 0.000006629 -0.000035214 -0.000005147 -0.000003037 -0.000004989 0.000000437 -0.000000461 0.000010817 -0.000001267 0.000006836 -0.000000958 -0.000004188 -0.000003106 -0.000018130 -0.000004790 0.000006192 -0.000004582 0.000001997 -0.000005069 -0.000011592 230.15469999999988 AuxInfo=1/0/N:18,17,16,10,15,14,7,9,8,11,6,5,13,12,4,2,3,1/CRV:2.3,3.3,5.3,6.3,13.3,14.3/rA:39OOONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s4s7;s4;s9;s2s10;s1;s3s12;s12;s13;s14;s15s16;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s2;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000210506 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,17,16,10,15,14,7,9,8,11,6,5,13,12,4,2,3,1/CRV:2.3,3.3,5.3,6.3,13.3,14.3/rA:39OOONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s4s7;s4;s9;s2s10;s1;s3s12;s12;s13;s14;s15s16;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s2;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27350.inp" -scrdir="/scratch/" chk=000210506-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 000210506 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 16 16 16 14 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 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 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 (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| 0.000390 0.000081 0.081957 0.027717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.242536e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.7748531702 222 516 222 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 230.15469999999988 AuxInfo=1/0/N:18,17,16,10,15,14,7,9,8,11,6,5,13,12,4,2,3,1/CRV:2.3,3.3,5.3,6.3,13.3,14.3/rA:39OOONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s4s7;s4;s9;s2s10;s1;s3s12;s12;s13;s14;s15s16;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s2;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.986008 0.000000 2.638936 5.860700 0.000000 3.123136 4.927344 5.142470 0.000000 1.486544 6.457640 4.122990 2.441708 0.000000 2.420454 5.440636 4.736459 1.487637 1.553230 0.000000 2.522990 6.999296 4.899196 2.471101 1.558317 2.455340 0.000000 3.422464 6.240435 5.635505 1.492067 2.471698 2.331846 1.574012 0.000000 3.209709 3.806743 4.465863 1.496316 3.213717 2.509586 3.287620 2.510490 0.000000 4.111409 2.416481 4.925323 2.511076 4.251657 3.181690 4.672355 3.852230 1.541617 0.000000 4.886510 1.475031 4.902412 3.869418 5.380392 4.548362 5.748652 5.039406 2.542132 1.530788 0.000000 1.399244 7.093554 2.399042 4.418937 2.482998 3.743753 3.188341 4.426762 4.432152 5.388058 5.965126 0.000000 2.394713 7.039398 1.403301 5.351292 3.767463 4.796952 4.448799 5.527689 4.994488 5.750548 5.977536 1.433066 0.000000 2.496420 8.418771 3.700153 5.166567 2.931686 4.435251 3.325381 4.826420 5.459075 6.558278 7.254974 1.412645 2.456409 0.000000 3.697647 8.326585 2.494775 6.683044 4.941394 6.113708 5.484592 6.704389 6.346330 7.138578 7.275172 2.460103 1.411959 2.825065 0.000000 3.771191 9.521266 4.235033 6.542897 4.347971 5.842001 4.631038 6.147711 6.722281 7.806724 8.357142 2.456581 2.834547 1.416749 2.445617 0.000000 4.235104 9.481940 3.771390 7.195761 5.176402 6.554312 5.562170 6.971515 7.101274 8.057559 8.367275 2.839206 2.455071 2.446698 1.417177 1.407369 0.000000 4.101816 6.258107 1.463502 6.451749 5.585277 6.123175 6.317374 6.995765 5.587530 5.841104 5.468661 3.735612 2.444561 4.900090 2.877044 5.125194 4.293889 0.000000 2.118664 7.346853 4.639971 3.382280 1.107735 2.227468 2.245614 3.321294 4.280307 5.199600 6.362994 2.705513 4.066909 2.751074 5.071460 4.104481 5.088407 6.079519 0.000000 3.337350 6.160646 5.748771 2.123504 2.176846 1.108111 2.930846 2.714257 3.415224 3.943095 5.408088 4.549516 5.707346 5.013847 6.964714 6.417688 7.268797 7.143142 2.411245 0.000000 2.489437 4.808505 4.356581 2.160018 2.210074 1.100488 3.393407 3.312821 2.653743 2.834473 4.104739 3.837199 4.651461 4.751794 6.012670 6.096611 6.628500 5.643504 2.758131 1.792498 0.000000 3.349946 8.048929 5.769724 3.335170 2.218901 3.177671 1.104891 2.230069 4.331634 5.687468 6.824493 3.770298 5.122912 3.489533 5.995150 4.689922 5.817872 7.190493 2.417522 3.322970 4.177187 0.000000 2.522618 7.111877 4.445493 3.094983 2.192420 3.248094 1.103503 2.234916 3.457135 4.928870 5.756365 2.840665 3.926286 2.995392 4.850308 4.142888 4.942738 5.779330 2.914404 3.917745 4.017995 1.783826 0.000000 4.036464 6.274124 5.910115 2.145009 3.364567 3.292558 2.245490 1.102897 2.605866 4.023268 4.981054 4.921472 5.869777 5.351634 6.992688 6.571368 7.300717 7.169433 4.281936 3.773351 4.157812 2.873748 2.442336 0.000000 4.270636 6.934795 6.640104 2.123351 3.060645 2.764130 2.205090 1.107640 3.395254 4.544918 5.849503 5.260350 6.463789 5.483332 7.610981 6.807762 7.761722 8.029789 3.650509 2.692906 3.814337 2.373962 3.055739 1.787407 0.000000 2.479730 4.104907 3.408078 2.178934 2.944741 2.728278 3.145094 2.901501 1.114202 2.184433 2.752170 3.547727 3.951295 4.683916 5.285188 5.856572 6.107746 4.541398 4.016151 3.795627 2.761466 4.249311 3.038747 2.997965 3.937229 0.000000 4.041944 4.122439 5.152578 2.102063 3.983836 3.413153 3.641186 2.627266 1.107503 2.167861 2.794030 5.127598 5.651840 6.063458 6.925613 7.269428 7.645281 6.181468 5.073214 4.211920 3.718952 4.623030 3.663378 2.256331 3.471323 1.794877 0.000000 4.983792 2.641899 6.016559 2.745590 4.858198 3.586448 5.149345 4.054696 2.175723 1.104935 2.168210 6.312997 6.787904 7.396282 8.182706 8.697434 9.042717 6.945127 5.763147 4.098546 3.368654 6.073850 5.538527 4.193042 4.525205 3.096399 2.489822 0.000000 3.844531 2.616891 4.666369 2.775492 4.039890 2.895825 4.814715 4.228671 2.190591 1.106157 2.148895 5.144124 5.501192 6.339370 6.901796 7.589591 7.831068 5.600148 4.839363 3.604188 2.204267 5.791292 5.171346 4.642737 4.866036 2.563962 3.093214 1.780745 0.000000 5.472162 2.137615 5.504284 4.178028 5.893451 5.134243 5.981191 5.133232 2.792983 2.181058 1.113006 6.492667 6.515430 7.719978 7.760004 8.796300 8.815488 6.029052 6.943534 5.983320 4.886888 7.040405 5.894575 4.837934 5.937411 3.089265 2.585498 2.524767 3.080809 0.000000 4.424530 2.139844 3.956937 4.175657 5.205397 4.647795 5.666306 5.249167 2.789067 2.177438 1.112482 5.328622 5.130318 6.679050 6.365832 7.668582 7.536088 4.394725 6.162218 5.626711 4.139862 6.767918 5.523311 5.215917 6.178894 2.533154 3.165687 3.091438 2.499645 1.804555 0.000000 2.773735 8.713388 4.574148 4.909112 2.610026 4.147123 2.827503 4.385165 5.486972 6.658859 7.544884 2.176834 3.451288 1.093840 3.918814 2.174412 3.433042 5.868892 2.211230 4.526231 4.661987 2.694916 2.759331 5.009300 4.858453 4.895359 6.063671 7.374395 6.460241 7.983703 7.112176 0.000000 6.630621 0.990444 6.149998 5.783946 7.235661 6.321452 7.743753 7.031846 4.550306 3.288534 2.030002 7.631985 7.413792 8.992205 8.623231 10.011680 9.849860 6.328873 8.141821 7.093121 5.681925 8.817379 7.750989 6.976497 7.780041 4.718991 4.756775 3.557784 3.528204 2.409842 2.409241 9.371536 0.000000 4.571540 8.555959 2.770629 7.484098 5.906933 6.972551 6.463763 7.595826 6.980659 7.646420 7.581567 3.455313 2.178252 3.919200 1.094180 3.432280 2.174451 2.555249 6.089781 7.870415 6.767927 7.032919 5.786250 7.816800 8.548729 5.885133 7.529752 8.726323 7.412921 8.055719 6.585066 5.012906 8.736087 0.000000 4.665039 10.524375 5.329593 7.244977 4.996347 6.530458 5.128959 6.692355 7.564785 8.713882 9.340705 3.443019 3.929581 2.175637 3.441739 1.095064 2.177516 6.199143 4.605475 6.980345 6.885093 4.956653 4.697808 7.123534 7.231157 6.764185 8.069839 9.553368 8.508421 9.751100 8.695206 2.493686 11.043524 4.340410 0.000000 5.329619 10.460585 4.665081 8.278629 6.251068 7.644505 6.579373 8.007852 8.160933 9.113162 9.357010 3.934226 3.442417 3.442537 2.176988 2.177775 1.095038 4.941817 6.114384 8.340073 7.713965 6.765644 5.922473 8.297746 8.783871 7.150743 8.669333 10.110581 8.890996 9.782353 8.485550 4.340855 10.780049 2.494811 2.517466 0.000000 4.644375 6.843826 2.134639 6.934705 6.101101 6.759781 6.600847 7.308505 6.008525 6.414938 5.943657 4.111570 2.773404 5.132037 2.864535 5.176613 4.216154 1.108143 6.642113 7.809353 6.410915 7.445957 5.901303 7.342153 8.376897 4.926171 6.438851 7.509962 6.334573 6.328044 4.861164 6.137289 6.838407 2.347895 6.205131 4.729572 0.000000 4.616133 7.013666 2.133886 7.201076 6.086254 6.680316 6.965488 7.762385 6.460839 6.651921 6.351571 4.096527 2.764422 5.121746 2.860965 5.169416 4.211242 1.107765 6.408881 7.628571 6.134045 7.761537 6.487475 8.037352 8.750708 5.436492 7.141554 7.747886 6.267428 7.000917 5.295835 6.129690 7.088963 2.352647 6.199597 4.727802 1.809099 0.000000 4.497894 5.431909 2.045796 6.420124 5.931350 6.200613 6.694974 7.147584 5.396547 5.386598 4.802234 4.444587 3.322496 5.727139 3.950277 6.108385 5.362450 1.100006 6.524333 7.235276 5.603959 7.654116 6.232434 7.285537 8.185377 4.446843 5.978032 6.468936 5.153054 5.395500 3.705763 6.619866 5.404753 3.648916 7.195800 6.039192 1.806037 1.804661 0.000000 C14H21NO3 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 0 230.15469999999988 AuxInfo=1/0/N:18,17,16,10,15,14,7,9,8,11,6,5,13,12,4,2,3,1/CRV:2.3,3.3,5.3,6.3,13.3,14.3/rA:39OOONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s4s7;s4;s9;s2s10;s1;s3s12;s12;s13;s14;s15s16;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s2;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5360821 0.2532522 0.1820009 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= 11325 NPrTT= 57057 LenC2= 10153 LenP2D= 32337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.45D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.078916513647 -825.151923987662 -0.073007474015 -825.347449251535 -0.195525263873 -825.356815839516 -0.009366587981 -825.376443193517 -0.019627354001 -825.378684452298 -0.002241258781 -825.378769663352 -0.000085211054 -825.378778594478 -0.000008931126 -825.378766510176 0.000012084302 -825.378766748608 -0.000000238432 -825.378766837831 -0.000000089223 -825.378766948517 -0.000000110686 -825.378766959816 -0.000000011300 -825.378766960729 -0.000000000912 -825.378766960766 -0.000000000037 -825.378766960796 -0.000000000030 -825.378766961 16 8.213149230322e+02 -4.625375066934e+03 1.628906523771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923956. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.12D+02 1.08D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.36D+02 2.96D+00. 117 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 6.13D-01 7.14D-02. 117 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.26D-04 1.24D-03. 63 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.80D-08 2.19D-05. 5 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 2.92D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 8.90D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 538 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.834 -4.865 190.082 -8.151 -4.309 111.859 340.393 -14.324 322.241 -25.344 -12.017 186.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2998.200S 2017-11-10T19:20:11.000+01:00 -18.78959 -18.78253 -18.74766 -13.98074 -9.96081 -9.95970 -9.95612 -9.94972 -9.93298 -9.91531 -9.91406 -9.90485 -9.90417 -9.90262 -9.90023 -9.89990 -9.89729 -9.87597 -0.97197 -0.95399 -0.91174 -0.84003 -0.76933 -0.71401 -0.68739 -0.67673 -0.66678 -0.65060 -0.62773 -0.59968 -0.56032 -0.53582 -0.52858 -0.51814 -0.49903 -0.48494 -0.46003 -0.44749 -0.43805 -0.42686 -0.41656 -0.41333 -0.41132 -0.40106 -0.39506 -0.38251 -0.37443 -0.36723 -0.36074 -0.34618 -0.33758 -0.32909 -0.32860 -0.32175 -0.31486 -0.30660 -0.30401 -0.29196 -0.28257 -0.27750 -0.27371 -0.26830 -0.26570 -0.26364 -0.20872 -0.20662 -0.17558 -0.15708 -0.02772 -0.02121 0.03340 0.04497 0.06213 0.07745 0.08788 0.09215 0.09837 0.10158 0.11009 0.11121 0.11541 0.11976 0.12412 0.12955 0.13343 0.14762 0.14982 0.15518 0.16306 0.16566 0.16923 0.17611 0.18016 0.18458 0.19041 0.19348 0.19994 0.20736 0.21226 0.22080 0.23065 0.23302 0.23878 0.24191 0.24594 0.25222 0.26017 0.26384 0.27177 0.27798 0.28402 0.28956 0.29749 0.30009 0.30194 0.31415 0.32294 0.33090 0.34319 0.34928 0.35727 0.36449 0.36764 0.37428 0.37657 0.38773 0.39326 0.39456 0.40439 0.40644 0.41160 0.41615 0.42284 0.42730 0.43363 0.44424 0.44905 0.45779 0.46745 0.47628 0.48524 0.50377 0.50791 0.52258 0.55016 0.57496 0.59043 0.61193 0.62203 0.63179 0.64848 0.65468 0.65737 0.68344 0.71398 0.73175 0.75936 0.77828 0.78496 0.80994 0.82616 0.85043 0.86659 0.86916 0.89177 0.90537 0.91578 0.92921 0.93846 0.96373 0.97008 0.97833 0.99093 1.00051 1.01270 1.02094 1.02289 1.04311 1.06008 1.06647 1.07055 1.09347 1.10071 1.11394 1.12569 1.14204 1.15824 1.17418 1.17682 1.20543 1.22740 1.24156 1.25050 1.26640 1.30263 1.31660 1.40093 1.45376 1.48354 1.49563 1.62650 1.66820 1.79012 1.86720 22.27530 22.46363 22.51181 22.52227 22.54150 22.58599 22.58837 22.60768 22.65125 22.66227 22.67308 22.68266 22.68669 22.78116 31.56120 41.49297 41.56134 41.59398 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 O O O N 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 -0.268791 -0.451845 -0.250860 -0.050933 -0.051045 -0.506097 -0.472164 -0.434879 -0.329052 -0.374533 -0.331519 0.268207 0.168259 -0.322896 -0.334619 -0.259224 -0.253583 -0.538713 0.225180 0.217633 0.251151 0.220142 0.254895 0.213414 0.224150 0.222808 0.191519 0.226125 0.217934 0.180369 0.193216 0.248154 0.337827 0.240713 0.223325 0.223441 0.218268 0.221576 0.242448 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 O O O N C C C C C C C C C C C C C C -0.268791 -0.114019 -0.250860 -0.050933 0.174134 -0.037312 0.002873 0.002686 0.085275 0.069526 0.042066 0.268207 0.168259 -0.074741 -0.093906 -0.035899 -0.030143 0.143578 0.00000 9.86725483e-01 3.87108071e-01 -8.17913286e-01 2.02833502e+02 -4.86504928e+00 1.90082199e+02 -8.15078283e+00 -4.30895546e+00 1.11858692e+02 -9.2112 -0.0006 -0.0003 0.0004 1.2528 10.2517 17.3772 23.7175 41.8188 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1396 23.6119 41.8138 53.5008 72.6385 88.8949 105.5132 112.1632 146.5908 156.5360 177.5826 211.6525 243.2503 268.1520 278.3502 295.8704 309.4635 323.4254 328.7708 408.7179 422.0758 462.4284 475.3709 484.4889 556.1407 559.4672 582.9795 648.3501 703.9427 724.8172 739.9413 743.8279 767.4215 789.1449 813.9609 826.8513 834.6019 856.8928 882.5619 898.6316 907.3134 937.9124 951.0040 954.7645 971.1534 985.3944 1014.6915 1025.0844 1044.3384 1048.5253 1060.0772 1085.7427 1100.3759 1112.2868 1112.3518 1144.8560 1150.3431 1171.6652 1183.4484 1188.8670 1194.9704 1207.0182 1217.5414 1225.6132 1243.3510 1275.1352 1277.1789 1281.2945 1295.2109 1296.8967 1303.1885 1315.5383 1328.7750 1331.1639 1386.5526 1394.5792 1414.2082 1426.5097 1441.6135 1447.3373 1455.8854 1466.0416 1470.9841 1471.7134 1473.4393 1480.2025 1490.6971 1493.7459 1592.8495 1599.0270 2919.3644 2926.3967 2954.9528 2971.7768 2981.1988 2983.5023 2999.4022 3006.5230 3013.6769 3018.6029 3041.3363 3067.5235 3076.3592 3086.6722 3107.6079 3121.9660 3132.8168 3147.7693 3161.0899 3172.4051 3562.9096 4.5564 4.4235 3.9001 2.0438 4.4406 2.9120 3.2019 3.4615 3.0456 3.1800 2.7476 3.3950 1.4416 1.1722 2.8687 3.1151 3.3187 3.4746 2.8799 2.2199 3.5395 3.3219 3.1266 4.8359 4.1312 4.0112 6.6544 3.1500 3.7921 3.6612 1.4340 2.8085 5.1223 1.1000 2.6609 1.5427 2.3069 3.9118 1.2497 1.4066 2.7668 2.6133 2.1335 1.4826 5.8430 8.5831 2.5109 2.6644 2.2408 2.1430 2.7267 2.4213 1.9221 2.0712 1.2654 1.6677 1.4594 1.0838 1.1900 1.2736 2.4966 1.3061 1.3910 1.3955 2.8993 1.4222 1.1605 1.3813 1.2560 1.3333 1.2023 1.3222 1.2322 1.4810 1.3434 8.6641 1.4421 1.6723 1.4342 1.0853 1.0894 1.0503 1.0816 1.1042 1.0900 1.0857 1.2835 1.7761 6.0897 7.4580 1.0612 1.0591 1.0331 1.1065 1.0672 1.0726 1.0777 1.0657 1.0872 1.0667 1.1037 1.0990 1.1041 1.1030 1.0953 1.0991 1.0848 1.0897 1.0932 1.0997 1.0664 0.0008 0.0015 0.0040 0.0034 0.0138 0.0136 0.0210 0.0257 0.0386 0.0459 0.0511 0.0896 0.0503 0.0497 0.1310 0.1607 0.1873 0.2141 0.1834 0.2185 0.3715 0.4185 0.4163 0.6688 0.7528 0.7397 1.3325 0.7802 1.1071 1.1333 0.4626 0.9155 1.7774 0.4036 1.0387 0.6214 0.9468 1.6923 0.5735 0.6692 1.3420 1.3545 1.1369 0.7963 3.2468 4.9104 1.5232 1.6496 1.4399 1.3881 1.8054 1.6817 1.3712 1.5098 0.9225 1.2879 1.1379 0.8766 0.9819 1.0606 2.1005 1.1211 1.2149 1.2350 2.6408 1.3625 1.1153 1.3361 1.2414 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