Gaussian 09 GINC-KIMIK2076 CBGUSER 000238689 EM64L-G09RevD.01 11-Jan-2018 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 238.1799999999999 0 1 AuxInfo=1/0/N:6,8,19,14,17,18,12,13,15,16,9,10,11,5,7,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:36O1NNNC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s1s3s4;s3;s5;s5;s4;s9;s10;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s8;s8;s8;s9;s10;s4;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13127.inp" -scrdir="/scratch/" chk=000238689.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 000238689 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 16 14 14 14 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 14.0030740 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 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 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 4 4 4 5 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 7 3 5 6 7 8 7 11 28 9 10 20 21 22 23 24 25 12 26 13 27 15 16 14 29 14 30 31 17 32 18 33 19 34 19 35 36 1.2208 1.4218 1.4572 1.4969 1.4503 1.4928 1.4073 1.4303 1.0284 1.4056 1.4107 1.1 1.1057 1.1027 1.1085 1.1005 1.1014 1.3982 1.0871 1.3943 1.0896 1.4121 1.4055 1.3964 1.0899 1.3996 1.0904 1.0877 1.3947 1.0865 1.3953 1.0953 1.3987 1.0896 1.3986 1.0902 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 7 7 7 11 2 2 9 2 2 2 20 20 21 1 1 3 3 3 3 23 23 24 5 5 12 5 5 13 4 4 15 9 9 14 10 10 14 12 12 13 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 6 7 8 8 11 28 28 9 10 10 20 21 22 21 22 22 3 4 4 23 24 25 24 25 25 12 26 26 13 27 27 15 16 16 14 29 29 14 30 30 13 31 31 17 32 32 18 33 33 19 34 34 19 35 35 18 36 36 116.0674 108.6002 115.7446 116.2094 117.6549 114.6278 125.0447 118.4004 116.4653 122.2858 117.8895 119.5656 114.6925 109.11 108.0243 107.6643 109.5224 107.6145 118.9475 124.3188 116.5218 108.8071 109.0413 113.6571 108.1096 107.8558 109.2262 119.8073 121.3352 118.8573 119.8891 120.7775 119.3279 116.7174 122.8967 120.3848 120.6445 119.438 119.917 120.5502 119.5646 119.885 119.5391 120.3107 120.1502 119.2814 120.8686 119.8499 119.2465 120.5141 120.2394 120.6329 119.4973 119.8698 120.8012 119.3157 119.8832 119.6532 120.162 120.1848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 6 6 3 3 3 5 5 5 2 2 8 8 2 2 2 7 7 7 11 11 28 28 7 7 28 28 2 2 10 10 2 2 9 9 5 5 26 26 5 5 27 27 4 4 16 16 4 4 15 15 9 9 29 29 10 10 30 30 11 11 32 32 11 11 33 33 15 15 34 34 16 16 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 8 7 8 9 10 9 10 20 21 22 20 21 22 1 4 1 4 23 24 25 23 24 25 1 3 1 3 15 16 15 16 12 26 12 26 13 27 13 27 14 29 14 29 14 30 14 30 17 32 17 32 18 33 18 33 13 31 13 31 12 31 12 31 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 -95.7922 45.6824 131.7669 -86.7585 -134.0567 51.8213 -4.9983 -179.1203 74.7693 -46.0786 -162.792 -57.8425 -178.6904 64.5962 163.0822 -21.9783 20.4489 -164.6116 178.8253 61.1205 -60.9874 -39.108 -156.8128 81.0793 4.0806 -170.5569 -179.4915 5.871 179.2024 -1.179 2.7123 -177.6692 -173.2338 6.6018 0.7928 -179.3716 173.7968 -5.3414 -0.4906 -179.6288 -0.6667 179.5828 179.4936 -0.2568 0.0552 -179.7826 179.2059 -0.6319 179.5631 -0.3497 -0.0656 -179.9784 -179.5569 0.482 0.0482 -179.913 0.2291 -179.8024 179.9783 -0.0532 0.0782 -179.8903 179.9155 -0.0531 0.0407 -179.9691 179.9544 -0.0554 -0.0056 -179.9904 179.9557 -0.0292 0.0013 179.9846 -179.9889 -0.0056 -0.0192 179.9975 179.9656 -0.0177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9777 LenP2D= 31568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.89D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00294 0.00694 0.00908 0.01093 0.01243 0.01292 0.01397 0.01536 0.01750 0.01801 0.01967 0.01988 0.02042 0.02049 0.02075 0.02083 0.02105 0.02107 0.02110 0.02116 0.02122 0.02126 0.02131 0.02135 0.02136 0.02143 0.02909 0.05193 0.06897 0.07098 0.07397 0.07545 0.14856 0.15148 0.15684 0.15810 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16010 0.16027 0.16041 0.16094 0.16349 0.21300 0.21924 0.21995 0.22001 0.22018 0.22784 0.23045 0.23629 0.23803 0.24079 0.24593 0.25253 0.25726 0.30084 0.31348 0.32321 0.32933 0.33178 0.33453 0.33472 0.33576 0.33609 0.33753 0.34552 0.34761 0.34783 0.34818 0.34852 0.34920 0.35093 0.35158 0.35206 0.35222 0.36939 0.39582 0.40947 0.41111 0.41553 0.41638 0.42352 0.43118 0.44467 0.44595 0.45072 0.45243 0.45793 0.45907 0.46191 0.46416 0.47117 0.52504 0.87276 RFO step: Lambda=-2.24295652D-07. 1 2 3 0.00160945 0.00000246 0.00000000 0.00000212 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 2.39599 2.68020 2.71120 2.79920 2.68153 2.78248 2.63188 2.68196 1.93940 2.68726 2.69054 2.09793 2.08093 2.08595 2.07970 2.09156 2.08843 2.66957 2.06670 2.66222 2.06816 2.68828 2.68584 2.66862 2.07116 2.67469 2.07081 2.06890 2.66301 2.07467 2.66761 2.06289 2.67344 2.07087 2.67183 2.07138 2.06956 2.03272 2.00354 2.09082 2.09031 2.08419 2.10588 2.23436 1.99327 2.05543 2.11184 2.09241 2.07828 1.97142 1.88548 1.92043 1.90279 1.89325 1.88880 2.11053 2.19871 1.97393 1.87421 1.94308 1.92645 1.89961 1.91429 1.90574 2.09546 2.10814 2.07958 2.09712 2.08656 2.09950 2.04456 2.15246 2.08616 2.10999 2.07877 2.09440 2.10946 2.07898 2.09474 2.07601 2.10373 2.10344 2.10095 2.08941 2.09282 2.08275 2.08145 2.11898 2.10049 2.08476 2.09793 2.11772 2.07421 2.09125 2.07829 2.10124 2.10366 -1.94198 1.27950 1.77050 -1.29120 -2.73316 0.44782 -0.19237 2.98862 1.50000 -0.60609 -2.66468 -1.05030 3.12680 1.06821 -3.06478 0.08181 -0.00409 -3.14068 -3.11192 1.09352 -1.02588 0.11029 -1.96745 2.19634 0.01334 -3.13356 -3.11096 0.02532 -3.11893 0.02589 0.00484 -3.13353 -3.09238 0.05364 0.01013 -3.12703 3.09880 -0.04001 -0.00415 3.14022 -0.00857 3.14003 3.12867 -0.00592 -0.00355 -3.14097 3.13524 -0.00218 -3.13729 0.00846 0.00121 -3.13623 3.13666 -0.00890 -0.00163 3.13599 0.00086 -3.13751 3.13538 -0.00298 0.00522 -3.13960 -3.14059 -0.00222 0.00023 -3.14009 3.13766 -0.00266 0.00065 3.14117 -3.13688 0.00363 -0.00121 -3.14153 3.13909 -0.00122 0.00077 3.14108 -3.13973 0.00058 0.00010 0.00008 0.00007 0.00003 -0.00009 -0.00012 0.00009 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00001 -0.00003 0.00003 -0.00004 0.00003 0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00012 -0.00013 0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00023 0.00026 0.00004 -0.00033 -0.00025 0.00013 -0.00005 0.00007 -0.00003 -0.00001 0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00007 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00006 -0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00002 -0.00002 -0.00021 -0.00054 -0.00005 -0.00007 -0.00002 0.00020 0.00000 -0.00020 0.00020 0.00021 -0.00017 -0.00004 0.00021 0.00001 -0.00015 0.00004 -0.00005 -0.00006 0.00002 -0.00005 0.00002 -0.00005 -0.00002 0.00031 -0.00009 -0.00022 0.00006 0.00003 0.00000 -0.00003 0.00002 0.00006 -0.00008 0.00007 -0.00009 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00005 -0.00004 -0.00005 -0.00003 0.00008 0.00000 -0.00006 0.00006 0.00004 0.00002 -0.00005 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00003 0.00031 -0.00128 0.00163 0.00003 0.00175 0.00160 0.00020 0.00005 -0.00218 -0.00237 -0.00221 -0.00076 -0.00095 -0.00079 -0.00099 -0.00071 0.00061 0.00089 -0.00068 -0.00052 -0.00079 -0.00227 -0.00212 -0.00239 -0.00001 -0.00031 0.00004 -0.00025 -0.00012 0.00006 -0.00018 0.00000 0.00027 0.00050 0.00042 0.00065 -0.00017 -0.00038 -0.00032 -0.00054 -0.00016 -0.00009 -0.00039 -0.00032 -0.00004 0.00008 0.00018 0.00029 0.00015 0.00003 -0.00002 -0.00014 -0.00011 -0.00007 0.00008 0.00012 -0.00020 0.00008 -0.00027 0.00001 0.00030 0.00002 0.00018 -0.00010 -0.00007 -0.00003 0.00005 0.00009 -0.00004 -0.00004 -0.00008 -0.00008 0.00010 0.00004 0.00007 0.00000 -0.00005 0.00002 -0.00005 0.00002 0.00004 0.00018 0.00014 0.00011 -0.00013 -0.00026 0.00019 0.00004 -0.00007 -0.00011 -0.00005 -0.00003 0.00001 0.00005 0.00009 0.00005 0.00000 0.00001 0.00004 0.00002 0.00002 0.00001 0.00004 0.00005 0.00001 0.00005 0.00001 0.00001 0.00006 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00008 0.00001 0.00002 -0.00026 0.00020 -0.00039 -0.00012 -0.00008 0.00007 -0.00006 0.00017 -0.00011 -0.00002 -0.00016 0.00015 0.00004 -0.00001 -0.00007 0.00007 0.00004 -0.00007 0.00038 -0.00038 0.00001 0.00010 0.00032 -0.00001 -0.00016 -0.00015 -0.00010 -0.00004 -0.00002 0.00006 -0.00008 0.00002 0.00005 -0.00006 0.00004 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00002 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-0.00006 -0.00041 -0.00045 -0.00004 0.00000 0.00035 0.00039 -0.00013 -0.00015 0.00003 0.00001 0.00013 0.00027 -0.00004 0.00010 -0.00015 -0.00018 -0.00012 -0.00015 0.00018 0.00021 0.00014 0.00017 0.00003 -0.00004 0.00006 -0.00001 -0.00001 0.00002 -0.00016 -0.00012 -0.00009 -0.00004 -0.00001 0.00003 0.00008 0.00003 0.00004 0.00000 2.39612 2.68061 2.71160 2.79935 2.68106 2.78197 2.63220 2.68194 1.93940 2.68711 2.69048 2.09791 2.08099 2.08595 2.07979 2.09158 2.08846 2.66960 2.06673 2.66225 2.06817 2.68827 2.68596 2.66866 2.07115 2.67472 2.07081 2.06889 2.66309 2.07462 2.66756 2.06288 2.67337 2.07088 2.67193 2.07137 2.06956 2.03226 2.00320 2.09039 2.09012 2.08409 2.10615 2.23431 1.99324 2.05552 2.11203 2.09208 2.07839 1.97167 1.88548 1.92020 1.90290 1.89325 1.88867 2.11093 2.19828 1.97396 1.87425 1.94338 1.92675 1.89936 1.91393 1.90570 2.09545 2.10812 2.07961 2.09706 2.08664 2.09948 2.04457 2.15241 2.08620 2.10994 2.07878 2.09445 2.10944 2.07901 2.09472 2.07604 2.10377 2.10337 2.10087 2.08942 2.09289 2.08275 2.08131 2.11911 2.10055 2.08479 2.09785 2.11768 2.07427 2.09123 2.07831 2.10118 2.10370 -1.94320 1.27846 1.77145 -1.29006 -2.73142 0.45035 -0.19288 2.98889 1.49533 -0.61106 -2.66935 -1.05271 3.12410 1.06580 -3.06500 0.08204 -0.00451 -3.14066 -3.11122 1.09433 -1.02542 0.11120 -1.96643 2.19700 0.01340 -3.13396 -3.11077 0.02506 -3.11875 0.02591 0.00488 -3.13365 -3.09143 0.05499 0.01030 -3.12647 3.09790 -0.04129 -0.00429 3.13970 -0.00859 3.13997 3.12825 -0.00636 -0.00359 -3.14097 3.13559 -0.00179 -3.13741 0.00831 0.00124 -3.13623 3.13679 -0.00863 -0.00168 3.13609 0.00071 -3.13769 3.13526 -0.00313 0.00540 -3.13939 -3.14045 -0.00205 0.00026 -3.14013 3.13772 -0.00267 0.00064 3.14119 -3.13704 0.00351 -0.00130 -3.14157 3.13908 -0.00119 0.00085 3.14112 -3.13969 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000025 0.009220 0.001610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.206217e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 4 4 4 5 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 7 3 5 6 7 8 7 11 28 9 10 20 21 22 23 24 25 12 26 13 27 15 16 14 29 14 30 31 17 32 18 33 19 34 19 35 36 1.2679 1.4183 1.4347 1.4813 1.419 1.4724 1.3927 1.4192 1.0263 1.422 1.4238 1.1102 1.1012 1.1038 1.1005 1.1068 1.1051 1.4127 1.0937 1.4088 1.0944 1.4226 1.4213 1.4122 1.096 1.4154 1.0958 1.0948 1.4092 1.0979 1.4116 1.0916 1.4147 1.0959 1.4139 1.0961 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 3 3 5 2 2 7 7 7 11 2 2 9 2 2 2 20 20 21 1 1 3 3 3 3 23 23 24 5 5 12 5 5 13 4 4 15 9 9 14 10 10 14 12 12 13 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 6 7 8 8 11 28 28 9 10 10 20 21 22 21 22 22 3 4 4 23 24 25 24 25 25 12 26 26 13 27 27 15 16 16 14 29 29 14 30 30 13 31 31 17 32 32 18 33 33 19 34 34 19 35 35 18 36 36 116.4664 114.7942 119.7953 119.7659 119.415 120.6583 128.0196 114.2058 117.7676 120.9992 119.8865 119.0764 112.9538 108.0302 110.0327 109.0219 108.4752 108.2205 120.9244 125.9769 113.098 107.384 111.3302 110.3774 108.8396 109.681 109.1908 120.0609 120.7876 119.1511 120.1562 119.5512 120.2924 117.1445 123.327 119.5282 120.8937 119.1046 120.0005 120.8633 119.1166 120.0198 118.9468 120.5349 120.518 120.3756 119.7141 119.9099 119.3328 119.2583 121.4085 120.3494 119.448 120.2025 121.3365 118.8434 119.8201 119.0774 120.392 120.5306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 6 3 3 6 6 3 3 3 5 5 5 2 2 8 8 2 2 2 7 7 7 11 11 28 28 7 7 28 28 2 2 10 10 2 2 9 9 5 5 26 26 5 5 27 27 4 4 16 16 4 4 15 15 9 9 29 29 10 10 30 30 11 11 32 32 11 11 33 33 15 15 34 34 16 16 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 8 7 8 9 10 9 10 20 21 22 20 21 22 1 4 1 4 23 24 25 23 24 25 1 3 1 3 15 16 15 16 12 26 12 26 13 27 13 27 14 29 14 29 14 30 14 30 17 32 17 32 18 33 18 33 13 31 13 31 12 31 12 31 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 -111.2673 73.3101 101.4424 -73.9802 -156.5988 25.6583 -11.0219 171.2351 85.9436 -34.7263 -152.6751 -60.1775 179.1525 61.2037 -175.5991 4.6876 -0.2344 -179.9477 -178.2999 62.6541 -58.7783 6.3192 -112.7268 125.8408 0.7643 -179.5397 -178.2451 1.4509 -178.7015 1.4833 0.2773 -179.5378 -177.1805 3.0732 0.5805 -179.1658 177.5484 -2.2922 -0.238 179.9214 -0.491 179.9105 179.2594 -0.339 -0.2032 -179.9641 179.6362 -0.1247 -179.7534 0.4847 0.0691 -179.6928 179.7174 -0.51 -0.0936 179.6791 0.0491 -179.7658 179.644 -0.1709 0.299 -179.8861 -179.9423 -0.1273 0.0132 -179.9136 179.7746 -0.1522 0.0374 179.9757 -179.7302 0.208 -0.0696 -179.9961 179.8567 -0.0698 0.0443 179.9708 -179.8933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:6,8,19,14,17,18,12,13,15,16,9,10,11,5,7,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:36O1NNNC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s1s3s4;s3;s5;s5;s4;s9;s10;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s8;s8;s8;s9;s10;s4;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.535550 0.000000 2.303801 1.421826 0.000000 2.325567 2.749490 2.430359 0.000000 4.281117 1.457165 2.442491 3.632399 0.000000 4.593561 1.496884 2.370644 3.812670 2.501770 0.000000 1.220806 2.438495 1.450265 1.407337 3.324825 3.551820 0.000000 2.712710 2.494048 1.492786 3.743834 2.938272 3.204390 2.477101 0.000000 5.633126 2.507386 3.630182 4.953223 1.405574 2.864735 4.683271 3.891106 0.000000 4.069945 2.456933 2.955480 3.583150 1.410701 3.793679 3.318914 3.313406 2.433612 0.000000 2.922493 4.171661 3.784952 1.430318 4.970253 5.176016 2.517564 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4.802900 2.527611 5.019416 6.010167 4.969102 0.000000 6.983384 3.773551 4.860464 5.829877 2.455689 4.325684 5.888803 5.345942 1.412677 2.821702 6.994115 0.000000 5.821315 3.763072 4.228237 5.075788 2.455007 4.975835 4.967197 4.658421 2.822676 1.408787 6.130146 2.435643 0.000000 6.950187 4.284109 5.082233 5.974609 2.850161 5.193570 5.976285 5.503761 2.457334 2.456376 7.059799 1.412174 1.415387 0.000000 4.412031 4.705824 4.738893 2.424908 5.353934 5.317979 3.761041 6.146576 6.255427 5.515450 1.422575 7.141889 6.510713 7.267592 0.000000 2.934580 5.128152 4.452445 2.500153 6.003841 5.869328 3.059413 5.510847 7.235136 5.940705 1.421288 8.214885 7.110037 8.174050 2.456983 0.000000 5.410338 6.111094 6.070612 3.726530 6.742170 6.680864 4.973997 7.436316 7.621064 6.820842 2.457028 8.447286 7.741216 8.513590 1.409203 2.835724 0.000000 4.295941 6.436598 5.848202 3.769131 7.262823 7.121668 4.466273 6.921806 8.436013 7.164177 2.445103 9.363857 8.246075 9.292206 2.813953 1.411639 2.438171 0.000000 5.374005 6.867278 6.548610 4.260973 7.595288 7.485561 5.269401 7.781267 8.620388 7.560434 2.843379 9.482781 8.539961 9.458742 2.449889 2.463276 1.414725 1.413873 0.000000 5.090762 2.170096 2.968461 4.514788 2.868991 1.110177 4.145902 3.214235 2.989262 4.165769 5.836207 4.319483 5.193851 5.272071 6.414574 6.832734 7.782435 8.125973 8.556631 0.000000 4.068598 2.101551 2.525757 3.329384 3.417604 1.101183 3.148284 3.258559 3.989333 4.572892 4.475063 5.400146 5.838555 6.197099 5.093903 5.394488 6.381920 6.619475 7.058873 1.800555 0.000000 5.272337 2.129047 3.335989 3.890978 2.828160 1.103836 4.111507 4.235319 2.821674 4.200234 5.017517 4.174773 5.198726 5.203305 5.235633 6.227593 6.559040 7.366612 7.525062 1.796559 1.786389 0.000000 2.318034 3.385623 2.085069 3.907117 4.096527 4.117343 2.533632 1.100531 5.326991 4.097137 5.018610 6.307951 5.312550 6.316013 6.292095 5.223108 7.474742 6.604651 7.619508 4.232050 3.991977 5.166079 0.000000 3.516948 2.834107 2.139775 4.336127 3.664851 2.977878 3.205938 1.106806 4.559976 4.223500 5.631968 5.692995 5.423223 6.072729 6.715243 6.140352 8.011493 7.537795 8.381061 2.739720 2.932249 4.077684 1.795235 0.000000 3.642220 2.791899 2.126645 4.370258 2.944017 3.632724 3.271821 1.105148 3.975242 2.951265 5.694292 4.786171 3.976738 4.800496 6.741676 6.257175 8.057910 7.658398 8.469561 3.498303 3.991949 4.600865 1.803259 1.802922 0.000000 6.347480 2.736788 4.077153 5.101835 2.193251 2.565938 5.176814 4.668256 1.093653 3.452236 6.336069 2.167233 3.916107 3.439036 6.516141 7.595290 7.875227 8.780713 8.919497 2.510251 3.649754 2.227847 5.734686 4.675363 4.489976 0.000000 3.675974 2.694640 2.501413 3.331401 2.182181 4.160360 2.957151 3.077837 3.444484 1.094424 4.423221 3.916122 2.176664 3.447439 5.166792 5.203422 6.414388 6.440951 6.978932 4.598534 4.690794 4.691598 3.488223 4.061158 2.739951 4.359758 0.000000 3.224002 2.136513 2.398950 1.026286 2.915981 2.957048 2.040848 3.871091 3.943244 3.365628 2.103482 5.019484 4.583428 5.298534 2.571412 3.400690 3.977451 4.548432 4.793514 3.996939 2.997825 3.110529 4.315360 4.406690 4.382781 4.233212 3.197563 0.000000 8.004738 4.651686 5.824768 6.770818 3.443042 4.952150 6.883371 6.274058 2.168663 3.917674 7.911123 1.096008 3.432688 2.177899 7.954253 9.178421 9.234436 10.298718 10.340116 4.834741 6.047240 4.644060 7.277248 6.502511 5.715815 2.478524 5.012094 5.902396 0.000000 6.127360 4.636900 4.867157 5.582569 3.442405 5.942738 5.434955 5.207730 3.918463 2.165151 6.506975 3.432137 1.095823 2.180845 6.918540 7.350213 8.052513 8.421759 8.750334 6.182757 6.735310 6.219648 5.688135 6.079827 4.477329 5.011917 2.494075 5.230291 4.344000 0.000000 7.948261 5.378841 6.148885 6.987040 3.944973 6.261747 7.011737 6.509456 3.449820 3.448310 8.009051 2.182624 2.185342 1.094813 8.149334 9.107646 9.336855 10.176660 10.295100 6.295270 7.279369 6.222719 7.286095 7.085478 5.734652 4.340853 4.351798 6.317427 2.516428 2.519589 0.000000 4.915375 4.350091 4.709250 2.632525 4.853985 4.882786 4.022688 6.175099 5.561101 5.152251 2.185708 6.401742 6.055605 6.634053 1.097869 3.451244 2.175792 3.911815 3.443316 5.979610 4.826655 4.609690 6.505437 6.695781 6.678138 5.766094 5.020551 2.327824 7.131623 6.567563 7.495492 0.000000 2.212492 5.118531 4.176959 2.744535 6.045255 5.889030 2.766456 4.993794 7.364094 5.923668 2.174473 8.369733 7.143844 8.288100 3.442503 1.091634 3.927292 2.188727 3.457219 6.743446 5.366960 6.426304 4.523466 5.627772 5.776458 7.753072 5.079945 3.758430 9.374475 7.345223 9.238846 4.347801 0.000000 6.444111 6.769420 6.903659 4.593256 7.299557 7.264633 5.910915 8.315708 8.028858 7.420112 3.445837 8.774969 8.229401 8.878149 2.169147 3.931548 1.095856 3.435635 2.182238 8.373703 7.031774 6.989908 8.435359 8.867354 8.893410 8.237448 7.126919 4.659241 9.476407 8.555738 9.640862 2.495404 5.023081 0.000000 4.721538 7.291924 6.557468 4.658713 8.145884 7.980584 5.142402 7.487512 9.373903 7.980623 3.433460 10.304787 9.065901 10.179491 3.910064 2.164980 3.433464 1.096125 2.177584 8.941115 7.417131 8.304803 7.028145 8.098533 8.245597 9.737655 7.174201 5.516024 11.267354 9.171875 11.056691 5.007924 2.509483 4.345450 0.000000 6.387901 7.955032 7.640621 5.356019 8.663097 8.547108 6.348817 8.858246 9.661831 8.601448 3.938541 10.490560 9.532605 10.443266 3.443202 3.454267 2.183692 2.184403 1.095165 9.623841 8.100898 8.548077 8.661078 9.454297 9.548737 9.953456 8.015141 5.868884 11.328463 9.699060 11.244562 4.348647 4.362777 2.520063 2.515305 0.000000 0.6545375 0.1995645 0.1785138 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9753 LenP2D= 31463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.52D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -819.786119793302 -819.672467684475 0.113652108827 -820.046485789011 -0.374018104535 -820.093802421405 -0.047316632394 -820.155877322791 -0.062074901386 -820.166107483063 -0.010230160272 -820.166754046103 -0.000646563040 -820.166845427996 -0.000091381893 -820.166849321099 -0.000003893103 -820.166992701611 -0.000143380512 -820.166992839722 -0.000000138110 -820.166993007512 -0.000000167790 -820.166993121451 -0.000000113940 -820.166993146216 -0.000000024765 -820.166993147082 -0.000000000866 -820.166993147160 -0.000000000078 -820.166993147163 -0.000000000003 -820.166993147 17 8.166017123464e+02 -4.640048541529e+03 1.637791258924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24100718e+00 -4.33420866e-01 8.75659203e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 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 0.026099737 0.035026947 -0.046622144 -0.019879430 0.008746789 0.020019482 0.015025310 -0.008290694 -0.027744288 -0.004209320 0.004086891 0.001304752 0.017117923 0.001555553 0.007814892 0.010203059 -0.010635900 0.005633231 -0.023300269 -0.026659089 0.048487405 0.005425084 0.011082779 0.003786350 -0.000855806 0.003838311 0.007733495 0.005515633 0.001912388 -0.003331402 -0.020000026 0.002045829 0.005064366 -0.009331307 -0.001933346 0.002344020 0.003322809 -0.002327525 -0.009772650 -0.007594070 -0.007112769 -0.005012314 -0.001606635 0.001298193 -0.000533065 -0.002092905 0.013173969 -0.009592178 0.003377693 -0.008875117 0.006187101 0.006631803 0.002007310 -0.004278649 0.010723636 -0.002836550 -0.002475678 -0.005566447 0.002608672 -0.002815245 -0.000253939 -0.002529873 -0.004434276 -0.002749804 0.000512208 0.001573927 -0.001574488 -0.005189565 0.003876484 -0.001754105 -0.000203588 0.001775074 -0.000910522 -0.004087433 -0.000978826 -0.000116607 0.001737810 0.003722372 0.003392235 0.000919059 0.000264457 -0.003131746 0.005269766 -0.004258316 -0.003705169 -0.000520390 0.001519068 0.001388898 -0.001291871 -0.003008015 -0.003189032 -0.003301452 -0.002346583 -0.005219646 -0.002531026 0.004259944 -0.000229429 -0.003784691 0.002777189 0.001385415 -0.003433651 0.002281798 0.002070303 0.001942243 -0.002496458 0.005591165 -0.002220188 -0.000725321 0.048487405 0.010696721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.183692466969 -820.183732413305 -0.000039946336 -820.183732346863 0.000000066441 -820.183732563088 -0.000000216225 -820.183732633729 -0.000000070641 -820.183732640585 -0.000000006856 -820.183732640948 -0.000000000363 -820.183732640981 -0.000000000034 -820.183732640975 0.000000000006 -820.183732641 9 8.160283700252e+02 -4.619300941621e+03 1.627623834832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13250 0.85922 0.96954 0.85798 1.21657 1.11158 1.06032 0.39678 0.33921 0.35350 1.15922 0.83101 0.81283 0.78428 1.10627 1.02375 0.90877 0.29444 0.22651 0.06930 1.15917 0.83115 0.81262 0.72335 0.95015 1.00298 1.11026 0.12451 0.19099 0.28987 1.15906 0.83118 0.81721 0.74856 0.98898 1.02829 1.12311 0.17358 0.21984 0.38704 1.17443 0.81408 0.76801 0.32167 0.82781 0.81274 0.92052 -0.04069 0.08137 -0.12328 1.17426 0.81435 0.73426 0.70974 0.95967 0.93450 0.79066 0.23503 0.20986 0.09627 1.17447 0.81438 0.79061 0.13191 0.84390 0.84162 0.81325 0.06023 0.12531 0.13900 1.17423 0.81440 0.73145 0.70591 0.92446 0.83517 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0.51064 0.24711 0.51767 0.24320 0.51305 0.22310 0.48502 0.17217 0.51618 0.25946 0.51578 0.25640 0.51555 0.25371 0.51580 0.26493 0.50619 0.19051 0.51638 0.26078 0.51609 0.26056 0.51599 0.25795 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N 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 -0.297185 -0.216388 -0.195032 -0.476848 0.443353 -0.658608 0.265321 -0.624809 -0.390458 -0.358217 0.475918 -0.221233 -0.216970 -0.258945 -0.446925 -0.340152 -0.198140 -0.215836 -0.260871 0.231497 0.252437 0.236767 0.280733 0.224776 0.242257 0.239132 0.263853 0.342812 0.224367 0.227816 0.230737 0.219277 0.303305 0.222841 0.223358 0.226060 0.00000 -1.28751554e+00 -3.92677739e-01 1.06622953e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2725 -0.9981 2.7101 4.3647 -106.8635 -112.1686 -106.7237 -5.2211 -2.1884 2.3925 1.7217 -3.5833 1.8616 -5.2211 -2.1884 2.3925 32.2739 -11.8411 -2.1174 -17.5242 -34.5858 -2.8289 -27.2072 -7.6523 10.2837 -14.0450 -5943.9643 -1551.4225 -746.8149 30.8896 -167.3213 -119.5883 24.2832 -41.1893 43.8159 -1204.4615 -1170.1286 -372.4038 -24.0022 39.6004 0.4355 0 -820.1837326 4.939E-9 4.915E-5 1.2800688,-2.664093,1.3840242,-3.8817697,-1.6270335,1.7787382 C01 [X(C15H17N3O1)] -1.2875155 -0.3926777 1.0662295 @ 0.000130198 -0.000002754 -0.000064155 0.000115754 -0.000016202 0.000046052 0.000061216 0.000092675 -0.000152023 0.000031333 -0.000080020 0.000023113 -0.000137871 -0.000042146 0.000003408 -0.000064746 0.000024566 -0.000001110 -0.000261128 0.000115518 0.000061434 0.000065684 -0.000159363 0.000113032 0.000037782 -0.000000953 -0.000013365 0.000056399 0.000021844 0.000035129 -0.000008396 -0.000006975 0.000011985 -0.000015147 0.000001140 0.000026337 -0.000007635 -0.000008241 -0.000008558 -0.000013761 -0.000001211 -0.000005066 -0.000050471 -0.000004991 0.000014119 0.000038738 0.000007417 -0.000031688 0.000038725 0.000002767 -0.000019955 -0.000022475 0.000037838 -0.000027078 -0.000001549 -0.000044509 0.000027066 0.000010994 0.000006562 0.000007098 0.000019529 -0.000009029 0.000005482 0.000000136 -0.000002697 0.000012716 -0.000006755 0.000011911 -0.000030002 -0.000005261 0.000015743 -0.000010928 -0.000009363 0.000027953 -0.000028240 -0.000007822 0.000025422 0.000006074 -0.000011929 0.000012572 -0.000009307 0.000022396 0.000002808 -0.000008794 -0.000000171 0.000004930 0.000008867 -0.000004673 -0.000003240 0.000001963 0.000002301 -0.000003398 0.000005086 0.000004191 0.000004002 -0.000001808 -0.000015060 -0.000001918 0.000004522 0.000005144 -0.000006971 0.000002894 0.000003450 -0.000011377 -0.000004752 0.000000244 -0.000009672 0.000000454 238.1799999999999 AuxInfo=1/0/N:6,8,19,14,17,18,12,13,15,16,9,10,11,5,7,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:36O1NNNC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s1s3s4;s3;s5;s5;s4;s9;s10;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s8;s8;s8;s9;s10;s4;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000238689 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:6,8,19,14,17,18,12,13,15,16,9,10,11,5,7,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:36O1NNNC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s1s3s4;s3;s5;s5;s4;s9;s10;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s8;s8;s8;s9;s10;s4;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11758.inp" -scrdir="/scratch/" chk=000238689-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 000238689 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 16 14 14 14 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 14.0030740 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 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 2 2 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 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| 0.000270 0.000060 0.066123 0.022439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.531190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.4650215506 224 524 224 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:6,8,19,14,17,18,12,13,15,16,9,10,11,5,7,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:36O1NNNC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s1s3s4;s3;s5;s5;s4;s9;s10;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s8;s8;s8;s9;s10;s4;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.614986 0.000000 2.338876 1.418299 0.000000 2.371075 2.671946 2.346036 0.000000 4.564155 1.434708 2.425637 3.573709 0.000000 4.463489 1.481273 2.442909 3.529194 2.522814 0.000000 1.267903 2.454272 1.419002 1.392730 3.456032 3.392950 0.000000 2.827075 2.496181 1.472428 3.724042 3.175163 3.183334 2.512456 0.000000 5.935167 2.486380 3.711326 4.763773 1.422034 2.913842 4.791349 4.311273 0.000000 4.502750 2.474105 2.831588 3.796493 1.423772 3.822084 3.592198 3.422373 2.452993 0.000000 3.013159 4.063592 3.720870 1.419229 4.882442 4.802900 2.527611 5.019416 6.010167 4.969102 0.000000 6.983385 3.773551 4.860465 5.829878 2.455689 4.325685 5.888803 5.345943 1.412677 2.821702 6.994115 0.000000 5.821315 3.763071 4.228237 5.075788 2.455007 4.975835 4.967197 4.658421 2.822675 1.408787 6.130145 2.435643 0.000000 6.950186 4.284109 5.082232 5.974609 2.850160 5.193569 5.976284 5.503761 2.457333 2.456376 7.059799 1.412173 1.415386 0.000000 4.412031 4.705824 4.738893 2.424908 5.353934 5.317979 3.761042 6.146577 6.255427 5.515450 1.422575 7.141890 6.510712 7.267592 0.000000 2.934579 5.128152 4.452445 2.500153 6.003842 5.869328 3.059414 5.510848 7.235136 5.940705 1.421288 8.214886 7.110036 8.174050 2.456983 0.000000 5.410337 6.111093 6.070611 3.726529 6.742170 6.680863 4.973996 7.436316 7.621063 6.820841 2.457028 8.447287 7.741215 8.513589 1.409202 2.835723 0.000000 4.295941 6.436598 5.848201 3.769131 7.262824 7.121668 4.466274 6.921806 8.436013 7.164177 2.445103 9.363857 8.246075 9.292206 2.813953 1.411639 2.438171 0.000000 5.374004 6.867278 6.548609 4.260973 7.595288 7.485561 5.269401 7.781267 8.620388 7.560434 2.843379 9.482782 8.539961 9.458742 2.449889 2.463275 1.414725 1.413872 0.000000 5.090762 2.170096 2.968461 4.514788 2.868991 1.110177 4.145901 3.214235 2.989263 4.165769 5.836206 4.319484 5.193851 5.272071 6.414574 6.832734 7.782435 8.125973 8.556631 0.000000 4.068599 2.101551 2.525757 3.329384 3.417604 1.101182 3.148284 3.258559 3.989333 4.572892 4.475063 5.400146 5.838555 6.197099 5.093903 5.394489 6.381920 6.619475 7.058873 1.800554 0.000000 5.272338 2.129047 3.335990 3.890978 2.828160 1.103836 4.111507 4.235320 2.821674 4.200234 5.017517 4.174773 5.198726 5.203304 5.235633 6.227593 6.559039 7.366612 7.525062 1.796560 1.786389 0.000000 2.318034 3.385623 2.085069 3.907117 4.096527 4.117343 2.533632 1.100531 5.326991 4.097137 5.018610 6.307951 5.312550 6.316012 6.292095 5.223109 7.474742 6.604652 7.619508 4.232049 3.991977 5.166079 0.000000 3.516948 2.834107 2.139776 4.336128 3.664851 2.977878 3.205938 1.106806 4.559976 4.223500 5.631968 5.692996 5.423224 6.072729 6.715243 6.140352 8.011493 7.537796 8.381061 2.739720 2.932249 4.077684 1.795235 0.000000 3.642220 2.791899 2.126645 4.370258 2.944017 3.632724 3.271821 1.105148 3.975242 2.951264 5.694292 4.786171 3.976738 4.800495 6.741676 6.257176 8.057909 7.658398 8.469560 3.498303 3.991950 4.600865 1.803259 1.802923 0.000000 6.347480 2.736788 4.077153 5.101836 2.193251 2.565938 5.176813 4.668256 1.093653 3.452235 6.336069 2.167233 3.916107 3.439035 6.516141 7.595290 7.875226 8.780712 8.919497 2.510251 3.649753 2.227846 5.734686 4.675363 4.489976 0.000000 3.675974 2.694640 2.501413 3.331401 2.182181 4.160360 2.957151 3.077838 3.444484 1.094424 4.423220 3.916122 2.176664 3.447439 5.166792 5.203422 6.414387 6.440952 6.978932 4.598533 4.690794 4.691598 3.488223 4.061158 2.739951 4.359758 0.000000 3.224002 2.136514 2.398950 1.026286 2.915982 2.957048 2.040847 3.871091 3.943245 3.365628 2.103482 5.019485 4.583429 5.298534 2.571412 3.400690 3.977450 4.548432 4.793514 3.996939 2.997825 3.110529 4.315360 4.406690 4.382781 4.233213 3.197563 0.000000 8.004737 4.651686 5.824768 6.770818 3.443041 4.952150 6.883370 6.274058 2.168663 3.917674 7.911123 1.096008 3.432688 2.177899 7.954253 9.178421 9.234435 10.298718 10.340116 4.834741 6.047239 4.644060 7.277247 6.502511 5.715815 2.478524 5.012094 5.902396 0.000000 6.127360 4.636900 4.867156 5.582569 3.442404 5.942738 5.434954 5.207730 3.918463 2.165151 6.506975 3.432137 1.095823 2.180845 6.918539 7.350213 8.052513 8.421759 8.750334 6.182757 6.735310 6.219648 5.688134 6.079827 4.477328 5.011916 2.494075 5.230292 4.343999 0.000000 7.948261 5.378841 6.148886 6.987041 3.944973 6.261747 7.011736 6.509457 3.449820 3.448310 8.009051 2.182623 2.185342 1.094813 8.149334 9.107646 9.336854 10.176660 10.295100 6.295270 7.279368 6.222719 7.286094 7.085479 5.734652 4.340853 4.351799 6.317427 2.516428 2.519589 0.000000 4.915374 4.350091 4.709249 2.632524 4.853984 4.882786 4.022687 6.175099 5.561100 5.152250 2.185708 6.401742 6.055604 6.634052 1.097869 3.451244 2.175792 3.911815 3.443317 5.979609 4.826655 4.609690 6.505436 6.695781 6.678137 5.766093 5.020551 2.327823 7.131622 6.567562 7.495491 0.000000 2.212492 5.118531 4.176959 2.744535 6.045256 5.889030 2.766457 4.993795 7.364095 5.923669 2.174473 8.369733 7.143845 8.288100 3.442503 1.091634 3.927292 2.188727 3.457218 6.743446 5.366961 6.426305 4.523466 5.627773 5.776458 7.753072 5.079946 3.758430 9.374475 7.345224 9.238846 4.347801 0.000000 6.444110 6.769420 6.903658 4.593255 7.299557 7.264632 5.910914 8.315708 8.028858 7.420112 3.445837 8.774969 8.229400 8.878149 2.169146 3.931547 1.095856 3.435635 2.182238 8.373702 7.031774 6.989907 8.435358 8.867354 8.893409 8.237448 7.126918 4.659241 9.476406 8.555738 9.640862 2.495404 5.023081 0.000000 4.721537 7.291924 6.557467 4.658712 8.145884 7.980583 5.142402 7.487511 9.373903 7.980623 3.433459 10.304787 9.065900 10.179490 3.910063 2.164979 3.433464 1.096125 2.177583 8.941114 7.417131 8.304803 7.028145 8.098533 8.245596 9.737654 7.174201 5.516023 11.267353 9.171875 11.056690 5.007924 2.509482 4.345449 0.000000 6.387900 7.955033 7.640621 5.356019 8.663098 8.547108 6.348818 8.858247 9.661832 8.601448 3.938541 10.490561 9.532605 10.443266 3.443202 3.454267 2.183693 2.184403 1.095166 9.623842 8.100899 8.548077 8.661078 9.454298 9.548737 9.953456 8.015141 5.868884 11.328464 9.699060 11.244562 4.348648 4.362777 2.520063 2.515305 0.000000 C15H17N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:6,8,19,14,17,18,12,13,15,16,9,10,11,5,7,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:36O1NNNC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s1s3s4;s3;s5;s5;s4;s9;s10;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s8;s8;s8;s9;s10;s4;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6545375 0.1995645 0.1785138 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= 11026 NPrTT= 56395 LenC2= 9753 LenP2D= 31463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.52D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -819.800903952317 -819.578844299783 0.222059652534 -820.043578233973 -0.464733934190 -820.139737072018 -0.096158838046 -820.168827746636 -0.029090674618 -820.182845774553 -0.014018027917 -820.183509911536 -0.000664136983 -820.183554492487 -0.000044580951 -820.183561723123 -0.000007230636 -820.183710478906 -0.000148755784 -820.183710326260 0.000000152646 -820.183710763010 -0.000000436750 -820.183710803383 -0.000000040372 -820.183710841593 -0.000000038211 -820.183710842872 -0.000000001278 -820.183710842951 -0.000000000080 -820.183710842950 0.000000000001 -820.183710843 17 8.160284457475e+02 -4.619300962936e+03 1.627623784795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238474. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.37D+02 9.37D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 8.13D+01 1.99D+00. 108 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 3.63D-01 5.76D-02. 108 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 7.13D-05 1.00D-03. 72 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.70D-08 2.61D-05. 7 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.79D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 9.59D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 514 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.197 8.433 172.620 -9.729 -9.168 146.467 411.900 35.516 326.258 -36.448 -37.337 287.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2714.500S 2018-01-11T06:31:06.000+01:00 -18.73155 -14.06685 -14.05841 -14.03258 -10.02772 -9.95697 -9.94951 -9.94283 -9.92686 -9.91312 -9.91199 -9.91169 -9.90851 -9.90534 -9.90278 -9.90241 -9.89849 -9.89526 -9.89080 -0.97299 -0.92676 -0.85937 -0.80178 -0.76722 -0.76102 -0.68944 -0.68227 -0.67992 -0.66920 -0.64815 -0.62388 -0.57229 -0.55858 -0.55140 -0.54353 -0.50804 -0.50149 -0.48548 -0.47284 -0.44688 -0.43842 -0.42605 -0.41363 -0.40632 -0.39777 -0.39523 -0.38865 -0.38043 -0.37963 -0.37177 -0.37034 -0.36739 -0.36176 -0.34620 -0.33713 -0.32338 -0.32223 -0.31262 -0.30716 -0.29665 -0.27238 -0.26555 -0.23216 -0.22009 -0.21789 -0.21382 -0.19099 -0.18438 -0.04422 -0.03571 -0.03253 -0.03076 0.01748 0.05529 0.05862 0.07812 0.08475 0.09109 0.09579 0.10328 0.10709 0.11175 0.12130 0.12769 0.13434 0.13772 0.13874 0.14505 0.14694 0.15088 0.15832 0.16467 0.17427 0.17996 0.18431 0.19097 0.19846 0.20651 0.21658 0.22689 0.23068 0.23421 0.24110 0.25273 0.25629 0.26905 0.27259 0.28094 0.28588 0.28878 0.29847 0.30137 0.30844 0.31356 0.32013 0.32792 0.33749 0.34384 0.34506 0.35645 0.35867 0.36271 0.36507 0.36989 0.37458 0.37697 0.38717 0.39086 0.39544 0.39978 0.40724 0.40968 0.41356 0.41942 0.42586 0.43216 0.43837 0.44548 0.45295 0.45814 0.47905 0.48708 0.48906 0.49456 0.51337 0.51817 0.52705 0.56359 0.57366 0.59538 0.60980 0.61315 0.62395 0.62994 0.63154 0.64162 0.66014 0.66469 0.67175 0.69303 0.70175 0.71682 0.74273 0.78422 0.79706 0.81658 0.85763 0.86974 0.88330 0.89682 0.90938 0.91742 0.93221 0.94152 0.94864 0.95542 0.96970 0.97503 1.00249 1.01637 1.01872 1.02754 1.03719 1.06857 1.07447 1.07723 1.10761 1.12713 1.13377 1.13939 1.15394 1.17822 1.20412 1.21439 1.22184 1.28641 1.30661 1.33935 1.37548 1.40913 1.45129 1.49860 1.50957 1.55644 1.72408 22.28347 22.29707 22.40493 22.53272 22.54884 22.55268 22.55557 22.56054 22.56528 22.63213 22.64014 22.67930 22.68396 22.76991 22.77773 31.47963 31.52793 31.53600 41.56447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N 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 -0.297158 -0.216424 -0.194998 -0.476801 0.443468 -0.658536 0.265222 -0.624820 -0.390610 -0.358096 0.475993 -0.221217 -0.217028 -0.258938 -0.446891 -0.340224 -0.198157 -0.215811 -0.260887 0.231476 0.252423 0.236745 0.280739 0.224773 0.242254 0.239165 0.263801 0.342789 0.224349 0.227841 0.230731 0.219250 0.303322 0.222841 0.223347 0.226071 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 19 O N N N C C C C C C C C C C C C C C C -0.297158 -0.216424 -0.194998 -0.134012 0.443468 0.062108 0.265222 0.122946 -0.151445 -0.094295 0.475993 0.003132 0.010813 -0.028207 -0.227642 -0.036902 0.024683 0.007536 -0.034817 0.00000 -1.28713915e+00 -4.32819277e-01 1.05107925e+00 2.52196659e+02 8.43255642e+00 1.72620395e+02 -9.72916182e+00 -9.16782252e+00 1.46467431e+02 -13.0709 -3.4334 -0.0006 0.0002 0.0007 4.0065 22.8650 35.5324 45.3523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7063 35.5161 45.2880 74.9548 81.1086 101.4457 125.5214 143.6708 150.8451 186.3985 195.0481 246.9084 261.8194 265.0912 313.9760 358.6025 369.7250 391.5441 408.0349 411.3181 474.3739 511.2178 515.4924 555.3153 600.3797 613.3000 617.5103 631.9836 680.3091 695.7594 696.6146 727.2179 752.3221 761.4496 767.6668 828.6158 831.6151 841.6791 862.5068 895.8388 912.5007 967.5229 969.1812 976.8630 981.0025 985.4425 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