Gaussian 09 GINC-KIMIK2119 CBGUSER 000135357 EM64L-G09RevD.01 10-Jul-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 250.19069999999988 0 1 AuxInfo=1/0/N:19,20,17,15,18,12,13,9,10,14,11,5,7,16,6,8,3,2,4,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:35ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2;;s2s3s5;;s3s4s7;s5;s5;;s9s11;s10s11;s7;s7;s1s14;s15;s16s17;s11;s1;s9;s10;s2;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26694.inp" -scrdir="/scratch/" chk=000135357.chk nprocshared=8 mem=21GB #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 000135357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 5 5 5 7 7 7 9 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 18 19 19 19 20 20 20 16 20 4 6 23 6 8 8 6 9 10 8 14 15 12 21 13 22 12 13 19 24 25 16 26 17 27 18 18 28 29 30 31 32 33 34 35 1.3612 1.4268 1.3417 1.3589 1.0129 1.3114 1.3655 1.3347 1.4425 1.3947 1.395 1.4355 1.3952 1.3952 1.3949 1.0873 1.3949 1.086 1.3949 1.3949 1.4913 1.0868 1.0869 1.3951 1.0876 1.3948 1.087 1.3949 1.3948 1.0862 1.0846 1.0953 1.0953 1.0945 1.0953 1.0949 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 6 6 2 6 6 9 2 2 3 8 8 14 3 3 4 5 5 12 5 5 13 12 12 13 9 9 11 10 10 11 7 7 16 7 7 17 1 1 14 15 15 18 16 16 17 11 11 11 30 30 31 1 1 1 33 33 34 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 6 23 23 8 8 9 10 10 3 5 5 14 15 15 4 7 7 12 21 21 13 22 22 13 19 19 11 24 24 11 25 25 16 26 26 17 27 27 14 18 18 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.0697 111.1309 118.2694 130.5997 102.2995 100.9305 120.0271 119.9691 120.0038 109.8316 122.9721 127.1963 120.0265 120.0078 119.9656 115.8075 121.5716 122.6209 119.995 121.3756 118.6294 119.9998 122.7108 117.2894 119.9945 119.9735 120.0319 120.0077 119.3231 120.6691 119.9993 119.3446 120.656 120.012 121.4057 118.5823 120.0198 122.0569 117.9233 120.0254 119.9818 119.9928 120.0027 119.9607 120.0366 120.0071 123.8499 116.143 111.1653 111.1355 110.0675 106.9909 108.6756 108.7047 111.5595 107.1674 111.5531 106.9621 112.2777 106.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 16 6 23 4 4 23 23 8 8 6 6 2 2 9 9 10 10 6 6 10 10 6 6 9 9 14 14 15 15 8 8 15 15 8 8 14 14 5 5 21 21 5 5 22 22 13 13 19 19 12 12 19 19 12 12 12 13 13 13 7 7 26 26 7 7 27 27 1 1 14 14 15 15 28 28 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 20 20 20 4 4 6 6 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 14 18 33 34 35 8 8 3 5 3 5 2 5 4 7 3 7 2 3 2 3 12 21 12 21 13 22 13 22 3 4 3 4 16 26 16 26 17 27 17 27 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 25 30 31 32 30 31 32 1 18 1 18 18 28 18 28 17 29 17 29 16 29 16 29 179.9527 0.0057 -63.2307 -179.9984 63.2335 -0.0016 -179.9734 0.0228 -179.9604 179.9901 0.0069 -0.032 179.9503 0.0337 179.9927 -0.0202 -179.9787 179.9824 0.0022 -0.0688 179.951 179.9582 -0.0175 0.0095 -179.9662 -179.9488 0.0062 0.0 179.9549 0.0776 -179.9662 -179.9595 -0.0033 179.9771 -0.0264 0.0142 -179.9892 -179.9676 0.0264 -0.0047 179.9892 -0.019 -179.8992 179.9574 0.0772 0.0 179.8882 -179.9573 -0.0691 0.019 179.8975 179.9813 -0.1401 -0.0095 -179.8962 -179.9718 0.1414 -150.0593 -31.0054 89.4762 29.9031 148.957 -90.5614 -179.9707 -0.0237 0.0326 179.9796 0.0047 -179.9953 -179.9895 0.0105 179.9707 -0.0367 0.0237 -179.9837 -0.0142 179.9926 179.9858 -0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 9288 LenP2D= 29809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.47D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00875 0.01338 0.01526 0.01620 0.01630 0.01961 0.01975 0.01989 0.02019 0.02150 0.02153 0.02153 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02164 0.02188 0.02206 0.02319 0.02464 0.07135 0.07301 0.10034 0.10684 0.13178 0.15852 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16060 0.16195 0.21328 0.21976 0.22041 0.22940 0.23500 0.23734 0.24133 0.24649 0.24939 0.24996 0.25000 0.25000 0.25090 0.29295 0.31654 0.33865 0.33966 0.34204 0.34207 0.34228 0.34308 0.34427 0.35112 0.35133 0.35146 0.35181 0.35189 0.35241 0.35290 0.35742 0.37831 0.39974 0.41638 0.42147 0.42442 0.42658 0.43144 0.45030 0.45625 0.46022 0.46257 0.46444 0.46471 0.46480 0.46506 0.46643 0.47771 0.52382 0.53368 0.53826 0.59080 0.65536 RFO step: Lambda=-3.54827253D-06. 1 2 3 0.00117547 0.00000135 0.00000000 0.00000077 0.00000012 0.00000012 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 2.65623 2.76454 2.63057 2.62406 1.92176 2.56884 2.63892 2.59712 2.77009 2.68459 2.68481 2.77952 2.66961 2.69005 2.65887 2.06793 2.66231 2.07356 2.68407 2.68231 2.86742 2.07229 2.07238 2.67288 2.06580 2.65683 2.06678 2.67871 2.67577 2.07085 2.06700 2.08638 2.08633 2.09311 2.09395 2.07822 2.09395 2.05155 1.94730 2.07229 2.26360 1.82961 1.77649 2.07449 2.13776 2.07092 1.88539 2.19421 2.20358 2.08232 2.10610 2.09477 1.98599 2.15669 2.14050 2.10190 2.06472 2.11656 2.10263 2.10882 2.07173 2.05785 2.11320 2.11198 2.11747 2.08315 2.08257 2.11558 2.08484 2.08277 2.09298 2.09724 2.09297 2.08426 2.08350 2.11543 2.00865 2.17136 2.10318 2.11513 2.08912 2.07894 2.07606 2.11662 2.09050 1.94783 1.94575 1.93578 1.88787 1.87210 1.87105 1.94535 1.83564 1.94535 1.91394 1.90837 1.91394 3.14129 -0.00027 -1.06860 -3.14140 1.06897 0.00004 -3.14154 -0.00018 3.14107 3.14140 -0.00054 0.00023 -3.14101 -0.00023 -3.14153 0.00012 3.14143 3.14056 -0.00144 0.00261 -3.13939 -3.13925 -0.00153 -0.00117 3.13655 3.13915 0.00185 0.00119 -3.13610 0.00067 -3.14061 -3.14104 0.00086 3.14143 -0.00010 -0.00004 -3.14158 -3.14146 0.00011 0.00002 3.14158 -0.00264 3.13766 -3.14025 0.00006 0.00259 -3.13765 3.13997 -0.00027 0.00626 -3.13405 -3.11649 0.02639 -0.00622 3.13402 3.11654 -0.02641 -2.64994 -0.53671 1.54692 0.51108 2.62431 -1.57525 -3.14152 0.00004 0.00002 3.14158 0.00001 -3.14159 -3.14156 0.00003 3.14154 -0.00004 -0.00002 3.14159 -0.00001 3.14157 3.14159 -0.00001 -0.00010 0.00007 -0.00008 -0.00044 0.00004 0.00026 -0.00062 0.00022 0.00011 -0.00001 0.00004 0.00012 0.00005 0.00008 0.00022 0.00003 0.00028 0.00004 0.00012 0.00005 0.00018 -0.00001 -0.00002 0.00006 0.00005 0.00031 0.00005 -0.00019 0.00024 -0.00002 0.00016 0.00002 0.00002 0.00001 -0.00007 0.00013 -0.00007 -0.00056 -0.00027 0.00005 0.00023 -0.00018 0.00011 0.00001 -0.00003 0.00002 0.00031 -0.00006 -0.00025 0.00006 0.00003 -0.00009 0.00003 -0.00006 0.00003 0.00001 0.00004 -0.00006 0.00001 0.00005 -0.00006 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00005 0.00003 -0.00008 0.00003 0.00005 -0.00008 0.00012 -0.00025 0.00013 -0.00007 0.00005 0.00001 -0.00006 0.00013 -0.00008 0.00006 0.00006 0.00003 -0.00009 -0.00003 -0.00003 -0.00008 -0.00010 -0.00008 0.00003 0.00020 0.00003 0.00000 0.00000 -0.00007 0.00000 0.00007 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 0.00010 -0.00001 0.00004 0.00012 -0.00001 0.00007 -0.00013 -0.00001 -0.00004 0.00003 -0.00002 -0.00001 -0.00011 0.00000 -0.00011 0.00000 -0.00003 -0.00001 -0.00012 0.00001 0.00001 -0.00002 -0.00002 -0.00009 -0.00001 -0.00004 -0.00006 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00011 -0.00034 0.00029 0.00005 0.00011 0.00039 -0.00005 -0.00002 0.00007 0.00015 -0.00012 -0.00003 0.00002 -0.00002 0.00000 -0.00031 0.00015 0.00016 -0.00004 -0.00001 0.00005 -0.00005 -0.00003 0.00008 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00004 -0.00002 0.00006 0.00000 -0.00005 0.00005 0.00001 -0.00005 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00010 0.00012 -0.00006 -0.00005 -0.00005 0.00012 0.00003 0.00003 -0.00002 0.00012 -0.00002 0.00006 -0.00017 0.00006 0.00000 0.00000 0.00013 0.00000 -0.00013 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00005 0.00006 -0.00002 -0.00004 -0.00005 -0.00007 -0.00001 0.00006 0.00003 0.00002 0.00009 0.00006 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 0.00045 0.00078 0.00012 -0.00124 0.00001 0.00042 -0.00142 0.00028 0.00027 0.00005 0.00005 0.00019 0.00003 0.00021 0.00035 0.00003 0.00055 0.00003 0.00023 0.00001 0.00045 -0.00006 -0.00009 0.00009 0.00010 0.00048 0.00009 -0.00049 0.00052 -0.00008 0.00027 -0.00003 -0.00002 0.00001 -0.00030 0.00024 -0.00030 -0.00194 -0.00050 -0.00039 0.00090 -0.00059 -0.00010 0.00009 -0.00002 -0.00007 0.00079 0.00019 -0.00097 0.00029 0.00004 -0.00033 0.00041 -0.00018 -0.00023 0.00005 0.00004 -0.00009 0.00012 0.00020 -0.00032 0.00003 -0.00016 0.00013 0.00000 0.00018 -0.00018 -0.00012 0.00011 0.00001 0.00005 0.00033 -0.00039 0.00027 0.00006 -0.00033 0.00019 -0.00061 0.00042 -0.00023 0.00030 -0.00006 -0.00019 0.00081 -0.00062 0.00042 0.00040 0.00018 -0.00073 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0.00003 0.00013 0.00006 0.00016 -0.00140 -0.00169 -0.00158 -0.00142 -0.00171 -0.00161 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 2.65669 2.76538 2.63079 2.62281 1.92181 2.56938 2.63749 2.59748 2.77022 2.68464 2.68482 2.77974 2.66962 2.69025 2.65911 2.06797 2.66276 2.07359 2.68428 2.68230 2.86775 2.07224 2.07230 2.67295 2.06587 2.65723 2.06685 2.67817 2.67622 2.07077 2.06725 2.08635 2.08632 2.09312 2.09366 2.07842 2.09366 2.04951 1.94645 2.07219 2.26455 1.82912 1.77678 2.07453 2.13772 2.07092 1.88633 2.19428 2.20257 2.08263 2.10612 2.09444 1.98609 2.15666 2.14044 2.10190 2.06476 2.11652 2.10270 2.10898 2.07149 2.05792 2.11303 2.11208 2.11745 2.08332 2.08242 2.11546 2.08493 2.08279 2.09299 2.09756 2.09264 2.08453 2.08351 2.11514 2.00886 2.17070 2.10363 2.11492 2.08941 2.07885 2.07585 2.11733 2.09001 1.94819 1.94609 1.93591 1.88726 1.87199 1.87089 1.94480 1.83467 1.94480 1.91411 1.90999 1.91412 3.14130 -0.00026 -1.06926 -3.14141 1.06961 -0.00007 -3.14158 0.00023 3.14112 -3.14146 -0.00057 -0.00028 -3.14116 0.00025 -3.14131 -0.00011 3.14145 3.14126 -0.00117 0.00310 -3.13933 -3.13932 -0.00167 -0.00103 3.13663 3.13923 0.00212 0.00107 -3.13605 0.00071 -3.14084 -3.14099 0.00064 3.14144 -0.00009 -0.00005 -3.14157 -3.14147 0.00010 0.00002 3.14159 -0.00271 3.13769 -3.14025 0.00016 0.00263 -3.13771 3.13984 -0.00050 0.00624 -3.13417 -3.11654 0.02624 -0.00619 3.13415 3.11660 -0.02625 -2.65134 -0.53840 1.54534 0.50965 2.62260 -1.57685 -3.14152 0.00005 0.00001 3.14157 0.00002 -3.14159 -3.14156 0.00002 3.14154 -0.00005 -0.00001 3.14158 -0.00002 3.14158 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000622 0.000110 0.004986 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.217255e-06 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 1 2 2 2 3 3 4 5 5 5 7 7 7 9 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 18 19 19 19 20 20 20 16 20 4 6 23 6 8 8 6 9 10 8 14 15 12 21 13 22 12 13 19 24 25 16 26 17 27 18 18 28 29 30 31 32 33 34 35 1.4056 1.4629 1.392 1.3886 1.017 1.3594 1.3965 1.3743 1.4659 1.4206 1.4207 1.4709 1.4127 1.4235 1.407 1.0943 1.4088 1.0973 1.4204 1.4194 1.5174 1.0966 1.0967 1.4144 1.0932 1.4059 1.0937 1.4175 1.416 1.0958 1.0938 1.1041 1.104 1.1076 1.1081 1.0997 1.1081 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 16 4 4 6 6 2 6 6 9 2 2 3 8 8 14 3 3 4 5 5 12 5 5 13 12 12 13 9 9 11 10 10 11 7 7 16 7 7 17 1 1 14 15 15 18 16 16 17 11 11 11 30 30 31 1 1 1 33 33 34 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 6 23 23 8 8 9 10 10 3 5 5 14 15 15 4 7 7 12 21 21 13 22 22 13 19 19 11 24 24 11 25 25 16 26 26 17 27 27 14 18 18 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.5453 111.5718 118.7335 129.6947 104.8287 101.7855 118.8597 122.4848 118.6552 108.0251 125.719 126.2559 119.3083 120.6704 120.0213 113.7889 123.5692 122.6419 120.4297 118.2997 121.2702 120.4718 120.8266 118.7011 117.9064 121.0773 121.0074 121.3221 119.3556 119.3223 121.2138 119.4523 119.3338 119.9188 120.163 119.9182 119.4193 119.3758 121.205 115.0871 124.4098 120.5031 121.188 119.6977 119.1143 118.9495 121.2737 119.7768 111.6024 111.4832 110.9118 108.1671 107.2635 107.2035 111.4601 105.1742 111.4602 109.6606 109.3417 109.661 -DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-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 20 20 16 16 16 6 23 4 4 23 23 8 8 6 6 2 2 9 9 10 10 6 6 10 10 6 6 9 9 14 14 15 15 8 8 15 15 8 8 14 14 5 5 21 21 5 5 22 22 13 13 19 19 12 12 19 19 12 12 12 13 13 13 7 7 26 26 7 7 27 27 1 1 14 14 15 15 28 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 16 16 20 20 20 4 4 6 6 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 14 18 33 34 35 8 8 3 5 3 5 2 5 4 7 3 7 2 3 2 3 12 21 12 21 13 22 13 22 3 4 3 4 16 26 16 26 17 27 17 27 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 25 30 31 32 30 31 32 1 18 1 18 18 28 18 28 17 29 17 29 16 29 16 179.9829 -0.0152 -61.2265 -179.9892 61.2474 0.0021 -179.9972 -0.0102 179.9699 -180.0109 -0.0308 0.0133 -179.9666 -0.0129 -179.9965 0.0067 179.9905 179.9407 -0.0828 0.1497 -179.8738 -179.8659 -0.0879 -0.0668 179.7112 179.8598 0.1061 0.0684 -179.6853 0.0384 -179.9438 -179.9682 0.0495 179.9909 -0.0057 -0.0025 -179.9991 -179.9924 0.0062 0.0009 179.9995 -0.1515 179.7747 -179.9228 0.0033 0.1483 -179.7741 179.9072 -0.0152 0.3585 -179.5677 -178.5618 1.512 -0.3566 179.5659 178.5646 -1.5129 -151.8305 -30.7512 88.6318 29.2827 150.362 -90.255 -179.9957 0.0025 0.001 179.9991 0.0007 -179.9999 -179.9979 0.0015 179.997 -0.0024 -0.001 179.9996 -0.0006 179.9988 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19069999999988 AuxInfo=1/0/N:19,20,17,15,18,12,13,9,10,14,11,5,7,16,6,8,3,2,4,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:35ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2;;s2s3s5;;s3s4s7;s5;s5;;s9s11;s10s11;s7;s7;s1s14;s15;s16s17;s11;s1;s9;s10;s2;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.872486 0.000000 5.074476 2.185310 0.000000 6.051528 1.341660 2.287527 0.000000 7.415254 2.461878 2.467365 3.600507 0.000000 6.381404 1.358876 1.311438 2.227349 1.442480 0.000000 3.659385 3.459141 2.444930 2.430525 4.838180 3.466202 0.000000 4.839148 2.064087 1.365512 1.334661 3.505540 2.085053 1.435460 0.000000 7.299657 3.715529 2.937762 4.677179 1.394729 2.457547 5.368710 4.236583 0.000000 8.740203 2.879682 3.697849 4.206049 1.394992 2.457055 5.908906 4.495758 2.416015 0.000000 9.715670 5.100506 5.132854 6.343929 2.789801 4.232281 7.566657 6.281426 2.416143 2.416025 0.000000 8.543388 4.876693 4.331224 5.959601 2.415869 3.735647 6.763605 5.615371 1.394947 2.789672 1.394867 0.000000 9.802780 4.274282 4.878822 5.597443 2.416075 3.735322 7.199845 5.813362 2.789859 1.394854 1.394942 2.415979 0.000000 2.387326 4.492183 2.848895 3.684932 5.298555 4.114285 1.395188 2.451823 5.477910 6.544370 7.838963 6.833374 7.714629 0.000000 4.151001 4.140185 3.706256 2.853944 5.954135 4.522707 1.395191 2.451595 6.641661 6.870016 8.732997 8.032351 8.222118 2.416120 0.000000 1.361156 5.793403 4.243845 4.846012 6.691631 5.502281 2.416579 3.729593 6.817173 7.938192 9.200248 8.149079 9.107550 1.395069 2.789845 0.000000 3.658523 5.524696 4.860883 4.248319 7.221587 5.813759 2.416422 3.729228 7.782945 8.208467 9.972726 9.177504 9.540970 2.789865 1.394775 2.416057 0.000000 2.386693 6.223562 5.075923 5.071176 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4.351481 2.174636 3.080755 3.090662 9.819740 10.899602 11.154374 12.101870 12.236565 1.107626 12.855709 5.185129 5.172382 7.226221 3.186410 3.204087 9.019992 10.981783 13.047665 13.260056 1.780903 1.780196 0.000000 2.134037 8.608874 6.950598 7.600159 9.372100 8.280676 5.131881 6.478655 9.242972 10.719279 11.697356 10.465769 11.785920 4.092423 5.189256 2.778758 4.226639 2.872447 13.018186 1.108072 8.292243 11.039599 9.558279 10.562441 12.804336 4.535313 6.220312 4.749126 2.376904 13.791559 12.983124 13.457363 0.000000 2.047404 9.007964 7.084657 8.176213 9.352384 8.443287 5.720415 6.911617 8.985996 10.756338 11.411495 10.089627 11.688797 4.426657 6.115563 3.330068 5.367002 3.958877 12.629662 1.099746 7.950397 11.224011 10.006247 10.026203 12.752876 4.502915 7.202858 6.052467 3.676889 13.499256 12.514794 12.977149 1.804786 0.000000 2.134037 8.609562 6.950859 7.600883 9.372319 8.281095 5.132217 6.479085 9.243174 10.720095 11.697692 10.466309 11.786975 4.092689 5.189561 2.778908 4.226839 2.872541 13.014272 1.108070 8.292904 11.041270 9.559105 10.563601 12.806242 4.535583 6.220648 4.749280 2.376793 13.851519 13.049650 13.312768 1.808025 1.804788 0.000000 0.8278248 0.1278381 0.1108954 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 11325 NPrTT= 58435 LenC2= 9205 LenP2D= 29413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.65D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.713900226630 -856.769468512726 -0.055568286096 -856.937240753985 -0.167772241259 -856.391669386766 0.545571367219 -856.962186892851 -0.570517506085 -857.019820346216 -0.057633453364 -857.020895060951 -0.001074714735 -857.020983360962 -0.000088300011 -857.021001032877 -0.000017671915 -857.021003970106 -0.000002937230 -857.020990200816 0.000013769290 -857.020990307213 -0.000000106397 -857.020990358150 -0.000000050938 -857.020990484435 -0.000000126284 -857.020990492036 -0.000000007602 -857.020990492224 -0.000000000187 -857.020990492286 -0.000000000063 -857.020990492283 0.000000000003 -857.020990492 18 8.544414348933e+02 -4.739085242277e+03 1.656021293238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206515. IVT= 180540 IEndB= 180540 NGot= 2818572288 MDV= 2465528854 LenX= 2465528854 LenY= 2465475513 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.37615001e-01 2.06871678e-01 -1.87725385e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016587809 -0.031711346 -0.000017992 0.031857846 0.026415407 0.000040335 -0.015859141 -0.025296281 0.000051367 -0.022489001 0.029459974 0.000023905 -0.009890921 0.004681153 -0.000042418 0.049582914 -0.002902761 0.000204106 -0.005712046 -0.001220391 0.000052912 -0.039227562 -0.017575370 -0.000139795 -0.001065768 -0.017508078 -0.000645105 0.013682628 0.007909557 -0.000679223 0.015421812 -0.006007691 0.002277232 -0.008943027 -0.004460725 -0.000352627 -0.002085494 0.010450922 -0.000264570 0.005481681 -0.017696092 -0.000045783 -0.012683786 0.020396360 -0.000010123 -0.007540029 0.015480730 0.000080374 0.002998231 0.004823202 -0.000007985 -0.016658817 0.016110772 -0.000035091 0.007443868 -0.002492356 0.003875141 -0.010906627 -0.016352667 -0.000069294 -0.007280183 0.001525388 0.000131860 -0.003299231 0.006644209 0.000123982 0.004208820 -0.000177378 0.000007038 0.002421423 -0.005699518 0.000412289 0.005909439 0.002433810 0.000413243 0.004870876 -0.000996468 0.000004681 0.007100559 0.002796664 -0.000002420 -0.004348508 0.004387578 0.000006954 -0.004430908 -0.005816763 0.000000604 0.005311769 0.003654529 0.000306332 0.001284436 -0.006195392 0.000346631 0.005725005 -0.002379002 -0.006115912 -0.005525633 0.006507518 0.003970067 0.003561472 -0.005649801 -0.000005425 -0.005503905 0.006460310 -0.003895293 0.049582914 0.011459000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.045332616385 -857.045351852678 -0.000019236293 -857.045348108536 0.000003744142 -857.045355994776 -0.000007886240 -857.045356168218 -0.000000173442 -857.045356187263 -0.000000019045 -857.045356189990 -0.000000002728 -857.045356190871 -0.000000000880 -857.045356190886 -0.000000000015 -857.045356190917 -0.000000000031 -857.045356191 10 8.528420876012e+02 -4.681754140594e+03 1.628391622112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206515. IVT= 180540 IEndB= 180540 NGot= 2818572288 MDV= 2465528854 LenX= 2465528854 LenY= 2465475513 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785479 -14.080589 -14.031858 -13.995639 -9.980351 -9.957955 -9.955326 -9.946137 -9.933014 -9.927128 -9.922723 -9.915057 -9.915048 -9.912056 -9.911406 -9.902322 -9.901271 -9.900100 -9.893248 -9.892482 -0.991048 -0.961060 -0.825631 -0.798766 -0.777910 -0.760024 -0.711660 -0.686113 -0.680224 -0.679913 -0.640390 -0.625406 -0.589068 -0.579929 -0.560386 -0.538882 -0.534128 -0.510877 -0.502280 -0.468546 -0.451179 -0.426720 -0.422219 -0.419906 -0.414631 -0.411795 -0.406906 -0.397510 -0.382790 -0.381596 -0.380174 -0.367396 -0.362604 -0.347855 -0.337375 -0.328016 -0.320979 -0.316921 -0.312690 -0.307030 -0.287234 -0.273351 -0.272574 -0.268716 -0.257630 -0.236529 -0.221968 -0.218632 -0.199215 -0.185574 -0.075714 -0.056907 -0.046302 -0.022980 0.010148 0.037319 0.038287 0.050090 0.089262 0.093892 0.095474 0.101749 0.103003 0.118476 0.126295 0.130887 0.142140 0.144111 0.145805 0.155741 0.157309 0.159180 0.172312 0.172535 0.173620 0.179468 0.180834 0.190911 0.197838 0.203905 0.223049 0.227381 0.229461 0.235902 0.238588 0.240123 0.243658 0.254911 0.261493 0.262044 0.276411 0.281705 0.284882 0.299231 0.307410 0.312893 0.314362 0.323439 0.331653 0.333865 0.339710 0.342418 0.347997 0.351676 0.354852 0.368687 0.378450 0.383235 0.385191 0.387076 0.394332 0.395861 0.397192 0.403026 0.409191 0.416986 0.419883 0.425139 0.431820 0.436702 0.441988 0.448075 0.458547 0.461605 0.485077 0.495600 0.498396 0.512867 0.518970 0.521234 0.533040 0.537173 0.544297 0.581734 0.600164 0.612723 0.620977 0.623731 0.625997 0.634087 0.655901 0.663199 0.664998 0.681907 0.702250 0.718583 0.726313 0.743302 0.764165 0.774720 0.796480 0.801547 0.818820 0.838424 0.864977 0.884474 0.915815 0.927410 0.931940 0.963374 0.969083 0.975427 0.995284 1.016547 1.021449 1.038805 1.045275 1.047330 1.048337 1.077459 1.079818 1.089325 1.100273 1.114840 1.147260 1.161982 1.187375 1.211793 1.237626 1.242802 1.274572 1.288294 1.302168 1.372331 1.389227 1.455090 1.483630 1.535131 1.548443 1.787727 22.273061 22.401810 22.499810 22.516457 22.529099 22.558184 22.565932 22.579616 22.631547 22.640058 22.679433 22.698570 22.709208 22.726903 22.779247 22.793130 31.419736 31.545153 31.585496 41.563888 29.116540 22.044091 22.047631 22.045605 15.953570 15.956559 15.952715 15.958352 15.953717 15.956593 15.954598 15.954458 15.954126 15.953973 15.954733 15.955566 15.954784 15.956019 15.952954 15.954426 1.861702 2.537768 2.099848 1.605516 1.641735 1.724927 1.631426 1.607890 1.635682 1.704368 1.549938 1.645204 1.652161 1.662073 1.455495 1.537293 1.598993 1.709977 1.337512 1.443408 1.436928 1.423355 1.381352 1.358009 1.223844 1.425769 1.156943 1.441369 1.281202 1.143046 1.098347 1.351177 1.417317 1.170814 1.009279 1.072179 1.504325 1.468418 1.562121 1.380750 1.449594 2.050782 2.017428 1.462133 1.395687 1.136160 1.951180 1.318369 1.497561 1.661677 1.688624 1.591818 1.407305 1.496707 1.810091 1.481165 1.900170 1.891384 1.124979 1.128503 1.186737 1.559550 1.699406 1.874293 1.827238 1.131417 1.551552 1.340515 1.208798 1.358540 1.285857 1.157558 1.190324 1.189158 1.354286 1.435015 1.638182 1.471727 1.512556 1.441903 1.830261 1.637817 1.615311 1.113499 1.199667 1.397479 1.358636 1.169747 1.522684 1.375529 1.622856 1.720422 1.308652 1.456951 2.280085 1.354832 1.791851 1.537575 1.492803 1.790177 1.438823 1.368758 1.984612 1.401288 1.634984 1.943923 2.056551 2.075280 1.936821 1.632311 1.879519 1.611662 1.588147 1.980884 1.561887 2.013071 2.061347 1.640523 2.449149 2.292887 1.540813 2.092899 2.458614 2.456993 1.930077 1.505083 2.090786 1.983018 1.963631 2.360549 2.055025 2.042979 2.149120 2.416337 2.273619 2.973222 1.960355 2.876821 2.824170 2.642975 2.027780 2.499940 2.115633 2.226953 2.572995 2.220965 2.096111 2.388458 2.416251 2.408013 2.756535 2.429988 2.400227 2.804251 2.883054 3.056253 2.812263 2.793647 2.869648 2.836245 2.931306 2.895344 2.843800 2.754242 2.795179 2.987769 2.888690 2.494804 2.634438 2.683957 2.667876 2.977114 2.638366 2.627752 2.978981 2.925449 2.887757 2.710885 2.713922 2.812883 2.662015 3.258906 3.017016 2.871445 2.882449 2.924069 2.931180 4.264593 4.007930 5.386347 57.411705 57.408040 57.413616 57.392983 57.410722 57.405640 57.407874 57.406856 57.401962 57.388070 57.394272 57.394130 57.397427 57.397296 57.381621 57.381974 80.089803 80.046520 80.071445 105.841734 8.528420876012D+02 PT1257.100S 2017-07-10T06:15:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.241685 -0.431457 -0.078266 -0.017970 0.342778 0.151032 0.387143 -0.089992 -0.392024 -0.349307 0.461953 -0.405332 -0.434067 -0.548312 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94560 0.90203 1.06047 1.05465 1.31326 0.24467 0.27661 0.48141 1.15925 0.83095 0.83852 0.73915 0.93724 1.00256 1.13748 0.16310 0.20281 0.43911 1.15980 0.83020 0.88578 0.77935 0.89721 1.12810 0.88822 -0.06389 0.31705 0.30447 1.16007 0.82993 0.90867 0.82762 0.79875 1.09790 0.91753 -0.02170 0.22850 0.30053 1.17431 0.81388 0.75166 0.46436 0.89196 0.92807 0.80195 -0.13202 -0.24932 0.21712 1.17437 0.81393 0.77433 0.31660 0.93681 0.80302 0.82482 -0.09384 0.07171 0.20417 1.17434 0.81384 0.75500 0.45770 0.89608 0.93109 0.78462 -0.10155 -0.29379 0.21844 1.17439 0.81387 0.77726 0.40062 0.92782 0.82072 0.81525 -0.07875 0.17317 0.23786 1.17439 0.81397 0.75364 0.57213 0.95233 0.91782 0.73912 0.12781 0.10621 0.22243 1.17437 0.81402 0.74930 0.54362 0.91903 0.92825 0.76834 0.03868 0.15811 0.25603 1.17445 0.81404 0.76019 0.38974 0.90670 0.91314 0.74307 -0.13492 -0.20807 0.20553 1.17439 0.81403 0.75054 0.55974 0.91458 0.93753 0.76076 0.02336 0.19614 0.24970 1.17439 0.81404 0.75034 0.55863 0.92859 0.91856 0.76576 0.16684 0.07756 0.24689 1.17431 0.81396 0.74617 0.59562 0.92029 0.93737 0.77621 0.13519 0.19456 0.23168 1.17434 0.81405 0.74847 0.55728 0.91239 0.94036 0.77100 0.05687 0.17421 0.24069 1.17447 0.81395 0.77465 0.32154 0.95362 0.76818 0.80627 -0.13610 -0.02973 0.20684 1.17441 0.81410 0.75259 0.53789 0.93196 0.92021 0.75346 0.02948 0.05579 0.24753 1.17432 0.81413 0.74644 0.53442 0.92753 0.90681 0.80016 0.15892 0.02932 0.28782 1.17419 0.81432 0.72352 0.73092 0.88098 0.92556 0.92610 0.16375 0.23390 0.23258 1.17435 0.81432 0.74811 0.68548 0.72054 0.95175 0.96294 0.07022 0.22183 0.18808 0.51085 0.21247 0.51840 0.28050 0.49064 0.17969 0.51557 0.24956 0.51602 0.25154 0.50767 0.20304 0.51333 0.22442 0.51640 0.26171 0.51590 0.24360 0.50989 0.26386 0.50959 0.26137 0.50607 0.25449 0.51170 0.26901 0.51328 0.24296 0.51170 0.26902 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.270399 -0.450166 -0.126290 -0.047809 0.338040 0.174077 0.364228 -0.062218 -0.379833 -0.349738 0.436122 -0.380751 -0.401592 -0.525359 -0.389651 0.346312 -0.217419 -0.379853 -0.805827 -0.537626 0.276678 0.201101 0.329673 0.234871 0.232436 0.289294 0.262244 0.221899 0.240500 0.226248 0.229039 0.239447 0.219291 0.243762 0.219274 0.00000 7.90358847e-01 9.09049982e-02 -2.53108201e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0089 0.2311 -0.0643 2.0232 -70.6817 -105.4809 -123.2497 8.2714 -0.3848 0.0814 29.1224 -5.6768 -23.4456 8.2714 -0.3848 0.0814 -56.7764 -2.1235 -1.6038 16.3539 -50.4485 -2.7247 -1.4593 -2.4589 0.3857 0.9143 -8585.1752 -1576.4910 -144.2741 264.4946 -16.0805 98.6745 -2.7373 -10.8925 2.3711 -1728.0959 -1924.5085 -326.7952 7.1751 1.9837 17.0826 0 -857.0453562 6.129E-9 1.889E-4 21.6517906,-4.2205509,-17.4312397,6.1496159,-0.2861129,0.0605485 C01 [X(C16H15N3O1)] 0.7903588 0.090905 -0.0253108 @ 0.000215943 -0.000113682 0.000000690 0.000420042 -0.000274157 -0.000014419 -0.000584224 -0.000017479 -0.000031522 0.000168252 0.000021448 -0.000005431 0.000072938 -0.000176077 0.000018084 -0.000426524 0.000856305 0.000029250 0.000047427 -0.000059228 0.000000645 0.000501012 -0.000493009 0.000025605 -0.000199628 0.000182875 -0.000016709 -0.000313831 0.000085307 -0.000015036 -0.000068868 0.000127876 -0.000006588 0.000086488 -0.000211623 -0.000003440 0.000294406 -0.000021611 0.000033465 -0.000016345 0.000097967 -0.000002588 0.000283867 -0.000047694 0.000002086 -0.000119336 0.000143978 -0.000000746 -0.000284203 0.000285478 -0.000001731 0.000117606 -0.000596118 0.000002301 0.000024185 -0.000030295 -0.000069094 -0.000473038 0.000473040 -0.000002451 0.000002178 -0.000056298 0.000002466 0.000053863 0.000043643 0.000007895 -0.000047522 0.000092035 -0.000005151 0.000006572 0.000012862 -0.000011593 -0.000021168 -0.000001975 -0.000013218 -0.000003035 -0.000076534 0.000000327 -0.000043388 0.000063391 -0.000000120 -0.000000572 -0.000031476 0.000000322 -0.000176729 0.000061902 -0.000000908 0.000047120 -0.000041220 0.000026930 0.000069529 0.000003337 0.000048435 0.000018444 -0.000023846 0.000002208 0.000144492 -0.000074138 0.000022386 0.000059709 -0.000131132 -0.000000010 0.000144339 -0.000073852 -0.000022340 250.19069999999988 AuxInfo=1/0/N:19,20,17,15,18,12,13,9,10,14,11,5,7,16,6,8,3,2,4,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:35ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2;;s2s3s5;;s3s4s7;s5;s5;;s9s11;s10s11;s7;s7;s1s14;s15;s16s17;s11;s1;s9;s10;s2;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000135357 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:19,20,17,15,18,12,13,9,10,14,11,5,7,16,6,8,3,2,4,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:35ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2;;s2s3s5;;s3s4s7;s5;s5;;s9s11;s10s11;s7;s7;s1s14;s15;s16s17;s11;s1;s9;s10;s2;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13159.inp" -scrdir="/scratch/" chk=000135357-Freq.chk nprocshared=8 mem=21GB #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 000135357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000859 0.000189 0.158523 0.029244 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.083800e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.4750738191 230 540 230 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:19,20,17,15,18,12,13,9,10,14,11,5,7,16,6,8,3,2,4,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:35ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2;;s2s3s5;;s3s4s7;s5;s5;;s9s11;s10s11;s7;s7;s1s14;s15;s16s17;s11;s1;s9;s10;s2;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.972664 0.000000 5.116088 2.223567 0.000000 6.130434 1.392038 2.321033 0.000000 7.480956 2.540400 2.520622 3.710807 0.000000 6.473684 1.388591 1.359370 2.299421 1.465866 0.000000 3.688978 3.574751 2.526855 2.496580 4.984004 3.604362 0.000000 4.866215 2.146644 1.396459 1.374337 3.617509 2.183953 1.470856 0.000000 7.281410 3.794619 2.959179 4.766558 1.420622 2.485394 5.463369 4.306011 0.000000 8.860100 3.040418 3.803069 4.408633 1.420740 2.530673 6.129608 4.685853 2.443850 0.000000 9.742682 5.282262 5.230960 6.548885 2.864923 4.330310 7.754631 6.452322 2.464724 2.464185 0.000000 8.496063 4.989420 4.365947 6.081613 2.454098 3.782200 6.868273 5.704603 1.407013 2.814746 1.420351 0.000000 9.878361 4.447605 4.976070 5.808649 2.456295 3.814048 7.408791 5.997182 2.816608 1.408835 1.419416 2.432960 0.000000 2.379555 4.611226 2.935344 3.760238 5.432953 4.251953 1.412698 2.488658 5.552914 6.738262 7.984664 6.903398 7.885958 0.000000 4.232854 4.276298 3.810264 2.939053 6.129948 4.682366 1.423512 2.515128 6.769221 7.133169 8.966859 8.175642 8.480026 2.456499 0.000000 1.405614 5.934169 4.349697 4.942231 6.844432 5.660147 2.447361 3.787860 6.905901 8.152450 9.355270 8.227063 9.295323 1.414428 2.830397 0.000000 3.761319 5.669728 4.969410 4.344039 7.397478 5.978892 2.443187 3.795197 7.902824 8.470629 10.192847 9.305830 9.792371 2.820906 1.405935 2.440765 0.000000 2.497401 6.389252 5.205551 5.188954 7.723333 6.406321 2.838553 4.309342 7.981270 8.936918 10.385137 9.347941 10.174269 2.458725 2.458330 1.417511 1.415956 0.000000 11.054162 6.775638 6.718358 8.059515 4.382094 5.847394 9.245091 7.962222 3.856321 3.855922 1.517376 2.558287 2.556603 9.409168 10.475296 10.756714 11.686743 11.833113 0.000000 1.462932 8.329195 6.552519 7.390312 8.940454 7.905645 4.898837 6.194146 8.736160 10.314466 11.194640 9.932508 11.341190 3.720075 5.135890 2.453122 4.300735 2.886017 12.490028 0.000000 6.313507 4.054839 2.592028 4.747100 2.165568 2.666249 4.921793 3.987331 1.094304 3.428305 3.461126 2.185319 3.910783 4.774097 6.303708 6.063770 7.313995 7.231560 4.742098 7.754753 0.000000 9.259545 2.755268 4.144533 4.137639 2.195509 2.785896 6.202511 4.731752 3.448118 1.097278 3.445723 3.911750 2.161858 7.014103 7.025161 8.410558 8.410415 9.041059 4.717810 10.689232 4.346051 0.000000 7.966120 1.016953 3.217410 2.081600 2.922471 2.183169 4.486187 3.110827 4.310930 2.929429 5.357245 5.332424 4.300563 5.595139 5.014373 6.889612 6.420304 7.253219 6.784151 9.304951 4.768689 2.291646 0.000000 8.595548 5.936313 5.008561 6.931912 3.442835 4.651262 7.423676 6.394185 2.166802 3.911331 2.178417 1.096610 3.429208 7.261115 8.788791 8.504641 9.825786 9.719417 2.762240 9.989099 2.512711 5.008349 6.358304 0.000000 10.916886 5.110386 5.937016 6.500548 3.445433 4.697104 8.298716 6.854703 3.913242 2.169523 2.177740 3.429481 1.096656 8.867701 9.288563 10.281445 10.635341 11.100950 2.760081 12.378414 5.007373 2.475029 4.763961 4.339488 0.000000 2.576285 4.621142 2.584730 4.075412 4.904825 3.941638 2.177768 2.703118 4.783722 6.285799 7.246739 6.072251 7.310867 1.093175 3.448714 2.176702 3.914077 3.446993 8.615799 4.035942 3.897375 6.721104 5.637259 6.327978 8.342927 0.000000 5.325825 3.989929 4.122757 2.598517 6.172830 4.708492 2.179442 2.728191 7.013765 6.996092 9.037684 8.400384 8.387668 3.442076 1.093694 3.924018 2.183151 3.454001 10.554776 6.210363 6.707930 6.721986 4.547708 9.120334 9.098992 4.345716 0.000000 4.659751 6.380360 5.937810 5.003608 8.297538 6.851257 3.437511 4.680670 8.891831 9.291657 11.127994 10.298444 10.645941 3.916742 2.168896 3.431454 1.095844 2.171577 12.633119 4.956082 8.350924 9.135451 7.029729 10.857953 11.439682 5.009909 2.515539 0.000000 2.788734 7.477230 6.278309 6.258030 8.798554 7.494918 3.932279 5.403104 9.007851 10.025022 11.429976 10.358656 11.252303 3.456226 3.442796 2.194438 2.177079 1.093810 12.863840 2.583382 8.217150 10.134781 8.329797 10.681295 12.187145 4.359182 4.350679 2.492366 0.000000 11.869271 7.125520 7.344090 8.463005 4.903283 6.350888 9.853356 8.511612 4.615784 4.111261 2.180582 3.434393 2.721147 10.124995 11.021027 11.496596 12.279756 12.514908 1.104063 13.315702 5.574604 4.794589 6.994008 3.760452 2.512769 9.387898 11.013160 13.187368 13.564078 0.000000 11.054399 7.383771 7.052348 8.602110 4.901474 6.336043 9.560586 8.361802 4.113423 4.610542 2.179076 2.726832 3.427258 9.582451 10.850083 10.881254 11.997910 12.031353 1.104038 12.460717 4.830680 5.548819 7.497386 2.524500 3.750367 8.714232 11.019705 12.982444 13.029831 1.788283 0.000000 11.430065 7.227946 7.165887 8.501876 4.875799 6.313535 9.671712 8.402937 4.343612 4.351482 2.174636 3.080756 3.090662 9.819740 10.899602 11.154373 12.101870 12.236565 1.107626 12.855708 5.185128 5.172382 7.226222 3.186410 3.204087 9.019992 10.981783 13.047665 13.260057 1.780903 1.780196 0.000000 2.134037 8.608873 6.950597 7.600159 9.372100 8.280676 5.131881 6.478655 9.242972 10.719279 11.697356 10.465768 11.785919 4.092422 5.189256 2.778758 4.226639 2.872447 13.018185 1.108073 8.292243 11.039599 9.558279 10.562441 12.804336 4.535313 6.220312 4.749126 2.376904 13.791559 12.983124 13.457363 0.000000 2.047404 9.007965 7.084657 8.176213 9.352385 8.443288 5.720416 6.911618 8.985997 10.756339 11.411496 10.089627 11.688797 4.426658 6.115564 3.330068 5.367002 3.958877 12.629663 1.099746 7.950397 11.224012 10.006247 10.026204 12.752877 4.502916 7.202858 6.052467 3.676890 13.499257 12.514794 12.977149 1.804787 0.000000 2.134038 8.609562 6.950859 7.600883 9.372320 8.281096 5.132217 6.479086 9.243175 10.720095 11.697693 10.466309 11.786975 4.092690 5.189561 2.778909 4.226839 2.872541 13.014272 1.108071 8.292905 11.041271 9.559105 10.563601 12.806243 4.535583 6.220648 4.749280 2.376793 13.851520 13.049650 13.312768 1.808025 1.804789 0.000000 C16H15N3O 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 0 250.19069999999988 AuxInfo=1/0/N:19,20,17,15,18,12,13,9,10,14,11,5,7,16,6,8,3,2,4,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:35ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2;;s2s3s5;;s3s4s7;s5;s5;;s9s11;s10s11;s7;s7;s1s14;s15;s16s17;s11;s1;s9;s10;s2;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8278248 0.1278381 0.1108954 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= 11325 NPrTT= 58435 LenC2= 9205 LenP2D= 29413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.65D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.764423824365 -856.797899695937 -0.033475871572 -856.954716331676 -0.156816635739 -856.474980964587 0.479735367088 -856.998475952499 -0.523494987911 -857.043580542910 -0.045104590411 -857.045216975120 -0.001636432210 -857.045347251083 -0.000130275963 -857.045357699802 -0.000010448719 -857.045361424538 -0.000003724736 -857.045352498248 0.000008926290 -857.045352441402 0.000000056846 -857.045352693142 -0.000000251740 -857.045352793236 -0.000000100094 -857.045352808522 -0.000000015286 -857.045352808836 -0.000000000314 -857.045352808957 -0.000000000121 -857.045352808980 -0.000000000023 -857.045352809 18 8.528420983214e+02 -4.681754159710e+03 1.628391634761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206895. IVT= 180920 IEndB= 180920 NGot= 2818572288 MDV= 2465528474 LenX= 2465528474 LenY= 2465475133 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036538. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 7.36D+02 1.26D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.12D+02 2.29D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.24D+00 9.60D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 6.82D-04 2.20D-03. 79 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.16D-07 3.83D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 9.03D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.18D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.177 7.381 212.765 0.639 0.200 86.551 569.649 12.507 476.404 1.091 0.308 132.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1776.200S 2017-07-10T06:18:58.000+02:00 -18.78548 -14.08059 -14.03186 -13.99564 -9.98035 -9.95795 -9.95533 -9.94614 -9.93301 -9.92713 -9.92272 -9.91506 -9.91505 -9.91206 -9.91141 -9.90232 -9.90127 -9.90010 -9.89325 -9.89248 -0.99105 -0.96106 -0.82563 -0.79877 -0.77791 -0.76002 -0.71166 -0.68611 -0.68022 -0.67991 -0.64039 -0.62541 -0.58907 -0.57993 -0.56039 -0.53888 -0.53413 -0.51088 -0.50228 -0.46854 -0.45118 -0.42672 -0.42222 -0.41991 -0.41463 -0.41179 -0.40691 -0.39751 -0.38279 -0.38160 -0.38017 -0.36740 -0.36260 -0.34786 -0.33737 -0.32802 -0.32098 -0.31692 -0.31269 -0.30703 -0.28723 -0.27335 -0.27257 -0.26872 -0.25763 -0.23653 -0.22197 -0.21863 -0.19922 -0.18557 -0.07571 -0.05691 -0.04630 -0.02298 0.01015 0.03732 0.03829 0.05009 0.08926 0.09389 0.09547 0.10175 0.10300 0.11848 0.12630 0.13089 0.14214 0.14411 0.14581 0.15574 0.15731 0.15918 0.17231 0.17253 0.17362 0.17947 0.18083 0.19091 0.19784 0.20391 0.22305 0.22738 0.22946 0.23590 0.23859 0.24012 0.24366 0.25491 0.26149 0.26204 0.27641 0.28170 0.28489 0.29923 0.30741 0.31290 0.31436 0.32344 0.33165 0.33387 0.33971 0.34242 0.34800 0.35168 0.35485 0.36869 0.37845 0.38323 0.38519 0.38707 0.39433 0.39586 0.39719 0.40303 0.40919 0.41699 0.41988 0.42514 0.43182 0.43671 0.44199 0.44807 0.45855 0.46160 0.48508 0.49560 0.49840 0.51287 0.51897 0.52123 0.53304 0.53717 0.54430 0.58173 0.60016 0.61272 0.62098 0.62373 0.62599 0.63409 0.65590 0.66320 0.66500 0.68190 0.70225 0.71858 0.72631 0.74330 0.76416 0.77472 0.79648 0.80155 0.81882 0.83842 0.86498 0.88447 0.91582 0.92741 0.93194 0.96338 0.96908 0.97543 0.99529 1.01655 1.02145 1.03880 1.04527 1.04733 1.04834 1.07746 1.07982 1.08933 1.10027 1.11484 1.14727 1.16199 1.18738 1.21179 1.23763 1.24280 1.27457 1.28829 1.30217 1.37233 1.38923 1.45509 1.48363 1.53513 1.54844 1.78773 22.27306 22.40181 22.49981 22.51646 22.52910 22.55818 22.56593 22.57962 22.63155 22.64006 22.67943 22.69857 22.70921 22.72690 22.77925 22.79313 31.41974 31.54515 31.58549 41.56389 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.270399 -0.450161 -0.126281 -0.047809 0.338041 0.174072 0.364225 -0.062224 -0.379844 -0.349736 0.436122 -0.380747 -0.401601 -0.525336 -0.389661 0.346308 -0.217419 -0.379845 -0.805824 -0.537637 0.276681 0.201100 0.329673 0.234872 0.232438 0.289289 0.262244 0.221897 0.240498 0.226247 0.229039 0.239447 0.219294 0.243762 0.219277 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 20 O N N N C C C C C C C C C C C C C C C C -0.270399 -0.120488 -0.126281 -0.047809 0.338041 0.174072 0.364225 -0.062224 -0.103163 -0.148636 0.436122 -0.145875 -0.169163 -0.236048 -0.127417 0.346308 0.004478 -0.139347 -0.111092 0.144696 0.00000 7.91069345e-01 -8.45950742e-02 2.57484927e-02 3.56177487e+02 7.38089379e+00 2.12765002e+02 6.38855856e-01 1.99513021e-01 8.65508907e+01 -7.4091 -0.0009 -0.0006 -0.0002 4.6635 5.8867 9.9005 23.3926 36.2417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8830 23.2062 36.2363 47.4922 65.3899 80.5094 116.4261 130.5047 189.1226 203.8870 219.9561 249.8844 265.2587 290.6484 311.0418 347.3622 364.5626 389.6243 403.3926 453.4617 455.9561 507.6717 525.6918 549.4368 583.6513 611.5960 635.9445 667.0542 675.9082 688.0579 698.4716 726.7475 747.2600 793.0610 796.5176 814.5071 825.1742 858.7253 888.8015 923.5775 936.7185 953.2291 967.4444 977.3864 980.8067 987.7346 993.9075 1008.2715 1012.8045 1047.6360 1063.9260 1090.1809 1096.7089 1111.5236 1124.6066 1133.1005 1157.1735 1179.2869 1197.3849 1214.2518 1227.0524 1242.0742 1281.8887 1301.2207 1322.0858 1350.9553 1376.4359 1394.9853 1398.4687 1406.2924 1419.8047 1433.2773 1461.4309 1466.3877 1469.8730 1472.2877 1474.0908 1477.4536 1512.1290 1555.5543 1581.2935 1588.4652 1626.6090 1629.7421 2954.5855 2975.7153 3039.4633 3057.3661 3087.7684 3112.0951 3124.2267 3128.8896 3132.9202 3139.5057 3162.3798 3167.2105 3172.4073 3177.2937 3618.0438 1.1581 2.7388 4.1611 4.9807 4.6018 3.8593 4.4660 5.0041 3.5213 1.9066 4.6510 4.3047 1.7765 5.1128 3.4210 4.9960 4.8154 4.9025 2.8362 5.2393 3.1574 2.8710 5.9968 4.5826 5.4269 5.4692 6.9640 1.8087 6.9359 2.1446 2.0778 3.0255 4.2658 5.1593 1.6943 6.5275 1.5224 1.3005 1.4144 1.5383 8.2981 1.3551 8.3948 1.3341 5.9093 1.4107 1.3624 5.8618 2.9362 1.5754 2.6237 1.9415 2.2994 1.2609 1.9322 2.1449 1.3866 1.1584 1.1186 3.1535 3.1125 5.1262 1.8134 1.7261 2.0393 1.7653 6.0012 7.8378 1.2239 3.1798 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