Gaussian 09 GINC-KIMIK2075 CBGUSER 000218128 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:14,15,18,10,11,16,17,8,9,12,13,4,5,7,3,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s6;s5;s5;s8;s9;s7;s7;s2;s10s11;s12;s13;s16s17;s3;s4;s4;s2;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2715.inp" -scrdir="/scratch/" chk=000218128.chk nprocshared=4 mem=3GB #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 000218128 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 6 4 14 22 4 5 6 19 20 21 8 9 7 12 13 10 23 11 24 15 25 15 26 16 27 17 28 29 30 31 32 18 33 18 34 35 1.2127 1.4927 1.4886 1.0245 1.551 1.5092 1.5317 1.1235 1.1102 1.1132 1.403 1.4036 1.4969 1.4012 1.4026 1.3978 1.0886 1.3966 1.0923 1.3982 1.0889 1.3989 1.0893 1.3975 1.0912 1.3975 1.0915 1.1021 1.106 1.0997 1.088 1.3992 1.0886 1.3986 1.0887 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 14 4 4 4 5 5 6 2 2 2 3 3 20 3 3 8 1 1 3 6 6 12 5 5 10 5 5 11 8 8 15 9 9 15 7 7 16 7 7 17 2 2 2 29 29 30 10 10 11 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 22 22 5 6 19 6 19 19 3 20 21 20 21 21 8 9 9 3 7 7 12 13 13 10 23 23 11 24 24 15 25 25 15 26 26 16 27 27 17 28 28 29 30 31 30 31 31 11 32 32 18 33 33 18 34 34 17 35 35 112.8506 109.7519 109.2292 109.9798 110.4921 107.4952 110.3154 110.471 108.029 108.0185 110.5885 113.378 108.8429 109.1301 106.8025 119.7728 120.5673 119.6541 122.1124 121.4268 116.455 121.4119 118.5491 120.0319 120.0177 120.2093 119.7721 120.0729 119.8097 120.117 120.2375 119.8 119.9626 120.2066 119.7973 119.9962 119.8345 120.2899 119.8721 119.9503 119.6142 120.435 108.3092 109.9925 114.841 107.3152 108.5744 107.5536 119.8109 120.1102 120.0789 120.1105 119.886 120.0035 119.9714 119.9292 120.0987 120.0953 119.9419 119.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 14 22 22 22 4 4 4 22 22 22 5 5 5 6 6 6 19 19 19 4 4 6 6 19 19 4 4 5 5 19 19 3 3 9 9 3 3 8 8 1 1 3 3 6 6 13 13 6 6 12 12 5 5 23 23 5 5 24 24 8 8 25 25 9 9 26 26 7 7 27 27 7 7 28 28 12 12 33 33 13 13 34 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 4 4 4 4 4 4 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 20 21 3 20 21 29 30 31 29 30 31 2 20 21 2 20 21 2 20 21 8 9 8 9 8 9 1 7 1 7 1 7 10 23 10 23 11 24 11 24 12 13 12 13 16 27 16 27 17 28 17 28 15 25 15 25 15 26 15 26 11 32 11 32 10 32 10 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 -106.1369 134.8512 14.9307 131.7865 12.7746 -107.1459 169.6977 52.6977 -68.7745 -67.9322 175.0678 53.5956 -163.5559 -43.4412 72.7693 74.4214 -165.4638 -49.2533 -43.2392 76.8756 -166.914 105.8339 -73.2864 -132.0386 48.8411 -12.6665 168.2132 31.9972 -147.1348 -89.8278 91.0402 149.3293 -29.8027 -179.2702 0.3895 -0.1417 179.5179 179.3351 -0.8859 0.2137 179.9927 137.3682 -41.663 -43.4934 137.4754 -179.3832 -0.0634 -0.3662 178.9535 179.9215 0.1824 0.8766 -178.8624 -0.0153 179.9341 -179.6765 0.2729 -0.1289 179.8446 -179.9072 0.0662 0.101 -179.9219 -179.8483 0.1288 -0.0288 179.9941 179.9978 0.0207 -0.3138 179.6614 -179.6364 0.3388 -0.7057 179.6052 179.0311 -0.6579 0.4853 -179.6876 -179.4899 0.3372 0.0264 -179.8007 179.7149 -0.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9274 LenP2D= 30427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.32D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00280 0.00385 0.00490 0.00630 0.00740 0.01469 0.01493 0.01791 0.02036 0.02059 0.02077 0.02083 0.02090 0.02102 0.02105 0.02107 0.02107 0.02110 0.02113 0.02114 0.02116 0.02119 0.02122 0.02147 0.03464 0.04680 0.04998 0.05295 0.05647 0.06196 0.06793 0.07378 0.09120 0.12468 0.12838 0.15463 0.15918 0.15982 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16048 0.16070 0.16138 0.17318 0.18345 0.21639 0.21983 0.22001 0.22004 0.22015 0.22360 0.23471 0.23591 0.24810 0.24965 0.25416 0.26770 0.28512 0.30392 0.31056 0.31551 0.32343 0.32641 0.33087 0.33143 0.33484 0.33673 0.34027 0.34553 0.34640 0.34661 0.34897 0.34915 0.34940 0.34953 0.34972 0.35007 0.35094 0.37086 0.41629 0.41652 0.41688 0.41898 0.43647 0.45309 0.45446 0.45672 0.45798 0.45874 0.45917 0.46086 0.49680 0.84574 RFO step: Lambda=-9.99032742D-08. 1 2 3 0.00134074 0.00000132 0.00000000 0.00000083 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.39632 2.78318 2.78357 1.93430 2.95164 2.89681 2.91793 2.08898 2.09858 2.08920 2.68110 2.68302 2.83904 2.68536 2.68749 2.66998 2.07486 2.66906 2.07169 2.67229 2.07127 2.67282 2.07114 2.66692 2.06772 2.66101 2.06923 2.08917 2.08569 2.11074 2.07068 2.67277 2.07016 2.67679 2.07031 2.07102 2.05189 1.98527 1.98535 1.94434 1.91299 1.86796 1.93530 1.90247 1.89901 1.94884 1.95907 1.91216 1.88208 1.88732 1.87137 2.10116 2.10961 2.07121 2.09618 2.09765 2.08907 2.14237 2.06300 2.07777 2.10930 2.08476 2.08911 2.10397 2.08516 2.09401 2.09542 2.09258 2.09518 2.10061 2.08951 2.09307 2.10067 2.09967 2.08261 2.10455 2.05962 2.11902 1.91109 1.90227 1.99799 1.88198 1.88363 1.88350 2.08585 2.09830 2.09903 2.09683 2.09258 2.09377 2.09417 2.09496 2.09405 2.09232 2.09492 2.09594 -2.13519 2.03210 -0.04481 1.76465 -0.35124 -2.42816 3.04785 0.99301 -1.11781 -0.85202 -2.90687 1.26550 -3.01739 -0.85738 1.16085 1.11734 -3.00584 -0.98761 -0.93932 1.22069 -3.04426 1.79606 -1.29218 -2.35147 0.84348 -0.26132 2.93362 0.52222 -2.64517 -1.63157 1.48422 2.55941 -0.60798 -3.09225 0.04250 -0.00284 3.13190 3.09441 -0.05730 0.00527 3.13675 2.97283 -0.15865 -0.14294 3.00876 -3.13310 -0.01459 -0.00169 3.11681 3.14121 -0.00107 0.00934 -3.13294 -0.00123 3.14112 -3.13596 0.00639 -0.00365 3.13608 -3.13507 0.00465 0.00292 -3.13761 -3.13944 0.00322 -0.00050 3.14002 -3.14023 0.00030 -0.00698 3.13272 -3.12571 0.01399 -0.00828 3.13400 3.13402 -0.00689 0.00810 -3.13602 -3.13160 0.00747 -0.00049 -3.13956 3.14042 0.00135 -0.00012 -0.00004 -0.00001 0.00001 0.00001 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00006 -0.00006 0.00001 0.00006 0.00001 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -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 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 -0.00002 -0.00009 0.00002 0.00001 0.00007 0.00008 -0.00007 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00002 0.00000 0.00000 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-0.00002 0.00002 -0.00032 -0.00044 -0.00053 -0.00064 -0.00002 -0.00005 0.00010 0.00007 -0.00001 0.00007 -0.00012 -0.00004 0.00001 0.00002 0.00005 0.00006 0.00005 0.00005 0.00000 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00005 -0.00006 -0.00005 -0.00006 -0.00002 -0.00002 0.00001 0.00002 0.00005 0.00006 -0.00002 -0.00001 -0.00005 0.00000 -0.00005 -0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00008 -0.00011 -0.00015 -0.00001 -0.00010 0.00011 -0.00007 0.00004 0.00005 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00005 0.00000 0.00001 0.00001 0.00004 0.00000 0.00000 0.00006 0.00035 0.00006 -0.00017 0.00003 0.00008 0.00002 -0.00007 0.00012 0.00002 0.00035 -0.00006 -0.00013 -0.00015 -0.00005 0.00020 -0.00023 0.00003 0.00013 -0.00002 -0.00011 0.00002 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 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-0.00013 -0.00029 -0.00005 -0.00020 0.00019 0.00009 0.00009 -0.00001 0.00000 -0.00007 -0.00023 -0.00030 -0.00004 -0.00011 0.00004 -0.00004 0.00006 -0.00007 -0.00001 -0.00014 -0.00003 -0.00002 0.00012 0.00013 -0.00005 0.00000 0.00005 0.00010 0.00007 0.00007 0.00006 0.00006 -0.00003 -0.00003 -0.00008 -0.00008 -0.00002 0.00002 0.00005 0.00009 -0.00003 0.00003 0.00011 0.00017 -0.00001 -0.00003 -0.00006 -0.00008 0.00004 0.00006 -0.00002 0.00000 2.39622 2.78298 2.78344 1.93430 2.95162 2.89700 2.91779 2.08904 2.09864 2.08917 2.68108 2.68304 2.83900 2.68534 2.68753 2.67001 2.07486 2.66907 2.07169 2.67232 2.07127 2.67284 2.07115 2.66694 2.06774 2.66099 2.06925 2.08917 2.08572 2.11082 2.07068 2.67279 2.07016 2.67684 2.07031 2.07102 2.05197 1.98556 1.98528 1.94407 1.91319 1.86806 1.93524 1.90238 1.89915 1.94902 1.95934 1.91206 1.88184 1.88726 1.87130 2.10142 2.10932 2.07125 2.09629 2.09767 2.08894 2.14236 2.06300 2.07778 2.10926 2.08481 2.08910 2.10397 2.08516 2.09401 2.09543 2.09260 2.09516 2.10058 2.08953 2.09308 2.10067 2.09967 2.08262 2.10455 2.05957 2.11907 1.91105 1.90246 1.99793 1.88206 1.88363 1.88334 2.08587 2.09830 2.09901 2.09683 2.09258 2.09377 2.09416 2.09498 2.09404 2.09232 2.09494 2.09592 -2.13700 2.03027 -0.04666 1.76249 -0.35342 -2.43035 3.04923 0.99420 -1.11651 -0.85015 -2.90518 1.26730 -3.01814 -0.85785 1.16015 1.11669 -3.00619 -0.98820 -0.94028 1.22002 -3.04517 1.79694 -1.29140 -2.35056 0.84429 -0.26034 2.93451 0.52244 -2.64471 -1.63110 1.48492 2.55993 -0.60723 -3.09238 0.04222 -0.00289 3.13170 3.09460 -0.05721 0.00536 3.13673 2.97284 -0.15872 -0.14317 3.00845 -3.13314 -0.01470 -0.00166 3.11678 3.14127 -0.00114 0.00933 -3.13308 -0.00126 3.14110 -3.13584 0.00652 -0.00370 3.13608 -3.13502 0.00476 0.00299 -3.13753 -3.13938 0.00329 -0.00053 3.13999 -3.14030 0.00022 -0.00700 3.13274 -3.12566 0.01408 -0.00830 3.13403 3.13413 -0.00672 0.00809 -3.13605 -3.13166 0.00739 -0.00045 -3.13950 3.14040 0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000018 0.006301 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.516965e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 6 4 14 22 4 5 6 19 20 21 8 9 7 12 13 10 23 11 24 15 25 15 26 16 27 17 28 29 30 31 32 18 33 18 34 35 1.2681 1.4728 1.473 1.0236 1.5619 1.5329 1.5441 1.1054 1.1105 1.1056 1.4188 1.4198 1.5024 1.421 1.4222 1.4129 1.098 1.4124 1.0963 1.4141 1.0961 1.4144 1.096 1.4113 1.0942 1.4081 1.095 1.1055 1.1037 1.117 1.0958 1.4144 1.0955 1.4165 1.0956 1.0959 -DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 14 4 4 4 5 5 6 2 2 2 3 3 20 3 3 8 1 1 3 6 6 12 5 5 10 5 5 11 8 8 15 9 9 15 7 7 16 7 7 17 2 2 2 29 29 30 10 10 11 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 22 22 5 6 19 6 19 19 3 20 21 20 21 21 8 9 9 3 7 7 12 13 13 10 23 23 11 24 24 15 25 25 15 26 26 16 27 27 17 28 28 29 30 31 30 31 31 11 32 32 18 33 33 18 34 34 17 35 35 117.5647 113.7474 113.7521 111.4023 109.6065 107.0265 110.8843 109.0032 108.8054 111.6602 112.2466 109.5585 107.8353 108.1356 107.2216 120.3877 120.8719 118.6716 120.1024 120.1862 119.6948 122.749 118.2011 119.0474 120.8538 119.4479 119.6971 120.5487 119.4707 119.9781 120.0588 119.896 120.0452 120.3558 119.7202 119.9239 120.3598 120.3024 119.3248 120.5816 118.0077 121.4106 109.4974 108.9921 114.4765 107.8294 107.9239 107.9168 119.5105 120.2239 120.2656 120.1396 119.896 119.9644 119.9871 120.0326 119.9802 119.8812 120.0302 120.0885 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 14 14 14 22 22 22 4 4 4 22 22 22 5 5 5 6 6 6 19 19 19 4 4 6 6 19 19 4 4 5 5 19 19 3 3 9 9 3 3 8 8 1 1 3 3 6 6 13 13 6 6 12 12 5 5 23 23 5 5 24 24 8 8 25 25 9 9 26 26 7 7 27 27 7 7 28 28 12 12 33 33 13 13 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 4 4 4 4 4 4 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 20 21 3 20 21 29 30 31 29 30 31 2 20 21 2 20 21 2 20 21 8 9 8 9 8 9 1 7 1 7 1 7 10 23 10 23 11 24 11 24 12 13 12 13 16 27 16 27 17 28 17 28 15 25 15 25 15 26 15 26 11 32 11 32 10 32 10 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 -122.3373 116.4308 -2.5675 101.1072 -20.1247 -139.123 174.6292 56.895 -64.0456 -48.8173 -166.5514 72.5079 -172.8836 -49.1245 66.5117 64.0188 -172.2221 -56.5859 -53.8188 69.9403 -174.4235 102.9065 -74.0366 -134.7291 48.3277 -14.9728 168.0841 29.9208 -151.557 -93.4823 85.0398 146.6431 -34.8347 -177.1726 2.4352 -0.163 179.4449 177.2966 -3.2829 0.302 179.7225 170.3309 -9.0901 -8.19 172.389 -179.5134 -0.8361 -0.097 178.5802 179.9781 -0.0611 0.5351 -179.5041 -0.0705 179.9731 -179.6774 0.3662 -0.2089 179.6842 -179.6265 0.2666 0.1673 -179.7716 -179.8764 0.1848 -0.0287 179.9101 -179.9216 0.0172 -0.4 179.4917 -179.0901 0.8015 -0.4743 179.5648 179.5662 -0.3946 0.4641 -179.6805 -179.4275 0.4279 -0.0282 -179.8834 179.9327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:14,15,18,10,11,16,17,8,9,12,13,4,5,7,3,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s6;s5;s5;s8;s9;s7;s7;s2;s10s11;s12;s13;s16s17;s3;s4;s4;s2;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.367746 0.000000 2.406626 2.462945 0.000000 2.833648 1.492731 1.550986 0.000000 3.215846 3.779139 1.509226 2.506585 0.000000 1.212743 3.078449 1.531725 2.532802 2.495825 0.000000 2.367349 4.096313 2.574797 3.833189 3.358606 1.496853 0.000000 4.544232 4.593506 2.519694 3.472910 1.402954 3.658401 4.167951 0.000000 3.228481 4.599332 2.530320 3.186070 1.403621 2.971188 3.962209 2.426319 0.000000 5.562373 5.889683 3.805716 4.651739 2.425715 4.800994 5.270976 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-44.4650 -881.2463 -695.3419 -484.3097 9.5847 22.5173 -39.0330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:14,15,18,10,11,16,17,8,9,12,13,4,5,7,3,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s6;s5;s5;s8;s9;s7;s7;s2;s10s11;s12;s13;s16s17;s3;s4;s4;s2;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.173824 0.000000 2.440569 2.511369 0.000000 2.807713 1.472798 1.561941 0.000000 3.298453 3.858695 1.532925 2.556752 0.000000 1.268078 3.021378 1.544103 2.538211 2.534107 0.000000 2.404354 4.168853 2.634328 3.892941 3.386340 1.502356 0.000000 4.655104 4.734662 2.561858 3.516168 1.418779 3.729637 4.265138 0.000000 3.331142 4.638593 2.568894 3.262214 1.419792 3.022467 3.948280 2.441657 0.000000 5.705482 6.030336 3.865638 4.710726 2.462784 4.898135 5.374605 1.412894 2.824774 0.000000 4.684663 5.954066 3.867709 4.522844 2.459508 4.380235 5.123138 2.818540 1.412404 2.443499 0.000000 3.697726 4.857765 3.044887 4.504608 3.506515 2.566358 1.421033 3.911409 4.332286 4.963934 5.298581 0.000000 2.822538 5.039154 3.916935 4.972269 4.679191 2.509774 1.422156 5.636146 4.990670 6.667329 6.127600 2.450372 0.000000 3.334950 1.473002 3.646690 2.519262 4.933853 3.699928 4.877243 5.990070 5.407971 7.216402 6.739837 5.837938 5.417777 0.000000 5.721875 6.554442 4.380866 5.128130 2.848836 5.165245 5.741363 2.448989 2.452456 1.414117 1.414394 5.574571 6.884373 7.545409 0.000000 4.857563 6.130444 4.454673 5.894593 4.836026 3.852504 2.457286 5.082834 5.574724 5.984099 6.403879 1.411272 2.824949 7.046386 6.591156 0.000000 4.228723 6.270264 5.089052 6.256259 5.743948 3.814050 2.458275 6.504702 6.102560 7.460013 7.108350 2.828713 1.408146 6.697235 7.733737 2.450136 0.000000 5.072912 6.742078 5.308517 6.648120 5.811214 4.341219 2.839683 6.274537 6.353368 7.166208 7.231798 2.448798 2.446059 7.420076 7.607052 1.414371 1.416499 0.000000 3.263411 2.680268 1.105440 2.161670 2.162273 2.169497 2.747852 2.633220 3.455686 4.041991 4.618178 2.733333 4.100682 4.021445 4.857289 4.065414 5.083849 5.071921 0.000000 3.857636 2.154256 2.176107 1.110519 2.690455 3.483946 4.753469 3.274542 3.475278 4.356422 4.508556 5.134436 5.942806 3.253671 4.882610 6.524280 7.174903 7.426436 2.534218 0.000000 2.522325 2.116971 2.176445 1.105556 2.832659 2.722724 4.214986 4.003596 3.028005 5.010619 4.269721 5.046780 5.122529 2.538842 5.124510 6.431653 6.489063 7.051550 3.066488 1.783954 0.000000 4.152777 1.023588 3.093251 2.105006 4.368059 3.836979 4.837848 4.989508 5.312954 6.294888 6.553626 5.310202 5.775512 2.105242 6.981446 6.533322 6.911304 7.243862 2.947622 2.332574 2.919695 0.000000 5.089632 4.653082 2.758835 3.676275 2.179488 4.024315 4.405997 1.097967 3.437483 2.176898 3.916487 3.831518 5.821776 6.039746 3.441710 4.929561 6.596014 6.223301 2.376382 3.356993 4.412995 4.708045 0.000000 2.659405 4.482564 2.770130 3.238989 2.179264 2.769509 3.835888 3.435917 1.096289 3.921050 2.178099 4.557497 4.647274 4.972988 3.444535 5.788608 5.861611 6.352792 3.814438 3.706513 2.704290 5.305884 4.344293 0.000000 6.719546 6.809629 4.738052 5.561683 3.452556 5.833360 6.190187 2.177472 3.920830 1.096067 3.438682 5.584882 7.504085 8.073230 2.180178 6.474415 8.189605 7.739007 4.722642 5.090724 5.963075 6.948644 2.503162 5.017108 0.000000 5.128174 6.691508 4.742373 5.279278 3.449220 5.048669 5.798485 3.914533 2.175084 3.437760 1.096003 6.106859 6.635096 7.306427 2.179069 7.152189 7.612200 7.845715 5.584918 5.323637 4.832471 7.364246 5.012485 2.503549 4.346257 0.000000 4.052188 4.690081 2.684207 4.174298 2.932445 2.804069 2.187614 3.022485 3.988334 4.108578 4.860396 1.094189 3.446939 5.867954 4.916335 2.168297 3.922732 3.435259 2.176160 4.590569 4.842995 5.013183 2.799067 4.451613 4.639976 5.789594 0.000000 2.460131 4.972704 4.202591 4.985237 5.032819 2.670328 2.164272 6.167984 5.148769 7.192511 6.336408 3.431808 1.094992 5.055629 7.268928 3.919630 2.188394 3.448258 4.583584 6.038311 4.937452 5.812196 6.450052 4.582715 8.111292 6.722542 4.338815 0.000000 4.065908 2.116367 4.427237 3.445034 5.825786 4.368429 5.324486 6.814449 6.403318 8.103862 7.760261 6.245488 5.722195 1.105543 8.524270 7.333384 6.886909 7.615750 4.600404 4.130921 3.617175 2.399950 6.737157 5.981456 8.914896 8.355897 6.348404 5.357681 0.000000 2.561000 2.108565 3.597851 2.761194 4.826820 3.238195 4.403525 6.047527 5.090487 7.227280 6.445987 5.554051 4.748166 1.103699 7.402620 6.722792 6.069624 6.944031 4.160992 3.704153 2.485734 2.984361 6.241827 4.475663 8.166854 6.908506 5.746264 4.227795 1.785380 0.000000 4.044418 2.186472 4.285965 2.902867 5.373084 4.516848 5.817930 6.402994 5.704248 7.521702 6.935762 6.773999 6.393443 1.116954 7.759720 8.037198 7.714321 8.452048 4.757485 3.375786 2.682375 2.617635 6.521628 5.250209 8.375291 7.424339 6.719899 5.975008 1.797183 1.795615 0.000000 6.742588 7.621681 5.476560 6.183006 3.944588 6.227846 6.748139 3.443046 3.445688 2.181836 2.182532 6.527203 7.842296 8.590767 1.095755 7.446790 8.626511 8.451378 5.932340 5.878968 6.132352 8.030302 4.347473 4.349738 2.514483 2.513407 5.871108 8.229074 9.585944 8.440483 8.752577 0.000000 5.826905 6.830343 5.088781 6.553859 5.314890 4.738589 3.448584 5.274175 6.142587 6.059521 6.825818 2.175528 3.920402 7.865904 6.793397 1.095481 3.443017 2.179053 4.553509 7.049781 7.179156 7.117627 4.987866 6.510596 6.371559 7.625066 2.493218 5.015047 8.142651 7.636365 8.839940 7.571811 0.000000 4.880625 7.049842 6.053280 7.123522 6.732006 4.683495 3.450146 7.555289 6.979572 8.483996 7.971826 3.924271 2.174249 7.302199 8.675442 3.442877 1.095560 2.181204 6.104133 8.093865 7.270525 7.722478 7.679548 6.628799 9.234718 8.383029 5.018282 2.527188 7.415088 6.592616 8.311871 9.542854 4.348224 0.000000 6.144211 7.784280 6.378714 7.727494 6.833136 5.437077 3.935616 7.201048 7.365278 8.021289 8.165593 3.441284 3.439082 8.451681 8.473472 2.180135 2.182678 1.095935 6.086408 8.486642 8.146793 8.245710 7.105749 7.387601 8.516559 8.755773 4.337926 4.357637 8.587444 7.978401 9.499977 9.259641 2.509998 2.513385 0.000000 0.4613100 0.3271241 0.2274432 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= 208 209 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9238 LenP2D= 30120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.00D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.542688446994 -748.647763801548 -0.105075354554 -748.760315851985 -0.112552050437 -747.911250474530 0.849065377455 -748.737600182875 -0.826349708346 -748.838594448103 -0.100994265228 -748.839434709371 -0.000840261268 -748.839679424063 -0.000244714692 -748.839699420338 -0.000019996275 -748.839961257675 -0.000261837337 -748.839961264955 -0.000000007280 -748.839961732562 -0.000000467607 -748.839961874873 -0.000000142310 -748.839961904522 -0.000000029649 -748.839961905795 -0.000000001273 -748.839961905900 -0.000000000105 -748.839961905914 -0.000000000014 -748.839961905909 0.000000000004 -748.839961906 18 7.457413401320e+02 -4.235045005871e+03 1.494048404297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95435459e-01 -2.18610821e-01 -7.17707215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003566101 0.037723217 0.065606651 -0.008412676 0.005495982 0.013906577 -0.001112264 0.002713198 -0.011892963 0.002777303 -0.000124758 -0.007553547 0.007600234 0.001168273 -0.002437286 0.006613160 -0.034060361 -0.059099108 -0.007415281 0.005474976 0.004050708 -0.000270273 -0.001139640 -0.004867547 0.000872563 0.005289140 0.007543902 -0.003339815 -0.005556857 -0.008850015 -0.004142853 -0.001523200 0.009385921 -0.007587637 -0.005821991 -0.006356781 0.003659207 0.007309459 0.006142853 0.012383477 -0.004017890 -0.004771669 -0.006672557 -0.008152769 0.002460157 -0.001266775 -0.008648051 -0.003574037 0.007471067 0.005821805 0.002630030 0.009276751 -0.006088177 -0.003113655 -0.006421768 0.001162161 0.010675277 0.003060181 -0.000220711 -0.000615326 0.001885696 0.001207517 -0.001904743 -0.000219015 0.001606008 -0.005466668 0.002730866 0.001665438 -0.004589472 0.001252353 0.000995010 0.001881047 -0.001590020 -0.003019077 -0.003666050 -0.001623239 -0.000972880 0.004152590 -0.002060392 -0.000806064 -0.000348868 -0.000837472 0.002293690 0.001224524 0.001289921 0.003047954 -0.000243378 -0.002371857 0.001440367 -0.002954422 -0.006648922 0.004607610 0.004155305 -0.003204563 -0.004169510 0.000804452 -0.000225988 -0.004455371 -0.001707434 0.004305987 0.001965111 0.000557371 0.003810701 -0.002209610 -0.001164396 0.065606651 0.011051043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.854435014269 -748.854482391992 -0.000047377723 -748.854479140030 0.000003251962 -748.854482866582 -0.000003726552 -748.854482936340 -0.000000069758 -748.854482952201 -0.000000015861 -748.854482952839 -0.000000000638 -748.854482952880 -0.000000000041 -748.854482952848 0.000000000032 -748.854482953 9 7.449330156866e+02 -4.195114345800e+03 1.474684064749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.51358 0.27213 0.51039 0.22554 0.51232 0.29484 0.51588 0.25555 0.51574 0.25525 0.51555 0.25299 0.51554 0.25273 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.240205 -0.320516 -0.329084 -0.463515 0.508151 0.134654 0.309436 -0.455286 -0.392766 -0.228028 -0.228854 -0.348852 -0.358738 -0.643689 -0.246228 -0.251165 -0.231538 -0.226169 0.229235 0.226858 0.241544 0.258274 0.230259 0.265402 0.224932 0.225810 0.243371 0.274738 0.214291 0.264069 0.192840 0.228565 0.229013 0.231464 0.231725 0.00000 -4.30755949e-02 -4.86872877e-01 -8.78972304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1095 -1.2375 -2.2341 2.5563 -96.0650 -101.2072 -100.7855 -2.2021 1.2952 -0.7305 3.2876 -1.8546 -1.4330 -2.2021 1.2952 -0.7305 74.9203 -11.1402 12.7873 -11.1273 -44.2896 20.6649 -8.5026 -16.9896 -14.8476 15.2427 -3504.7205 -2415.2575 -644.8822 -68.7791 81.2248 -26.8478 -28.6318 42.8535 -20.0400 -931.0508 -692.5759 -494.7490 24.7877 4.1765 -11.9775 0 -748.854483 5.489E-9 2.804E-5 2.4442464,-1.3788676,-1.0653788,-1.6371773,0.9629265,-0.5431095 C01 [X(C16H17N1O1)] -0.0430756 -0.4868729 -0.8789723 @ 0.000019958 -0.000081667 -0.000088884 -0.000062819 -0.000028285 0.000045097 0.000093221 0.000045159 0.000050721 0.000033188 0.000044100 -0.000030471 -0.000053089 -0.000051062 -0.000062679 -0.000040191 0.000093103 0.000105329 -0.000019762 -0.000038143 -0.000025965 0.000017459 0.000002889 0.000010015 0.000011780 0.000030556 0.000008073 -0.000005211 -0.000004651 -0.000008254 -0.000000698 -0.000004511 0.000022313 -0.000014461 0.000022351 0.000005358 0.000021784 -0.000006520 0.000009149 0.000039362 -0.000020245 -0.000022172 -0.000006990 -0.000006063 0.000001199 0.000002049 -0.000007857 -0.000006719 0.000002261 0.000020557 0.000008616 0.000008712 -0.000015554 -0.000015395 -0.000003538 -0.000008795 -0.000014893 -0.000010207 -0.000017817 0.000001201 -0.000000551 -0.000001646 -0.000001658 0.000021203 0.000016830 -0.000006316 -0.000007569 0.000002435 -0.000000676 -0.000000067 0.000000365 0.000006342 -0.000004214 -0.000001862 0.000000674 -0.000001867 -0.000000168 0.000002381 -0.000008794 0.000000104 -0.000005477 -0.000001040 0.000008795 -0.000000270 -0.000007925 0.000001879 -0.000009490 -0.000006905 0.000012723 0.000009321 -0.000018563 0.000000931 0.000017032 -0.000000020 -0.000003366 0.000002717 -0.000001421 0.000000827 -0.000006625 0.000002488 -0.000003959 0.000000953 0.000002437 -0.000001431 -0.000000548 222.1772999999999 AuxInfo=1/0/N:14,15,18,10,11,16,17,8,9,12,13,4,5,7,3,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s6;s5;s5;s8;s9;s7;s7;s2;s10s11;s12;s13;s16s17;s3;s4;s4;s2;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000218128 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:14,15,18,10,11,16,17,8,9,12,13,4,5,7,3,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s6;s5;s5;s8;s9;s7;s7;s2;s10s11;s12;s13;s16s17;s3;s4;s4;s2;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3516.inp" -scrdir="/scratch/" chk=000218128-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 000218128 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000042 0.083786 0.029225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.104687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1226.6427550137 214 500 214 64 64 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:14,15,18,10,11,16,17,8,9,12,13,4,5,7,3,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s6;s5;s5;s8;s9;s7;s7;s2;s10s11;s12;s13;s16s17;s3;s4;s4;s2;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.173824 0.000000 2.440568 2.511369 0.000000 2.807713 1.472798 1.561941 0.000000 3.298452 3.858696 1.532926 2.556752 0.000000 1.268078 3.021379 1.544104 2.538212 2.534107 0.000000 2.404353 4.168853 2.634329 3.892941 3.386340 1.502355 0.000000 4.655104 4.734663 2.561858 3.516168 1.418779 3.729637 4.265138 0.000000 3.331142 4.638593 2.568894 3.262215 1.419791 3.022466 3.948280 2.441657 0.000000 5.705482 6.030337 3.865639 4.710727 2.462784 4.898135 5.374606 1.412894 2.824774 0.000000 4.684662 5.954067 3.867709 4.522844 2.459508 4.380235 5.123138 2.818541 1.412404 2.443499 0.000000 3.697726 4.857765 3.044887 4.504608 3.506516 2.566359 1.421034 3.911410 4.332287 4.963935 5.298582 0.000000 2.822537 5.039154 3.916935 4.972269 4.679191 2.509773 1.422156 5.636146 4.990669 6.667330 6.127600 2.450372 0.000000 3.334951 1.473002 3.646690 2.519262 4.933854 3.699928 4.877243 5.990071 5.407971 7.216402 6.739837 5.837938 5.417776 0.000000 5.721874 6.554442 4.380866 5.128130 2.848836 5.165245 5.741363 2.448988 2.452456 1.414117 1.414394 5.574571 6.884373 7.545410 0.000000 4.857563 6.130445 4.454674 5.894594 4.836026 3.852503 2.457287 5.082834 5.574723 5.984099 6.403879 1.411271 2.824950 7.046387 6.591156 0.000000 4.228722 6.270265 5.089052 6.256259 5.743948 3.814049 2.458275 6.504702 6.102560 7.460014 7.108350 2.828713 1.408147 6.697235 7.733737 2.450136 0.000000 5.072912 6.742078 5.308517 6.648120 5.811214 4.341219 2.839683 6.274538 6.353368 7.166209 7.231798 2.448798 2.446060 7.420076 7.607052 1.414371 1.416498 0.000000 3.263411 2.680269 1.105440 2.161671 2.162274 2.169498 2.747852 2.633220 3.455686 4.041991 4.618178 2.733333 4.100682 4.021446 4.857289 4.065414 5.083848 5.071921 0.000000 3.857636 2.154256 2.176106 1.110519 2.690455 3.483946 4.753469 3.274541 3.475277 4.356421 4.508555 5.134436 5.942806 3.253672 4.882609 6.524280 7.174902 7.426436 2.534218 0.000000 2.522325 2.116972 2.176444 1.105556 2.832659 2.722724 4.214986 4.003595 3.028004 5.010618 4.269720 5.046780 5.122528 2.538843 5.124510 6.431653 6.489063 7.051550 3.066489 1.783955 0.000000 4.152776 1.023587 3.093251 2.105006 4.368059 3.836980 4.837848 4.989508 5.312953 6.294888 6.553626 5.310202 5.775512 2.105242 6.981446 6.533322 6.911304 7.243862 2.947623 2.332574 2.919695 0.000000 5.089631 4.653082 2.758834 3.676275 2.179487 4.024315 4.405996 1.097967 3.437483 2.176899 3.916487 3.831517 5.821776 6.039746 3.441710 4.929560 6.596013 6.223301 2.376381 3.356992 4.412994 4.708045 0.000000 2.659405 4.482565 2.770131 3.238990 2.179264 2.769509 3.835888 3.435918 1.096290 3.921050 2.178099 4.557497 4.647273 4.972989 3.444535 5.788608 5.861611 6.352792 3.814438 3.706514 2.704290 5.305884 4.344293 0.000000 6.719546 6.809629 4.738052 5.561683 3.452556 5.833360 6.190187 2.177472 3.920829 1.096067 3.438682 5.584883 7.504085 8.073230 2.180177 6.474415 8.189605 7.739007 4.722641 5.090723 5.963074 6.948644 2.503163 5.017108 0.000000 5.128174 6.691508 4.742373 5.279278 3.449219 5.048669 5.798485 3.914533 2.175084 3.437760 1.096002 6.106859 6.635095 7.306427 2.179070 7.152189 7.612200 7.845716 5.584918 5.323636 4.832470 7.364246 5.012485 2.503549 4.346257 0.000000 4.052188 4.690081 2.684207 4.174298 2.932445 2.804068 2.187614 3.022485 3.988334 4.108579 4.860396 1.094189 3.446939 5.867954 4.916334 2.168297 3.922732 3.435260 2.176159 4.590568 4.842994 5.013183 2.799066 4.451613 4.639976 5.789593 0.000000 2.460131 4.972705 4.202592 4.985237 5.032819 2.670328 2.164273 6.167984 5.148769 7.192512 6.336408 3.431808 1.094992 5.055629 7.268928 3.919631 2.188395 3.448258 4.583585 6.038311 4.937452 5.812196 6.450052 4.582714 8.111292 6.722542 4.338815 0.000000 4.065908 2.116367 4.427236 3.445034 5.825786 4.368430 5.324485 6.814449 6.403319 8.103863 7.760261 6.245488 5.722194 1.105543 8.524270 7.333384 6.886909 7.615750 4.600405 4.130921 3.617176 2.399950 6.737157 5.981457 8.914896 8.355897 6.348403 5.357681 0.000000 2.561000 2.108565 3.597851 2.761194 4.826820 3.238195 4.403525 6.047528 5.090487 7.227281 6.445987 5.554051 4.748165 1.103699 7.402621 6.722792 6.069624 6.944030 4.160992 3.704153 2.485734 2.984361 6.241826 4.475664 8.166854 6.908506 5.746264 4.227794 1.785379 0.000000 4.044418 2.186472 4.285964 2.902867 5.373084 4.516848 5.817930 6.402994 5.704248 7.521702 6.935762 6.773999 6.393442 1.116954 7.759720 8.037198 7.714321 8.452048 4.757485 3.375786 2.682375 2.617635 6.521628 5.250210 8.375291 7.424339 6.719898 5.975008 1.797183 1.795615 0.000000 6.742588 7.621682 5.476560 6.183006 3.944588 6.227846 6.748140 3.443046 3.445688 2.181836 2.182532 6.527204 7.842296 8.590767 1.095755 7.446790 8.626511 8.451379 5.932341 5.878968 6.132352 8.030302 4.347473 4.349738 2.514484 2.513407 5.871108 8.229075 9.585945 8.440484 8.752578 0.000000 5.826905 6.830343 5.088782 6.553859 5.314890 4.738589 3.448584 5.274175 6.142586 6.059521 6.825818 2.175528 3.920402 7.865904 6.793396 1.095481 3.443017 2.179053 4.553508 7.049780 7.179156 7.117627 4.987865 6.510596 6.371558 7.625065 2.493218 5.015047 8.142651 7.636364 8.839940 7.571811 0.000000 4.880625 7.049843 6.053281 7.123522 6.732007 4.683495 3.450146 7.555289 6.979573 8.483997 7.971827 3.924271 2.174250 7.302199 8.675442 3.442877 1.095561 2.181204 6.104133 8.093865 7.270525 7.722478 7.679548 6.628799 9.234718 8.383029 5.018282 2.527188 7.415088 6.592616 8.311871 9.542855 4.348224 0.000000 6.144211 7.784281 6.378715 7.727495 6.833137 5.437078 3.935617 7.201048 7.365278 8.021290 8.165594 3.441284 3.439083 8.451682 8.473473 2.180136 2.182678 1.095935 6.086408 8.486642 8.146793 8.245711 7.105748 7.387601 8.516559 8.755773 4.337926 4.357638 8.587444 7.978402 9.499978 9.259642 2.509999 2.513385 0.000000 C16H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:14,15,18,10,11,16,17,8,9,12,13,4,5,7,3,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s6;s5;s5;s8;s9;s7;s7;s2;s10s11;s12;s13;s16s17;s3;s4;s4;s2;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4613099 0.3271241 0.2274432 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= 10153 NPrTT= 51789 LenC2= 9238 LenP2D= 30120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.00D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.564630916238 -748.662263900314 -0.097632984076 -748.734829765127 -0.072565864813 -748.148791904240 0.586037860887 -748.802697074613 -0.653905170373 -748.850870381735 -0.048173307121 -748.854131641538 -0.003261259804 -748.854501729744 -0.000370088206 -748.854520156039 -0.000018426294 -748.854522757329 -0.000002601290 -748.854490650007 0.000032107322 -748.854490743144 -0.000000093137 -748.854490849184 -0.000000106039 -748.854491016515 -0.000000167331 -748.854491036080 -0.000000019565 -748.854491037135 -0.000000001055 -748.854491037195 -0.000000000059 -748.854491037186 0.000000000008 -748.854491037 18 7.449330230152e+02 -4.195114662678e+03 1.474684393612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605902. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 3.43D+02 8.66D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 9.04D+01 1.49D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 3.08D-01 4.35D-02. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 7.62D-05 6.67D-04. 72 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 1.88D-08 1.25D-05. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 1.73D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 8.24D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 498 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.548 7.736 180.599 2.011 20.508 151.924 333.918 14.988 319.936 6.432 79.776 335.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2527.800S 2017-11-29T16:29:51.000+01:00 -18.75004 -13.97081 -9.98473 -9.91950 -9.91834 -9.91826 -9.91712 -9.91637 -9.91506 -9.91366 -9.91092 -9.90881 -9.90792 -9.90698 -9.90624 -9.90592 -9.90192 -9.89817 -0.94501 -0.80805 -0.78456 -0.77832 -0.71933 -0.69114 -0.68231 -0.67426 -0.65183 -0.60661 -0.57456 -0.55415 -0.54834 -0.54385 -0.52690 -0.49080 -0.46791 -0.45372 -0.43752 -0.42360 -0.41107 -0.40858 -0.39899 -0.38957 -0.38517 -0.38082 -0.37552 -0.37159 -0.35920 -0.35041 -0.34158 -0.33570 -0.32529 -0.31780 -0.31483 -0.31010 -0.30709 -0.30269 -0.29353 -0.28995 -0.23633 -0.23255 -0.22648 -0.22252 -0.19787 -0.15513 -0.09367 -0.04532 -0.03876 -0.03658 -0.00513 0.07006 0.08043 0.09160 0.09792 0.10422 0.11343 0.11574 0.12103 0.12591 0.13033 0.13477 0.13613 0.14401 0.15182 0.15751 0.16129 0.16929 0.17354 0.17977 0.18678 0.19834 0.19923 0.20527 0.20981 0.21690 0.22662 0.22848 0.23702 0.24787 0.25038 0.26842 0.27396 0.27523 0.27851 0.28223 0.29266 0.29835 0.30926 0.31688 0.32350 0.32822 0.33540 0.34200 0.34570 0.35167 0.35542 0.36086 0.37013 0.37391 0.37775 0.38161 0.38929 0.39410 0.39872 0.40167 0.40453 0.41414 0.41956 0.42261 0.42706 0.43239 0.44123 0.44907 0.47348 0.47944 0.48129 0.49592 0.50243 0.51639 0.52709 0.54182 0.55008 0.57529 0.58021 0.59006 0.60618 0.61044 0.62000 0.62560 0.64427 0.64851 0.66460 0.67359 0.69181 0.71473 0.72326 0.72543 0.76096 0.79104 0.80885 0.83211 0.84726 0.88207 0.88586 0.90455 0.90712 0.91708 0.92241 0.94963 0.96314 0.97798 0.98289 0.99659 1.02118 1.03074 1.04500 1.06339 1.08041 1.08599 1.12029 1.12391 1.13270 1.15422 1.17577 1.18848 1.20465 1.21719 1.25954 1.29823 1.30997 1.33830 1.36789 1.41318 1.48280 1.49976 1.52701 1.76981 22.28657 22.37228 22.51181 22.53070 22.54821 22.55725 22.56645 22.60416 22.61398 22.66056 22.67682 22.68546 22.69261 22.71716 22.77573 22.78025 31.50711 41.58517 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.240214 -0.320581 -0.328981 -0.463538 0.507964 0.134722 0.309487 -0.455280 -0.392608 -0.228020 -0.228893 -0.348919 -0.358800 -0.643613 -0.246220 -0.251146 -0.231612 -0.226175 0.229261 0.226869 0.241502 0.258292 0.230266 0.265331 0.224935 0.225832 0.243402 0.274778 0.214274 0.264057 0.192845 0.228559 0.229005 0.231494 0.231727 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.240214 -0.062289 -0.099720 0.004833 0.507964 0.134722 0.309487 -0.225014 -0.127278 -0.003086 -0.003061 -0.105517 -0.084022 0.027564 -0.017661 -0.022141 -0.000118 0.005552 0.00000 -6.25942292e-02 -4.89300194e-01 -8.76562943e-01 2.03548252e+02 7.73617003e+00 1.80598825e+02 2.01114133e+00 2.05082447e+01 1.51924086e+02 -6.8153 -6.3228 -3.3416 -0.0010 -0.0008 -0.0005 22.5418 28.6996 41.4413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3235 28.6137 41.4296 50.5382 66.3992 79.0101 128.9631 141.1764 157.2964 189.1427 208.0046 248.3390 278.4659 333.6740 356.0057 396.4923 399.6978 404.3998 418.3871 479.5203 525.8971 544.3697 583.9257 612.6067 614.1853 645.3160 686.2718 694.2557 707.7010 742.3937 765.1419 787.0996 849.6510 854.0860 857.1499 907.5209 929.3855 941.1126 959.1453 978.9392 985.7917 988.8587 990.2470 992.7010 996.7637 1006.9639 1025.4676 1027.7555 1055.8832 1080.2654 1085.8731 1111.4013 1138.2764 1166.5256 1171.7475 1172.5348 1186.8287 1189.9235 1193.8260 1220.1758 1243.4103 1278.2733 1314.8719 1330.5968 1347.6343 1355.9942 1381.1616 1387.2204 1429.2964 1435.1586 1440.3078 1449.4095 1458.5995 1472.6797 1478.5873 1479.5672 1498.1486 1562.1671 1589.6144 1595.0166 1608.1411 1611.6327 2880.8641 2955.8881 3020.8322 3022.2495 3050.3001 3081.7586 3108.0091 3123.1031 3127.2273 3134.0152 3138.6629 3144.6384 3151.2017 3160.7493 3161.9733 3169.7132 3509.1032 5.1931 3.7339 3.9185 2.5894 3.5555 3.3646 6.1955 3.7263 4.7242 1.3368 2.6095 4.3491 4.5489 6.4779 1.8905 3.3863 3.6295 2.8377 3.9901 4.4542 3.0271 1.7164 3.2716 6.2968 6.3805 4.6953 5.3119 1.7187 1.7260 2.6365 1.8511 2.5648 2.4438 1.5278 1.2500 2.3213 1.8573 1.4803 3.2628 1.3897 1.4778 4.1272 3.8864 2.4175 1.3311 1.3449 2.2515 2.1784 3.0417 1.5892 1.6285 1.2915 1.5360 3.3152 1.0951 1.0657 1.2114 1.1783 1.7527 2.3360 1.9421 1.5138 1.3169 1.2584 1.3479 1.2347 7.5170 9.2457 1.1310 2.2463 2.1668 1.2072 1.1188 1.0646 2.2023 2.2332 1.0483 7.5674 6.0159 6.4500 5.9770 6.3723 1.0553 1.0655 1.0837 1.0756 1.0970 1.1005 1.0877 1.0859 1.0851 1.0912 1.0885 1.0958 1.0926 1.0956 1.1014 1.1007 1.0757 0.0015 0.0018 0.0040 0.0039 0.0092 0.0124 0.0607 0.0438 0.0689 0.0282 0.0665 0.1580 0.2078 0.4249 0.1412 0.3136 0.3416 0.2734 0.4115 0.6034 0.4933 0.2997 0.6572 1.3923 1.4181 1.1520 1.4740 0.4881 0.5093 0.8561 0.6385 0.9362 1.0394 0.6566 0.5411 1.1264 0.9452 0.7725 1.7685 0.7847 0.8461 2.3778 2.2454 1.4036 0.7792 0.8035 1.3950 1.3557 1.9980 1.0927 1.1313 0.9399 1.1726 2.6580 0.8859 0.8633 1.0053 0.9830 1.4717 2.0491 1.7691 1.4573 1.3415 1.3127 1.4423 1.3376 8.4486 10.4829 1.3614 2.7260 2.6484 1.4942 1.4024 1.3604 2.8368 2.8804 1.3863 10.8806 8.9564 9.6680 9.1071 9.7517 5.1605 5.4850 5.8268 5.7887 6.0140 6.1582 6.1907 6.2402 6.2523 6.3148 6.3177 6.3847 6.3926 6.4489 6.4878 6.5154 7.8042 1.5632 0.1207 0.1709 0.7460 0.6084 1.3378 1.1137 0.6483 0.6932 1.8643 0.6707 5.5213 0.2244 7.1923 23.5230 4.3200 5.9893 0.0667 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