Gaussian 09 GINC-KIMIK2026 CBGUSER 000264956 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.15649999999994 0 1 AuxInfo=1/0/N:10,12,13,15,14,11,9,7,8,3,5,6,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:32NC3CC3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s4;s5;s6;s1;s1;s9;s11s14;s3;s3;s7;s8;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25328.inp" -scrdir="/scratch/" chk=000264956.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 000264956 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 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 3 12 13 3 4 5 16 17 6 9 7 10 8 11 8 18 19 14 20 21 22 23 15 24 25 26 27 28 29 30 15 31 32 1.5034 1.492 1.495 1.5122 1.4416 1.3842 1.1158 1.1178 1.4197 1.4329 1.4322 1.4974 1.4308 1.4309 1.368 1.089 1.0889 1.3726 1.0928 1.0986 1.0991 1.1016 1.372 1.0883 1.0987 1.101 1.1045 1.1013 1.1023 1.0994 1.4241 1.0884 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 12 3 3 4 1 1 1 2 2 16 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 4 4 14 5 5 5 21 21 22 6 6 15 1 1 1 25 25 26 1 1 1 28 28 29 9 9 15 11 11 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 13 13 4 5 5 2 16 17 16 17 17 6 9 9 7 10 10 8 11 11 8 18 18 7 19 19 14 20 20 21 22 23 22 23 23 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 14 32 32 111.6266 109.5352 110.2613 119.4814 120.7155 119.7798 112.1655 107.0567 112.412 108.9637 110.0373 105.9148 119.3694 122.5377 118.0926 120.1545 123.3666 116.4788 119.4575 119.8667 120.6754 120.9171 118.4566 120.6261 120.302 118.7275 120.9704 121.0127 118.7958 120.1741 111.4103 110.7898 112.7069 107.4873 107.0435 107.1362 120.4969 118.5948 120.9083 115.0334 109.1198 108.5725 108.643 108.2009 106.9768 109.2338 108.642 115.1291 106.9022 108.4722 108.1535 120.5411 120.6956 118.7625 119.9791 121.0844 118.936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 3 3 3 13 13 13 3 3 3 12 12 12 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 9 9 2 2 6 6 2 2 10 10 2 2 2 7 7 7 4 4 11 11 4 4 8 8 5 5 18 18 4 4 20 20 6 6 24 24 9 9 31 31 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 3 3 3 3 3 3 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 15 15 15 15 2 16 17 2 16 17 25 26 27 25 26 27 28 29 30 28 29 30 1 16 17 1 16 17 6 9 6 9 7 10 7 10 8 11 8 11 14 20 14 20 8 18 8 18 21 22 23 21 22 23 7 19 7 19 15 24 15 24 6 19 6 19 15 31 15 31 14 32 14 32 11 32 11 32 -54.4164 -173.891 70.2095 -176.8246 63.7007 -52.1987 -58.0225 179.6123 63.3494 63.9684 -58.3967 -174.6596 -59.4363 -175.7112 62.8608 177.3449 61.07 -60.358 -67.3596 50.9925 166.7108 114.3966 -127.2513 -11.533 -176.5599 3.637 1.7005 -178.1026 177.1373 -2.9415 -1.1013 178.82 -1.1591 179.0333 178.6528 -1.1549 -179.1695 2.3456 1.025 -177.4599 -0.0505 -179.8896 -179.9771 0.1839 128.1741 -112.2146 7.8194 -51.902 67.7093 -172.2566 0.0228 -179.8352 179.8289 -0.0292 0.4761 -179.5855 -179.3291 0.6093 0.5984 -179.5467 -179.566 0.2888 -0.1973 -179.8497 178.2669 -1.3856 0.3741 -179.9069 -179.5629 0.1562 -0.5187 179.7562 179.1404 -0.5847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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= 7314 LenP2D= 24706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.31D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00420 0.00455 0.00545 0.00599 0.01418 0.01540 0.01641 0.01691 0.01765 0.01829 0.01881 0.01963 0.02009 0.02065 0.02082 0.02107 0.02158 0.02186 0.02232 0.02263 0.05342 0.06275 0.06857 0.06919 0.07070 0.07147 0.07163 0.07308 0.10044 0.13830 0.14518 0.15471 0.15581 0.15863 0.15970 0.15985 0.16000 0.16003 0.16012 0.16022 0.16033 0.16144 0.16253 0.16371 0.16852 0.17921 0.19890 0.21940 0.22205 0.22468 0.22618 0.24306 0.24408 0.24950 0.26253 0.29186 0.30332 0.31222 0.32102 0.32426 0.33061 0.33169 0.33358 0.33453 0.33498 0.33616 0.33755 0.33819 0.33907 0.34064 0.34715 0.34938 0.34965 0.34978 0.35012 0.35060 0.35706 0.36014 0.37591 0.38718 0.39427 0.39915 0.40677 0.42677 0.45581 0.48579 0.49734 0.50548 0.55374 RFO step: Lambda=-3.13862205D-08. 1 2 0.00114812 0.00000087 0.00000073 0.00000007 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 2.81843 2.78893 2.78913 2.88287 2.73743 2.66815 2.09591 2.10991 2.73973 2.71699 2.71447 2.88000 2.70470 2.71069 2.63125 2.07214 2.07251 2.64054 2.06599 2.08519 2.08878 2.09106 2.63702 2.07287 2.11842 2.08756 2.08425 2.08916 2.08733 2.11816 2.70409 2.07110 2.07072 1.97740 1.94076 1.95797 2.08383 2.10835 2.08996 1.99456 1.86034 1.93123 1.90286 1.91377 1.85500 2.09140 2.13304 2.05873 2.08436 2.14407 2.05474 2.07584 2.09012 2.11723 2.12473 2.06713 2.09131 2.09991 2.07976 2.10351 2.11300 2.06902 2.09992 1.92634 1.95714 1.95587 1.87806 1.87343 1.86896 2.10848 2.07116 2.10354 1.97461 1.90951 1.91540 1.88438 1.88950 1.88836 1.91701 1.91370 1.97867 1.88681 1.88194 1.88322 2.10617 2.09207 2.08490 2.08973 2.10185 2.09159 -1.01919 -3.12232 1.15116 3.03977 0.93664 -1.07306 -1.12781 3.05382 0.98445 1.08739 -1.01416 -3.08354 -0.99401 -3.06500 1.11245 3.05443 0.98344 -1.12229 -1.15991 0.91939 2.94364 2.03089 -2.17300 -0.14875 -3.07335 0.06271 0.01956 -3.12756 3.08480 -0.05139 -0.00741 3.13958 -0.01716 3.12099 3.12973 -0.01530 -3.11803 0.07701 0.01813 -3.07002 -0.00738 3.14041 3.12909 -0.00630 -3.07351 -0.97987 1.12272 0.07339 2.16704 -2.01356 0.00265 -3.13902 -3.13544 0.00607 0.00220 -3.13855 3.14027 -0.00048 0.00976 -3.13175 -3.13812 0.00356 -0.00775 -3.13828 3.07946 -0.05107 0.00860 -3.14005 -3.13385 0.00069 -0.00595 -3.14053 3.12463 -0.00996 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 -0.00001 -0.00004 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00002 0.00008 0.00002 0.00000 -0.00002 0.00004 0.00001 0.00002 -0.00005 0.00003 -0.00007 0.00001 0.00001 -0.00002 0.00001 0.00010 -0.00011 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00003 0.00003 -0.00008 0.00009 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00043 0.00045 0.00052 0.00029 0.00032 0.00038 0.00039 0.00037 0.00039 0.00048 0.00046 0.00048 0.00006 0.00008 0.00009 -0.00006 -0.00004 -0.00003 -0.00032 -0.00031 -0.00041 -0.00016 -0.00015 -0.00025 0.00015 0.00015 -0.00001 -0.00001 -0.00022 -0.00038 -0.00006 -0.00022 0.00007 0.00004 0.00006 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00008 0.00011 0.00024 0.00026 -0.00100 -0.00111 -0.00110 -0.00116 -0.00127 -0.00126 -0.00004 -0.00010 -0.00002 -0.00008 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 0.00003 -0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00013 0.00004 -0.00004 -0.00008 -0.00004 0.00006 -0.00007 -0.00002 0.00005 -0.00005 -0.00016 0.00000 -0.00005 -0.00003 0.00003 0.00002 0.00000 0.00001 -0.00004 0.00003 0.00003 -0.00005 0.00000 0.00000 0.00008 -0.00001 -0.00002 -0.00003 0.00002 0.00004 -0.00006 0.00000 0.00000 -0.00011 0.00012 -0.00012 -0.00013 0.00015 0.00001 -0.00024 0.00004 -0.00005 0.00021 0.00007 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00005 0.00003 -0.00004 -0.00001 0.00005 -0.00002 0.00008 -0.00005 0.00005 0.00004 -0.00010 0.00003 0.00020 -0.00023 -0.00005 -0.00004 -0.00008 0.00006 0.00002 0.00010 0.00001 0.00003 -0.00004 -0.00009 0.00010 -0.00003 0.00001 -0.00005 0.00007 -0.00001 0.00000 -0.00004 0.00004 0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00007 -0.00007 -0.00006 0.00023 0.00009 0.00010 -0.00008 -0.00010 -0.00023 -0.00011 -0.00013 -0.00026 0.00022 0.00018 0.00025 0.00038 0.00033 0.00040 -0.00070 -0.00067 -0.00051 -0.00134 -0.00131 -0.00115 -0.00056 -0.00037 0.00008 0.00027 0.00069 0.00054 0.00005 -0.00010 -0.00014 -0.00002 -0.00032 -0.00020 -0.00003 -0.00001 0.00016 0.00018 -0.00012 -0.00009 0.00002 0.00005 -0.00167 -0.00166 -0.00161 -0.00182 -0.00181 -0.00176 0.00007 0.00010 -0.00005 -0.00002 0.00012 0.00002 0.00024 0.00014 0.00006 0.00004 0.00003 0.00000 -0.00003 0.00004 -0.00003 0.00003 0.00002 -0.00005 0.00012 0.00005 -0.00006 0.00000 -0.00013 -0.00006 0.00007 0.00003 -0.00008 -0.00005 -0.00001 0.00005 -0.00006 -0.00002 0.00003 -0.00005 -0.00012 -0.00002 -0.00004 -0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00005 -0.00007 -0.00001 0.00000 0.00007 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00007 0.00000 -0.00001 -0.00007 0.00010 -0.00004 -0.00011 0.00015 -0.00002 -0.00020 0.00005 -0.00002 0.00016 0.00010 -0.00007 -0.00001 0.00005 -0.00004 0.00002 0.00006 -0.00008 -0.00003 0.00000 0.00003 -0.00002 0.00006 -0.00004 0.00004 0.00003 -0.00007 0.00004 0.00015 -0.00019 -0.00002 -0.00012 0.00001 0.00000 0.00004 0.00011 0.00002 0.00003 -0.00005 -0.00005 0.00013 -0.00002 -0.00001 -0.00007 0.00003 -0.00001 -0.00003 -0.00001 0.00005 0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00049 0.00038 0.00045 0.00051 0.00040 0.00047 0.00031 0.00027 0.00017 0.00037 0.00033 0.00022 0.00028 0.00026 0.00033 0.00032 0.00029 0.00037 -0.00102 -0.00098 -0.00092 -0.00150 -0.00146 -0.00140 -0.00041 -0.00022 0.00006 0.00026 0.00047 0.00016 -0.00001 -0.00032 -0.00007 0.00002 -0.00026 -0.00017 -0.00006 -0.00002 0.00013 0.00017 -0.00004 0.00002 0.00026 0.00032 -0.00267 -0.00276 -0.00271 -0.00298 -0.00307 -0.00302 0.00002 -0.00001 -0.00007 -0.00010 0.00010 0.00001 0.00019 0.00010 0.00003 0.00006 -0.00003 0.00000 -0.00002 0.00002 -0.00005 -0.00001 0.00002 -0.00004 0.00011 0.00005 -0.00006 0.00000 -0.00010 -0.00005 2.81850 2.78896 2.78905 2.88282 2.73742 2.66820 2.09585 2.10990 2.73975 2.71694 2.71435 2.87998 2.70465 2.71064 2.63124 2.07215 2.07250 2.64054 2.06595 2.08522 2.08883 2.09099 2.63701 2.07287 2.11849 2.08756 2.08424 2.08914 2.08733 2.11819 2.70401 2.07110 2.07071 1.97733 1.94086 1.95792 2.08372 2.10850 2.08994 1.99436 1.86039 1.93121 1.90302 1.91387 1.85493 2.09139 2.13309 2.05869 2.08439 2.14413 2.05466 2.07581 2.09011 2.11726 2.12471 2.06718 2.09127 2.09995 2.07979 2.10344 2.11304 2.06918 2.09973 1.92632 1.95702 1.95588 1.87806 1.87347 1.86906 2.10850 2.07119 2.10350 1.97455 1.90963 1.91538 1.88437 1.88942 1.88839 1.91700 1.91367 1.97866 1.88685 1.88198 1.88318 2.10615 2.09206 2.08492 2.08973 2.10182 2.09162 -1.01870 -3.12194 1.15161 3.04029 0.93705 -1.07259 -1.12749 3.05410 0.98462 1.08776 -1.01384 -3.08332 -0.99373 -3.06474 1.11279 3.05475 0.98373 -1.12192 -1.16093 0.91841 2.94272 2.02939 -2.17445 -0.15015 -3.07376 0.06250 0.01963 -3.12730 3.08527 -0.05123 -0.00742 3.13926 -0.01723 3.12101 3.12947 -0.01547 -3.11809 0.07698 0.01826 -3.06985 -0.00743 3.14043 3.12934 -0.00599 -3.07618 -0.98263 1.12001 0.07042 2.16397 -2.01658 0.00268 -3.13903 -3.13551 0.00597 0.00230 -3.13854 3.14046 -0.00038 0.00979 -3.13169 -3.13815 0.00356 -0.00777 -3.13826 3.07941 -0.05108 0.00861 -3.14008 -3.13375 0.00074 -0.00600 -3.14053 3.12453 -0.01000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.004634 0.001148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.776714e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 3 12 13 3 4 5 16 17 6 9 7 10 8 11 8 18 19 14 20 21 22 23 15 24 25 26 27 28 29 30 15 31 32 1.4914 1.4758 1.4759 1.5255 1.4486 1.4119 1.1091 1.1165 1.4498 1.4378 1.4364 1.524 1.4313 1.4344 1.3924 1.0965 1.0967 1.3973 1.0933 1.1034 1.1053 1.1065 1.3955 1.0969 1.121 1.1047 1.1029 1.1055 1.1046 1.1209 1.4309 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 12 3 3 4 1 1 1 2 2 16 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 4 4 14 5 5 5 21 21 22 6 6 15 1 1 1 25 25 26 1 1 1 28 28 29 9 9 15 11 11 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 13 13 4 5 5 2 16 17 16 17 17 6 9 9 7 10 10 8 11 11 8 18 18 7 19 19 14 20 20 21 22 23 22 23 23 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 14 32 32 113.2967 111.1971 112.1832 119.3949 120.7997 119.7456 114.2798 106.5896 110.6516 109.0258 109.6511 106.2838 119.8282 122.2144 117.9567 119.4252 122.8464 117.7277 118.9366 119.7548 121.3082 121.738 118.4376 119.8234 120.3159 119.1616 120.5225 121.0657 118.5464 120.3166 110.371 112.136 112.0634 107.6049 107.3399 107.0833 120.8069 118.6689 120.5242 113.1367 109.4066 109.7442 107.967 108.2602 108.1948 109.8366 109.6469 113.3692 108.1062 107.8269 107.9003 120.6747 119.8666 119.4557 119.7325 120.427 119.8393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 3 3 3 13 13 13 3 3 3 12 12 12 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 9 9 2 2 6 6 2 2 10 10 2 2 2 7 7 7 4 4 11 11 4 4 8 8 5 5 18 18 4 4 20 20 6 6 24 24 9 9 31 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 3 3 3 3 3 3 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 15 15 15 2 16 17 2 16 17 25 26 27 25 26 27 28 29 30 28 29 30 1 16 17 1 16 17 6 9 6 9 7 10 7 10 8 11 8 11 14 20 14 20 8 18 8 18 21 22 23 21 22 23 7 19 7 19 15 24 15 24 6 19 6 19 15 31 15 31 14 32 14 32 11 32 11 -58.3952 -178.8958 65.9567 174.1662 53.6657 -61.4818 -64.6186 174.9713 56.4047 62.3029 -58.1072 -176.6738 -56.9526 -175.6114 63.7389 175.0059 56.3471 -64.3027 -66.458 52.677 168.6582 116.3614 -124.5037 -8.5225 -176.0898 3.5932 1.1209 -179.196 176.7462 -2.9445 -0.4246 179.8847 -0.9832 178.8196 179.3204 -0.8769 -178.6498 4.4122 1.039 -175.8991 -0.423 179.9323 179.2834 -0.3612 -176.0992 -56.1422 64.3269 4.2051 124.1622 -115.3688 0.1519 -179.8527 -179.6476 0.3477 0.1262 -179.8254 179.9242 -0.0275 0.5592 -179.4361 -179.801 0.2037 -0.4441 -179.8102 176.44 -2.9261 0.4927 -179.9113 -179.5566 0.0394 -0.3407 -179.9391 179.028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:10,12,13,15,14,11,9,7,8,3,5,6,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:32NC3CC3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s4;s5;s6;s1;s1;s9;s11s14;s3;s3;s7;s8;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.502490 0.000000 1.503415 1.512193 0.000000 3.153755 1.441636 2.551629 0.000000 3.533753 1.384175 2.518118 2.444675 0.000000 4.478601 2.470086 3.849882 1.419678 2.825836 0.000000 4.756322 2.441093 3.835531 2.819778 1.432231 2.427737 0.000000 5.132494 2.830506 4.341772 2.461862 2.436385 1.430850 1.367978 0.000000 3.143620 2.520658 2.959619 1.432920 3.769944 2.446350 4.251609 3.758784 0.000000 3.959671 2.537359 2.981274 3.847994 1.497430 4.320491 2.491195 3.765017 5.056761 0.000000 5.472599 3.781182 5.017638 2.467049 4.256759 1.430933 3.734362 2.486767 2.807229 5.751167 0.000000 1.492002 2.917001 2.477850 3.640490 3.510759 4.691201 4.591626 5.082836 3.946094 3.769196 5.743177 0.000000 1.495022 3.809384 2.449185 4.534064 4.754941 5.907048 6.083720 6.558957 4.329891 4.856959 6.867029 2.450727 0.000000 4.412850 3.771019 4.331438 2.442162 4.886678 2.809774 5.068045 4.240540 1.372632 6.271570 2.421380 5.114612 5.538451 0.000000 5.449316 4.275860 5.207845 2.834605 5.089422 2.433600 4.861060 3.739619 2.428793 6.571822 1.371953 5.920486 6.717675 1.424148 0.000000 2.118810 2.151367 1.115800 2.774871 3.273454 4.113310 4.472440 4.799335 2.812248 3.823122 5.109747 3.416285 2.687568 4.102134 5.106780 0.000000 2.188898 2.166708 1.117830 3.468061 2.615618 4.624387 4.038457 4.835229 4.047691 2.478969 5.900085 2.858128 2.677832 5.415087 6.221485 1.782857 0.000000 5.621436 3.412383 4.689793 3.908467 2.173344 3.422522 1.088956 2.138917 5.340436 2.646622 4.622795 5.307995 6.883051 6.133748 5.834564 5.374455 4.694333 0.000000 6.191904 3.919312 5.430383 3.440266 3.431253 2.174997 2.142423 1.088855 4.619221 4.633526 2.698366 6.066671 7.632808 4.860439 4.065214 5.861310 5.903395 2.483056 0.000000 2.505750 2.747154 2.581018 2.180800 4.121186 3.433280 4.896275 4.636793 1.092763 5.191701 3.899632 3.595321 3.450784 2.141518 3.422339 2.273223 3.678172 5.966495 5.575441 0.000000 4.943871 3.304273 3.801326 4.513151 2.156437 4.805129 2.740099 4.054444 5.773984 1.098585 6.206622 4.859388 5.765615 6.932103 7.122351 4.464130 3.207758 2.583609 4.783458 5.973471 0.000000 4.314256 3.210386 3.663979 4.436086 2.149081 4.801006 2.842754 4.126894 5.649909 1.099068 6.203656 3.729573 5.209724 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2.172447 1.116518 3.481884 2.634289 4.669813 4.061555 4.876731 4.056731 2.492345 5.942940 2.805440 2.731923 5.449107 6.266789 1.780781 0.000000 5.707138 3.442112 4.735079 3.932798 2.183081 3.443677 1.096529 2.158654 5.369809 2.695309 4.653572 5.510720 7.008626 6.179497 5.885582 5.396354 4.731783 0.000000 6.285147 3.959623 5.483581 3.474339 3.465574 2.186568 2.166264 1.096725 4.657980 4.700571 2.724270 6.286184 7.700263 4.906783 4.114416 5.905030 5.950825 2.494743 0.000000 2.486712 2.746550 2.578747 2.182829 4.148520 3.461892 4.912969 4.657917 1.093277 5.229502 3.927932 3.590948 3.300315 2.165637 3.449923 2.314451 3.680538 5.992353 5.611683 0.000000 5.071349 3.474977 4.105948 4.643427 2.170487 4.847601 2.588716 3.980718 5.957832 1.103435 6.253360 4.786638 6.080941 7.110985 7.244035 4.899097 3.587244 2.278992 4.646975 6.198312 0.000000 3.627424 2.902818 2.982081 4.272376 2.194070 4.941363 3.306534 4.528100 5.334313 1.105335 6.355536 3.221987 4.511348 6.632216 7.077971 3.949928 2.357943 3.507591 5.426873 5.298779 1.782446 0.000000 4.249165 2.953711 3.049220 4.305580 2.194091 4.929074 3.253826 4.480693 5.394004 1.106541 6.337829 4.422287 4.990700 6.671255 7.082939 3.617266 2.285974 3.425355 5.359571 5.410004 1.780397 1.778987 0.000000 6.560493 4.689089 6.031466 3.480909 4.932965 2.184159 4.103406 2.716930 3.932769 6.418727 1.096918 6.826164 7.896454 3.445650 2.169193 6.170497 6.844724 4.804978 2.481491 5.024640 6.684345 7.014170 6.975284 0.000000 2.175991 3.469247 2.830102 4.500247 3.782278 5.561163 4.977011 5.739426 4.948211 3.569354 6.736380 1.121020 2.781992 6.218282 7.020945 3.815463 2.698796 5.539275 6.730941 4.523810 4.383903 2.660852 4.037161 7.593946 0.000000 2.117042 3.993459 3.424027 4.504229 4.714266 5.591142 5.734138 6.115034 4.508411 4.986998 6.474127 1.104690 2.685065 5.555709 6.467863 4.205410 3.814800 6.475330 7.070610 3.991027 5.825560 4.246393 5.514748 7.382421 1.800286 0.000000 2.119990 2.631658 2.706606 3.222752 3.113075 4.104534 3.990730 4.415544 3.726772 3.605610 5.157460 1.102939 3.400834 4.842619 5.471637 3.699352 3.149365 4.721346 5.355640 3.604976 4.357965 3.069798 4.338744 5.978813 1.802216 1.788212 0.000000 2.123209 4.077086 2.674276 4.584600 5.225836 6.034334 6.511433 6.850668 4.097845 5.496516 6.852003 3.403035 1.105533 5.225193 6.523903 2.343190 3.059051 7.405838 7.930959 3.080372 6.596826 5.178923 5.320757 7.930957 3.807339 3.672203 4.226549 0.000000 2.120083 4.642319 3.405317 5.152929 5.684575 6.535661 6.936575 7.300725 4.713801 5.881854 7.344473 2.675072 1.104567 5.781322 7.034589 3.601808 3.755940 7.785177 8.357030 3.754786 6.916285 5.276318 5.970953 8.395068 3.096768 2.434124 3.672411 1.789212 0.000000 2.178807 4.240831 2.788710 5.178414 5.018146 6.563321 6.417663 7.070003 5.122933 4.830130 7.618869 2.801111 1.120881 6.406665 7.560137 3.039748 2.601154 7.133196 8.160354 4.268753 5.862821 4.226619 4.686566 8.636568 2.668289 3.142616 3.813383 1.799251 1.799312 0.000000 4.887469 4.687449 4.990466 3.459812 5.919007 3.935711 6.179926 5.366906 2.163077 7.263210 3.431837 5.741482 5.641749 1.095981 2.188875 4.648673 6.094655 7.258246 5.984816 2.495431 8.086377 7.477678 7.531459 4.345738 6.782789 5.918814 5.505854 5.310323 5.849273 6.683988 0.000000 6.511305 5.413247 6.315821 3.964955 6.223316 3.456629 5.887697 4.662298 3.444306 7.736286 2.167212 7.062611 7.593008 2.192872 1.095778 6.172411 7.345002 6.812781 4.820292 4.347887 8.288684 8.162873 8.161894 2.507524 8.043614 7.372423 6.460977 7.416731 7.903576 8.543018 2.515135 0.000000 0.8130703 0.5157420 0.3436798 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. 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 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= 7303 LenP2D= 24570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.43D-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 -597.344503821507 -597.444790332216 -0.100286510710 -597.596228804985 -0.151438472769 -597.594551174687 0.001677630298 -597.598748311503 -0.004197136815 -597.599180330599 -0.000432019097 -597.599203258635 -0.000022928036 -597.599205867617 -0.000002608982 -597.599271748803 -0.000065881185 -597.599272021361 -0.000000272559 -597.599271984653 0.000000036708 -597.599272189268 -0.000000204615 -597.599272192056 -0.000000002787 -597.599272192272 -0.000000000216 -597.599272192304 -0.000000000032 -597.599272192332 -0.000000000029 -597.599272192 16 5.949260368376e+02 -3.317668446743e+03 1.160061095127e+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= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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. 5.68401458e-01 -3.03262452e-01 -4.75347242e-02 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 0.016654660 -0.007892003 0.001441015 0.002522085 0.012263214 0.005320574 -0.002355737 0.009983048 0.004252949 0.009607266 0.007157451 0.002363720 -0.001971601 -0.013575825 -0.000969078 -0.014455746 -0.007919061 -0.004237689 0.010464813 -0.005142486 0.000090003 -0.013753683 0.007323862 -0.000613088 0.019511932 -0.004381306 0.004118781 0.011778418 -0.003425561 0.002286194 0.001808123 -0.015265955 -0.002376739 -0.014841386 0.010272461 0.000429934 -0.014584429 0.010699181 -0.003310048 -0.013799360 0.008747403 -0.000239908 -0.003931515 0.016010435 0.002116912 0.001718891 -0.000545817 -0.003724085 -0.000544522 0.006433040 -0.001941314 0.000233744 -0.005198807 -0.000814122 -0.004610095 -0.002619276 -0.001098790 0.000676504 -0.000297902 -0.001127574 -0.001192148 -0.004645536 0.001625550 0.001352441 -0.002746345 -0.004596902 0.000185774 -0.004213629 -0.001588563 -0.004734720 -0.002982884 -0.001205018 0.008380974 -0.007581323 0.001927907 0.001903254 0.002139884 -0.000587019 0.001178876 -0.000800560 -0.000085109 -0.000339428 -0.000062974 0.003275843 0.001112753 0.000720843 -0.001726164 0.006579938 -0.009233844 0.000507353 0.000669826 0.004993792 0.001006639 -0.005225902 0.001786481 -0.000522163 0.019511932 0.006656226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.607636108885 -597.607646347832 -0.000010238946 -597.607646256302 0.000000091530 -597.607646408473 -0.000000152171 -597.607646418131 -0.000000009658 -597.607646419514 -0.000000001383 -597.607646419603 -0.000000000089 -597.607646419593 0.000000000010 -597.607646420 8 5.944017676801e+02 -3.298242299853e+03 1.150630480797e+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= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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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0.68104 0.84531 0.89640 0.93205 0.14418 0.18193 0.21121 1.17441 0.81410 0.75301 0.53582 0.91268 0.93409 0.75911 -0.02800 0.16199 0.24968 1.17441 0.81414 0.75351 0.53414 0.92544 0.92053 0.76029 0.10733 0.01510 0.24130 0.51390 0.25509 0.51549 0.26057 0.51730 0.25536 0.51596 0.24883 0.51334 0.20489 0.51293 0.25610 0.50968 0.25232 0.50858 0.25620 0.51640 0.24693 0.50897 0.31297 0.51334 0.26467 0.51224 0.23405 0.51363 0.26273 0.51307 0.26033 0.50860 0.30436 0.51657 0.26077 0.51646 0.25847 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 -0.080043 0.244780 -0.572466 0.155418 0.287073 0.424267 -0.440518 -0.481029 -0.360796 -0.856200 -0.445024 -0.625902 -0.615383 -0.266894 -0.246183 0.231003 0.223941 0.227344 0.235210 0.281760 0.230975 0.237999 0.235220 0.236667 0.178065 0.221993 0.253717 0.223640 0.226602 0.187034 0.222658 0.225071 0.00000 5.71181236e-01 -2.10804224e-01 -1.79866243e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4518 -0.5358 -0.0046 1.5475 -79.7825 -83.2107 -93.6417 0.5729 1.2893 1.9831 5.7625 2.3343 -8.0967 0.5729 1.2893 1.9831 -42.4591 -10.4503 -1.7090 -12.8322 3.5049 -4.7012 4.8414 1.2252 1.3370 -4.1365 -2496.4104 -1539.8714 -318.1900 2.3435 91.9984 -17.4990 3.2833 83.8182 -31.9429 -658.6432 -513.0234 -342.7481 -6.1573 26.9282 10.9911 0 -597.6076464 9.212E-9 1.296E-5 4.2842408,1.7354923,-6.0197331,0.4259133,0.9585663,1.4743809 C01 [X(C14H17N1)] 0.5711812 -0.2108042 -0.0017987 @ 0.000021010 0.000012600 0.000020872 0.000006491 0.000018714 -0.000008348 -0.000018338 -0.000016430 0.000019738 0.000021351 0.000021046 0.000011390 -0.000039917 -0.000028286 0.000004373 -0.000022405 -0.000011406 -0.000004847 0.000047786 0.000009546 -0.000006362 0.000001293 0.000030808 -0.000001881 0.000002283 -0.000034250 0.000000144 0.000006508 0.000007739 0.000005550 0.000017817 -0.000003084 0.000002242 -0.000013334 0.000026340 -0.000003524 -0.000016453 0.000001099 0.000002092 -0.000016529 -0.000001701 -0.000004435 0.000016769 0.000009796 -0.000001080 0.000009954 -0.000005463 -0.000012990 -0.000000429 0.000013448 0.000014119 -0.000007017 -0.000005634 0.000002578 0.000005385 -0.000006186 0.000001049 -0.000019329 0.000007396 -0.000006712 -0.000004653 -0.000010534 0.000002986 -0.000000082 0.000000349 -0.000013524 -0.000013329 0.000004958 0.000001790 -0.000000796 0.000003056 -0.000003159 0.000009894 -0.000017605 0.000003629 0.000004506 -0.000006255 -0.000009696 0.000000976 -0.000005030 0.000003518 -0.000004526 -0.000002289 -0.000003073 -0.000001470 -0.000006342 -0.000005000 0.000006567 -0.000003501 -0.000006248 0.000000399 0.000000007 -0.000002192 -0.000000380 -0.000002905 -0.000003001 182.15649999999994 AuxInfo=1/0/N:10,12,13,15,14,11,9,7,8,3,5,6,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:32NC3CC3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s4;s5;s6;s1;s1;s9;s11s14;s3;s3;s7;s8;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000264956 EM64L-G09RevD.01 5-Mar-2018 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:10,12,13,15,14,11,9,7,8,3,5,6,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:32NC3CC3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s4;s5;s6;s1;s1;s9;s11s14;s3;s3;s7;s8;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26572.inp" -scrdir="/scratch/" chk=000264956-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 000264956 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| 0.000201 0.000049 0.030422 0.009340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.700678e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.6023767219 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:10,12,13,15,14,11,9,7,8,3,5,6,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:32NC3CC3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s4;s5;s6;s1;s1;s9;s11s14;s3;s3;s7;s8;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.534341 0.000000 1.491450 1.525551 0.000000 3.192493 1.448586 2.568082 0.000000 3.601838 1.411924 2.554732 2.474161 0.000000 4.557868 2.507902 3.898949 1.449802 2.870525 0.000000 4.826739 2.459607 3.867681 2.836364 1.436434 2.449320 0.000000 5.214089 2.862920 4.387096 2.481619 2.471100 1.431264 1.392395 0.000000 3.162572 2.527082 2.967036 1.437770 3.803314 2.474577 4.273305 3.780856 0.000000 4.028634 2.578845 3.020565 3.897088 1.524031 4.392422 2.534389 3.834004 5.105317 0.000000 5.545633 3.816611 5.061361 2.494742 4.304842 1.434434 3.766221 2.497963 2.835901 5.826727 0.000000 1.475838 3.016396 2.478626 3.758841 3.665833 4.874246 4.776595 5.285147 4.018912 3.905898 5.920615 0.000000 1.475944 3.830156 2.448411 4.503237 4.854248 5.923198 6.170278 6.616738 4.226251 5.010575 6.846185 2.449774 0.000000 4.457647 3.802451 4.363102 2.468410 4.942403 2.839807 5.108692 4.270994 1.397313 6.346115 2.444487 5.222264 5.437417 0.000000 5.513508 4.317523 5.251159 2.869261 5.152293 2.460729 4.910037 3.772502 2.457680 6.658299 1.395451 6.073126 6.652616 1.430941 0.000000 2.097409 2.158839 1.109107 2.799604 3.289891 4.163202 4.486694 4.833754 2.841415 3.829781 5.159582 3.401335 2.602715 4.151896 5.161245 0.000000 2.155375 2.172447 1.116517 3.481884 2.634289 4.669813 4.061556 4.876730 4.056731 2.492345 5.942940 2.805440 2.731924 5.449107 6.266789 1.780780 0.000000 5.707138 3.442111 4.735079 3.932797 2.183080 3.443677 1.096529 2.158654 5.369809 2.695309 4.653572 5.510720 7.008626 6.179497 5.885582 5.396354 4.731783 0.000000 6.285147 3.959623 5.483581 3.474339 3.465574 2.186568 2.166264 1.096726 4.657980 4.700572 2.724270 6.286184 7.700264 4.906784 4.114416 5.905030 5.950825 2.494743 0.000000 2.486712 2.746550 2.578748 2.182830 4.148521 3.461893 4.912969 4.657916 1.093277 5.229502 3.927932 3.590948 3.300316 2.165637 3.449924 2.314451 3.680538 5.992353 5.611683 0.000000 5.071350 3.474977 4.105949 4.643427 2.170487 4.847601 2.588716 3.980718 5.957832 1.103436 6.253360 4.786638 6.080942 7.110986 7.244036 4.899097 3.587245 2.278992 4.646975 6.198313 0.000000 3.627425 2.902819 2.982081 4.272376 2.194071 4.941363 3.306534 4.528100 5.334313 1.105335 6.355536 3.221987 4.511348 6.632217 7.077972 3.949928 2.357944 3.507590 5.426873 5.298780 1.782446 0.000000 4.249165 2.953711 3.049220 4.305580 2.194091 4.929073 3.253826 4.480692 5.394004 1.106540 6.337828 4.422287 4.990701 6.671255 7.082939 3.617266 2.285974 3.425354 5.359570 5.410005 1.780397 1.778987 0.000000 6.560492 4.689089 6.031466 3.480909 4.932964 2.184158 4.103405 2.716930 3.932770 6.418727 1.096917 6.826165 7.896455 3.445651 2.169193 6.170498 6.844724 4.804978 2.481490 5.024640 6.684345 7.014170 6.975284 0.000000 2.175991 3.469247 2.830102 4.500247 3.782278 5.561163 4.977012 5.739425 4.948210 3.569354 6.736380 1.121020 2.781992 6.218282 7.020946 3.815463 2.698796 5.539275 6.730942 4.523810 4.383903 2.660853 4.037161 7.593946 0.000000 2.117042 3.993459 3.424027 4.504230 4.714266 5.591143 5.734139 6.115034 4.508411 4.986998 6.474127 1.104690 2.685066 5.555710 6.467864 4.205410 3.814800 6.475330 7.070610 3.991027 5.825560 4.246393 5.514748 7.382421 1.800286 0.000000 2.119990 2.631658 2.706605 3.222752 3.113075 4.104534 3.990731 4.415544 3.726772 3.605609 5.157460 1.102939 3.400834 4.842620 5.471637 3.699352 3.149365 4.721346 5.355641 3.604976 4.357965 3.069798 4.338744 5.978813 1.802215 1.788212 0.000000 2.123209 4.077087 2.674276 4.584601 5.225836 6.034335 6.511434 6.850667 4.097845 5.496516 6.852004 3.403035 1.105534 5.225193 6.523903 2.343190 3.059051 7.405838 7.930960 3.080372 6.596827 5.178924 5.320757 7.930957 3.807339 3.672203 4.226549 0.000000 2.120082 4.642319 3.405316 5.152929 5.684575 6.535661 6.936576 7.300724 4.713801 5.881854 7.344473 2.675071 1.104567 5.781322 7.034589 3.601808 3.755940 7.785176 8.357030 3.754786 6.916285 5.276317 5.970953 8.395068 3.096767 2.434124 3.672411 1.789212 0.000000 2.178807 4.240832 2.788710 5.178415 5.018146 6.563321 6.417664 7.070002 5.122933 4.830130 7.618869 2.801110 1.120881 6.406665 7.560137 3.039748 2.601154 7.133195 8.160354 4.268753 5.862822 4.226619 4.686566 8.636568 2.668289 3.142616 3.813383 1.799251 1.799312 0.000000 4.887468 4.687449 4.990466 3.459812 5.919006 3.935711 6.179926 5.366905 2.163077 7.263209 3.431837 5.741481 5.641749 1.095980 2.188875 4.648673 6.094654 7.258245 5.984816 2.495430 8.086377 7.477677 7.531458 4.345738 6.782788 5.918814 5.505854 5.310323 5.849273 6.683987 0.000000 6.511305 5.413247 6.315822 3.964955 6.223316 3.456629 5.887697 4.662297 3.444306 7.736286 2.167213 7.062612 7.593009 2.192872 1.095777 6.172412 7.345002 6.812781 4.820292 4.347887 8.288684 8.162873 8.161894 2.507524 8.043614 7.372424 6.460977 7.416731 7.903575 8.543018 2.515135 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:10,12,13,15,14,11,9,7,8,3,5,6,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:32NC3CC3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s4;s5;s6;s1;s1;s9;s11s14;s3;s3;s7;s8;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8130702 0.5157419 0.3436798 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= 7303 LenP2D= 24570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.43D-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 -597.366219058836 -597.456575892095 -0.090356833259 -597.603545775322 -0.146969883227 -597.601954629130 0.001591146192 -597.607143404678 -0.005188775548 -597.607588180719 -0.000444776040 -597.607619733766 -0.000031553047 -597.607623101007 -0.000003367241 -597.607637460322 -0.000014359315 -597.607637661747 -0.000000201424 -597.607637596421 0.000000065326 -597.607637748225 -0.000000151804 -597.607637751644 -0.000000003419 -597.607637752134 -0.000000000490 -597.607637752187 -0.000000000053 -597.607637752208 -0.000000000021 -597.607637752 16 5.944018779334e+02 -3.298242569731e+03 1.150630677323e+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= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023804. 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= 4.67D+02 1.15D+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= 1.02D+02 2.03D+00. 96 vectors produced by pass 2 Test12= 7.09D-15 1.01D-09 XBig12= 4.99D-01 5.76D-02. 96 vectors produced by pass 3 Test12= 7.09D-15 1.01D-09 XBig12= 9.73D-05 9.68D-04. 53 vectors produced by pass 4 Test12= 7.09D-15 1.01D-09 XBig12= 1.50D-08 1.54D-05. 3 vectors produced by pass 5 Test12= 7.09D-15 1.01D-09 XBig12= 1.20D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 7.09D-15 1.01D-09 XBig12= 6.64D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 442 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.417 16.654 193.791 -10.896 5.628 91.277 364.969 42.992 405.070 -33.925 19.976 149.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1927.300S Mon Mar 5 19:38:11 2018 -13.98891 -9.91968 -9.91233 -9.91006 -9.90747 -9.90725 -9.90676 -9.90458 -9.89953 -9.89868 -9.89854 -9.89805 -9.89715 -9.89143 -9.89128 -0.83500 -0.78652 -0.74397 -0.70377 -0.68148 -0.65571 -0.63420 -0.63150 -0.60581 -0.55563 -0.53654 -0.53186 -0.50487 -0.45478 -0.44632 -0.42864 -0.42021 -0.41026 -0.40327 -0.38731 -0.37334 -0.36991 -0.36882 -0.35060 -0.34591 -0.33927 -0.33647 -0.33584 -0.32817 -0.31864 -0.31773 -0.30933 -0.28665 -0.27726 -0.27547 -0.24138 -0.21102 -0.18519 -0.15902 -0.06450 -0.03253 -0.00326 0.05094 0.07608 0.09048 0.10382 0.10872 0.11354 0.11705 0.12428 0.12928 0.13805 0.13924 0.14513 0.14867 0.15064 0.15261 0.16179 0.16885 0.18249 0.18514 0.18643 0.19544 0.20419 0.21081 0.22295 0.22503 0.23768 0.24220 0.25108 0.25680 0.25798 0.26947 0.27807 0.28339 0.29086 0.30737 0.31348 0.31809 0.32884 0.34153 0.34644 0.35238 0.35864 0.36128 0.36796 0.37195 0.37834 0.38152 0.38850 0.39060 0.39765 0.40371 0.40540 0.41554 0.43035 0.43092 0.43941 0.45166 0.46267 0.47598 0.47781 0.49394 0.50715 0.52014 0.53684 0.56077 0.58874 0.59704 0.60573 0.61707 0.63134 0.65193 0.67210 0.69120 0.70486 0.73011 0.74898 0.80761 0.81834 0.84552 0.86039 0.88181 0.88771 0.91358 0.93709 0.95501 0.95658 0.98541 0.99129 1.00281 1.00915 1.02348 1.04206 1.05702 1.08339 1.09889 1.12542 1.14157 1.14671 1.16348 1.18246 1.19183 1.21032 1.23090 1.24235 1.26659 1.29393 1.31406 1.34664 1.41448 1.44366 1.49219 1.54874 22.30758 22.48661 22.54318 22.58053 22.58978 22.60310 22.62419 22.65164 22.65798 22.69314 22.71480 22.75034 22.78292 22.82407 31.52530 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 -0.079968 0.244669 -0.572230 0.155613 0.286933 0.424373 -0.440495 -0.481090 -0.360980 -0.856154 -0.445089 -0.625973 -0.615443 -0.266879 -0.246189 0.230956 0.223906 0.227339 0.235222 0.281796 0.230964 0.237999 0.235218 0.236682 0.178088 0.221983 0.253754 0.223642 0.226607 0.187031 0.222644 0.225070 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 -0.079968 0.244669 -0.117368 0.155613 0.286933 0.424373 -0.213156 -0.245868 -0.079184 -0.151973 -0.208407 0.027853 0.021837 -0.044236 -0.021119 0.00000 5.64065081e-01 2.24304617e-01 -4.48662324e-02 1.97416620e+02 1.66544787e+01 1.93790910e+02 -1.08958730e+01 5.62751670e+00 9.12773925e+01 -10.2981 -0.0009 -0.0002 0.0004 4.6924 10.8421 52.0365 66.9308 76.4573 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 51.9959 66.9226 76.4461 115.7234 154.5854 168.0006 221.4196 229.9622 263.4126 267.8417 298.2972 316.2592 321.4634 367.1255 412.3655 426.5318 432.2776 493.9627 511.3363 514.7805 549.2973 606.7932 658.9964 702.4825 723.0189 753.1092 789.1717 814.1814 827.5082 856.1491 879.2458 894.8405 954.4586 973.3027 985.1985 988.8686 1010.7973 1021.1574 1035.7596 1040.5538 1043.3498 1076.1135 1092.0722 1135.9879 1155.2570 1169.0964 1174.3425 1191.0829 1236.0728 1241.8660 1254.9157 1268.8377 1278.5538 1357.2497 1363.2174 1399.7017 1408.0853 1414.4705 1417.1707 1429.5217 1439.6411 1458.2797 1462.5681 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