Gaussian 09 GINC-KIMIK2035 CBGUSER 000221567 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.14579999999995 0 1 AuxInfo=1/0/N:14,10,7,8,9,12,13,11,5,4,3,6,2,1/E:(3,4,5)(6,7)/CRV:1.2,8.2/rA:39NCCCCCCCCCC2CCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s2;s2;s2;s3;s6;s1;s1;s11;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15811.inp" -scrdir="/scratch/" chk=000221567.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 000221567 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 6 12 13 4 7 8 9 4 5 10 15 16 17 6 18 19 11 20 21 22 23 24 25 26 27 28 29 30 31 32 14 33 34 35 36 37 38 39 1.5146 1.4952 1.4925 1.5533 1.5411 1.5448 1.5384 1.5442 1.5422 1.5364 1.121 1.107 1.1055 1.551 1.1071 1.1086 1.4559 1.1293 1.0966 1.0937 1.0939 1.0937 1.0945 1.094 1.0968 1.0942 1.0943 1.0948 1.0951 1.0954 1.2049 1.103 1.0994 1.1022 1.1014 1.0991 1.1039 1.0317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 4 4 4 7 7 8 4 4 4 5 5 10 2 2 2 3 3 16 3 3 3 6 6 18 1 1 1 5 5 11 2 2 2 21 21 22 2 2 2 24 24 25 2 2 2 27 27 28 3 3 3 30 30 31 1 1 1 33 33 34 1 1 1 36 36 37 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 7 8 9 8 9 9 5 10 15 10 15 15 3 16 17 16 17 17 6 18 19 18 19 19 5 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 109.8971 112.4526 109.7712 110.1317 108.1002 111.1281 108.9509 109.5678 108.9135 110.8193 110.5176 108.5156 110.4654 108.6346 107.7961 114.7338 108.0845 109.1408 109.5549 110.052 104.788 112.3853 110.1948 110.5949 109.72 108.8078 104.8592 107.4343 111.5689 111.3085 109.5302 109.1589 107.8151 111.1167 111.5508 111.4242 107.4543 107.4688 107.6181 111.6777 111.1594 111.5371 107.3023 107.6699 107.2655 111.6456 111.4304 111.5601 107.1897 107.3478 107.4217 111.7803 111.3671 111.1472 107.4682 107.527 107.3285 109.3421 115.0006 108.4959 108.4292 106.9172 108.3581 109.2605 115.0394 108.6426 108.4545 106.6962 108.4289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 6 11 6 11 11 14 11 14 14 39 14 39 2 2 2 2 -1 -1 -2 -2 178.5379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1658 178.8835 180.0683 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 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 7 7 7 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 5 5 5 10 10 10 15 15 15 4 4 4 10 10 10 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 5 11 20 5 11 20 33 34 35 33 34 35 36 37 38 36 37 38 3 16 17 3 16 17 3 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 16 17 2 16 17 2 16 17 6 18 19 6 18 19 6 18 19 30 31 32 30 31 32 30 31 32 1 11 20 1 11 20 1 11 20 -79.0728 160.866 40.3812 158.3241 38.263 -82.2219 55.8045 -66.4289 172.0753 179.9785 57.7452 -63.7506 176.207 53.976 -67.7488 53.533 -68.698 169.5773 -61.5133 61.0409 174.4666 179.5584 -57.8874 55.5383 60.093 -177.3528 -63.9271 60.6193 -59.2636 -179.5645 179.0262 59.1433 -61.1576 -61.9107 178.2065 57.9056 59.4439 179.2482 -61.0885 -60.2313 59.5731 179.2364 -179.7019 -59.8975 59.7657 -62.7242 177.4516 57.3904 59.2108 -60.6134 179.3254 178.297 58.4728 -61.5884 -99.4121 138.8309 24.123 137.7882 16.0311 -98.6768 19.7879 -101.9691 143.3229 161.8058 -75.4886 39.9863 -75.3642 47.3415 162.8164 42.6775 165.3831 -79.142 58.7216 178.9493 -61.4295 -64.2842 55.9435 175.5646 177.1616 -62.6107 57.0104 168.5762 -70.0757 47.7573 45.6034 166.9515 -75.2156 -68.593 52.7551 170.588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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= 9045 NPrTT= 44325 LenC2= 8456 LenP2D= 27777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.80D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00226 0.00229 0.00238 0.00260 0.00295 0.00314 0.00387 0.00454 0.00579 0.00651 0.02136 0.02901 0.03337 0.03409 0.03572 0.03693 0.04568 0.04690 0.04740 0.04756 0.04837 0.05095 0.05244 0.05291 0.05360 0.05379 0.05422 0.05434 0.05484 0.05493 0.05531 0.05601 0.05767 0.06876 0.06928 0.07120 0.07341 0.07839 0.08763 0.09103 0.09276 0.10209 0.12271 0.12798 0.14474 0.14753 0.15176 0.15718 0.15914 0.15974 0.16000 0.16000 0.16001 0.16001 0.16002 0.16003 0.16013 0.16023 0.16032 0.16050 0.16112 0.16199 0.16308 0.16423 0.16755 0.17816 0.18227 0.19276 0.21003 0.23545 0.25154 0.27758 0.28071 0.28153 0.28381 0.28623 0.28864 0.28967 0.29600 0.30664 0.30879 0.31319 0.32741 0.32862 0.32944 0.33054 0.33276 0.33345 0.33431 0.33512 0.33570 0.33771 0.33810 0.34106 0.34139 0.34216 0.34246 0.34299 0.34329 0.34334 0.34352 0.34363 0.34382 0.34389 0.34522 0.34854 0.37784 0.38577 0.42833 1.01990 RFO step: Lambda=-2.35544973D-08. 1 2 3 0.00193328 0.00000171 0.00000000 0.00000071 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 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 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 2.83924 2.79725 2.80212 2.95717 2.93504 2.93563 2.93331 2.95240 2.93595 2.92890 2.09244 2.09707 2.09905 2.94796 2.09190 2.08840 2.80192 2.12544 2.08933 2.09181 2.09104 2.09194 2.09133 2.09172 2.08852 2.09157 2.09170 2.09369 2.08959 2.08973 2.33023 2.08173 2.11848 2.08618 2.08655 2.11675 2.08179 2.03068 1.96542 1.95449 1.92876 1.92387 1.88411 1.94729 1.89731 1.90964 1.90070 1.92838 1.93462 1.89627 1.94593 1.88162 1.87478 2.03962 1.86931 1.88824 1.90275 1.90591 1.84861 2.01174 1.87874 1.92160 1.89922 1.87196 1.87638 1.94762 1.92653 1.91158 1.91983 1.88657 1.86960 1.95045 1.93638 1.93024 1.88398 1.87746 1.88273 1.93883 1.93632 1.93847 1.88277 1.88247 1.88264 1.95152 1.92560 1.93988 1.87911 1.88485 1.88022 1.93558 1.95609 1.93079 1.88430 1.87914 1.87496 1.93962 1.97686 1.89446 1.89200 1.87552 1.88193 1.90416 1.97489 1.91569 1.88803 1.89031 1.88885 3.11506 3.14934 3.11232 3.15054 -1.01154 3.13112 1.07674 3.08527 0.94476 -1.10963 1.14848 -0.98636 -3.07582 -2.93439 1.21395 -0.87552 -3.07417 1.10638 -1.00545 1.00259 -1.10004 3.07132 -1.12825 1.01069 2.99643 3.08495 -1.05930 0.92644 0.99717 3.13611 -1.16133 1.07794 -1.02563 -3.11413 3.13983 1.03626 -1.05225 -1.06964 3.10997 1.02147 1.02222 3.11640 -1.07301 -1.06465 1.02953 3.12330 3.13920 -1.04980 1.04397 -1.08876 3.10366 1.01907 1.04486 -1.04590 -3.13049 3.11648 1.02572 -1.05888 -1.77271 2.38895 0.37673 2.34431 0.22279 -1.78943 0.28814 -1.83338 2.43759 2.97405 -1.18635 0.85409 -1.14949 0.97329 3.01374 0.90425 3.02703 -1.21572 1.08363 -3.09228 -1.00022 -1.07248 1.03479 3.12686 -3.13032 -1.02306 1.06901 -3.08487 -0.94053 1.09532 1.08662 -3.05222 -1.01638 -0.93829 1.20606 -3.04128 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00004 -0.00001 -0.00005 0.00007 0.00006 0.00001 -0.00014 0.00000 0.00005 0.00002 -0.00005 0.00011 0.00000 0.00004 -0.00006 -0.00005 -0.00002 0.00007 -0.00010 0.00006 0.00001 0.00000 0.00001 0.00009 -0.00006 -0.00004 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00003 -0.00009 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 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0.00000 0.00002 0.00001 -0.00001 0.00001 0.00009 -0.00005 -0.00004 0.00002 0.00006 0.00006 -0.00030 0.00003 0.00008 0.00008 -0.00013 0.00019 -0.00002 0.00008 -0.00010 -0.00003 -0.00021 0.00016 -0.00013 0.00003 0.00014 0.00004 0.00004 0.00009 -0.00010 -0.00014 0.00003 0.00006 -0.00001 0.00004 -0.00001 0.00009 -0.00010 -0.00001 0.00001 -0.00004 -0.00003 0.00000 0.00004 0.00004 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00011 -0.00005 0.00000 -0.00006 0.00005 0.00011 -0.00012 -0.00001 0.00003 -0.00001 0.00000 -0.00009 -0.00002 0.00000 0.00003 0.00000 0.00008 -0.00006 0.00002 0.00002 0.00005 -0.00003 0.00000 -0.00004 0.00035 -0.00006 0.00039 -0.00025 -0.00038 -0.00039 -0.00021 -0.00034 -0.00035 -0.00015 -0.00011 -0.00020 -0.00022 -0.00018 -0.00027 -0.00039 -0.00043 -0.00045 -0.00032 -0.00035 -0.00037 0.00014 0.00016 0.00022 0.00004 0.00005 0.00012 0.00008 0.00009 0.00016 0.00004 0.00007 0.00007 0.00017 0.00020 0.00020 0.00033 0.00036 0.00036 0.00030 0.00028 0.00028 0.00018 0.00016 0.00015 0.00003 0.00000 0.00000 0.00025 0.00021 0.00011 0.00018 0.00014 0.00003 0.00030 0.00026 0.00016 -0.00235 -0.00243 -0.00257 -0.00250 -0.00258 -0.00272 -0.00256 -0.00264 -0.00278 0.00140 0.00132 0.00140 0.00161 0.00153 0.00161 0.00155 0.00147 0.00155 0.00076 0.00079 0.00070 0.00073 0.00076 0.00067 0.00082 0.00085 0.00076 0.00024 0.00035 0.00033 0.00020 0.00030 0.00028 0.00017 0.00028 0.00026 2.83923 2.79725 2.80209 2.95711 2.93498 2.93562 2.93332 2.95237 2.93589 2.92886 2.09245 2.09708 2.09907 2.94804 2.09191 2.08844 2.80188 2.12545 2.08936 2.09184 2.09106 2.09197 2.09136 2.09176 2.08857 2.09159 2.09173 2.09372 2.08963 2.08975 2.33029 2.08173 2.11848 2.08620 2.08656 2.11674 2.08180 2.03078 1.96538 1.95445 1.92878 1.92393 1.88417 1.94699 1.89734 1.90971 1.90078 1.92825 1.93480 1.89625 1.94601 1.88152 1.87475 2.03941 1.86947 1.88812 1.90278 1.90605 1.84865 2.01178 1.87884 1.92151 1.89908 1.87199 1.87644 1.94761 1.92657 1.91157 1.91992 1.88647 1.86960 1.95046 1.93634 1.93021 1.88398 1.87750 1.88276 1.93884 1.93629 1.93849 1.88277 1.88247 1.88263 1.95147 1.92571 1.93983 1.87911 1.88479 1.88027 1.93569 1.95597 1.93078 1.88433 1.87913 1.87496 1.93953 1.97684 1.89446 1.89203 1.87552 1.88202 1.90410 1.97491 1.91570 1.88808 1.89029 1.88885 3.11502 3.14968 3.11226 3.15093 -1.01179 3.13074 1.07635 3.08507 0.94441 -1.10997 1.14834 -0.98647 -3.07602 -2.93462 1.21376 -0.87579 -3.07456 1.10596 -1.00589 1.00227 -1.10039 3.07094 -1.12810 1.01085 2.99666 3.08499 -1.05924 0.92656 0.99725 3.13620 -1.16118 1.07799 -1.02556 -3.11406 3.14000 1.03646 -1.05205 -1.06931 3.11033 1.02183 1.02252 3.11668 -1.07274 -1.06447 1.02969 3.12345 3.13923 -1.04979 1.04397 -1.08851 3.10387 1.01917 1.04504 -1.04577 -3.13046 3.11679 1.02598 -1.05872 -1.77507 2.38652 0.37416 2.34181 0.22021 -1.79215 0.28559 -1.83602 2.43481 2.97545 -1.18503 0.85549 -1.14788 0.97482 3.01534 0.90580 3.02850 -1.21417 1.08439 -3.09149 -0.99952 -1.07175 1.03555 3.12753 -3.12950 -1.02220 1.06977 -3.08463 -0.94018 1.09564 1.08682 -3.05192 -1.01610 -0.93811 1.20634 -3.04102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.008910 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.291678e-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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 6 12 13 4 7 8 9 4 5 10 15 16 17 6 18 19 11 20 21 22 23 24 25 26 27 28 29 30 31 32 14 33 34 35 36 37 38 39 1.5025 1.4802 1.4828 1.5649 1.5532 1.5535 1.5522 1.5623 1.5536 1.5499 1.1073 1.1097 1.1108 1.56 1.107 1.1051 1.4827 1.1247 1.1056 1.1069 1.1065 1.107 1.1067 1.1069 1.1052 1.1068 1.1069 1.1079 1.1058 1.1058 1.2331 1.1016 1.1211 1.104 1.1042 1.1201 1.1016 1.0746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 4 4 4 7 7 8 4 4 4 5 5 10 2 2 2 3 3 16 3 3 3 6 6 18 1 1 1 5 5 11 2 2 2 21 21 22 2 2 2 24 24 25 2 2 2 27 27 28 3 3 3 30 30 31 1 1 1 33 33 34 1 1 1 36 36 37 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 7 8 9 8 9 9 5 10 15 10 15 15 3 16 17 16 17 17 6 18 19 18 19 19 5 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 112.6104 111.9839 110.5096 110.2298 107.9513 111.5713 108.7081 109.4143 108.9019 110.488 110.8455 108.6484 111.4936 107.8087 107.417 116.8617 107.1038 108.1884 109.0196 109.2007 105.9176 115.264 107.6441 110.0998 108.8173 107.2554 107.5086 111.5905 110.382 109.5254 109.9984 108.0924 107.1205 111.7527 110.9466 110.5947 107.9444 107.5705 107.8722 111.0869 110.9429 111.0659 107.8749 107.8574 107.8671 111.814 110.3287 111.1471 107.6649 107.9938 107.7286 110.9008 112.0758 110.6262 107.9624 107.6666 107.4274 111.1318 113.2655 108.5446 108.4038 107.4592 107.8269 109.1002 113.1531 109.7608 108.1763 108.3068 108.2232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 6 11 6 11 14 11 14 39 14 2 2 2 -1 -1 -2 178.4795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4437 178.3226 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 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 7 7 7 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 5 5 5 10 10 10 15 15 15 4 4 4 10 10 10 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 5 11 20 5 11 20 33 34 35 33 34 35 36 37 38 36 37 38 3 16 17 3 16 17 3 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 16 17 2 16 17 2 16 17 6 18 19 6 18 19 6 18 19 30 31 32 30 31 32 30 31 32 1 11 20 1 11 20 1 11 -57.9572 179.4002 61.6926 176.7731 54.1306 -63.5771 65.8033 -56.5143 -176.2318 -168.1284 69.554 -50.1635 -176.1371 63.3911 -57.6078 57.4442 -63.0277 175.9734 -64.6437 57.9084 171.683 176.7546 -60.6933 53.0812 57.1338 179.6859 -66.5395 61.7616 -58.7643 -178.4267 179.8991 59.3732 -60.2893 -61.2857 178.1884 58.526 58.5687 178.5566 -61.4792 -61.0001 58.9878 178.9519 179.8632 -60.1489 59.8152 -62.3815 177.8266 58.3882 59.8662 -59.9257 -179.3642 178.5612 58.7693 -60.6692 -101.569 136.8767 21.5851 134.3192 12.765 -102.5267 16.5094 -105.0449 139.6635 170.4007 -67.9729 48.9357 -65.8607 55.7657 172.6743 51.8094 173.4358 -69.6555 62.0877 -177.1747 -57.3082 -61.4483 59.2894 179.1558 -179.3544 -58.6167 61.2497 -176.7502 -53.8883 62.757 62.2587 -174.8794 -58.2341 -53.7598 69.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 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3.526663 5.336169 6.308168 1.106529 2.771992 2.770581 5.141765 5.843188 8.249467 8.499810 5.690654 3.689056 3.749837 4.352646 6.060027 5.127361 6.829501 1.784784 1.789281 0.000000 7.712935 2.208203 4.260118 2.757532 5.251691 6.701321 2.785635 1.107006 3.504582 4.964126 6.937079 7.939544 9.054731 7.325622 4.557815 2.486883 2.984541 5.408943 5.119597 7.107749 3.808228 2.571150 3.142260 0.000000 7.858716 2.206132 4.841122 3.503179 5.625539 6.974547 2.766666 1.106684 2.779497 5.920237 6.961125 8.283707 9.147038 7.159197 4.850407 3.730442 3.713004 6.009762 5.178355 7.607611 3.793946 3.107447 2.552891 1.789491 0.000000 6.941173 2.207850 4.245037 2.781594 4.724748 6.221715 3.502798 1.106891 2.778696 5.320295 6.572144 7.091291 8.347517 7.067074 4.633373 3.109661 2.463823 4.832050 4.275644 6.838379 4.381204 3.798613 3.789486 1.789459 1.789310 0.000000 4.667332 2.214921 2.849387 2.868613 3.067249 3.842483 2.799258 3.508537 1.105196 4.338747 3.432893 5.573510 5.711631 3.539315 2.364376 3.859641 3.289531 3.989329 2.467448 4.713170 2.621743 3.828831 3.127190 4.382033 3.797280 3.809408 0.000000 6.291641 2.197314 4.181608 3.538948 4.571337 5.561306 2.777858 2.758444 1.106809 5.616425 5.215700 7.050703 7.396609 5.221560 3.824344 4.345533 3.838817 5.303729 3.864225 6.420429 3.159443 3.790211 2.553362 3.783614 2.549623 3.108860 1.785741 0.000000 5.073289 2.207788 3.458134 2.827335 3.382032 4.554460 3.510827 2.786643 1.106881 4.965222 4.651722 5.582116 6.351908 5.060919 3.523390 3.829972 2.658412 3.906424 2.509485 5.461128 3.833222 4.377015 3.792400 3.807727 3.144221 2.579543 1.789538 1.787826 0.000000 4.761246 4.330118 2.203397 2.836169 2.837791 3.596507 4.770378 5.228383 5.175870 1.107933 4.446020 4.724996 5.817425 5.336550 3.091484 2.632424 3.102663 2.557586 3.808513 3.175599 4.581931 4.638400 5.872837 5.099236 6.254835 5.385844 5.033868 6.210445 5.324071 0.000000 4.259552 4.722255 2.216563 3.539511 2.837541 2.874833 4.797318 5.981852 5.292546 1.105761 3.296457 4.683679 4.978378 4.014670 2.512868 3.612519 4.109354 3.100739 3.875963 2.244806 4.207750 4.837798 5.844206 6.019221 6.863086 6.316123 4.797153 6.268276 5.643860 1.790490 0.000000 5.608781 3.857050 2.198327 2.792437 3.527948 4.182476 3.698713 4.905058 4.884873 1.105838 4.452631 5.976117 6.532145 4.970622 2.508470 2.400108 3.604811 3.764591 4.365494 3.855648 3.360918 3.410117 4.777681 4.699632 5.769614 5.420598 4.684294 5.755786 5.393823 1.787185 1.782703 0.000000 2.140183 5.837741 4.139981 4.784744 2.675381 2.799716 6.977034 6.676040 5.513945 4.704741 4.150562 1.101604 3.394541 5.335795 4.834071 5.516805 4.207202 2.101517 2.771158 3.213670 6.783692 7.480304 7.807205 7.177681 7.549360 6.227352 5.224188 6.525895 4.923258 4.442146 4.769551 5.782324 0.000000 2.181467 6.851295 4.602857 5.628453 3.333212 2.767962 7.735023 7.865295 6.692265 4.656744 4.141297 1.121053 2.820707 5.336609 5.227109 6.191143 5.292209 2.833090 3.882881 2.570995 7.348774 8.130675 8.660608 8.238155 8.789516 7.579720 6.217954 7.742584 6.316595 4.375732 4.347870 5.751390 1.802796 0.000000 2.109333 7.349112 5.507590 6.383570 3.997271 3.423367 8.378557 8.301650 6.830082 5.976102 4.557808 1.103961 2.586224 5.647064 6.004728 7.149421 5.912915 3.679749 4.069650 3.734152 8.032509 8.955148 9.167132 8.864600 9.110840 7.882646 6.352365 7.772996 6.269742 5.812365 5.756186 7.078866 1.778202 1.798124 0.000000 2.118823 7.917788 6.008085 7.186225 4.646936 3.423723 8.645437 9.134987 7.188187 6.515355 3.856567 2.652640 1.104157 4.600193 6.103208 8.033829 7.024277 4.848844 4.700470 3.774794 8.051184 9.342978 9.333164 9.790876 9.809538 8.928104 6.409967 8.005019 6.868831 6.709567 6.013058 7.541272 3.608148 3.166013 2.320696 0.000000 2.181651 7.672403 5.364381 6.753941 4.266747 2.809809 8.196259 8.994000 7.245063 5.483746 3.291689 2.765922 1.120137 4.101267 5.460024 7.431117 6.772042 4.465220 4.724443 2.629746 7.497762 8.741534 9.002310 9.490804 9.755119 8.937010 6.417406 8.152972 7.124495 5.704025 4.765680 6.459761 3.816694 2.691070 2.985777 1.801525 0.000000 2.125304 7.097276 5.199196 6.522380 4.137694 2.704379 7.554626 8.477785 6.379973 5.733878 2.477185 3.391175 1.101633 2.954441 5.006552 7.364935 6.629992 4.702962 4.260405 3.112260 6.813086 8.278027 8.193456 9.130359 9.076156 8.479534 5.437535 7.133705 6.325057 6.204726 5.140107 6.632412 4.232041 3.827817 3.596336 1.787988 1.800023 0.000000 4.561332 5.674701 4.557647 5.717318 4.549255 3.789851 5.416870 7.193560 5.052173 5.245273 2.307659 5.993706 4.533777 1.074592 3.646733 6.456138 6.359014 5.602060 4.602867 4.250701 4.435726 6.193701 5.782171 7.816423 7.501483 7.641336 3.960543 5.463171 5.620249 6.215445 4.820747 5.616385 6.381873 6.388318 6.633054 5.389040 4.946506 3.662145 0.000000 1.0771471 0.3238346 0.3095854 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= 188 188 188 188 188 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 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= 9045 NPrTT= 44325 LenC2= 8432 LenP2D= 27568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.95D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 189 189 189 189 189 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -563.832580957709 -563.963777783251 -0.131196825541 -564.221135306658 -0.257357523408 -564.222672675748 -0.001537369089 -564.224891075962 -0.002218400214 -564.225068291138 -0.000177215176 -564.225101806846 -0.000033515709 -564.225103638002 -0.000001831156 -564.224984294532 0.000119343470 -564.224984835401 -0.000000540869 -564.224984783800 0.000000051601 -564.224984854548 -0.000000070748 -564.224984861837 -0.000000007288 -564.224984862311 -0.000000000474 -564.224984862357 -0.000000000046 -564.224984862357 0.000000000001 -564.224984862 16 5.615772651598e+02 -3.214361995282e+03 1.135661944013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 939524096 MDV= 774765304 LenX= 774765304 LenY= 774728763 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76963715e-01 -2.36920200e-01 2.93053194e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010625025 -0.004191152 0.013426217 -0.005443217 -0.002501130 -0.003881354 -0.000649391 0.000031443 0.001226840 -0.003942058 -0.000427380 0.001466760 -0.003682224 0.003106574 -0.002081758 0.005048957 -0.011368821 -0.012175331 0.002314144 0.000037383 0.000335809 0.000934148 0.001962467 0.001153996 0.003329447 0.000920959 0.002358919 0.000648274 0.002349325 0.003569526 0.008632049 -0.039512445 -0.007194976 -0.007238073 0.004726990 -0.015082105 -0.004838246 0.004926543 -0.014587056 -0.004468724 0.018833572 0.005141762 0.002610692 -0.006667503 -0.005222373 -0.002121690 0.000079444 0.002196511 0.001761106 0.000193636 -0.003128435 -0.000875491 -0.001161638 0.002965539 0.002930125 0.000505670 0.004091955 0.001958314 0.002382284 -0.004942530 0.003251649 0.002477552 0.003789420 -0.004897363 -0.006518331 0.003098512 -0.004116551 0.006744051 -0.001819330 -0.003986762 -0.006459180 0.004261119 -0.004131479 0.007052651 -0.000480851 0.003252846 -0.002833968 -0.007341544 0.003733054 0.001702805 0.002991731 -0.005945000 0.006043244 -0.000545697 0.001864168 -0.003036231 -0.007451479 -0.000099616 -0.005985953 -0.005377804 0.006048352 -0.000598268 0.004769259 -0.005287057 -0.000306892 0.004360105 0.000859236 -0.001070228 0.000990070 0.003164493 -0.000382514 0.010749082 0.001724924 0.000037796 -0.000454547 0.001245510 -0.002639476 -0.001384227 0.002193296 -0.002159662 0.010019463 0.000537308 -0.000615684 0.002151071 -0.006944175 0.034322066 0.008037731 0.039512445 0.007074862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -564.234240811023 -564.234249106225 -0.000008295202 -564.234248965279 0.000000140946 -564.234249133545 -0.000000168265 -564.234249154480 -0.000000020936 -564.234249155071 -0.000000000591 -564.234249155099 -0.000000000028 -564.234249155105 -0.000000000006 -564.234249155 8 5.610039411665e+02 -3.189483068001e+03 1.123536729222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 939524096 MDV= 774765304 LenX= 774765304 LenY= 774728763 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= 18145 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 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 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-0.06303 0.06351 -0.05925 0.04479 0.06733 0.00375 0.03195 -0.13251 -0.00964 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15946 0.83081 0.83424 0.77042 0.90585 1.01614 1.06704 0.10027 0.16905 0.25634 1.17443 0.81408 0.72867 0.46627 0.84969 0.84848 0.84912 -0.00701 0.00071 -0.02675 1.17432 0.81407 0.72056 0.57736 0.84939 0.90624 0.85490 0.01408 0.07247 0.00643 1.17434 0.81409 0.72143 0.68048 0.87188 0.87036 0.90055 0.08107 0.15946 0.16798 1.17431 0.81406 0.72335 0.66840 0.84520 0.91869 0.88931 0.07498 0.22345 0.17841 1.17438 0.81401 0.73253 0.60808 0.85960 0.87132 0.86494 0.02963 0.08162 0.08136 1.17428 0.81427 0.72488 0.70001 0.90732 0.90667 0.88365 0.22170 0.21765 0.16831 1.17429 0.81423 0.72521 0.70446 0.88736 0.90895 0.89857 0.18563 0.22152 0.20389 1.17427 0.81426 0.72394 0.70665 0.90881 0.89082 0.90139 0.20131 0.19232 0.21303 1.17427 0.81427 0.72417 0.71430 0.91797 0.89051 0.89130 0.25599 0.19954 0.19340 1.17458 0.81383 0.76229 0.29620 0.79323 0.91796 0.81386 0.15342 -0.08124 0.12464 1.17429 0.81433 0.73372 0.69297 0.94470 0.81948 0.91332 0.22416 0.11896 0.20008 1.17429 0.81429 0.73302 0.69731 0.83083 0.93013 0.91522 0.13258 0.20428 0.20194 1.17451 0.81407 0.73696 0.58273 0.79728 0.93967 0.82431 0.25698 0.17707 0.24334 0.51725 0.26086 0.51446 0.29318 0.51507 0.28993 0.51579 0.27426 0.51346 0.23651 0.50715 0.29217 0.51245 0.27173 0.51141 0.28245 0.51095 0.28140 0.51131 0.28115 0.51099 0.27973 0.51131 0.27952 0.51210 0.25519 0.51095 0.28467 0.51158 0.28484 0.51083 0.28016 0.51318 0.26865 0.51133 0.27015 0.51601 0.24261 0.50816 0.30560 0.51299 0.26661 0.51347 0.26707 0.50891 0.30633 0.51208 0.23339 0.49945 0.22181 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.109617 0.302331 0.010182 -0.441655 -0.510184 -0.117487 -0.718715 -0.724116 -0.726781 -0.775728 0.231222 -0.636011 -0.633897 -0.546929 0.221893 0.192364 0.194997 0.209944 0.250032 0.200679 0.215824 0.206148 0.207646 0.207535 0.209289 0.209165 0.232705 0.204378 0.203586 0.209012 0.218175 0.218522 0.241380 0.186232 0.220398 0.219459 0.184756 0.254528 0.278738 0.00000 9.71942987e-02 -3.78704000e-01 1.36498103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2470 -0.9626 0.3469 1.0526 -87.1432 -86.9901 -91.6682 -3.1003 0.0704 3.0732 1.4573 1.6104 -3.0677 -3.1003 0.0704 3.0732 64.1235 34.2054 -41.8368 15.5040 -0.3771 -14.9472 12.9182 6.7822 -2.8811 6.4953 -3886.7983 -803.4909 -783.7026 15.5957 -144.0514 52.3067 18.6770 -104.8726 -18.9636 -799.5921 -800.9992 -251.9924 -23.1790 -21.2560 10.5207 0 -564.2342492 4.107E-9 1.071E-5 1.0834658,1.1973087,-2.2807745,-2.3050105,0.0523682,2.2848283 C01 [X(C13H25N1)] 0.0971943 -0.378704 0.1364981 @ 0.000003001 -0.000005863 -0.000021905 -0.000019250 0.000008416 0.000017647 -0.000012524 0.000002332 0.000008917 0.000017359 0.000009199 0.000001734 -0.000026025 -0.000008852 -0.000014074 0.000009597 0.000003860 0.000005751 0.000010774 -0.000007622 -0.000012347 0.000006527 -0.000004582 0.000016192 -0.000003674 -0.000006823 0.000010338 -0.000005485 0.000007809 -0.000015420 0.000016024 -0.000045622 -0.000023781 0.000004344 -0.000026612 -0.000007466 0.000003394 0.000009705 0.000008917 -0.000019026 0.000004659 0.000009956 0.000000123 0.000011016 -0.000002155 0.000006361 -0.000003126 0.000015222 -0.000002379 -0.000000470 -0.000011266 0.000012813 -0.000005299 -0.000001682 -0.000004176 0.000002577 0.000001598 0.000001508 -0.000002051 -0.000001540 0.000010257 0.000006942 0.000009989 -0.000000977 -0.000007384 0.000009589 -0.000004922 0.000008704 -0.000002001 -0.000006017 -0.000005270 0.000013832 -0.000006348 0.000010726 0.000005007 0.000000442 -0.000004806 -0.000004179 0.000007919 0.000001265 0.000009063 -0.000004566 0.000009528 -0.000001676 0.000001542 -0.000008285 -0.000007499 0.000002488 -0.000008411 0.000001281 0.000018241 0.000009194 0.000003967 -0.000003016 0.000003060 0.000007446 -0.000008891 0.000006319 0.000002600 -0.000005198 0.000001534 0.000000583 -0.000002514 0.000002745 -0.000010570 -0.000007290 -0.000004628 -0.000014149 -0.000001738 -0.000002323 -0.000003711 0.000001293 0.000000180 -0.000006991 0.000010009 0.000038262 0.000002784 170.14579999999995 AuxInfo=1/0/N:14,10,7,8,9,12,13,11,5,4,3,6,2,1/E:(3,4,5)(6,7)/CRV:1.2,8.2/rA:39NCCCCCCCCCC2CCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s2;s2;s2;s3;s6;s1;s1;s11;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000221567 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:14,10,7,8,9,12,13,11,5,4,3,6,2,1/E:(3,4,5)(6,7)/CRV:1.2,8.2/rA:39NCCCCCCCCCC2CCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s2;s2;s2;s3;s6;s1;s1;s11;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10956.inp" -scrdir="/scratch/" chk=000221567-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 000221567 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000451 0.000087 0.094234 0.027661 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.346076e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.7081155219 190 436 190 55 55 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 0 170.14579999999995 AuxInfo=1/0/N:14,10,7,8,9,12,13,11,5,4,3,6,2,1/E:(3,4,5)(6,7)/CRV:1.2,8.2/rA:39NCCCCCCCCCC2CCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s2;s2;s2;s3;s6;s1;s1;s11;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.907420 0.000000 3.943488 2.664410 0.000000 5.080827 1.564868 1.562340 0.000000 2.532957 3.577143 1.553637 2.560052 0.000000 1.502459 4.868609 2.629858 3.981955 1.559992 0.000000 6.700770 1.553155 3.195430 2.557725 4.445866 5.465928 0.000000 7.114308 1.553467 3.974888 2.522016 4.773367 6.202239 2.524545 0.000000 5.357749 1.552242 3.149084 2.577671 3.490032 4.576362 2.534655 2.526861 0.000000 4.564151 3.850983 1.549909 2.562516 2.565262 3.189835 4.050456 4.990979 4.628293 0.000000 2.451031 4.879147 3.010251 4.383086 2.492808 1.482713 5.147671 6.362674 4.407678 3.705567 0.000000 1.480240 6.429177 4.450136 5.382498 2.977784 2.481649 7.409666 7.432703 6.049908 4.873018 3.780842 0.000000 1.482820 7.154444 5.100978 6.387489 3.860383 2.474698 7.771675 8.451399 6.540694 5.536577 2.864964 2.434731 0.000000 3.550676 5.188882 3.736629 5.004573 3.551662 2.715298 5.161320 6.717504 4.619060 4.441664 1.233104 4.954294 3.675610 0.000000 4.177127 2.669022 1.107270 2.184784 2.166126 2.793978 2.774261 4.176290 2.935253 2.157695 2.583684 4.996171 5.145700 2.976420 0.000000 5.920956 2.168352 2.191442 1.109719 3.396702 4.743169 2.739171 2.718740 3.511683 2.522455 5.180417 6.111382 7.192635 5.778309 2.821755 0.000000 4.932877 2.183522 2.194583 1.110772 2.547015 4.101995 3.503823 2.671699 2.854150 3.162884 4.775312 4.982313 6.350655 5.555665 3.014136 1.772402 0.000000 2.790580 4.104056 2.163746 2.833865 1.106986 2.184723 5.120592 5.050982 4.202535 2.741887 3.438585 2.642353 4.179032 4.575588 3.065451 3.481695 2.478138 0.000000 2.697993 3.330849 2.194358 2.715721 1.105133 2.162794 4.398137 4.440723 2.831048 3.518842 2.782371 3.225607 4.073232 3.687039 2.567099 3.745094 2.526552 1.784049 0.000000 2.156851 5.439798 2.891176 4.353861 2.188237 1.124736 5.896898 6.763458 5.408479 2.857206 2.108394 2.758129 2.763848 3.223875 3.152990 4.896864 4.544904 2.489526 3.083316 0.000000 6.197785 2.215287 2.888005 2.837916 4.141456 4.888567 1.105626 3.506963 2.810330 3.675183 4.364572 7.057916 7.121985 4.243968 2.144511 3.132567 3.873068 4.961946 4.211390 5.270940 0.000000 7.341961 2.206095 3.544629 2.801875 4.965738 6.029234 1.106938 2.769914 3.508956 4.015958 5.833635 7.935081 8.427746 5.912115 3.305731 2.521241 3.771485 5.492167 5.094347 6.290707 1.789370 0.000000 7.466981 2.201308 4.210812 3.526663 5.336169 6.308168 1.106529 2.771992 2.770582 5.141765 5.843188 8.249467 8.499811 5.690654 3.689056 3.749837 4.352646 6.060027 5.127362 6.829502 1.784784 1.789281 0.000000 7.712936 2.208203 4.260118 2.757533 5.251692 6.701321 2.785635 1.107006 3.504583 4.964127 6.937079 7.939544 9.054732 7.325623 4.557816 2.486884 2.984542 5.408943 5.119598 7.107750 3.808228 2.571151 3.142261 0.000000 7.858717 2.206132 4.841122 3.503179 5.625539 6.974547 2.766665 1.106684 2.779497 5.920237 6.961126 8.283708 9.147039 7.159198 4.850408 3.730443 3.713005 6.009762 5.178355 7.607612 3.793946 3.107447 2.552891 1.789491 0.000000 6.941173 2.207850 4.245036 2.781594 4.724748 6.221715 3.502798 1.106891 2.778696 5.320295 6.572144 7.091291 8.347517 7.067074 4.633374 3.109661 2.463823 4.832049 4.275644 6.838379 4.381204 3.798613 3.789487 1.789459 1.789310 0.000000 4.667333 2.214921 2.849387 2.868613 3.067249 3.842484 2.799258 3.508537 1.105196 4.338746 3.432893 5.573510 5.711631 3.539315 2.364376 3.859641 3.289531 3.989329 2.467448 4.713171 2.621743 3.828831 3.127190 4.382033 3.797280 3.809408 0.000000 6.291641 2.197314 4.181608 3.538948 4.571337 5.561306 2.777858 2.758445 1.106809 5.616425 5.215699 7.050703 7.396609 5.221560 3.824343 4.345533 3.838817 5.303729 3.864225 6.420430 3.159443 3.790211 2.553362 3.783614 2.549624 3.108861 1.785740 0.000000 5.073289 2.207789 3.458135 2.827335 3.382032 4.554461 3.510827 2.786643 1.106881 4.965222 4.651723 5.582116 6.351909 5.060920 3.523390 3.829972 2.658413 3.906424 2.509485 5.461128 3.833223 4.377016 3.792401 3.807727 3.144221 2.579543 1.789538 1.787826 0.000000 4.761245 4.330117 2.203396 2.836169 2.837790 3.596506 4.770377 5.228383 5.175870 1.107932 4.446020 4.724996 5.817425 5.336550 3.091484 2.632424 3.102662 2.557585 3.808512 3.175599 4.581930 4.638400 5.872837 5.099236 6.254835 5.385844 5.033867 6.210444 5.324070 0.000000 4.259552 4.722255 2.216563 3.539511 2.837541 2.874833 4.797319 5.981852 5.292546 1.105761 3.296457 4.683679 4.978379 4.014671 2.512868 3.612518 4.109354 3.100739 3.875963 2.244807 4.207750 4.837798 5.844206 6.019221 6.863086 6.316123 4.797153 6.268276 5.643861 1.790489 0.000000 5.608780 3.857049 2.198326 2.792437 3.527947 4.182475 3.698713 4.905058 4.884873 1.105838 4.452630 5.976117 6.532145 4.970622 2.508470 2.400107 3.604810 3.764590 4.365494 3.855647 3.360917 3.410117 4.777681 4.699632 5.769614 5.420598 4.684293 5.755786 5.393823 1.787185 1.782702 0.000000 2.140183 5.837741 4.139981 4.784743 2.675381 2.799716 6.977033 6.676040 5.513945 4.704740 4.150561 1.101605 3.394541 5.335795 4.834071 5.516804 4.207201 2.101517 2.771157 3.213671 6.783691 7.480303 7.807205 7.177681 7.549359 6.227351 5.224187 6.525895 4.923257 4.442145 4.769551 5.782323 0.000000 2.181467 6.851296 4.602857 5.628453 3.333212 2.767962 7.735023 7.865295 6.692265 4.656744 4.141298 1.121053 2.820708 5.336610 5.227110 6.191144 5.292208 2.833090 3.882881 2.570996 7.348774 8.130675 8.660608 8.238156 8.789517 7.579720 6.217955 7.742584 6.316595 4.375731 4.347871 5.751390 1.802796 0.000000 2.109333 7.349113 5.507591 6.383570 3.997271 3.423368 8.378557 8.301650 6.830082 5.976103 4.557808 1.103961 2.586224 5.647064 6.004728 7.149421 5.912915 3.679750 4.069650 3.734152 8.032509 8.955148 9.167133 8.864601 9.110840 7.882646 6.352365 7.772996 6.269742 5.812365 5.756187 7.078866 1.778203 1.798124 0.000000 2.118823 7.917789 6.008085 7.186225 4.646936 3.423723 8.645437 9.134987 7.188187 6.515355 3.856568 2.652640 1.104157 4.600193 6.103208 8.033829 7.024276 4.848844 4.700470 3.774793 8.051184 9.342978 9.333164 9.790876 9.809538 8.928104 6.409967 8.005018 6.868831 6.709566 6.013059 7.541271 3.608147 3.166013 2.320695 0.000000 2.181651 7.672403 5.364381 6.753941 4.266746 2.809809 8.196259 8.994000 7.245063 5.483746 3.291689 2.765921 1.120136 4.101266 5.460024 7.431116 6.772042 4.465220 4.724443 2.629746 7.497762 8.741534 9.002310 9.490805 9.755119 8.937010 6.417406 8.152972 7.124495 5.704025 4.765681 6.459760 3.816694 2.691070 2.985776 1.801525 0.000000 2.125304 7.097276 5.199196 6.522380 4.137694 2.704379 7.554627 8.477785 6.379973 5.733878 2.477186 3.391175 1.101633 2.954440 5.006552 7.364935 6.629992 4.702962 4.260405 3.112259 6.813086 8.278028 8.193456 9.130359 9.076156 8.479534 5.437535 7.133704 6.325057 6.204725 5.140107 6.632411 4.232041 3.827818 3.596335 1.787988 1.800023 0.000000 4.561332 5.674702 4.557647 5.717319 4.549255 3.789851 5.416871 7.193560 5.052173 5.245273 2.307659 5.993706 4.533776 1.074592 3.646732 6.456138 6.359014 5.602060 4.602867 4.250700 4.435727 6.193701 5.782172 7.816424 7.501484 7.641336 3.960544 5.463171 5.620250 6.215444 4.820747 5.616384 6.381872 6.388318 6.633054 5.389040 4.946505 3.662145 0.000000 C13H25N 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 0 170.14579999999995 AuxInfo=1/0/N:14,10,7,8,9,12,13,11,5,4,3,6,2,1/E:(3,4,5)(6,7)/CRV:1.2,8.2/rA:39NCCCCCCCCCC2CCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s2;s2;s2;s3;s6;s1;s1;s11;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0771471 0.3238346 0.3095853 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= 9045 NPrTT= 44325 LenC2= 8432 LenP2D= 27568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.95D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 189 189 189 189 189 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -563.861335048325 -563.983661255233 -0.122326206907 -564.230226393789 -0.246565138556 -564.229598988212 0.000627405576 -564.232479348058 -0.002880359846 -564.234175712583 -0.001696364525 -564.234205316765 -0.000029604182 -564.234207272797 -0.000001956032 -564.234212381134 -0.000005108337 -564.234212675181 -0.000000294047 -564.234212663842 0.000000011339 -564.234212682636 -0.000000018794 -564.234212687717 -0.000000005081 -564.234212687890 -0.000000000173 -564.234212687900 -0.000000000010 -564.234212688 15 5.610040708502e+02 -3.189482813908e+03 1.123536414848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242957. IVT= 129532 IEndB= 129532 NGot= 939524096 MDV= 774764980 LenX= 774764980 LenY= 774728439 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= 18145 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168124652. 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= 18145 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= 7.43D-15 1.00D-09 XBig12= 1.78D+02 5.49D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 7.43D-15 1.00D-09 XBig12= 3.95D+01 9.24D-01. 117 vectors produced by pass 2 Test12= 7.43D-15 1.00D-09 XBig12= 2.03D-01 4.62D-02. 117 vectors produced by pass 3 Test12= 7.43D-15 1.00D-09 XBig12= 3.76D-05 4.02D-04. 46 vectors produced by pass 4 Test12= 7.43D-15 1.00D-09 XBig12= 1.95D-09 2.83D-06. 3 vectors produced by pass 5 Test12= 7.43D-15 1.00D-09 XBig12= 4.21D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 517 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.942 -3.731 149.615 -1.727 -0.158 124.277 217.144 -12.748 270.804 -3.196 -1.076 201.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2454.200S Mon Dec 4 20:10:38 2017 -13.99182 -9.94980 -9.91035 -9.90931 -9.90454 -9.90337 -9.90014 -9.89346 -9.89062 -9.88008 -9.87673 -9.87361 -9.87277 -9.87054 -0.83830 -0.74445 -0.71917 -0.68708 -0.64891 -0.63168 -0.60635 -0.60556 -0.60128 -0.58393 -0.53667 -0.50592 -0.46953 -0.46581 -0.43402 -0.42938 -0.41560 -0.39949 -0.38754 -0.38260 -0.37661 -0.36257 -0.35760 -0.35301 -0.34272 -0.33648 -0.33114 -0.32573 -0.32082 -0.31561 -0.30851 -0.30641 -0.29473 -0.28481 -0.27816 -0.26560 -0.25901 -0.25553 -0.23884 -0.23239 -0.16205 0.00051 0.01084 0.07561 0.08362 0.09266 0.09462 0.10239 0.10611 0.11079 0.11326 0.11825 0.12280 0.12786 0.13263 0.13925 0.14381 0.14612 0.15716 0.15799 0.16223 0.16606 0.17006 0.17364 0.17561 0.18152 0.18445 0.18706 0.19714 0.20370 0.20845 0.21303 0.21374 0.22060 0.23443 0.24073 0.24232 0.24829 0.25415 0.26377 0.27064 0.27672 0.28492 0.29011 0.29052 0.30194 0.31057 0.32598 0.32873 0.33621 0.35564 0.36152 0.36526 0.36692 0.37082 0.37298 0.37711 0.38036 0.39565 0.39774 0.41051 0.42504 0.43404 0.43979 0.44987 0.47563 0.50234 0.51077 0.51582 0.52978 0.54595 0.54797 0.55252 0.57120 0.58454 0.60316 0.63202 0.65893 0.70260 0.70856 0.76497 0.81712 0.84267 0.85515 0.87787 0.88292 0.91108 0.92635 0.95325 0.96310 0.97007 0.98234 1.01277 1.01823 1.03371 1.04677 1.06086 1.07195 1.07876 1.09128 1.10324 1.11807 1.12167 1.13543 1.13705 1.15741 1.15926 1.16624 1.19314 1.21056 1.22239 1.26956 1.28661 1.29014 1.30732 1.31156 1.33754 1.34896 1.36691 1.43339 1.49421 1.60265 22.40947 22.50024 22.55491 22.57271 22.60359 22.64814 22.65295 22.65752 22.66700 22.68261 22.70913 22.72157 22.76960 31.55268 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.109532 0.303258 0.010288 -0.442155 -0.510192 -0.117657 -0.719040 -0.724131 -0.726928 -0.775677 0.231272 -0.636011 -0.633966 -0.546936 0.221856 0.192388 0.195052 0.209979 0.249992 0.200679 0.215833 0.206167 0.207673 0.207489 0.209280 0.209130 0.232647 0.204411 0.203580 0.209018 0.218163 0.218499 0.241368 0.186251 0.220413 0.219465 0.184760 0.254546 0.278767 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 N C C C C C C C C C C C C C -0.109532 0.303258 0.232144 -0.054715 -0.050221 0.083022 -0.089367 -0.098232 -0.086290 -0.129997 0.231272 0.012021 0.024806 -0.268169 0.00000 1.16598504e-01 -2.77110509e-01 2.85158928e-01 1.60941967e+02 -3.73070484e+00 1.49614743e+02 -1.72740197e+00 -1.57862344e-01 1.24277041e+02 -28.6932 -14.4540 -0.0005 -0.0003 0.0001 9.6661 19.7125 28.8255 45.8796 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 8.3718 27.6448 44.9153 54.1322 81.1486 127.2486 153.6650 162.5444 186.9355 202.0401 223.9541 234.2198 239.9288 252.0919 254.0612 257.4824 287.7211 300.8331 321.1737 346.8867 353.9992 389.0710 400.9475 427.3670 438.0955 461.6287 510.5575 536.1859 567.0534 627.7049 654.5432 727.1675 779.6529 836.9433 855.5905 875.8486 896.3896 920.4215 924.3630 933.2120 934.4762 972.0475 1005.6740 1012.3069 1020.9737 1029.8321 1049.6617 1089.2531 1091.0180 1094.3580 1125.8128 1139.0092 1177.4466 1197.4855 1210.3046 1231.4506 1235.4665 1249.5110 1269.8246 1290.0222 1297.5437 1312.0578 1321.0423 1342.5486 1345.4700 1371.2084 1374.7535 1385.8557 1400.2063 1416.6906 1442.0674 1455.8408 1457.5223 1459.6276 1464.1943 1465.5625 1468.8785 1470.9499 1475.3923 1479.3829 1481.8607 1483.6690 1486.1032 1487.6002 1494.6338 2131.7819 2801.7190 2843.7521 2861.7671 2948.0339 2959.8791 2962.9049 2964.8461 2969.9622 2989.9646 2998.3336 3006.6801 3035.8749 3039.8084 3053.7190 3056.8616 3057.1282 3059.1321 3063.3356 3064.7105 3065.6783 3067.1119 3069.4482 3095.1989 3100.7356 3426.0683 3.2673 3.0026 2.9613 2.9127 2.8732 2.9863 2.7434 2.6223 1.1174 1.4691 1.4265 1.3473 1.0921 1.6353 1.4894 1.2300 2.0576 2.4753 2.8545 2.3301 2.1339 2.1715 2.2294 2.3975 2.5983 2.6688 2.7486 3.5566 3.1429 1.2185 1.2483 3.2501 2.9848 2.4557 2.6016 1.8777 2.2807 1.6501 1.6285 1.2281 1.5118 1.8595 1.5689 1.4531 2.0348 1.5264 2.4528 1.9315 2.0283 1.3784 1.5661 1.7189 1.4933 2.2360 2.4502 2.0441 2.0813 2.7175 1.5267 1.3875 1.3181 1.4905 1.2979 1.4370 1.4339 1.2116 1.2174 1.2060 1.2137 1.1378 1.1707 1.0685 1.0520 1.0636 1.0519 1.0543 1.0547 1.0506 1.0557 1.0489 1.0527 1.0537 1.0624 1.0506 1.0613 6.0476 1.0781 1.0579 1.0571 1.0594 1.0349 1.0350 1.0363 1.0368 1.0683 1.0825 1.0924 1.0733 1.0717 1.1003 1.0998 1.0996 1.0991 1.0989 1.0990 1.0991 1.0994 1.0988 1.0996 1.0997 1.1583 0.0001 0.0014 0.0035 0.0050 0.0111 0.0285 0.0382 0.0408 0.0230 0.0353 0.0422 0.0435 0.0370 0.0612 0.0566 0.0480 0.1004 0.1320 0.1735 0.1652 0.1576 0.1937 0.2112 0.2580 0.2938 0.3351 0.4221 0.6024 0.5954 0.2829 0.3151 1.0125 1.0690 1.0135 1.1221 0.8486 1.0797 0.8236 0.8198 0.6302 0.7778 1.0352 0.9349 0.8773 1.2497 0.9538 1.5922 1.3502 1.4225 0.9726 1.1695 1.3139 1.2198 1.8891 2.1147 1.8264 1.8718 2.4998 1.4504 1.3604 1.3075 1.5118 1.3345 1.5260 1.5294 1.3422 1.3557 1.3647 1.4020 1.3454 1.4344 1.3343 1.3167 1.3351 1.3287 1.3342 1.3408 1.3393 1.3540 1.3525 1.3619 1.3667 1.3825 1.3698 1.3969 16.1926 4.9863 5.0404 5.1005 5.4249 5.3421 5.3533 5.3673 5.3880 5.6268 5.7336 5.8183 5.8283 5.8345 6.0453 6.0549 6.0550 6.0600 6.0755 6.0817 6.0864 6.0933 6.0994 6.2068 6.2293 8.0107 0.2239 0.0743 0.1774 0.6453 0.2116 0.4231 0.1041 0.4192 0.0465 1.5315 0.0858 1.6436 0.3327 1.6282 0.5518 0.0707 0.4146 0.6371 3.1458 0.1395 0.2945 0.0217 0.5110 1.5055 0.6599 2.0314 1.2021 0.6960 2.0677 78.2775 65.2161 1.8740 4.5695 6.7127 15.8934 1.9337 0.3820 3.1317 0.4801 0.5121 8.2905 20.4942 11.1516 0.9821 32.4063 12.5655 0.0778 0.7889 5.5014 3.8841 3.1062 3.0628 7.7612 24.0101 3.1953 5.1210 0.9100 18.3580 1.4710 4.7063 6.3737 13.1428 10.6154 10.0933 4.7956 20.8142 26.7885 16.3853 15.2528 1.2339 9.9988 2.2534 0.4201 1.8223 2.8120 13.3613 8.1709 3.2282 1.6248 9.1543 24.5250 12.1961 14.1564 25.9570 18.2063 1.5269 59.9981 72.2667 189.5872 27.1590 44.6199 40.5912 43.4343 9.4166 6.7395 20.4599 35.7156 29.6941 55.3282 2.3186 5.6112 3.7795 48.0112 32.8741 42.6539 109.9700 104.7168 35.2479 31.1059 24.7698 57.4115 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.03 0.03 0.01 0.04 0.03 0.00 -0.06 0.01 0.00 -0.02 -0.03 0.00 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 -0.04 0.12 0.02 0.08 -0.07 0.03 0.16 0.09 -0.01 -0.13 -0.01 -0.05 0.00 -0.13 0.08 -0.02 0.18 -0.02 0.04 -0.03 -0.08 -0.01 -0.22 0.01 -0.05 0.06 0.00 -0.08 -0.06 0.00 0.02 -0.09 0.03 -0.02 -0.01 -0.01 -0.03 0.00 -0.04 0.09 0.00 -0.02 -0.09 0.22 -0.05 -0.12 0.06 0.01 0.02 0.16 0.03 -0.02 -0.12 0.02 0.12 -0.01 0.04 0.15 -0.16 0.02 0.13 0.16 0.04 0.20 0.13 0.04 0.21 0.03 -0.04 -0.14 -0.06 0.00 -0.17 0.02 0.00 -0.13 0.00 0.11 -0.09 0.23 0.09 0.10 0.23 0.10 -0.05 0.22 0.00 -0.01 0.01 -0.02 0.15 -0.01 -0.06 0.02 -0.14 -0.11 -0.02 -0.30 -0.03 0.03 -0.01 0.05 0.03 -0.02 0.00 -0.07 0.07 -0.03 0.00 0.05 -0.01 -0.04 0.03 -0.03 0.00 0.01 0.15 0.14 -0.10 -0.02 0.09 0.05 0.09 -0.12 -0.06 0.01 -0.18 0.04 -0.07 -0.01 0.00 0.02 0.04 0.01 -0.06 0.08 -0.05 -0.11 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