Gaussian 09 GINC-KIMIK2133 CBGUSER 000036906 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:11,15,14,12,4,10,9,7,5,13,6,8,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s2s6;s2s5;s6;s7;s8;s1s10;s12s13;s1;s4;s4;s7;s9;s2;s10;s11;s11;s11;s12;s3;s3;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4768.inp" -scrdir="/scratch/" chk=000036906.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036906 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 16 14 14 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 15.9949146 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 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 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 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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 13 14 15 15 15 13 15 8 9 20 7 26 27 5 7 16 17 6 9 8 10 11 18 12 19 13 21 22 23 24 14 25 14 28 29 30 31 1.3631 1.4259 1.3766 1.369 1.0107 1.4658 1.0193 1.0192 1.4765 1.5533 1.0992 1.0984 1.423 1.3759 1.3966 1.4091 1.5289 1.0971 1.3994 1.0812 1.3996 1.083 1.0963 1.0957 1.0944 1.3978 1.0848 1.3935 1.0876 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 9 7 7 26 5 5 5 7 7 16 4 4 6 5 5 8 3 3 3 4 4 11 2 2 6 2 2 5 6 6 13 7 7 7 22 22 23 8 8 14 1 1 10 12 12 13 1 1 1 29 29 30 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 9 20 20 26 27 27 7 16 17 16 17 17 6 9 9 8 10 10 4 11 18 11 18 18 6 12 12 5 19 19 13 21 21 22 23 24 23 24 24 14 25 25 10 14 14 13 28 28 29 30 31 30 31 31 116.9993 110.1838 124.8617 124.9546 109.7093 109.5376 106.359 114.7338 109.0644 109.2642 109.0835 108.9233 105.3549 126.5557 125.7317 107.7126 107.0663 134.1653 118.7684 110.6407 108.3366 108.2311 112.0781 109.006 108.4501 107.1103 130.2285 122.6612 107.9271 120.4445 131.6284 119.1979 116.9487 123.8533 110.9455 111.567 111.4187 107.8011 106.5477 108.3503 117.5497 121.4667 120.9836 119.516 119.6992 120.7847 121.0381 119.0502 119.9117 107.135 111.6168 111.6165 106.8711 106.8747 112.3506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 9 9 20 20 8 8 20 20 26 26 26 27 27 27 7 7 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 3 3 3 4 4 4 18 18 18 2 2 6 6 6 6 21 21 8 8 25 25 1 1 10 10 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 15 15 15 8 8 8 8 9 9 9 9 7 7 7 7 7 7 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 14 29 30 31 6 12 6 12 5 19 5 19 4 11 18 4 11 18 6 9 6 9 6 9 3 11 18 3 11 18 3 11 18 8 10 8 10 2 19 2 19 2 12 2 12 13 21 13 21 22 23 24 22 23 24 22 23 24 14 25 14 25 1 14 1 14 13 28 13 28 12 28 12 28 0.0538 -179.9987 179.952 63.2821 -63.374 0.0013 179.9971 -179.9912 0.0046 -0.0025 -179.9525 179.99 0.04 175.8547 -60.9167 56.483 59.458 -177.3134 -59.9136 90.027 -90.0074 -147.2855 32.6801 -32.6048 147.3609 -178.5955 60.3691 -59.6922 58.7273 -62.3082 177.6306 -55.7801 -176.8156 63.1232 179.9689 -0.026 -0.0018 -179.9967 -179.9684 -0.026 0.0026 179.945 0.0003 -179.9959 179.9961 -0.0001 179.9993 -0.1208 0.0049 179.8848 53.0179 -67.1997 171.5559 175.3739 55.1564 -66.0881 -64.2414 175.5411 54.2966 -179.9993 0.0045 -0.0041 179.9998 179.9414 -0.0055 0.0702 -179.8766 0.0035 -179.99 179.9996 0.0062 -179.9455 0.0479 0.0012 179.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6931 LenP2D= 23246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.63D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00249 0.00328 0.00728 0.01347 0.01618 0.01940 0.01994 0.02015 0.02034 0.02050 0.02090 0.02107 0.02131 0.02137 0.02145 0.02154 0.02194 0.02339 0.02575 0.04012 0.04353 0.04932 0.05526 0.05592 0.05665 0.05697 0.09693 0.10173 0.10670 0.13115 0.15468 0.15743 0.15989 0.15996 0.16000 0.16000 0.16000 0.16002 0.16010 0.16023 0.16035 0.16209 0.16276 0.16485 0.17716 0.21898 0.22418 0.23024 0.23369 0.24062 0.24648 0.24751 0.24955 0.27268 0.29463 0.30697 0.33739 0.33834 0.33897 0.34093 0.34146 0.34206 0.34215 0.34248 0.34331 0.34805 0.35111 0.35392 0.35727 0.35827 0.36029 0.38848 0.40114 0.41105 0.42362 0.43987 0.44468 0.44709 0.45447 0.45841 0.45896 0.46322 0.47184 0.50209 0.53055 0.55728 RFO step: Lambda=-3.62598352D-07. 1 2 3 0.00221753 0.00000398 0.00000000 0.00000409 0.00000175 0.00000175 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 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 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 2.66845 2.75902 2.64834 2.64998 1.92175 2.79855 1.93743 1.93836 2.84923 2.94541 2.09036 2.10018 2.74903 2.64035 2.71642 2.69145 2.90974 2.11395 2.67132 2.05763 2.66321 2.06744 2.09240 2.08935 2.08556 2.65328 2.07042 2.70143 2.06750 2.07943 2.09498 2.09510 2.04335 1.90190 2.19028 2.19081 1.99098 1.99372 1.95512 1.99682 1.93671 1.91159 1.87214 1.88349 1.85714 2.21708 2.21034 1.85575 1.87785 2.32030 2.08500 1.88552 1.90211 1.96873 1.95188 1.87646 1.88019 1.87094 2.28266 2.12957 1.91833 2.11385 2.25100 2.06342 2.09622 2.12354 1.93910 1.91663 1.93053 1.88799 1.88542 1.90316 2.05708 2.12647 2.09964 2.17264 1.98844 2.12210 2.10920 2.11557 2.05842 1.83905 1.94536 1.94519 1.91296 1.91301 1.90712 0.00274 -3.14036 3.13976 1.06608 -1.06977 -0.00265 3.13332 -3.12403 0.01195 0.00387 -3.13355 3.12523 -0.01218 -2.99843 -0.87419 1.21315 1.00448 3.12872 -1.06712 1.26596 -1.86922 -2.89613 0.25187 -0.85094 2.29707 -3.04787 1.14213 -0.91840 1.07914 -1.01405 -3.07458 -0.91556 -3.00875 1.21390 -3.13450 0.01595 0.00173 -3.13100 3.13284 -0.01335 -0.00341 3.13358 0.00055 -3.13602 3.13470 -0.00188 3.13181 -0.00565 -0.00009 -3.13755 1.08431 -1.00364 -3.10502 -3.11543 1.07980 -1.02158 -1.05714 3.13810 1.03671 -3.13417 0.00663 0.00109 -3.14129 -3.14042 0.00279 -0.00302 3.14018 0.00162 -3.14106 -3.13919 0.00130 3.13940 -0.00114 -0.00365 3.13900 0.00020 0.00014 -0.00006 -0.00006 -0.00001 0.00009 0.00004 0.00003 -0.00005 0.00001 -0.00002 0.00001 -0.00006 -0.00007 -0.00007 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00007 -0.00003 -0.00002 -0.00003 -0.00001 -0.00006 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00012 -0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00004 0.00007 -0.00004 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00005 -0.00005 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00011 -0.00001 -0.00004 -0.00001 0.00037 0.00009 0.00009 0.00005 -0.00014 -0.00007 -0.00002 -0.00003 -0.00011 0.00001 -0.00011 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00004 -0.00002 -0.00007 0.00006 0.00006 0.00005 0.00003 0.00002 -0.00005 -0.00074 -0.00077 -0.00056 0.00032 0.00012 -0.00029 -0.00009 -0.00015 0.00008 0.00009 -0.00015 0.00006 -0.00003 0.00001 0.00003 -0.00038 -0.00009 -0.00023 0.00036 0.00014 0.00021 -0.00003 0.00007 -0.00004 -0.00003 0.00008 -0.00006 0.00002 0.00019 -0.00021 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0.00007 0.00037 0.00092 0.00067 -0.00038 -0.00063 -0.00156 -0.00064 -0.00026 0.00066 -0.00556 -0.00561 -0.00554 -0.00204 -0.00209 -0.00202 -0.00127 -0.00097 -0.00163 -0.00133 -0.00142 -0.00112 -0.00150 -0.00135 -0.00177 -0.00116 -0.00101 -0.00143 -0.00138 -0.00124 -0.00166 -0.00068 -0.00040 -0.00093 -0.00065 0.00128 0.00026 0.00152 0.00051 0.00001 0.00024 -0.00022 0.00000 -0.00027 -0.00024 0.00004 0.00007 -0.00201 -0.00167 -0.00180 -0.00232 -0.00199 -0.00211 -0.00186 -0.00152 -0.00165 0.00023 0.00021 -0.00006 -0.00008 0.00019 -0.00003 0.00016 -0.00006 0.00007 -0.00006 0.00009 -0.00004 -0.00022 -0.00010 -0.00003 0.00010 2.66876 2.75921 2.64825 2.64989 1.92174 2.79927 1.93768 1.93859 2.84919 2.94524 2.09027 2.10024 2.74891 2.64020 2.71637 2.69132 2.90961 2.11386 2.67129 2.05758 2.66309 2.06739 2.09238 2.08928 2.08553 2.65318 2.07042 2.70150 2.06746 2.07929 2.09502 2.09513 2.04296 1.90183 2.19034 2.19084 1.98994 1.99250 1.95422 1.99680 1.93655 1.91163 1.87197 1.88359 1.85736 2.21722 2.21018 1.85577 1.87780 2.32030 2.08505 1.88521 1.90209 1.96853 1.95201 1.87670 1.88035 1.87099 2.28261 2.12957 1.91838 2.11396 2.25083 2.06331 2.09656 2.12330 1.93900 1.91662 1.93067 1.88778 1.88557 1.90319 2.05713 2.12647 2.09959 2.17264 1.98827 2.12228 2.10904 2.11602 2.05813 1.83887 1.94535 1.94521 1.91318 1.91321 1.90688 0.00226 -3.14063 3.13998 1.06615 -1.06940 -0.00173 3.13399 -3.12440 0.01132 0.00231 -3.13419 3.12497 -0.01152 -3.00399 -0.87980 1.20761 1.00244 3.12664 -1.06914 1.26469 -1.87019 -2.89776 0.25055 -0.85236 2.29595 -3.04936 1.14077 -0.92017 1.07799 -1.01506 -3.07601 -0.91695 -3.00999 1.21224 -3.13518 0.01555 0.00080 -3.13165 3.13412 -0.01308 -0.00189 3.13409 0.00056 -3.13578 3.13447 -0.00188 3.13154 -0.00589 -0.00005 -3.13747 1.08231 -1.00531 -3.10682 -3.11776 1.07781 -1.02370 -1.05899 3.13658 1.03507 -3.13395 0.00684 0.00103 -3.14137 -3.14023 0.00276 -0.00287 3.14012 0.00169 -3.14113 -3.13911 0.00126 3.13917 -0.00123 -0.00368 3.13910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000032 0.008813 0.002218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.285890e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 13 14 15 15 15 13 15 8 9 20 7 26 27 5 7 16 17 6 9 8 10 11 18 12 19 13 21 22 23 24 14 25 14 28 29 30 31 1.4121 1.46 1.4014 1.4023 1.0169 1.4809 1.0252 1.0257 1.5077 1.5586 1.1062 1.1114 1.4547 1.3972 1.4375 1.4243 1.5398 1.1187 1.4136 1.0888 1.4093 1.094 1.1072 1.1056 1.1036 1.4041 1.0956 1.4295 1.0941 1.1004 1.1086 1.1087 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 13 8 8 9 7 7 26 5 5 5 7 7 16 4 4 6 5 5 8 3 3 3 4 4 11 2 2 6 2 2 5 6 6 13 7 7 7 22 22 23 8 8 14 1 1 10 12 12 13 1 1 1 29 29 30 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 9 20 20 26 27 27 7 16 17 16 17 17 6 9 9 8 10 10 4 11 18 11 18 18 6 12 12 5 19 19 13 21 21 22 23 24 23 24 24 14 25 25 10 14 14 13 28 28 29 30 31 30 31 31 117.0752 108.9708 125.4937 125.5244 114.075 114.232 112.0203 114.4094 110.9652 109.5258 107.2658 107.916 106.406 127.0296 126.643 106.3266 107.5928 132.9434 119.462 108.0321 108.9826 112.7996 111.8348 107.5131 107.727 107.197 130.7871 122.0151 109.9123 121.1145 128.9727 118.2252 120.1046 121.6698 111.1022 109.8149 110.6112 108.1737 108.0266 109.0429 117.8619 121.8376 120.3005 124.4833 113.9292 121.5875 120.8481 121.2132 117.9387 105.3699 111.4609 111.4511 109.6046 109.6074 109.2698 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 13 13 13 9 9 20 20 8 8 20 20 26 26 26 27 27 27 7 7 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 3 3 3 4 4 4 18 18 18 2 2 6 6 6 6 21 21 8 8 25 25 1 1 10 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 15 15 15 8 8 8 8 9 9 9 9 7 7 7 7 7 7 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 14 29 30 31 6 12 6 12 5 19 5 19 4 11 18 4 11 18 6 9 6 9 6 9 3 11 18 3 11 18 3 11 18 8 10 8 10 2 19 2 19 2 12 2 12 13 21 13 21 22 23 24 22 23 24 22 23 24 14 25 14 25 1 14 1 14 13 28 13 28 12 28 12 0.1569 -179.9291 179.8949 61.0817 -61.2936 -0.1521 179.526 -178.9935 0.6846 0.2217 -179.539 179.0627 -0.698 -171.7974 -50.0874 69.5086 57.5527 179.2627 -61.1413 72.5344 -107.0981 -165.9363 14.4311 -48.7553 131.6122 -174.6299 65.439 -52.6205 61.8304 -58.1006 -176.1602 -52.4579 -172.3889 69.5515 -179.5934 0.914 0.0994 -179.3932 179.4987 -0.7648 -0.1956 179.5408 0.0316 -179.681 179.6049 -0.1076 179.4395 -0.3237 -0.0049 -179.7682 62.1267 -57.5041 -177.9046 -178.5012 61.8681 -58.5324 -60.5694 179.7998 59.3993 -179.575 0.3799 0.0623 -179.9828 -179.9326 0.1598 -0.1732 179.9191 0.0931 -179.9698 -179.8625 0.0746 179.8741 -0.065 -0.2091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:11,15,14,12,4,10,9,7,5,13,6,8,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s2s6;s2s5;s6;s7;s8;s1s10;s12s13;s1;s4;s4;s7;s9;s2;s10;s11;s11;s11;s12;s3;s3;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482569 0.000000 7.063092 5.888835 0.000000 5.608334 3.650904 2.483230 0.000000 4.983242 2.219674 3.818672 1.476533 0.000000 3.667073 2.230887 4.755408 2.589966 1.422999 0.000000 6.143336 4.516836 1.465814 1.553269 2.551856 3.484665 0.000000 4.127017 1.376630 5.933927 3.703074 2.267566 1.396585 4.567319 0.000000 5.909508 1.368999 4.724118 2.538942 1.375934 2.260421 3.438441 2.251614 0.000000 2.386754 3.557523 5.066551 3.288841 2.608527 1.409064 3.994581 2.414555 3.655212 0.000000 7.155866 4.468711 2.428203 2.556433 3.076677 4.152378 1.528886 4.875535 3.374917 4.966015 0.000000 3.667968 2.518331 7.140710 4.988001 3.611925 2.453244 5.784986 1.399444 3.621632 2.830539 6.133343 0.000000 1.363078 4.121423 6.419254 4.667239 3.812537 2.422480 5.324390 2.763959 4.612599 1.399588 6.191307 2.429874 0.000000 2.383680 3.722903 7.324484 5.355949 4.194053 2.800368 6.078447 2.392028 4.597185 2.428384 6.684656 1.397802 1.393489 0.000000 1.425868 6.208015 6.502154 5.440655 5.194588 4.109410 5.841611 4.945049 6.343380 2.700435 7.053379 4.807635 2.378185 3.667310 0.000000 6.565829 3.986048 2.717202 1.099247 2.109214 3.403468 2.176571 4.326479 2.708948 4.238011 2.811635 5.672764 5.588957 6.181573 6.407535 0.000000 5.149989 4.283841 2.691558 1.098360 2.111082 2.757148 2.173843 4.046485 3.354928 3.019429 3.492449 5.180922 4.399572 5.297639 4.787119 1.747614 0.000000 5.440811 4.650904 2.087699 2.173991 2.804103 3.300710 1.097109 4.425947 3.827625 3.516548 2.145422 5.471480 4.741859 5.578384 5.106743 3.075905 2.513817 0.000000 6.985952 2.131453 4.882330 2.982111 2.244684 3.326825 3.736782 3.266170 1.081181 4.705900 3.334726 4.587916 5.693578 5.643615 7.376299 2.787422 3.920800 4.340009 0.000000 6.222256 1.010659 6.764653 4.579432 3.192657 3.205832 5.393587 2.122987 2.116833 4.474722 5.149341 2.868122 4.863679 4.222393 7.065347 4.799833 5.257776 5.557988 2.498027 0.000000 2.689769 4.361404 4.449144 3.054108 2.891850 2.131083 3.622141 3.377811 4.160724 1.083002 4.842226 3.912485 2.195563 3.431133 2.396298 4.038359 2.511716 3.100118 5.128534 5.334007 0.000000 7.771161 5.435514 2.635124 3.511549 4.102638 5.055983 2.176627 5.785411 4.422545 5.727564 1.096295 6.966637 6.905244 7.443028 7.583703 3.788713 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13220 0.85949 0.93786 0.88050 1.19628 0.97260 1.30812 0.36987 0.11776 0.46341 1.15907 0.83116 0.82816 0.69805 0.99663 1.00455 1.15132 0.11296 0.15454 0.44053 1.15943 0.83094 0.84523 0.81388 1.06086 0.96301 1.03207 0.33371 0.22735 0.27413 1.17421 0.81412 0.72184 0.66982 0.91216 0.90452 0.88576 0.17514 0.19019 0.14152 1.17421 0.81394 0.74496 0.33916 0.90268 0.90542 0.84843 -0.21067 -0.12885 0.20319 1.17423 0.81369 0.74964 0.46012 0.92211 0.92273 0.81924 -0.06763 -0.11297 0.19604 1.17438 0.81416 0.73591 0.53846 0.86120 0.83923 0.88285 0.05873 0.10091 0.09341 1.17422 0.81389 0.75837 0.27371 0.90716 0.87554 0.85906 -0.07565 0.00991 0.18707 1.17429 0.81410 0.75233 0.50841 0.86788 0.92486 0.83777 0.18431 0.12817 0.25114 1.17421 0.81395 0.73840 0.56405 0.90619 0.93725 0.82805 0.18020 0.18043 0.30165 1.17422 0.81427 0.72818 0.67460 0.90984 0.90357 0.91077 0.21132 0.17731 0.20907 1.17430 0.81413 0.74567 0.52079 0.90856 0.93670 0.80037 0.03462 0.14953 0.25015 1.17435 0.81395 0.77422 0.25918 0.88836 0.84634 0.84248 0.01531 -0.12903 0.18223 1.17428 0.81412 0.74617 0.53464 0.93884 0.90233 0.81193 0.15575 0.02709 0.24861 1.17428 0.81430 0.74847 0.67605 0.94159 0.76368 0.96191 0.20291 0.10095 0.17868 0.51401 0.25307 0.51897 0.28305 0.52586 0.26325 0.51834 0.20900 0.49908 0.20050 0.52111 0.22600 0.51583 0.28196 0.51258 0.26444 0.51422 0.25399 0.52001 0.24856 0.51139 0.23365 0.51276 0.23822 0.51520 0.23703 0.51712 0.23490 0.51705 0.26156 0.51721 0.26335 -0.5386 -0.3253 -0.7615 0.9878 -101.5760 -64.2118 -93.2612 0.6082 4.2657 0.6574 -15.2263 22.1379 -6.9115 0.6082 4.2657 0.6574 55.0166 -27.3082 3.6689 9.9619 -23.2555 -21.2169 3.5489 0.5697 -2.4223 18.0227 -3605.9577 -1164.7300 -267.9910 15.2074 77.5486 14.7786 6.1721 -7.9598 -8.0777 -690.9125 -595.1759 -301.9989 -43.6685 9.0670 -4.3873 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 0 188.1411999999999 AuxInfo=1/0/N:11,15,14,12,4,10,9,7,5,13,6,8,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s2s6;s2s5;s6;s7;s8;s1s10;s12s13;s1;s4;s4;s7;s9;s2;s10;s11;s11;s11;s12;s3;s3;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588372 0.000000 6.925677 6.031360 0.000000 5.779236 3.753762 2.459992 0.000000 5.116052 2.292006 3.832535 1.507748 0.000000 3.762842 2.285076 4.687782 2.651667 1.454726 0.000000 5.989081 4.672698 1.480930 1.558644 2.577790 3.397380 0.000000 4.203920 1.401442 5.964305 3.801220 2.333799 1.437465 4.592116 0.000000 6.020891 1.402310 4.877081 2.596173 1.397212 2.282802 3.622389 2.282163 0.000000 2.496707 3.628336 4.864230 3.336982 2.639659 1.424254 3.765262 2.471585 3.690634 0.000000 6.927102 4.718320 2.459170 2.566222 3.143787 4.073437 1.539770 4.932068 3.684048 4.716836 0.000000 3.693409 2.559412 7.129670 5.091078 3.685449 2.493808 5.765622 1.413601 3.670884 2.887688 6.131531 0.000000 1.412085 4.177148 6.217464 4.724755 3.849437 2.431712 5.105387 2.797797 4.645585 1.409308 5.936256 2.464414 0.000000 2.382246 3.769978 7.221187 5.448234 4.258127 2.831927 5.961357 2.413459 4.642428 2.477957 6.547569 1.404057 1.429536 0.000000 1.460012 6.420477 6.406593 5.716860 5.431399 4.300325 5.742414 5.118064 6.565722 2.877853 6.863603 4.910186 2.449977 3.721758 0.000000 6.841467 4.098969 2.682386 1.106169 2.165736 3.531176 2.162507 4.472861 2.752158 4.379400 2.759158 5.840768 5.743535 6.358432 6.795352 0.000000 5.497192 4.367987 2.617463 1.111370 2.151411 2.904046 2.174916 4.187408 3.357757 3.223404 3.503463 5.348117 4.602754 5.499393 5.261498 1.775725 0.000000 5.084174 4.712951 2.174505 2.174885 2.754422 3.068544 1.118653 4.321148 3.937915 3.087504 2.161295 5.301413 4.326090 5.285575 4.799952 3.073589 2.544196 0.000000 7.103439 2.174885 5.099032 3.003984 2.247555 3.351734 3.995998 3.309904 1.088850 4.740024 3.803036 4.656038 5.733012 5.703048 7.603256 2.743760 3.847985 4.546335 0.000000 6.328289 1.016946 6.947475 4.684426 3.268233 3.268977 5.592214 2.157125 2.158214 4.557813 5.474557 2.925404 4.935908 4.284386 7.274283 4.903099 5.327122 5.670200 2.558028 0.000000 2.792905 4.473179 4.207869 3.141499 2.966446 2.188277 3.361230 3.466103 4.243659 1.094044 4.558353 3.981725 2.191367 3.476227 2.580552 4.224483 2.797141 2.617113 5.205001 5.453268 0.000000 7.318841 5.643623 2.744560 3.534042 4.137049 4.882114 2.196483 5.749434 4.717977 5.327777 1.107250 6.835987 6.464601 7.134564 7.152670 3.782567 4.348930 2.512909 4.859220 6.378765 5.077996 0.000000 7.849350 5.040360 2.687020 2.824441 3.545052 4.724235 2.178876 5.502170 3.842286 5.524437 1.105635 6.799049 6.795294 7.347952 7.792231 2.561296 3.782196 3.085416 3.652327 5.707119 5.376236 1.792231 0.000000 6.593220 3.922069 3.424539 2.808912 2.811258 3.598822 2.187533 4.198355 3.087784 4.410293 1.103628 5.355078 5.497072 5.900614 6.755990 3.104420 3.841684 2.495928 3.284968 4.605246 4.505823 1.788941 1.799076 0.000000 4.555672 2.909974 8.098783 5.997446 4.529986 3.493317 6.701836 2.198327 4.227026 3.983255 6.919511 1.095618 3.458074 2.173481 5.866461 6.651968 6.319765 6.289995 5.084637 2.890979 5.077296 7.625597 7.528208 6.052433 0.000000 7.444176 6.774769 1.025246 3.389879 4.660978 5.441050 2.117316 6.690218 5.658247 5.536509 2.647144 7.806577 6.825029 7.849196 6.851006 3.597092 3.614246 2.589419 5.852790 7.670127 4.849924 2.503232 2.907855 3.691319 8.768475 0.000000 6.687244 6.380019 1.025734 2.696167 4.097572 4.805478 2.119484 6.173852 5.275739 4.774825 3.389969 7.271962 6.108111 7.227689 6.020302 3.016796 2.406637 2.541929 5.589535 7.338838 3.967449 3.704405 3.647466 4.261260 8.290384 1.700543 0.000000 2.535695 4.714367 8.235329 6.530586 5.351752 3.924990 6.995640 3.420786 5.686980 3.446787 7.567000 2.181856 2.169361 1.094071 3.993219 7.449966 6.542105 6.258844 6.730230 5.095891 4.353031 8.095416 8.397528 6.898448 2.523829 8.828529 8.212460 0.000000 2.047958 7.432861 7.362309 6.801752 6.528629 5.368256 6.772165 6.095127 7.643401 3.952943 7.882636 5.727982 3.332857 4.429803 1.100388 7.877514 6.312716 5.801696 8.689260 8.249357 3.673766 8.101502 8.832800 7.783012 6.603271 7.743838 6.932942 4.458406 0.000000 2.131908 6.395964 6.083837 5.350311 5.210004 4.223955 5.558832 5.176381 6.404252 2.861287 6.839645 5.147179 2.771744 4.094499 1.108613 6.371963 4.712884 4.754825 7.399394 7.287735 2.369908 7.230143 7.670335 6.836245 6.144098 6.630302 5.562397 4.496949 1.805131 0.000000 2.131837 6.402277 5.725118 5.352814 5.215590 4.226206 5.098757 5.179839 6.412454 2.862087 6.154460 5.150128 2.773141 4.096043 1.108679 6.448074 5.004396 4.074975 7.410744 7.298309 2.371087 6.314194 7.134453 6.111135 6.147531 6.047734 5.417397 4.497600 1.805217 1.808158 0.000000 0.7756522 0.4127759 0.2891087 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6921 LenP2D= 23112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.50D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.417290205115 -650.497818112925 -0.080527907810 -650.677562643499 -0.179744530574 -650.689194408914 -0.011631765415 -650.712186367358 -0.022991958443 -650.713370319659 -0.001183952301 -650.713408331999 -0.000038012340 -650.713422258879 -0.000013926880 -650.713537672562 -0.000115413683 -650.713537917366 -0.000000244804 -650.713537934140 -0.000000016774 -650.713538059694 -0.000000125555 -650.713538068919 -0.000000009224 -650.713538069148 -0.000000000230 -650.713538069223 -0.000000000074 -650.713538069211 0.000000000012 -650.713538069 16 6.485212627338e+02 -3.467859850814e+03 1.192596419308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11915517e-01 -1.27983782e-01 -2.99598403e-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 8 7 7 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 0.037031516 0.007449044 -0.007074803 0.009128868 -0.033401723 -0.006677184 -0.005686407 0.006313803 0.009382701 -0.011374589 0.009093770 0.002233387 -0.014485864 0.014805526 0.004730888 0.005387097 0.017181169 -0.000007696 -0.000552382 -0.010399736 -0.000498936 0.016336247 -0.018900901 -0.006022250 -0.011215067 -0.005659744 0.002267205 -0.015493826 -0.002898446 0.002888610 0.002085359 -0.002617996 -0.003922049 0.002144099 0.000356347 -0.000342021 -0.032922132 0.008660191 0.008311564 0.017556309 -0.020876304 -0.006388811 0.008728490 0.017278416 0.000391765 -0.007704236 0.001134824 0.000540908 0.002615444 0.007411283 0.003145052 0.014385970 -0.002536335 -0.007988575 -0.005490480 0.000516314 0.001735553 0.001166978 -0.005930570 -0.000794352 0.001002244 0.007368346 0.000742513 -0.004410174 0.004133955 -0.004536437 -0.003926587 -0.001112123 0.005033877 0.004751098 -0.004337978 -0.001267610 0.004084569 -0.005823903 -0.001595010 -0.010076291 0.001712690 -0.007441850 0.002776891 0.007252920 0.011493827 0.005053233 0.002357647 -0.000811172 0.006585922 0.000684253 -0.001330280 -0.007870339 -0.000107948 0.005911871 -0.009611959 0.000893209 -0.002110684 0.037031516 0.009747926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.731497638923 -650.731612105473 -0.000114466550 -650.731611013200 0.000001092274 -650.731613056393 -0.000002043193 -650.731676454658 -0.000063398265 -650.731676450588 0.000000004070 -650.731676714735 -0.000000264147 -650.731676847826 -0.000000133091 -650.731676851792 -0.000000003966 -650.731676851915 -0.000000000124 -650.731676851964 -0.000000000048 -650.731676851953 0.000000000010 -650.731676852 12 6.474555494774e+02 -3.440705772897e+03 1.179763686533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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 -18.779128 -14.036177 -13.964334 -9.949405 -9.942305 -9.928009 -9.923522 -9.921419 -9.903394 -9.897722 -9.894381 -9.893337 -9.892040 -9.888764 -9.871821 -0.953863 -0.889171 -0.795433 -0.757461 -0.718886 -0.671321 -0.669609 -0.647330 -0.623793 -0.612892 -0.552042 -0.531565 -0.521857 -0.494498 -0.478197 -0.452452 -0.433402 -0.428519 -0.417834 -0.403920 -0.402581 -0.391236 -0.384922 -0.365235 -0.361392 -0.354532 -0.346765 -0.333906 -0.322582 -0.312820 -0.310007 -0.298973 -0.294618 -0.286683 -0.268777 -0.247900 -0.234852 -0.177716 -0.170520 -0.164939 -0.037815 0.004092 0.029559 0.050257 0.056801 0.072320 0.091382 0.103426 0.108554 0.119433 0.122701 0.128412 0.133099 0.135726 0.147195 0.153522 0.163230 0.167813 0.173229 0.176199 0.180021 0.187571 0.190282 0.201237 0.213189 0.214549 0.220882 0.225655 0.238547 0.240852 0.249886 0.261469 0.280937 0.285300 0.291035 0.294186 0.299079 0.304722 0.311957 0.334270 0.344758 0.353631 0.356373 0.363891 0.367167 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2.540534 3.030177 2.861085 2.849484 2.955383 2.868556 2.969398 2.902020 3.009791 2.813526 2.572482 2.662222 2.663633 2.674349 2.685112 2.725549 2.710664 2.718338 2.865746 2.771388 2.799408 2.763192 2.836557 2.822035 3.088947 2.827012 2.953980 3.085473 3.441422 3.399051 5.373030 57.408734 57.401260 57.398928 57.411494 57.408187 57.407487 57.383348 57.399507 57.395276 57.398721 57.391708 57.383532 80.072866 80.072579 105.841202 6.474555494775D+02 PT1515.300S Thu May 4 19:22:38 2017 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 O N N 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 -0.238094 -0.376966 -0.540605 -0.589271 0.407526 0.122803 -0.099249 0.216738 -0.443263 -0.624378 -0.713141 -0.334838 0.332610 -0.353765 -0.562829 0.232927 0.197980 0.210887 0.272661 0.300418 0.252890 0.202205 0.222981 0.231782 0.231434 0.254962 0.249015 0.247769 0.247981 0.221389 0.219440 0.00000 -9.92801 -9.92352 -9.92142 -9.90339 -9.89772 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0.000021742 -0.000014129 0.000050531 0.000010832 -0.000017120 -0.000050433 -0.000003737 -0.000008355 -0.000015625 -0.000011696 -0.000000126 -0.000016214 0.000010645 188.1411999999999 AuxInfo=1/0/N:11,15,14,12,4,10,9,7,5,13,6,8,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s2s6;s2s5;s6;s7;s8;s1s10;s12s13;s1;s4;s4;s7;s9;s2;s10;s11;s11;s11;s12;s3;s3;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000036906 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:11,15,14,12,4,10,9,7,5,13,6,8,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s2s6;s2s5;s6;s7;s8;s1s10;s12s13;s1;s4;s4;s7;s9;s2;s10;s11;s11;s11;s12;s3;s3;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23848.inp" -scrdir="/scratch/" chk=000036906-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 000036906 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 16 14 14 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 15.9949146 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 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 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 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| 0.000268 0.000064 0.013076 0.003132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.659480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.7548492568 182 424 182 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 188.1411999999999 AuxInfo=1/0/N:11,15,14,12,4,10,9,7,5,13,6,8,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s2s6;s2s5;s6;s7;s8;s1s10;s12s13;s1;s4;s4;s7;s9;s2;s10;s11;s11;s11;s12;s3;s3;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588372 0.000000 6.925677 6.031361 0.000000 5.779236 3.753763 2.459992 0.000000 5.116052 2.292006 3.832535 1.507748 0.000000 3.762842 2.285076 4.687782 2.651667 1.454726 0.000000 5.989080 4.672698 1.480931 1.558643 2.577789 3.397379 0.000000 4.203920 1.401442 5.964306 3.801221 2.333799 1.437466 4.592116 0.000000 6.020891 1.402309 4.877082 2.596174 1.397213 2.282802 3.622389 2.282163 0.000000 2.496706 3.628336 4.864231 3.336982 2.639659 1.424254 3.765261 2.471585 3.690634 0.000000 6.927102 4.718320 2.459171 2.566222 3.143787 4.073437 1.539770 4.932068 3.684049 4.716836 0.000000 3.693410 2.559412 7.129671 5.091078 3.685450 2.493809 5.765622 1.413602 3.670885 2.887688 6.131532 0.000000 1.412085 4.177147 6.217464 4.724754 3.849437 2.431712 5.105387 2.797797 4.645585 1.409308 5.936256 2.464415 0.000000 2.382245 3.769978 7.221187 5.448234 4.258127 2.831928 5.961357 2.413459 4.642428 2.477957 6.547569 1.404058 1.429536 0.000000 1.460011 6.420477 6.406593 5.716860 5.431399 4.300324 5.742414 5.118064 6.565722 2.877854 6.863603 4.910186 2.449977 3.721757 0.000000 6.841466 4.098968 2.682386 1.106169 2.165736 3.531176 2.162508 4.472861 2.752158 4.379400 2.759159 5.840768 5.743534 6.358432 6.795352 0.000000 5.497191 4.367987 2.617463 1.111370 2.151411 2.904046 2.174915 4.187409 3.357757 3.223404 3.503464 5.348117 4.602754 5.499393 5.261498 1.775725 0.000000 5.084174 4.712951 2.174505 2.174885 2.754422 3.068543 1.118653 4.321148 3.937916 3.087504 2.161295 5.301413 4.326090 5.285575 4.799952 3.073589 2.544196 0.000000 7.103439 2.174885 5.099032 3.003984 2.247556 3.351734 3.995998 3.309905 1.088850 4.740024 3.803036 4.656038 5.733012 5.703048 7.603256 2.743760 3.847985 4.546335 0.000000 6.328289 1.016946 6.947475 4.684427 3.268233 3.268977 5.592214 2.157125 2.158214 4.557813 5.474558 2.925405 4.935908 4.284386 7.274283 4.903098 5.327122 5.670200 2.558028 0.000000 2.792904 4.473179 4.207870 3.141499 2.966446 2.188277 3.361230 3.466103 4.243659 1.094044 4.558354 3.981725 2.191366 3.476227 2.580552 4.224483 2.797142 2.617113 5.205002 5.453268 0.000000 7.318841 5.643623 2.744561 3.534042 4.137049 4.882114 2.196484 5.749434 4.717977 5.327777 1.107250 6.835987 6.464601 7.134564 7.152670 3.782568 4.348930 2.512910 4.859221 6.378765 5.077997 0.000000 7.849350 5.040360 2.687021 2.824441 3.545051 4.724235 2.178877 5.502170 3.842287 5.524437 1.105635 6.799049 6.795294 7.347952 7.792231 2.561296 3.782196 3.085417 3.652327 5.707118 5.376236 1.792232 0.000000 6.593219 3.922068 3.424540 2.808912 2.811258 3.598821 2.187533 4.198354 3.087784 4.410292 1.103629 5.355078 5.497071 5.900614 6.755990 3.104419 3.841684 2.495928 3.284968 4.605245 4.505823 1.788941 1.799076 0.000000 4.555672 2.909973 8.098783 5.997447 4.529986 3.493317 6.701835 2.198326 4.227026 3.983255 6.919511 1.095617 3.458075 2.173481 5.866461 6.651968 6.319765 6.289994 5.084636 2.890979 5.077295 7.625597 7.528208 6.052433 0.000000 7.444176 6.774770 1.025247 3.389879 4.660979 5.441050 2.117317 6.690219 5.658248 5.536509 2.647144 7.806578 6.825030 7.849196 6.851007 3.597093 3.614247 2.589420 5.852791 7.670128 4.849925 2.503232 2.907856 3.691319 8.768475 0.000000 6.687243 6.380019 1.025734 2.696166 4.097571 4.805477 2.119483 6.173852 5.275739 4.774824 3.389969 7.271962 6.108111 7.227688 6.020302 3.016796 2.406636 2.541929 5.589535 7.338837 3.967449 3.704405 3.647466 4.261260 8.290383 1.700543 0.000000 2.535695 4.714366 8.235329 6.530586 5.351752 3.924990 6.995639 3.420785 5.686980 3.446786 7.567001 2.181856 2.169361 1.094071 3.993218 7.449965 6.542105 6.258843 6.730230 5.095891 4.353031 8.095415 8.397528 6.898448 2.523829 8.828529 8.212459 0.000000 2.047958 7.432860 7.362309 6.801751 6.528628 5.368256 6.772165 6.095127 7.643401 3.952943 7.882636 5.727982 3.332857 4.429802 1.100388 7.877514 6.312716 5.801696 8.689259 8.249357 3.673766 8.101502 8.832800 7.783012 6.603270 7.743839 6.932942 4.458405 0.000000 2.131908 6.395964 6.083838 5.350311 5.210004 4.223955 5.558833 5.176381 6.404252 2.861288 6.839646 5.147180 2.771744 4.094499 1.108613 6.371963 4.712885 4.754825 7.399395 7.287735 2.369909 7.230144 7.670336 6.836246 6.144098 6.630303 5.562397 4.496948 1.805131 0.000000 2.131837 6.402277 5.725118 5.352814 5.215589 4.226205 5.098757 5.179838 6.412453 2.862087 6.154459 5.150128 2.773140 4.096042 1.108679 6.448073 5.004396 4.074975 7.410743 7.298309 2.371087 6.314194 7.134453 6.111135 6.147530 6.047734 5.417396 4.497600 1.805217 1.808159 0.000000 C12H16N2O 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 0 188.1411999999999 AuxInfo=1/0/N:11,15,14,12,4,10,9,7,5,13,6,8,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s2s6;s2s5;s6;s7;s8;s1s10;s12s13;s1;s4;s4;s7;s9;s2;s10;s11;s11;s11;s12;s3;s3;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7756522 0.4127759 0.2891087 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= 7503 NPrTT= 38038 LenC2= 6921 LenP2D= 23112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.50D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 181 181 181 181 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.459148227540 -650.530737414191 -0.071589186651 -650.694824329457 -0.164086915267 -650.707811081425 -0.012986751968 -650.730296062545 -0.022484981120 -650.731578187498 -0.001282124953 -650.731618104306 -0.000039916808 -650.731632010764 -0.000013906459 -650.731672905936 -0.000040895171 -650.731672789626 0.000000116310 -650.731673232827 -0.000000443202 -650.731673364312 -0.000000131485 -650.731673370536 -0.000000006224 -650.731673370713 -0.000000000177 -650.731673370771 -0.000000000058 -650.731673370776 -0.000000000005 -650.731673371 16 6.474556177334e+02 -3.440705915343e+03 1.179763774982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742804. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 3.75D+02 1.07D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 1.00D+02 1.32D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 5.63D-01 7.08D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 2.58D-04 1.32D-03. 55 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 3.94D-08 1.85D-05. 6 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 4.71D-12 3.81D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 1.42D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 435 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.085 -10.706 169.285 12.071 5.125 90.200 341.262 -37.897 326.056 39.323 13.691 145.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1710.900S Thu May 4 19:30:03 2017 -18.77913 -14.03618 -13.96433 -9.94940 -9.94231 -9.92801 -9.92352 -9.92142 -9.90339 -9.89772 -9.89438 -9.89333 -9.89204 -9.88876 -9.87182 -0.95386 -0.88917 -0.79543 -0.75746 -0.71889 -0.67132 -0.66961 -0.64733 -0.62379 -0.61289 -0.55204 -0.53156 -0.52186 -0.49450 -0.47820 -0.45245 -0.43340 -0.42852 -0.41783 -0.40392 -0.40258 -0.39124 -0.38492 -0.36524 -0.36139 -0.35453 -0.34676 -0.33391 -0.32258 -0.31282 -0.31001 -0.29897 -0.29462 -0.28668 -0.26878 -0.24790 -0.23485 -0.17772 -0.17052 -0.16494 -0.03781 0.00409 0.02956 0.05026 0.05680 0.07232 0.09138 0.10343 0.10855 0.11944 0.12270 0.12841 0.13310 0.13572 0.14720 0.15352 0.16323 0.16781 0.17323 0.17620 0.18002 0.18757 0.19028 0.20124 0.21319 0.21455 0.22088 0.22565 0.23855 0.24086 0.24989 0.26148 0.28093 0.28531 0.29104 0.29419 0.29908 0.30473 0.31196 0.33426 0.34476 0.35363 0.35636 0.36391 0.36717 0.37611 0.38279 0.39306 0.40213 0.40479 0.41943 0.41995 0.42750 0.43740 0.44208 0.44691 0.46709 0.47308 0.47583 0.50177 0.51146 0.52510 0.53112 0.55542 0.56891 0.58319 0.59730 0.60829 0.62143 0.63371 0.65704 0.68192 0.70079 0.70661 0.74391 0.75797 0.78604 0.79701 0.82249 0.83410 0.85845 0.88493 0.90560 0.93611 0.95264 0.96492 0.96947 0.97910 0.99249 1.01634 1.03097 1.05153 1.05644 1.06541 1.09118 1.09932 1.11877 1.13257 1.13875 1.14749 1.17005 1.21080 1.22263 1.24402 1.29425 1.31709 1.34173 1.37014 1.44475 1.46717 1.47070 1.80903 22.31882 22.52066 22.52178 22.55504 22.57663 22.60603 22.65699 22.66301 22.68348 22.72556 22.75553 22.81482 31.48746 31.50412 41.57399 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 O N N 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 -0.271551 -0.405436 -0.596287 -0.568198 0.396293 0.134151 -0.060968 0.214419 -0.438497 -0.566541 -0.704304 -0.322740 0.305818 -0.347844 -0.537342 0.227861 0.195126 0.204293 0.268701 0.301527 0.243596 0.201338 0.219397 0.233294 0.227350 0.267274 0.258938 0.246366 0.241316 0.216637 0.216013 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 O N N C C C C C C C C C C C C -0.271551 -0.103909 -0.070075 -0.145212 0.396293 0.134151 0.143324 0.214419 -0.169796 -0.322946 -0.050274 -0.095390 0.305818 -0.101477 0.136624 0.00000 -3.21461751e-01 6.59482775e-02 1.11051375e-01 1.86084724e+02 -1.07059408e+01 1.69284743e+02 1.20714299e+01 5.12542046e+00 9.01995203e+01 -5.9307 -0.0004 0.0002 0.0006 7.2397 8.6269 33.4510 56.3975 65.0007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3542 56.3794 64.9877 93.2617 149.8948 157.8319 187.4492 213.5488 242.2590 251.1746 266.6630 305.6637 333.4577 368.3619 386.0538 423.3213 430.3891 444.4381 479.4437 485.3902 509.2645 574.2830 592.8272 598.7471 644.8203 700.2120 745.8514 763.1988 789.4635 803.7642 815.5107 835.3102 847.1334 886.4231 909.8220 933.3076 958.3105 996.4397 997.1267 1041.1972 1070.5543 1096.3738 1113.6091 1126.9211 1134.0962 1155.5527 1190.0059 1210.9805 1221.8537 1242.9798 1252.4759 1284.0296 1303.6598 1316.9670 1346.8233 1370.3035 1385.8349 1395.4561 1421.7978 1437.2976 1458.7200 1462.2121 1463.3632 1470.3148 1476.5206 1477.2845 1478.4176 1560.7901 1594.3418 1631.8291 1633.2156 2863.4337 2947.5039 2951.6407 2975.2045 3030.4463 3037.6870 3065.5865 3092.2699 3116.6354 3134.9243 3155.4273 3170.3090 3219.0385 3443.6494 3573.1263 3616.1849 2.9898 3.3851 3.7061 3.5115 3.8444 2.8034 3.3527 1.1656 1.2179 1.3377 1.9909 3.5434 3.0904 3.6157 4.4528 2.8388 3.3617 2.0900 2.0732 1.7652 3.7333 2.5619 1.8393 2.5001 3.5896 4.4825 3.9592 3.5163 1.6568 1.5461 4.3120 1.8184 2.3811 1.6175 3.5317 1.3291 1.9753 1.5360 4.4426 2.1826 2.0703 1.4720 1.2626 1.9382 1.2948 1.3833 2.6641 1.6791 1.4185 2.3067 1.3927 1.5019 2.3486 1.9599 1.4328 1.5512 1.3043 4.7350 1.8797 1.5382 1.1018 2.9913 1.0519 1.0533 1.1523 1.2008 2.6734 6.2868 6.4300 1.3280 3.3595 1.0822 1.0337 1.0654 1.0365 1.1034 1.0948 1.0984 1.0992 1.0985 1.0893 1.0906 1.0955 1.0982 1.0446 1.0975 1.0809 0.0020 0.0063 0.0092 0.0180 0.0509 0.0411 0.0694 0.0313 0.0421 0.0497 0.0834 0.1951 0.2025 0.2891 0.3910 0.2997 0.3669 0.2432 0.2808 0.2450 0.5705 0.4978 0.3809 0.5281 0.8794 1.2949 1.2977 1.2067 0.6084 0.5885 1.6896 0.7475 1.0068 0.7488 1.7224 0.6821 1.0688 0.8985 2.6025 1.3941 1.3980 1.0425 0.9225 1.4502 0.9812 1.0883 2.2228 1.4508 1.2477 2.0997 1.2872 1.4590 2.3517 2.0028 1.5313 1.7161 1.4758 5.4325 2.2388 1.8723 1.3814 3.7682 1.3271 1.3416 1.4801 1.5440 3.4428 9.0233 9.6299 2.0836 5.2797 5.2278 5.2914 5.4686 5.4056 5.9702 5.9519 6.0818 6.1927 6.2867 6.3075 6.3980 6.4871 6.7050 7.2985 8.2553 8.3279 0.5865 1.1165 1.2233 9.4618 0.0232 2.2584 4.9647 8.2053 1.8737 28.8481 6.1081 1.9701 21.4120 1.6299 2.6007 2.6875 3.2460 19.7306 49.3293 56.5701 1.4286 82.0959 85.9125 65.8616 10.6149 6.3373 0.5880 5.8808 52.2505 19.9219 13.5787 32.3484 7.1174 1.9123 17.7978 0.0158 2.6738 0.1029 41.1293 7.5972 13.1164 34.3272 0.2244 28.0492 7.2350 0.0401 110.1318 39.4038 10.2915 15.8636 11.0116 6.6097 13.0209 16.3165 28.6440 2.7690 27.9916 25.0601 32.4367 10.5199 4.0357 54.4547 13.3167 6.8225 12.7934 1.8546 92.7121 2.6234 25.9125 30.8475 48.2181 91.6397 54.0226 54.1092 32.4626 55.7464 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