Gaussian 09 GINC-KIMIK2073 CBGUSER 000066547 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:10,11,4,5,15,14,12,13,9,8,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32NC3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s3;s6;s4;s5;s7s9;s6;s8;s13s14;s4;s4;s5;s5;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23090.inp" -scrdir="/scratch/" chk=000066547.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066547 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 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 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 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 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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 2 4 5 3 7 6 8 10 16 17 11 18 19 9 13 12 20 14 21 12 22 23 24 25 26 27 28 29 15 30 15 31 32 1.4166 1.4463 1.4464 1.4044 1.3953 1.4152 1.4044 1.5166 1.0967 1.0962 1.5167 1.0963 1.097 1.4044 1.4044 1.3918 1.0866 1.3951 1.0873 1.3953 1.088 1.0923 1.0942 1.0954 1.0937 1.0928 1.0953 1.0862 1.3952 1.0881 1.3917 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 6 1 1 1 10 10 16 1 1 1 11 11 18 3 3 9 2 2 12 3 3 14 6 6 12 4 4 4 23 23 24 5 5 5 26 26 27 7 7 9 6 6 15 8 8 15 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 4 5 5 3 7 7 6 8 8 10 16 17 16 17 17 11 18 19 18 19 19 9 13 13 12 20 20 14 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 29 15 30 30 15 31 31 14 32 32 120.2146 120.2078 119.5744 121.5776 117.7289 120.6935 119.2627 121.4638 119.2735 110.1371 110.8082 110.7618 109.7653 109.0403 106.2418 110.1402 110.8419 110.7302 109.4337 109.4801 106.128 119.2863 119.2755 121.4382 120.0371 121.1758 118.7871 120.6823 121.7788 117.5389 120.6799 120.544 118.7761 112.5333 111.7848 109.6674 108.0809 107.4872 107.0481 112.1622 111.898 109.6647 108.3274 107.3823 107.1833 120.0405 120.0235 119.936 120.6815 120.5348 118.7838 120.048 119.9577 119.9943 120.0392 119.9507 120.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 2 2 2 5 5 5 2 2 2 4 4 4 1 1 7 7 1 1 3 3 2 2 8 8 2 2 6 6 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 3 3 13 13 3 3 9 9 2 2 20 20 3 3 21 21 6 6 22 22 6 6 30 30 8 8 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 3 7 3 7 10 16 17 10 16 17 11 18 19 11 18 19 6 8 6 8 12 20 12 20 9 13 9 13 14 21 14 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 22 12 22 15 30 15 30 9 29 9 29 15 31 15 31 7 29 7 29 14 32 14 32 13 32 13 32 -90.0101 90.0048 89.3337 -90.6515 -80.907 40.7389 158.3881 99.7451 -138.609 -20.9598 89.1053 -149.6417 -32.1324 -91.5468 29.7062 147.2156 179.9996 0.0064 -0.0158 179.9911 -179.9795 0.0026 0.0353 -179.9826 -0.0074 -179.9905 179.9859 0.0028 -179.9946 -0.0155 0.0123 179.9913 -56.6488 65.1995 -176.2376 -178.9128 -57.0645 61.4985 65.0844 -173.0674 -54.5044 -58.7192 63.2633 -177.9361 179.1908 -58.8268 59.9739 63.262 -174.7555 -55.9549 0.0113 -179.9884 179.994 -0.0057 -0.0176 179.9951 179.9997 0.0124 -0.0313 179.981 179.9862 -0.0016 -0.0127 179.9898 -179.9927 0.0099 0.008 179.9958 -179.9923 -0.0046 0.0174 -179.9886 -179.9951 -0.0011 -0.0021 -179.9961 179.9953 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7310 LenP2D= 24752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.79D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00372 0.00602 0.00890 0.00958 0.01482 0.02007 0.02013 0.02051 0.02070 0.02093 0.02101 0.02102 0.02139 0.02166 0.02175 0.02181 0.02184 0.02199 0.02309 0.03609 0.04162 0.04554 0.05477 0.05543 0.05596 0.05738 0.05802 0.05853 0.09840 0.10524 0.13190 0.13590 0.15178 0.15775 0.15923 0.15949 0.15983 0.15993 0.15994 0.16009 0.16052 0.16131 0.16261 0.16365 0.16635 0.21938 0.21994 0.22074 0.22622 0.23019 0.23497 0.23887 0.24509 0.24908 0.28220 0.30229 0.32235 0.32878 0.34046 0.34092 0.34159 0.34211 0.34423 0.34458 0.34532 0.34665 0.34693 0.34966 0.35044 0.35086 0.35256 0.35261 0.35346 0.35463 0.36148 0.38419 0.39886 0.41606 0.41613 0.42707 0.43611 0.44176 0.45430 0.45789 0.46167 0.46417 0.47185 0.51205 0.55737 RFO step: Lambda=-9.54600778D-08. 1 2 3 0.00138268 0.00000121 0.00000000 0.00000087 0.00000010 0.00000010 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 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 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 2.69268 2.80058 2.81493 2.75259 2.66501 2.74260 2.71098 2.93355 2.08789 2.09759 2.92727 2.09121 2.08676 2.70948 2.71308 2.69380 2.06750 2.64150 2.06716 2.63753 2.07112 2.08730 2.08636 2.09106 2.08720 2.08522 2.09100 2.07130 2.63793 2.07287 2.70223 2.07068 2.07065 2.08423 2.08044 2.02649 2.09792 2.12081 2.06411 2.08123 2.13929 2.06104 2.05305 1.87229 1.87522 1.91341 1.88218 1.85847 2.00052 1.86637 1.92471 1.92252 1.88354 1.86159 2.09231 2.07838 2.11157 2.12290 2.08791 2.07121 2.11826 2.07105 2.09212 2.09026 2.08167 2.11102 1.94491 1.95835 1.90999 1.88419 1.87616 1.88754 1.92663 1.95470 1.92016 1.88454 1.88455 1.89137 2.10792 2.07615 2.09831 2.11523 2.06731 2.10043 2.09937 2.09444 2.08919 2.08936 2.10092 2.09237 -2.56136 0.55138 1.04499 -2.12545 -1.65863 0.50643 2.49875 1.03213 -3.08599 -1.09367 1.01708 -3.12998 -1.11246 -1.67471 0.46142 2.47893 -3.03878 0.16531 0.13074 -2.94836 3.09342 0.00443 -0.07649 3.11771 -0.08700 3.10048 2.99490 -0.10081 -3.12409 0.08110 0.07932 -2.99868 -1.09567 1.01961 3.11491 3.04322 -1.12467 0.97062 1.02656 -3.14134 -1.04605 -1.06671 1.03373 3.13838 3.11108 -1.07167 1.03298 1.08509 -3.09766 -0.99301 -0.01482 -3.13297 3.08001 -0.03815 0.04773 -3.11611 -3.04747 0.07188 -0.02583 -3.12430 3.06365 -0.03482 -0.00223 -3.12289 3.07502 -0.04565 0.07219 -3.11307 -3.09324 0.00469 0.03040 3.13664 -3.08853 0.01771 -0.05403 3.12274 3.06669 -0.03972 -0.00002 -0.00006 -0.00002 -0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00005 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00004 0.00006 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00007 0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00009 0.00014 0.00001 0.00008 0.00008 -0.00005 0.00005 -0.00001 0.00000 -0.00012 -0.00004 0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00007 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00005 0.00000 -0.00006 0.00000 0.00000 0.00008 -0.00004 -0.00013 0.00008 -0.00004 -0.00003 0.00002 0.00003 -0.00004 -0.00002 0.00012 0.00011 -0.00007 -0.00016 0.00002 -0.00007 -0.00008 0.00003 0.00002 0.00010 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00013 -0.00015 0.00002 0.00004 -0.00006 -0.00005 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00014 -0.00004 -0.00007 -0.00010 0.00001 0.00005 -0.00006 0.00001 0.00007 -0.00007 0.00000 -0.00008 0.00008 -0.00001 -0.00006 0.00007 -0.00043 -0.00024 -0.00020 0.00000 -0.00004 -0.00004 0.00010 -0.00024 -0.00025 -0.00011 -0.00039 -0.00047 -0.00050 -0.00022 -0.00029 -0.00032 0.00013 0.00007 -0.00006 -0.00013 -0.00008 -0.00004 0.00011 0.00015 -0.00002 -0.00006 0.00004 0.00001 0.00007 -0.00001 0.00000 -0.00008 0.00109 0.00110 0.00113 0.00100 0.00100 0.00104 0.00109 0.00110 0.00113 0.00016 0.00015 0.00013 0.00030 0.00029 0.00027 0.00022 0.00021 0.00019 0.00005 -0.00001 0.00008 0.00003 -0.00001 0.00004 -0.00004 0.00001 -0.00009 0.00001 -0.00013 -0.00003 -0.00001 -0.00005 0.00008 0.00004 0.00000 -0.00009 0.00006 -0.00003 0.00001 0.00002 -0.00005 -0.00003 0.00000 -0.00001 0.00004 0.00003 -0.00006 -0.00011 0.00002 -0.00004 0.00005 0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00005 -0.00001 -0.00004 -0.00007 -0.00005 -0.00010 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00006 -0.00002 -0.00001 0.00002 -0.00002 -0.00008 -0.00001 -0.00001 -0.00009 -0.00001 0.00009 0.00019 -0.00013 -0.00007 0.00001 0.00000 -0.00001 -0.00022 -0.00001 0.00008 0.00000 0.00021 -0.00005 -0.00011 0.00012 0.00009 0.00007 -0.00006 -0.00011 0.00001 0.00000 -0.00002 0.00005 0.00004 -0.00008 0.00000 0.00014 -0.00015 -0.00001 0.00003 -0.00003 -0.00009 -0.00021 0.00020 0.00005 -0.00001 0.00006 0.00004 -0.00018 0.00015 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00006 -0.00007 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00023 -0.00068 -0.00022 -0.00068 0.00073 0.00057 0.00055 0.00071 0.00055 0.00052 -0.00157 -0.00147 -0.00148 -0.00152 -0.00142 -0.00144 -0.00021 -0.00014 0.00023 0.00030 0.00011 -0.00001 -0.00033 -0.00045 0.00000 0.00002 -0.00006 -0.00004 -0.00002 0.00003 0.00005 0.00010 0.00036 0.00023 0.00030 0.00054 0.00040 0.00048 0.00048 0.00034 0.00042 -0.00037 -0.00045 -0.00044 -0.00050 -0.00058 -0.00057 -0.00037 -0.00046 -0.00045 -0.00015 0.00017 -0.00017 0.00015 0.00004 -0.00010 0.00006 -0.00008 0.00019 -0.00004 0.00031 0.00009 -0.00006 -0.00004 -0.00009 -0.00007 0.00006 0.00029 -0.00027 -0.00004 -0.00005 -0.00013 0.00010 0.00001 0.00005 0.00014 0.00003 0.00012 -0.00013 -0.00020 0.00016 -0.00002 0.00013 0.00009 -0.00009 0.00004 -0.00001 -0.00004 -0.00017 -0.00005 -0.00003 -0.00009 -0.00010 -0.00011 -0.00002 0.00010 -0.00004 0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00007 -0.00002 -0.00014 -0.00001 0.00000 -0.00002 -0.00005 -0.00003 0.00027 -0.00017 -0.00010 0.00003 0.00002 -0.00005 -0.00024 0.00011 0.00019 -0.00006 0.00005 -0.00003 -0.00018 0.00003 0.00011 0.00009 0.00004 -0.00010 0.00000 0.00002 -0.00001 0.00006 0.00002 -0.00008 0.00003 0.00027 -0.00030 0.00000 0.00007 -0.00008 -0.00014 -0.00014 0.00019 0.00005 -0.00001 0.00005 0.00009 -0.00017 0.00029 -0.00003 -0.00011 -0.00008 -0.00001 0.00007 -0.00006 0.00001 0.00013 -0.00014 0.00000 -0.00009 0.00009 0.00000 -0.00010 0.00010 -0.00066 -0.00092 -0.00042 -0.00068 0.00070 0.00053 0.00065 0.00046 0.00030 0.00041 -0.00196 -0.00194 -0.00198 -0.00174 -0.00171 -0.00175 -0.00008 -0.00008 0.00017 0.00017 0.00003 -0.00005 -0.00021 -0.00030 -0.00002 -0.00003 -0.00002 -0.00003 0.00005 0.00002 0.00005 0.00001 0.00145 0.00132 0.00143 0.00154 0.00141 0.00152 0.00157 0.00144 0.00155 -0.00021 -0.00030 -0.00032 -0.00020 -0.00029 -0.00030 -0.00015 -0.00025 -0.00026 -0.00010 0.00016 -0.00009 0.00018 0.00003 -0.00006 0.00002 -0.00007 0.00010 -0.00003 0.00019 0.00005 -0.00006 -0.00009 -0.00001 -0.00003 0.00006 0.00020 -0.00021 -0.00007 -0.00004 -0.00011 0.00005 -0.00002 0.00006 0.00013 0.00008 0.00015 2.69254 2.80038 2.81509 2.75256 2.66514 2.74269 2.71089 2.93359 2.08788 2.09755 2.92710 2.09116 2.08673 2.70939 2.71298 2.69369 2.06748 2.64160 2.06713 2.63757 2.07112 2.08727 2.08635 2.09104 2.08717 2.08519 2.09101 2.07129 2.63800 2.07286 2.70209 2.07067 2.07065 2.08422 2.08039 2.02646 2.09819 2.12063 2.06401 2.08126 2.13931 2.06099 2.05280 1.87241 1.87541 1.91335 1.88223 1.85844 2.00034 1.86640 1.92482 1.92261 1.88359 1.86149 2.09230 2.07840 2.11155 2.12296 2.08793 2.07114 2.11829 2.07132 2.09183 2.09026 2.08174 2.11093 1.94477 1.95821 1.91019 1.88424 1.87614 1.88759 1.92672 1.95453 1.92044 1.88451 1.88444 1.89129 2.10791 2.07621 2.09826 2.11524 2.06744 2.10029 2.09937 2.09435 2.08928 2.08935 2.10082 2.09247 -2.56202 0.55047 1.04457 -2.12613 -1.65793 0.50696 2.49940 1.03260 -3.08569 -1.09326 1.01512 -3.13191 -1.11444 -1.67645 0.45970 2.47718 -3.03886 0.16523 0.13091 -2.94819 3.09345 0.00437 -0.07670 3.11741 -0.08702 3.10044 2.99488 -0.10084 -3.12404 0.08112 0.07936 -2.99867 -1.09422 1.02094 3.11634 3.04476 -1.12327 0.97213 1.02813 -3.13990 -1.04450 -1.06692 1.03342 3.13806 3.11088 -1.07196 1.03268 1.08493 -3.09791 -0.99327 -0.01492 -3.13281 3.07992 -0.03797 0.04776 -3.11618 -3.04745 0.07181 -0.02573 -3.12434 3.06384 -0.03477 -0.00229 -3.12298 3.07501 -0.04568 0.07225 -3.11287 -3.09344 0.00462 0.03036 3.13653 -3.08848 0.01769 -0.05398 3.12287 3.06677 -0.03957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.006897 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.750283e-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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 2 4 5 3 7 6 8 10 16 17 11 18 19 9 13 12 20 14 21 12 22 23 24 25 26 27 28 29 15 30 15 31 32 1.4249 1.482 1.4896 1.4566 1.4103 1.4513 1.4346 1.5524 1.1049 1.11 1.549 1.1066 1.1043 1.4338 1.4357 1.4255 1.0941 1.3978 1.0939 1.3957 1.096 1.1046 1.1041 1.1065 1.1045 1.1035 1.1065 1.0961 1.3959 1.0969 1.43 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 6 1 1 1 10 10 16 1 1 1 11 11 18 3 3 9 2 2 12 3 3 14 6 6 12 4 4 4 23 23 24 5 5 5 26 26 27 7 7 9 6 6 15 8 8 15 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 4 5 5 3 7 7 6 8 8 10 16 17 16 17 17 11 18 19 18 19 19 9 13 13 12 20 20 14 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 29 15 30 30 15 31 31 14 32 32 119.4178 119.2002 116.1095 120.2018 121.5133 118.265 119.2456 122.5722 118.089 117.631 107.2744 107.4424 109.6303 107.8408 106.4825 114.6213 106.935 110.2777 110.1522 107.9191 106.661 119.8803 119.0825 120.9839 121.6333 119.6282 118.6717 121.3675 118.6627 119.8697 119.7628 119.2708 120.9524 111.435 112.2052 109.4345 107.9559 107.4959 108.1481 110.3875 111.9959 110.0169 107.9764 107.9769 108.3675 120.7747 118.9544 120.2246 121.1937 118.4479 120.3461 120.285 120.0026 119.7016 119.7114 120.3736 119.8841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 5 2 2 2 5 5 5 2 2 2 4 4 4 1 1 7 7 1 1 3 3 2 2 8 8 2 2 6 6 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 3 3 13 13 3 3 9 9 2 2 20 20 3 3 21 21 6 6 22 22 6 6 30 30 8 8 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 3 7 3 7 10 16 17 10 16 17 11 18 19 11 18 19 6 8 6 8 12 20 12 20 9 13 9 13 14 21 14 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 22 12 22 15 30 15 30 9 29 9 29 15 31 15 31 7 29 7 29 14 32 14 32 13 32 13 -146.7551 31.5918 59.8738 -121.7793 -95.0323 29.0163 143.1679 59.1369 -176.8144 -62.6628 58.2746 -179.3344 -63.7394 -95.9537 26.4372 142.0323 -174.1093 9.4716 7.4908 -168.9283 177.2398 0.2536 -4.3823 178.6315 -4.9845 177.6441 171.5951 -5.7763 -178.997 4.6465 4.5445 -171.8119 -62.7774 58.4196 178.471 174.3639 -64.4391 55.6123 58.8173 -179.9858 -59.9344 -61.1178 59.2283 179.8159 178.2519 -61.402 59.1857 62.1708 -177.4831 -56.8954 -0.8489 -179.5062 176.4715 -2.1858 2.7345 -178.5402 -174.6069 4.1184 -1.4799 -179.0095 175.5343 -1.9952 -0.1277 -178.9285 176.1854 -2.6154 4.1362 -178.3656 -177.2295 0.2687 1.7418 179.716 -176.9595 1.0147 -3.0958 178.92 175.7086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:10,11,4,5,15,14,12,13,9,8,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32NC3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s3;s6;s4;s5;s7s9;s6;s8;s13s14;s4;s4;s5;s5;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.416578 0.000000 2.462239 1.404407 0.000000 1.446299 2.482044 3.359692 0.000000 1.446364 2.482017 3.354388 2.499730 0.000000 3.743662 2.432777 1.415247 4.615010 4.611304 0.000000 2.406865 1.395327 2.433073 3.300329 3.305562 2.808654 0.000000 2.879246 2.450219 1.404377 3.548014 3.537889 2.432885 3.724223 0.000000 4.204558 2.788743 2.433074 5.088011 5.088349 1.404412 2.414195 3.712210 0.000000 2.429450 3.188177 4.330894 1.516624 3.378004 5.366545 3.392901 4.846718 5.473225 0.000000 2.429589 3.265166 4.416430 3.301791 1.516673 5.481211 3.498591 4.900037 5.606320 3.547222 0.000000 3.689737 2.414159 2.808873 4.553745 4.557915 2.432907 1.391782 4.213177 1.395320 4.624721 4.754653 0.000000 4.894920 3.712051 2.432929 5.684583 5.678541 1.404399 4.212984 2.788722 2.449936 6.578789 6.691581 3.723933 0.000000 4.274319 3.723948 2.432736 4.863735 4.852695 2.808518 4.865750 1.395126 4.212861 6.162343 6.224850 5.060816 2.414031 0.000000 5.107902 4.212948 2.808614 5.787999 5.778848 2.432829 5.060873 2.414054 3.723856 6.917483 7.008090 4.865681 1.395222 1.391709 0.000000 2.102711 2.672814 3.157755 1.096677 3.327067 4.326061 3.593234 3.194140 4.936925 2.151223 4.306795 4.637732 5.237475 4.357068 5.251914 0.000000 2.101789 3.372454 4.134712 1.096219 2.592488 5.480137 4.284955 4.019191 6.071644 2.141636 3.436731 5.575127 6.453232 5.277629 6.369846 1.754106 0.000000 2.102887 3.348308 4.059442 2.626195 1.096291 5.409819 4.301203 3.902293 6.034039 3.640365 2.146759 5.574658 6.358057 5.145536 6.249129 3.431277 2.248275 0.000000 2.102036 2.629315 3.140164 3.361472 1.096976 4.285478 3.511115 3.231767 4.865547 4.354544 2.147861 4.549033 5.215655 4.397654 5.263390 3.995695 3.502124 1.753094 0.000000 2.636964 2.167374 3.423810 3.352031 3.361079 3.895124 1.086639 4.613827 3.390781 3.026980 3.114034 2.138789 5.299503 5.841605 6.125163 3.877350 4.273585 4.330585 3.788566 0.000000 2.576056 2.723812 2.182385 3.059030 3.046763 3.432796 4.113139 1.087291 4.610272 4.513209 4.528552 4.880838 3.875266 2.128676 3.381720 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5.382140 6.844586 5.904696 6.937726 1.774467 0.000000 2.098530 3.403921 4.131980 2.537865 1.106622 5.511387 4.440254 4.026367 6.181826 3.022496 2.192096 5.741523 6.465986 5.259429 6.366893 3.584707 2.397562 0.000000 2.139730 2.841086 2.943332 3.374977 1.104264 4.267778 4.143641 2.556533 5.217454 4.220897 2.161368 5.168907 4.981161 3.640311 4.734184 4.161209 3.487179 1.773339 0.000000 2.708804 2.170575 3.458945 2.677153 3.857603 3.931517 1.094074 4.689551 3.428508 2.830442 3.976460 2.173846 5.367129 5.913133 6.201658 2.388771 3.773428 4.484611 4.607021 0.000000 2.617229 2.757887 2.181759 3.817488 2.715674 3.460781 4.137184 1.093895 4.660801 5.146201 3.939793 4.911243 3.918816 2.161840 3.443475 4.145573 3.858857 3.300166 2.012377 4.863768 0.000000 5.398067 3.975073 3.486305 6.283710 6.219528 2.189436 3.451491 4.658249 1.095991 6.966516 6.224009 2.173193 2.722980 4.908205 4.112623 5.927419 7.187908 7.254377 6.226798 4.336101 5.609510 0.000000 2.921163 4.001268 5.300167 2.209779 2.925952 6.448827 4.259046 5.794984 6.569609 1.104552 3.050166 5.626354 7.716157 7.162260 8.023523 3.112149 2.514084 2.561421 4.008843 3.677327 5.302692 7.601182 0.000000 2.902131 3.379741 4.818462 2.219061 3.524829 5.675702 3.048312 5.713105 5.440592 1.104054 3.466160 4.284704 7.067057 7.071469 7.664766 2.586347 3.107417 3.678190 4.583376 2.188016 5.515775 6.390029 1.786300 0.000000 3.514678 4.381141 5.789762 2.185721 4.157786 6.834115 4.294106 6.427484 6.742478 1.106542 4.556282 5.610517 8.187071 7.824330 8.618682 2.489420 2.492179 3.865842 5.192458 3.468892 5.973411 7.735973 1.783078 1.790088 0.000000 2.841880 2.859253 3.294374 3.951735 2.193515 4.059371 3.459959 3.841014 4.466823 4.088336 1.104500 4.233439 4.999903 4.826737 5.321287 4.654862 4.626273 3.108177 2.515808 3.800523 3.951594 5.347809 3.881596 3.840622 5.193265 0.000000 2.852080 3.457164 4.425806 3.308327 2.213038 5.382816 3.840997 4.981764 5.589640 2.852386 1.103451 4.942243 6.510422 6.176790 6.847064 4.195348 3.915900 2.569217 3.098109 3.677350 4.780995 6.539081 2.354318 2.702018 3.887498 1.786002 0.000000 3.496386 4.127698 4.596609 4.358902 2.190278 5.604485 4.927034 4.701675 6.178772 4.318484 1.106511 5.905828 6.421698 5.662223 6.443524 5.325644 4.684567 2.526916 2.476574 5.079000 4.435883 7.095158 3.676012 4.399053 5.344107 1.788484 1.792055 0.000000 4.650416 3.454227 3.945840 5.014599 5.712437 3.445911 2.178594 5.369320 2.165560 5.304036 5.631907 1.096086 4.657665 6.182407 5.889125 4.539411 6.063088 6.576730 6.158900 2.481279 5.985493 2.511193 6.093995 4.542618 5.892508 4.999935 5.527473 6.670013 0.000000 5.945792 4.687700 3.475594 7.151995 6.445329 2.182854 4.900484 3.924189 2.710438 8.134362 6.651051 4.099262 1.096917 3.443273 2.167735 6.968460 7.821269 7.488268 6.022103 5.971612 5.014818 2.474239 8.595944 7.803686 9.010648 5.777354 7.319788 7.287619 4.808869 0.000000 4.997213 4.698069 3.460442 6.268456 4.937670 3.943229 5.901203 2.164805 5.370860 7.580598 5.819951 6.179506 3.431947 1.095758 2.190478 6.468618 6.330050 5.582658 3.985342 6.841802 2.490912 5.982260 7.718752 7.830644 8.436911 5.532007 6.810484 6.091040 7.255165 4.343872 0.000000 6.270625 5.417458 3.961286 7.602758 6.434398 3.461117 6.196754 3.440861 4.660730 8.800738 6.928143 5.885782 2.167050 2.192439 1.095740 7.606824 7.967460 7.329952 5.647741 7.277941 4.343267 4.812952 9.083174 8.754881 9.705068 6.262456 7.844304 7.312642 6.813703 2.504223 2.519119 0.000000 1.0081020 0.4420426 0.3548958 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7288 LenP2D= 24607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.00D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -597.297481016625 -597.406820611276 -0.109339594651 -597.585342337840 -0.178521726563 -597.584843441212 0.000498896627 -597.587527008362 -0.002683567149 -597.588501204547 -0.000974196186 -597.588526809367 -0.000025604820 -597.588529933507 -0.000003124140 -597.588654721569 -0.000124788062 -597.588655001717 -0.000000280147 -597.588654970884 0.000000030832 -597.588655089583 -0.000000118699 -597.588655096052 -0.000000006468 -597.588655096224 -0.000000000173 -597.588655096255 -0.000000000030 -597.588655096265 -0.000000000010 -597.588655096 16 5.954640154604e+02 -3.333135062575e+03 1.167434492619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.86227207e-02 1.22470211e-01 2.04197912e-03 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 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 -0.014528633 0.025674062 0.000910945 0.033430814 -0.010788668 0.000103913 0.001524201 0.009187015 -0.000130830 0.001049773 -0.007544001 -0.000114990 -0.000450167 -0.007366662 0.001588378 -0.008565836 -0.007492311 0.000062761 0.009304275 0.004866323 -0.000036489 -0.009181957 0.024934364 -0.000344153 0.006547202 -0.022941907 0.000286323 0.010291892 -0.002547283 -0.018868533 0.012493127 0.000325372 0.016548485 -0.021499597 -0.015452788 0.000261309 -0.020989554 0.010526843 -0.000122334 0.019325090 0.014110725 -0.000168736 -0.019807680 -0.017735613 0.000214348 -0.006453007 0.001420258 -0.006265734 0.002314332 0.006955287 0.004594791 0.002271341 0.007830798 -0.003224636 -0.006682308 0.000163445 0.004619762 0.005874643 0.002918796 -0.000150613 0.008326188 -0.001482761 0.000049519 -0.006229091 -0.001822409 0.000013679 0.003899894 -0.000333725 0.005758177 -0.004248956 -0.005076278 -0.000400909 0.005360587 0.000707193 -0.009018414 -0.004090467 -0.005280752 -0.000062747 0.004725400 -0.000263572 -0.005356622 0.005324160 0.000812330 0.009183999 0.000612128 -0.006685988 0.000109723 -0.002733624 -0.005715293 0.000085482 -0.000768072 0.006436861 -0.000099161 -0.006446097 0.001660340 -0.000026692 0.033430814 0.009294699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.609653378037 -597.609665568705 -0.000012190667 -597.609664828796 0.000000739909 -597.609665679899 -0.000000851103 -597.609665690161 -0.000000010262 -597.609665692355 -0.000000002194 -597.609665692600 -0.000000000245 -597.609665692598 0.000000000002 -597.609665692594 0.000000000004 -597.609665693 9 5.943730492999e+02 -3.304201914008e+03 1.153561929107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 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 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 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15915 0.83113 0.80486 0.75967 0.99975 1.10660 0.96674 0.18169 0.26011 0.13890 1.17439 0.81392 0.76008 0.36190 0.85956 0.88967 0.81374 -0.11910 -0.07478 0.18787 1.17433 0.81377 0.74865 0.48687 0.88722 0.91440 0.80743 -0.10603 -0.11983 0.20204 1.17435 0.81425 0.73315 0.63426 0.84894 0.93402 0.83778 0.09410 0.20235 0.14012 1.17434 0.81424 0.73289 0.64030 0.93059 0.87490 0.81746 0.16909 0.14088 0.07447 1.17437 0.81381 0.75553 0.45512 0.89871 0.91723 0.78618 -0.18023 -0.18637 0.15748 1.17434 0.81404 0.74809 0.54209 0.91572 0.89653 0.81684 0.15364 0.05374 0.26382 1.17437 0.81399 0.75264 0.54155 0.91573 0.92035 0.77925 0.12463 0.11536 0.23371 1.17435 0.81404 0.74835 0.56161 0.91310 0.90919 0.80031 0.20777 0.10706 0.24079 1.17426 0.81436 0.72663 0.68295 0.87901 0.90621 0.91870 0.15320 0.20783 0.21182 1.17426 0.81435 0.72656 0.68523 0.91890 0.90331 0.88381 0.22910 0.18273 0.16259 1.17440 0.81410 0.75208 0.54014 0.89682 0.92715 0.78332 0.00951 0.14509 0.21479 1.17438 0.81400 0.75250 0.55429 0.89852 0.93337 0.77979 0.13092 0.15964 0.23562 1.17440 0.81414 0.75282 0.53149 0.89663 0.93223 0.77911 0.01156 0.14728 0.22598 1.17441 0.81415 0.75383 0.53095 0.90895 0.91741 0.78007 0.14894 -0.01558 0.23424 0.51525 0.25526 0.51534 0.26300 0.51672 0.27604 0.51751 0.25376 0.51843 0.25172 0.51654 0.23149 0.51599 0.24760 0.51232 0.26918 0.51225 0.26449 0.50889 0.27685 0.50935 0.25269 0.51297 0.25913 0.50949 0.27778 0.51679 0.26334 0.51626 0.24866 0.51666 0.25836 0.51640 0.25825 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 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 -0.208588 0.332740 0.191166 -0.413326 -0.369159 0.408174 -0.378846 -0.371579 -0.476558 -0.674984 -0.680830 -0.257411 -0.433029 -0.265643 -0.247364 0.229492 0.221668 0.207236 0.228730 0.229854 0.251970 0.236407 0.218504 0.223258 0.214264 0.237966 0.227893 0.212729 0.219872 0.235077 0.224976 0.225345 0.00000 6.68029562e-01 1.87827749e-01 -1.63719809e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6980 0.4774 -0.0416 1.7643 -80.7852 -83.7280 -92.8274 1.8290 -4.9736 2.1639 4.9950 2.0522 -7.0472 1.8290 -4.9736 2.1639 -41.9436 -5.6179 -1.6304 -18.5280 2.2086 8.7512 0.8123 0.6944 0.6444 1.4686 -2762.0466 -1014.3858 -639.4581 -17.3139 166.6016 -38.1546 -96.6809 249.8548 -128.0257 -619.0646 -574.7555 -299.8153 -29.5521 68.1932 -11.4542 0 -597.6096657 2.931E-9 2.672E-5 3.7136446,1.5257646,-5.2394092,1.3598315,-3.6977595,1.6088391 C01 [X(C14H17N1)] 0.6680296 0.1878277 -0.016372 @ 0.000095454 -0.000022765 -0.000042367 -0.000021396 0.000081370 0.000071118 0.000007708 -0.000012455 -0.000024525 -0.000049871 0.000026781 0.000025452 -0.000019174 -0.000032245 -0.000037863 -0.000030208 -0.000016751 -0.000007149 -0.000028085 -0.000046858 0.000005843 0.000063378 -0.000037083 -0.000028540 -0.000025185 0.000053790 0.000036915 0.000005216 -0.000013915 0.000009975 -0.000018946 0.000004053 0.000005351 0.000062546 0.000003816 -0.000013477 0.000034189 -0.000047320 -0.000016082 -0.000054602 -0.000006375 0.000007636 0.000028477 0.000057321 -0.000010697 0.000010171 -0.000009034 0.000006062 -0.000001937 -0.000022333 -0.000015673 -0.000005923 -0.000003458 0.000018037 0.000011553 0.000010843 -0.000003977 -0.000004093 -0.000008675 -0.000001963 -0.000012076 0.000013251 0.000007285 0.000000110 0.000000005 -0.000011204 -0.000011553 -0.000005815 0.000000728 -0.000024674 -0.000006110 -0.000003869 0.000013218 -0.000005018 0.000023988 0.000005983 0.000013222 0.000004142 -0.000015233 0.000019487 0.000000525 -0.000001094 -0.000016868 0.000012120 -0.000009878 0.000003142 0.000007980 -0.000009825 0.000024186 -0.000003276 0.000009033 0.000000446 -0.000006597 -0.000003280 0.000001365 -0.000015896 182.15649999999994 AuxInfo=1/0/N:10,11,4,5,15,14,12,13,9,8,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32NC3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s3;s6;s4;s5;s7s9;s6;s8;s13s14;s4;s4;s5;s5;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000066547 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:10,11,4,5,15,14,12,13,9,8,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32NC3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s3;s6;s4;s5;s7s9;s6;s8;s13s14;s4;s4;s5;s5;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24171.inp" -scrdir="/scratch/" chk=000066547-Freq.chk nprocshared=4 mem=3GB #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 000066547 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 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 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 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 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| 0.000293 0.000069 0.088216 0.030511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.964112e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.6572676711 184 428 184 54 54 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 32 32 32 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 0 182.15649999999994 AuxInfo=1/0/N:10,11,4,5,15,14,12,13,9,8,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32NC3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s3;s6;s4;s5;s7s9;s6;s8;s13s14;s4;s4;s5;s5;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.424904 0.000000 2.498044 1.456606 0.000000 1.482002 2.510202 3.781008 0.000000 1.489595 2.514010 3.154671 2.521564 0.000000 3.811968 2.508713 1.451320 4.982971 4.480895 0.000000 2.473841 1.410262 2.460909 2.969808 3.623232 2.838320 0.000000 2.952695 2.535684 1.434588 4.277197 3.207828 2.474875 3.787219 0.000000 4.303083 2.879462 2.497091 5.210817 5.164365 1.433796 2.452775 3.785781 0.000000 2.596172 3.485988 4.889379 1.552368 3.155724 5.958014 3.529611 5.545715 5.946268 0.000000 2.557552 3.114091 3.779332 3.451239 1.549042 4.802439 3.839120 4.129697 5.263861 3.474927 0.000000 3.784133 2.475812 2.850123 4.377664 4.824271 2.447576 1.425500 4.275055 1.395723 4.898819 4.875510 0.000000 4.983255 3.815793 2.488609 6.239438 5.447858 1.435701 4.273705 2.827509 2.497285 7.295208 5.785446 3.764626 0.000000 4.347026 3.813398 2.469728 5.669575 4.461527 2.848544 4.925474 1.397820 4.278131 6.939530 5.242545 5.112561 2.443787 0.000000 5.201720 4.321930 2.865707 6.529966 5.443977 2.466961 5.127198 2.452487 3.775055 7.715577 5.969062 4.910935 1.395935 1.429957 0.000000 2.095116 2.581338 3.816580 1.104865 3.435063 4.842053 2.714012 4.462467 4.904841 2.187004 4.344484 3.996668 6.128067 5.803494 6.536409 0.000000 2.101095 3.330032 4.388951 1.109996 2.777021 5.704591 3.999484 4.557346 6.105483 2.167434 3.959149 5.382141 6.844585 5.904696 6.937726 1.774466 0.000000 2.098530 3.403922 4.131980 2.537865 1.106621 5.511388 4.440254 4.026367 6.181826 3.022496 2.192095 5.741523 6.465986 5.259429 6.366892 3.584707 2.397562 0.000000 2.139730 2.841087 2.943333 3.374976 1.104264 4.267779 4.143641 2.556534 5.217455 4.220896 2.161368 5.168908 4.981162 3.640312 4.734184 4.161208 3.487178 1.773338 0.000000 2.708804 2.170575 3.458944 2.677153 3.857603 3.931517 1.094074 4.689551 3.428508 2.830442 3.976459 2.173847 5.367129 5.913133 6.201658 2.388771 3.773428 4.484611 4.607021 0.000000 2.617229 2.757886 2.181759 3.817488 2.715674 3.460781 4.137184 1.093896 4.660800 5.146200 3.939792 4.911243 3.918816 2.161840 3.443475 4.145573 3.858856 3.300165 2.012377 4.863768 0.000000 5.398067 3.975072 3.486304 6.283709 6.219528 2.189436 3.451491 4.658249 1.095991 6.966516 6.224008 2.173192 2.722980 4.908205 4.112623 5.927419 7.187908 7.254377 6.226798 4.336101 5.609510 0.000000 2.921163 4.001268 5.300167 2.209779 2.925952 6.448828 4.259046 5.794984 6.569610 1.104552 3.050166 5.626355 7.716157 7.162260 8.023523 3.112149 2.514084 2.561422 4.008843 3.677327 5.302692 7.601182 0.000000 2.902130 3.379741 4.818463 2.219061 3.524829 5.675703 3.048311 5.713105 5.440592 1.104055 3.466160 4.284705 7.067057 7.071469 7.664766 2.586347 3.107417 3.678190 4.583376 2.188016 5.515775 6.390028 1.786300 0.000000 3.514677 4.381141 5.789761 2.185721 4.157785 6.834115 4.294105 6.427484 6.742478 1.106542 4.556282 5.610517 8.187070 7.824330 8.618681 2.489420 2.492179 3.865842 5.192457 3.468892 5.973410 7.735972 1.783078 1.790088 0.000000 2.841880 2.859254 3.294374 3.951735 2.193515 4.059371 3.459960 3.841013 4.466823 4.088336 1.104499 4.233440 4.999903 4.826737 5.321286 4.654862 4.626273 3.108176 2.515808 3.800523 3.951594 5.347809 3.881596 3.840622 5.193265 0.000000 2.852080 3.457165 4.425807 3.308328 2.213038 5.382816 3.840997 4.981764 5.589640 2.852386 1.103452 4.942243 6.510421 6.176790 6.847064 4.195349 3.915900 2.569217 3.098109 3.677350 4.780995 6.539081 2.354319 2.702018 3.887498 1.786002 0.000000 3.496386 4.127698 4.596610 4.358902 2.190278 5.604486 4.927034 4.701675 6.178772 4.318483 1.106512 5.905829 6.421698 5.662223 6.443524 5.325643 4.684567 2.526916 2.476575 5.079000 4.435884 7.095158 3.676012 4.399053 5.344107 1.788484 1.792055 0.000000 4.650416 3.454227 3.945840 5.014599 5.712438 3.445912 2.178595 5.369320 2.165561 5.304036 5.631908 1.096086 4.657665 6.182408 5.889126 4.539411 6.063088 6.576731 6.158901 2.481279 5.985493 2.511193 6.093995 4.542618 5.892508 4.999935 5.527474 6.670014 0.000000 5.945793 4.687700 3.475595 7.151995 6.445330 2.182854 4.900485 3.924190 2.710438 8.134362 6.651052 4.099262 1.096918 3.443273 2.167736 6.968460 7.821270 7.488269 6.022104 5.971612 5.014818 2.474238 8.595944 7.803686 9.010648 5.777354 7.319788 7.287620 4.808870 0.000000 4.997213 4.698069 3.460443 6.268455 4.937670 3.943229 5.901203 2.164805 5.370860 7.580597 5.819950 6.179506 3.431947 1.095759 2.190478 6.468618 6.330050 5.582657 3.985342 6.841802 2.490911 5.982260 7.718752 7.830644 8.436910 5.532006 6.810484 6.091041 7.255166 4.343873 0.000000 6.270626 5.417458 3.961286 7.602757 6.434398 3.461117 6.196754 3.440860 4.660730 8.800738 6.928143 5.885782 2.167050 2.192439 1.095740 7.606824 7.967460 7.329952 5.647741 7.277941 4.343267 4.812952 9.083173 8.754881 9.705067 6.262455 7.844304 7.312642 6.813704 2.504223 2.519119 0.000000 C14H17N 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 0 182.15649999999994 AuxInfo=1/0/N:10,11,4,5,15,14,12,13,9,8,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32NC3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s3;s6;s4;s5;s7s9;s6;s8;s13s14;s4;s4;s5;s5;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0081019 0.4420426 0.3548958 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= 7750 NPrTT= 39147 LenC2= 7288 LenP2D= 24607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.00D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -597.347184473793 -597.440090164353 -0.092905690560 -597.586471956798 -0.146381792445 -597.586852050702 -0.000380093904 -597.608873470259 -0.022021419557 -597.609396735993 -0.000523265734 -597.609453053805 -0.000056317813 -597.609466361259 -0.000013307454 -597.609574633861 -0.000108272602 -597.609574497534 0.000000136327 -597.609575067552 -0.000000570018 -597.609575145435 -0.000000077883 -597.609575165719 -0.000000020284 -597.609575166620 -0.000000000902 -597.609575166788 -0.000000000168 -597.609575166814 -0.000000000026 -597.609575166829 -0.000000000015 -597.609575167 17 5.943736573152e+02 -3.304203037448e+03 1.153562537295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 402653184 MDV= 257681777 LenX= 257681777 LenY= 257647480 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023818. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.09D-15 1.01D-09 XBig12= 5.28D+02 1.29D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.09D-15 1.01D-09 XBig12= 1.19D+02 2.17D+00. 96 vectors produced by pass 2 Test12= 7.09D-15 1.01D-09 XBig12= 5.37D-01 7.23D-02. 96 vectors produced by pass 3 Test12= 7.09D-15 1.01D-09 XBig12= 1.24D-04 8.95D-04. 53 vectors produced by pass 4 Test12= 7.09D-15 1.01D-09 XBig12= 2.39D-08 1.24D-05. 5 vectors produced by pass 5 Test12= 7.09D-15 1.01D-09 XBig12= 1.17D-12 8.12D-08. 2 vectors produced by pass 6 Test12= 7.09D-15 1.01D-09 XBig12= 9.86D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.437 -8.845 177.426 8.264 11.873 94.570 407.246 -20.205 390.041 30.351 45.355 151.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1837.800S 2017-05-30T19:16:12.000+02:00 -14.00042 -9.93524 -9.92713 -9.92445 -9.90799 -9.90706 -9.89952 -9.89874 -9.89816 -9.89809 -9.89679 -9.89252 -9.89140 -9.88801 -9.88023 -0.84874 -0.77945 -0.73428 -0.69512 -0.68757 -0.66215 -0.65970 -0.63028 -0.56921 -0.56603 -0.54557 -0.54186 -0.50514 -0.45606 -0.45483 -0.43882 -0.42231 -0.41613 -0.39725 -0.38034 -0.37521 -0.37177 -0.36774 -0.35988 -0.34742 -0.34149 -0.33726 -0.33255 -0.32265 -0.31453 -0.30829 -0.29550 -0.28835 -0.28603 -0.27739 -0.25058 -0.21337 -0.19808 -0.15483 -0.05993 -0.03396 0.00191 0.05317 0.07873 0.08747 0.10163 0.10637 0.11011 0.11598 0.12165 0.13432 0.13563 0.13714 0.13972 0.14716 0.14969 0.15906 0.16440 0.17358 0.17975 0.18427 0.18993 0.19331 0.20153 0.20973 0.21819 0.22991 0.23504 0.23968 0.25158 0.25440 0.25806 0.26886 0.28468 0.28712 0.28788 0.29607 0.31136 0.31768 0.32483 0.33687 0.34217 0.34619 0.35447 0.36667 0.36999 0.37601 0.38170 0.38516 0.38933 0.39517 0.40393 0.40433 0.41535 0.42513 0.43453 0.43684 0.43951 0.45050 0.45131 0.47176 0.47257 0.47876 0.49290 0.51915 0.53679 0.55514 0.58445 0.59679 0.59773 0.60957 0.62768 0.63794 0.65547 0.67427 0.72021 0.73652 0.76086 0.76723 0.77496 0.81304 0.83584 0.87387 0.89656 0.91916 0.93157 0.96501 0.96776 0.97653 0.99145 0.99929 1.00957 1.02320 1.03187 1.06439 1.07018 1.09181 1.11081 1.12571 1.14457 1.15147 1.15967 1.18206 1.19360 1.21996 1.23709 1.24977 1.31308 1.33647 1.35023 1.41130 1.46262 1.49077 1.58359 22.28963 22.48537 22.52916 22.54373 22.58146 22.58691 22.62069 22.63737 22.65542 22.67468 22.70505 22.73788 22.77794 22.80274 31.58725 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 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 -0.208398 0.332763 0.191125 -0.413420 -0.368828 0.408188 -0.378822 -0.371506 -0.476561 -0.675092 -0.680999 -0.257401 -0.433063 -0.265681 -0.247334 0.229525 0.221663 0.207145 0.228628 0.229813 0.251939 0.236398 0.218515 0.223277 0.214286 0.237971 0.227913 0.212742 0.219847 0.235074 0.224968 0.225322 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 N C C C C C C C C C C C C C C -0.208398 0.332763 0.191125 0.037768 0.066945 0.408188 -0.149009 -0.119567 -0.240164 -0.019013 -0.002372 -0.037554 -0.197989 -0.040713 -0.022011 0.00000 -6.59969198e-01 -2.09245304e-01 5.34119997e-02 2.16437107e+02 -8.84531870e+00 1.77425505e+02 8.26368500e+00 1.18729535e+01 9.45697997e+01 -16.5511 -0.0006 -0.0002 0.0006 4.0836 7.4289 36.5578 74.2361 101.3319 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4388 74.2273 101.3267 110.7918 136.1513 172.6052 205.2104 220.2986 225.5447 259.2341 291.6740 331.8208 373.1929 420.0144 445.9180 468.5810 473.0281 506.6559 543.8800 556.4176 587.7480 657.3799 669.6167 741.7645 764.5162 771.8360 778.3942 785.6355 804.0185 809.5373 868.7031 890.2283 892.1264 909.2154 959.0966 971.3384 988.6056 996.0796 1021.8485 1050.8411 1052.9964 1078.8951 1087.0412 1094.8173 1143.6539 1159.4330 1169.3628 1183.3752 1203.5223 1232.4919 1247.9654 1270.1911 1294.0099 1346.1160 1353.7634 1358.0620 1376.0758 1381.1661 1387.0018 1408.3350 1412.0367 1438.6913 1453.0990 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