Gaussian 09 GINC-KIMIK2077 CBGUSER 000297749 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.1311 0 1 AuxInfo=1/0/N:12,10,8,9,13,6,11,3,4,5,7,2,1/CRV:5.2,7.2,12.1,13.1/rA:27N1N1CCCCCCCCC2CC2HHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s5;s1s7;s10;s2s12;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29123.inp" -scrdir="/scratch/" chk=000297749.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297749 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 12 12 12 11 13 5 6 8 14 6 7 9 15 7 10 16 17 18 11 19 9 20 21 22 23 12 24 25 13 26 27 1.1555 1.1555 1.5633 1.5564 1.5539 1.0956 1.5533 1.5688 1.5529 1.0962 1.5739 1.5295 1.1154 1.0971 1.097 1.4559 1.1176 1.5527 1.1007 1.1006 1.1013 1.0991 1.5372 1.1099 1.111 1.4535 1.1159 1.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 17 4 4 4 5 5 11 3 3 3 9 9 20 4 4 4 8 8 22 5 5 5 12 12 24 10 10 10 13 13 26 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 6 8 14 8 14 14 7 9 15 9 15 15 7 10 16 10 16 16 4 17 18 17 18 18 5 11 19 11 19 19 9 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 100.8489 110.0088 113.4879 101.56 115.7337 113.8797 101.9598 101.7399 116.1817 107.1135 113.8794 114.4815 102.393 115.4172 108.3771 112.1063 109.5309 108.7684 93.9623 113.6761 114.3196 113.6147 114.0151 107.1167 103.3019 111.6152 110.2546 111.7301 111.17 108.7174 103.5928 112.2108 110.9337 112.0186 111.4752 106.7123 103.239 110.8488 112.5581 111.4971 112.2976 106.514 111.5414 109.6726 110.4164 109.5895 109.7302 105.7237 111.0954 110.3932 110.2867 109.6573 109.5936 105.6711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 A57 A58 1 2 1 2 11 13 11 13 7 12 7 12 18 25 18 25 -1 -1 -2 -2 180.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9944 180.0453 180.1599 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 6 6 6 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 6 6 6 14 14 14 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 7 7 7 15 15 15 3 3 3 10 10 10 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 10 16 7 10 16 7 10 16 4 17 18 4 17 18 4 17 18 9 20 21 9 20 21 9 20 21 3 17 18 3 17 18 3 17 18 5 11 19 5 11 19 5 11 19 8 22 23 8 22 23 8 22 23 4 11 19 4 11 19 4 11 19 12 24 25 12 24 25 12 24 25 4 22 23 4 22 23 4 22 23 13 26 27 13 26 27 13 26 27 39.436 161.5101 -76.2656 -67.2385 54.8356 177.0599 163.8599 -74.066 48.1583 -58.0555 -176.0132 60.5634 55.1982 -62.7595 173.8172 179.066 61.1083 -62.315 71.2523 -49.7687 -169.0278 -34.9446 -155.9656 84.7753 -160.0598 78.9192 -40.3399 55.0114 173.0197 -63.8566 -55.5518 62.4565 -174.4199 179.4312 -62.5605 60.5632 -31.9887 88.2032 -150.8569 74.441 -165.3671 -44.4272 -157.9336 -37.7417 83.1983 35.5566 -83.944 156.8753 -71.0288 169.4706 50.2899 161.6987 42.1981 -76.9826 -4.5218 -124.6351 113.7101 -128.8248 111.0619 -10.5928 110.3408 -9.7725 -131.4273 68.8741 -169.53 -53.4157 -174.4149 -52.819 63.2953 -53.1407 68.4552 -175.4305 -0.2995 118.7533 -121.7943 120.851 -120.0962 -0.6438 -119.6487 -0.5959 118.8566 -179.0696 59.0543 -57.347 59.2864 -62.5897 -178.9911 -56.3859 -178.262 65.3366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5386 LenP2D= 18912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.04D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00266 0.00350 0.00689 0.01533 0.02136 0.02510 0.02794 0.03188 0.03553 0.03864 0.04132 0.04207 0.04489 0.04576 0.04608 0.04886 0.04950 0.05137 0.05240 0.05489 0.05554 0.05750 0.05865 0.06046 0.06130 0.06587 0.06733 0.06805 0.07087 0.07294 0.07507 0.08076 0.08193 0.08254 0.09293 0.09547 0.09887 0.11419 0.11790 0.12148 0.14864 0.15950 0.16298 0.17119 0.21986 0.22398 0.22847 0.23615 0.23766 0.24452 0.25507 0.26411 0.27185 0.27587 0.28627 0.30400 0.31814 0.31934 0.31984 0.32024 0.32594 0.32771 0.33538 0.33602 0.33714 0.33868 0.33940 0.34031 0.34128 0.34161 0.37484 0.37524 1.10238 1.30790 RFO step: Lambda=-4.01158852D-08. 1 2 0.00044598 0.00000009 0.00000006 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.25682 2.25505 2.95913 2.94218 2.94364 2.08426 2.93714 2.97356 2.94430 2.08013 3.01261 2.91397 2.09423 2.08618 2.08718 2.77876 2.09331 2.97598 2.08626 2.08744 2.08703 2.08844 2.93867 2.09090 2.09044 2.78332 2.09289 2.09116 1.76221 1.93306 1.97407 1.77167 2.01313 1.98809 1.77375 1.77733 2.03890 1.87333 1.97722 1.99804 1.78402 2.05327 1.87692 1.96196 1.89331 1.88708 1.64880 1.97419 1.98210 1.96760 1.97929 1.90337 1.79934 1.97132 1.92213 1.96116 1.92841 1.88139 1.79788 1.97404 1.91955 1.96713 1.93971 1.86660 1.80287 1.92396 1.95744 1.93964 1.96785 1.87291 1.95444 1.90762 1.93144 1.90213 1.90575 1.85984 1.96551 1.91792 1.92281 1.89692 1.89294 1.86473 3.12966 3.12652 3.13794 3.13787 0.67324 2.83092 -1.31841 -1.19261 0.96507 3.09893 2.83446 -1.29104 0.84282 -1.01479 -3.05778 1.04392 0.97610 -1.06689 3.03481 3.13417 1.09118 -1.09030 1.23092 -0.89770 -2.98329 -0.62867 -2.75729 1.44031 -2.80367 1.35089 -0.73469 0.96973 3.01815 -1.09127 -0.96281 1.08560 -3.02381 3.13046 -1.10432 1.06946 -0.57069 1.55018 -2.62855 1.28761 -2.87471 -0.77026 -2.77263 -0.65176 1.45269 0.59645 -1.47722 2.72024 -1.25932 2.95019 0.86447 2.81314 0.73946 -1.34625 -0.06218 -2.18991 1.99127 -2.27999 1.87547 -0.22654 1.91737 -0.21037 -2.31237 1.05643 -3.11725 -1.07426 3.12151 -1.05217 0.99082 -1.07222 1.03729 3.08028 0.02026 2.08303 -2.09652 2.15353 -2.06688 0.03676 -2.03458 0.02819 2.13183 3.11080 0.99341 -1.05662 0.99811 -1.11927 3.11388 -1.02707 3.13873 1.08870 0.00010 0.00010 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00004 0.00002 -0.00002 0.00001 -0.00002 0.00005 0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00007 -0.00008 0.00005 -0.00009 0.00004 0.00002 -0.00001 -0.00003 -0.00006 -0.00001 0.00008 0.00002 0.00013 -0.00010 0.00003 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2.25692 2.25515 2.95899 2.94223 2.94357 2.08429 2.93706 2.97356 2.94436 2.08014 3.01264 2.91396 2.09423 2.08618 2.08718 2.77886 2.09325 2.97597 2.08629 2.08745 2.08705 2.08842 2.93866 2.09089 2.09046 2.78335 2.09289 2.09115 1.76232 1.93291 1.97403 1.77172 2.01316 1.98810 1.77367 1.77730 2.03894 1.87338 1.97723 1.99804 1.78400 2.05327 1.87687 1.96192 1.89328 1.88720 1.64881 1.97422 1.98210 1.96752 1.97923 1.90345 1.79938 1.97136 1.92215 1.96116 1.92832 1.88139 1.79784 1.97411 1.91940 1.96722 1.93967 1.86665 1.80291 1.92404 1.95737 1.93962 1.96779 1.87294 1.95437 1.90756 1.93148 1.90210 1.90578 1.85995 1.96554 1.91795 1.92278 1.89685 1.89289 1.86482 3.12983 3.12653 3.13807 3.13801 0.67292 2.83054 -1.31867 -1.19299 0.96463 3.09861 2.83424 -1.29133 0.84265 -1.01469 -3.05761 1.04396 0.97609 -1.06682 3.03475 3.13423 1.09131 -1.09030 1.23108 -0.89766 -2.98326 -0.62861 -2.75735 1.44024 -2.80369 1.35076 -0.73485 0.96978 3.01821 -1.09122 -0.96277 1.08565 -3.02377 3.13049 -1.10427 1.06949 -0.57098 1.54994 -2.62875 1.28727 -2.87500 -0.77051 -2.77292 -0.65200 1.45249 0.59647 -1.47724 2.72019 -1.25921 2.95026 0.86450 2.81319 0.73948 -1.34628 -0.06183 -2.18963 1.99162 -2.27960 1.87578 -0.22616 1.91764 -0.21016 -2.31210 1.05596 -3.11784 -1.07474 3.12099 -1.05281 0.99029 -1.07272 1.03666 3.07976 0.02022 2.08310 -2.09646 2.15360 -2.06671 0.03691 -2.03441 0.02846 2.13209 3.11073 0.99338 -1.05676 0.99819 -1.11916 3.11388 -1.02713 3.13871 1.08857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000013 0.001623 0.000446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.830490e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 12 12 12 11 13 5 6 8 14 6 7 9 15 7 10 16 17 18 11 19 9 20 21 22 23 12 24 25 13 26 27 1.1943 1.1933 1.5659 1.5569 1.5577 1.1029 1.5543 1.5735 1.5581 1.1008 1.5942 1.542 1.1082 1.104 1.1045 1.4705 1.1077 1.5748 1.104 1.1046 1.1044 1.1052 1.5551 1.1065 1.1062 1.4729 1.1075 1.1066 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 17 4 4 4 5 5 11 3 3 3 9 9 20 4 4 4 8 8 22 5 5 5 12 12 24 10 10 10 13 13 26 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 6 8 14 8 14 14 7 9 15 9 15 15 7 10 16 10 16 16 4 17 18 17 18 18 5 11 19 11 19 19 9 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 100.9669 110.7559 113.106 101.5095 115.3438 113.9094 101.6286 101.8335 116.8202 107.3342 113.2861 114.479 102.2167 117.6437 107.5396 112.4122 108.4785 108.1219 94.4692 113.1128 113.5658 112.7353 113.4052 109.0551 103.0949 112.9482 110.1301 112.3661 110.49 107.796 103.0107 113.1042 109.982 112.7084 111.1373 106.9481 103.2967 110.235 112.153 111.1329 112.7493 107.31 111.9809 109.2988 110.6636 108.9838 109.1914 106.5612 112.6155 109.8888 110.1686 108.6853 108.4578 106.841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 1 2 1 11 13 11 7 12 7 18 25 18 -1 -1 -2 179.3162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1364 179.7908 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 6 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 6 6 6 14 14 14 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 7 7 7 15 15 15 3 3 3 10 10 10 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 20 20 20 21 21 21 5 5 5 24 24 24 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 7 10 16 7 10 16 7 10 16 4 17 18 4 17 18 4 17 18 9 20 21 9 20 21 9 20 21 3 17 18 3 17 18 3 17 18 5 11 19 5 11 19 5 11 19 8 22 23 8 22 23 8 22 23 4 11 19 4 11 19 4 11 19 12 24 25 12 24 25 12 24 25 4 22 23 4 22 23 4 22 23 13 26 27 13 26 27 13 26 38.5736 162.1997 -75.5392 -68.3315 55.2945 177.5556 162.4027 -73.9713 48.2898 -58.1433 -175.1981 59.8123 55.9264 -61.1284 173.882 179.575 62.5202 -62.4694 70.5263 -51.4346 -170.9299 -36.0201 -157.981 82.5237 -160.6387 77.4004 -42.0948 55.5616 172.927 -62.5251 -55.165 62.2003 -173.2517 179.362 -63.2726 61.2753 -32.6983 88.8185 -150.6051 73.7744 -164.7088 -44.1324 -158.86 -37.3432 83.2332 34.1741 -84.6386 155.8585 -72.154 169.0333 49.5304 161.1809 42.3682 -77.1347 -3.5627 -125.4727 114.0913 -130.6337 107.4562 -12.9798 109.857 -12.0531 -132.4891 60.529 -178.6052 -61.5506 178.8495 -60.2847 56.7699 -61.4337 59.4321 176.4868 1.1606 119.3489 -120.1215 123.3881 -118.4235 2.1061 -116.5731 1.6153 122.1449 178.2356 56.9184 -60.5397 57.1875 -64.1297 178.4121 -58.847 179.8358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:12,10,8,9,13,6,11,3,4,5,7,2,1/CRV:5.2,7.2,12.1,13.1/rA:27N1N1CCCCCCCCC2CC2HHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s5;s1s7;s10;s2s12;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.635935 0.000000 4.550603 5.595842 0.000000 3.507270 7.044772 2.273589 0.000000 3.513524 4.909683 1.563326 2.464659 0.000000 4.014785 7.056974 1.556359 1.553334 2.404611 0.000000 2.611416 6.021558 2.444873 1.568779 1.573933 2.425668 0.000000 5.449619 5.707659 1.553903 2.434556 2.553627 2.409594 2.945641 0.000000 4.898638 6.719300 2.441250 1.552946 3.005228 2.409589 2.511275 1.552733 0.000000 4.480740 3.472640 2.614580 3.654332 1.529526 3.816293 2.574612 3.047579 3.712408 0.000000 1.155473 6.846091 3.535975 2.502719 2.508758 3.146853 1.455945 4.325738 3.806149 3.527510 0.000000 5.594439 2.608985 3.198056 4.865618 2.535516 4.608376 3.941669 3.794273 4.860370 1.537158 4.757969 0.000000 6.682490 1.155502 4.505310 6.037715 3.820393 5.955869 5.039693 4.780247 5.825717 2.466531 5.869485 1.453484 0.000000 5.294757 5.497592 1.095622 3.318264 2.238231 2.259067 3.435948 2.234591 3.421245 3.035269 4.377710 3.070644 4.397542 0.000000 3.449400 8.053236 3.321418 1.096159 3.440258 2.262065 2.248309 3.424280 2.241439 4.635965 2.680987 5.904509 7.063339 4.319414 0.000000 3.234276 5.196914 2.188035 3.142812 1.115369 2.750166 2.212488 3.510754 3.979205 2.163626 2.512275 2.713718 4.077419 2.498253 3.975613 0.000000 4.964948 7.824077 2.235483 2.232031 3.419738 1.097148 3.435331 2.693566 2.690609 4.738800 4.156527 5.416818 6.739734 2.671965 2.683246 3.774592 0.000000 3.542195 7.435344 2.243165 2.236767 2.673753 1.096966 2.721991 3.423879 3.422152 4.192465 2.930067 4.881132 6.298540 2.688116 2.677726 2.567279 1.765082 0.000000 3.152288 5.784116 3.169758 2.218992 2.235326 3.373266 1.117568 3.218840 2.626860 2.590247 2.100718 4.114886 4.945137 4.174831 2.759019 3.027412 4.290265 3.811519 0.000000 5.871476 4.837847 2.217934 3.208683 2.745384 3.377641 3.293016 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2.235952 2.663942 1.104490 2.701532 3.429384 3.430828 4.198841 2.941273 4.905016 6.349534 2.681346 2.689557 2.532481 1.798550 0.000000 3.187910 5.900844 3.172837 2.214241 2.237160 3.361912 1.107731 3.254301 2.631497 2.613487 2.094033 4.149285 5.025616 4.185015 2.750993 3.016409 4.279387 3.782723 0.000000 6.001987 4.993538 2.234929 3.256142 2.793340 3.395342 3.372912 1.104001 2.245267 2.748769 4.819734 3.259833 4.100320 2.746751 4.260414 3.806021 3.766772 4.330823 3.355460 0.000000 6.456374 6.494386 2.196051 3.192840 3.524869 2.834941 3.992745 1.104624 2.225949 4.096208 5.331155 4.452398 5.517674 2.493149 4.061466 4.340074 2.666235 3.866511 4.325304 1.774823 0.000000 5.730721 7.824340 3.208851 2.199446 4.028644 2.862767 3.491257 2.225732 1.104408 4.842310 4.673003 5.819550 6.876991 4.072292 2.506985 4.916182 2.705250 3.892748 3.633038 2.975427 2.371504 0.000000 5.141301 6.657536 3.229659 2.224296 3.382139 3.385840 2.698038 2.246654 1.105153 3.765999 4.009840 4.980059 5.823257 4.239113 2.739334 4.423102 3.772919 4.314042 2.330993 2.428661 2.996683 1.779720 0.000000 4.189718 3.597569 3.584711 4.228329 2.174807 4.556225 2.839815 4.116217 4.499642 1.106455 3.396477 2.182186 2.749330 4.045139 5.068497 2.480802 5.572682 4.737480 2.679192 3.756382 5.139045 5.602710 4.351434 0.000000 5.082972 3.616205 2.949127 3.711042 2.192117 4.137540 2.832673 2.821705 3.366569 1.106214 4.010998 2.184706 2.765155 3.514953 4.671143 3.089001 4.952644 4.716914 2.489704 2.170488 3.803884 4.415133 3.126148 1.773616 0.000000 5.581295 3.202172 3.485444 5.237668 2.792623 4.762093 4.290795 4.410414 5.465379 2.194687 4.869585 1.107512 2.107393 3.175491 6.242452 2.567461 5.587834 4.805140 4.640536 4.132140 5.072234 6.440373 5.733982 2.545712 3.101843 0.000000 6.296599 3.195831 2.853541 4.849502 2.825196 4.389632 4.301781 3.251882 4.592505 2.197601 5.333183 1.106595 2.103792 2.495397 5.944076 3.180850 4.996589 4.812973 4.542635 2.776956 3.730020 5.454367 4.878344 3.101703 2.540732 1.777996 0.000000 1.1894827 0.4960446 0.3964527 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5375 LenP2D= 18836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.10D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.062543722942 -536.078132484856 -0.015588761914 -536.221487187365 -0.143354702509 -536.226390395227 -0.004903207863 -536.285299706410 -0.058909311183 -536.286018438827 -0.000718732417 -536.286032372943 -0.000013934116 -536.286039130154 -0.000006757211 -536.286042449172 -0.000003319019 -536.286058109205 -0.000015660033 -536.286058415157 -0.000000305952 -536.286058408094 0.000000007064 -536.286058432501 -0.000000024407 -536.286058433938 -0.000000001437 -536.286058434134 -0.000000000196 -536.286058434131 0.000000000003 -536.286058434135 -0.000000000004 -536.286058434 17 5.338757473535e+02 -2.760130995816e+03 9.322192551339e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.78639478e-01 -1.67859634e+00 -3.92741211e-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 7 7 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 -0.040765479 0.073803876 -0.022991780 0.074749132 0.006865094 0.041220117 -0.004209310 0.000635716 -0.001268162 -0.002295995 -0.003706005 0.000277471 0.003647929 -0.002242113 -0.003721619 0.002496190 -0.000085001 0.001596806 -0.002961745 -0.003053029 0.006040049 0.006593497 -0.003009185 -0.003084746 -0.005678013 0.000189145 0.003224897 -0.002602236 0.005180297 0.007332013 0.036864993 -0.063917623 0.023480223 -0.004109969 -0.003039366 -0.012308091 -0.061621914 -0.006638700 -0.039448396 0.002049519 -0.000989890 -0.003857026 -0.002505034 0.001367652 0.001586533 -0.000396825 -0.002821233 0.003761590 -0.001222064 -0.005250057 0.001516352 0.000393547 0.005646574 -0.002038187 -0.001919456 -0.000043401 -0.006017693 0.001829058 -0.002015905 0.000262285 -0.000117616 -0.001723631 -0.002084613 -0.001979810 -0.001270398 -0.001030249 0.000317460 0.002321012 0.003760253 0.000827423 -0.000931082 -0.002037142 0.000481907 0.002938920 -0.002494103 0.000614778 -0.002423195 0.004669457 0.001520035 0.004211526 0.003653763 0.074749132 0.018308809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.294943975794 -536.294982437668 -0.000038461874 -536.294982959903 -0.000000522235 -536.294982938808 0.000000021095 -536.294983202056 -0.000000263248 -536.294983203090 -0.000000001034 -536.294983203167 -0.000000000077 -536.294983203191 -0.000000000023 -536.294983203199 -0.000000000009 -536.294983203 9 5.333644922814e+02 -2.744810682364e+03 9.248639766438e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 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 -14.019693 -14.016688 -9.957923 -9.957128 -9.955431 -9.950260 -9.937359 -9.931420 -9.930915 -9.925747 -9.914197 -9.913010 -9.912044 -0.843528 -0.842192 -0.821004 -0.753915 -0.713331 -0.684253 -0.657695 -0.618942 -0.567622 -0.530420 -0.503417 -0.498335 -0.469818 -0.457590 -0.450798 -0.439467 -0.400744 -0.391443 -0.378983 -0.358611 -0.354520 -0.341299 -0.328999 -0.326188 -0.321424 -0.312173 -0.306087 -0.304070 -0.297756 -0.295121 -0.293992 -0.290653 -0.280976 -0.277052 -0.021703 -0.021093 -0.015795 -0.014327 0.046246 0.050497 0.073357 0.077184 0.081141 0.087345 0.096412 0.102307 0.106984 0.115731 0.128349 0.133200 0.139318 0.145162 0.152342 0.156656 0.172732 0.179744 0.186927 0.192274 0.201806 0.207665 0.208625 0.225125 0.237151 0.249312 0.250835 0.258061 0.267681 0.273843 0.286488 0.294220 0.300729 0.309447 0.332376 0.341303 0.354330 0.364683 0.377546 0.384731 0.395916 0.404720 0.406133 0.413176 0.424360 0.429588 0.440154 0.446244 0.453642 0.461923 0.472420 0.493234 0.499927 0.508152 0.517748 0.550458 0.568558 0.578063 0.619414 0.630298 0.641641 0.652464 0.671306 0.704731 0.745018 0.756107 0.795318 0.834842 0.880233 0.901669 0.915476 0.926600 0.943842 0.980531 0.999440 1.019516 1.034866 1.063154 1.075589 1.088339 1.098580 1.155731 1.175514 1.193486 1.215728 1.221685 1.243989 1.281715 1.296544 1.329942 1.347452 1.436382 1.450095 1.515250 22.401731 22.468667 22.527404 22.556031 22.606342 22.613573 22.635249 22.653840 22.655851 22.658805 22.678110 31.478364 31.484664 22.047956 22.047920 15.957206 15.957345 15.949281 15.948160 15.958369 15.958497 15.957270 15.958427 15.958016 15.957921 15.956584 2.050669 2.157846 1.494279 1.423282 1.468408 1.480206 1.392497 1.524678 1.379599 1.295304 1.328148 1.096290 1.224136 0.938688 1.194430 1.024846 1.187758 1.138898 1.095665 1.290741 1.226822 1.147994 1.276282 1.205801 1.369384 1.504113 1.792695 1.722763 1.447708 1.388995 1.423320 1.407850 1.492375 1.476825 1.782109 1.750642 1.708863 1.759309 1.237987 1.251193 1.143040 1.205543 1.110418 1.184896 1.275598 1.119957 1.158234 1.114062 1.352228 1.487556 1.261676 1.514454 1.518539 1.128209 1.276026 1.332897 1.424859 1.572342 1.351887 1.572557 1.547526 1.578640 1.441499 1.427631 1.442930 1.651152 1.646570 1.401065 1.227870 1.472534 1.265055 1.379809 1.672625 1.728817 1.485474 1.628352 1.715983 1.590096 2.356303 2.002980 2.087183 2.088973 2.285451 2.612359 2.079002 1.881901 1.439524 1.708135 1.603071 1.901536 1.737346 1.781643 2.025480 1.984667 1.682053 2.052617 1.809326 1.733912 1.883445 1.742282 1.815505 1.814800 2.109276 2.581655 3.550632 3.788698 3.093198 3.462252 3.204552 3.035275 3.097334 3.207934 3.131721 3.018465 3.116849 3.012569 2.641580 3.002989 2.728653 2.802707 2.765155 2.731432 2.810634 2.816601 2.768465 3.144487 3.795086 3.182238 3.239875 3.063536 2.984745 3.023764 57.421404 57.418337 57.417063 57.416953 57.408371 57.410850 57.390104 57.380101 57.382559 57.370061 57.387404 80.061067 80.060573 5.333644922814D+02 PT1912.800S 2018-04-21T11:29:36.000+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 N N C 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14 H 1S 2S 15 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|15 H 1S|2S|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 1.16043 0.82963 0.95206 0.75443 0.87369 0.99833 0.83868 0.21344 0.17470 0.21942 1.16044 0.82962 0.95381 0.75053 1.01055 0.82958 0.86786 0.17318 0.22200 0.21540 1.17437 0.81410 0.72330 0.59213 0.86320 0.84919 0.88849 0.09207 -0.00255 0.18384 1.17440 0.81407 0.72756 0.59990 0.90418 0.83002 0.85610 0.21825 0.03788 0.02862 1.17438 0.81404 0.72311 0.61007 0.83996 0.88397 0.87151 0.01078 0.07908 0.07339 1.17432 0.81413 0.72235 0.65664 0.85518 0.92545 0.87155 0.08755 0.31337 0.11080 1.17432 0.81402 0.72537 0.61522 0.87307 0.83949 0.92058 0.03701 0.03355 0.11016 1.17431 0.81423 0.72110 0.64282 0.88810 0.89955 0.86324 0.16741 0.18578 0.12138 1.17432 0.81421 0.72325 0.63617 0.86653 0.88489 0.89540 0.14609 0.16982 0.16044 1.17429 0.81417 0.72381 0.67104 0.84097 0.93456 0.88418 0.06006 0.24414 0.14356 1.17466 0.81364 0.78840 0.33728 0.81360 0.90775 0.78226 0.20856 0.16479 0.23362 1.17423 0.81423 0.72654 0.64595 0.83283 0.95051 0.90920 0.04700 0.19334 0.13812 1.17467 0.81375 0.78739 0.33539 0.91082 0.77881 0.80931 0.13587 0.21977 0.19527 0.51885 0.22948 0.51678 0.21903 0.51614 0.22559 0.51412 0.24993 0.51399 0.23485 0.50967 0.23971 0.51694 0.26671 0.51533 0.25002 0.51510 0.24537 0.51542 0.27091 0.51196 0.24084 0.51379 0.25540 0.50457 0.24210 0.50601 0.23269 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 N N 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 -0.014801 -0.012984 -0.178141 -0.190982 -0.080294 -0.531347 -0.142781 -0.477921 -0.471121 -0.490775 -0.224554 -0.431954 -0.161054 0.251677 0.264190 0.258272 0.235949 0.251159 0.250627 0.216349 0.234647 0.239524 0.213674 0.247200 0.230808 0.253336 0.261298 0.00000 -8.02480614e-01 -1.80999586e+00 -3.92822520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0397 -4.6006 -0.9985 5.1305 -110.0572 -87.7204 -74.6871 8.4014 -7.8582 0.4008 -19.2356 3.1012 16.1344 8.4014 -7.8582 0.4008 -141.4150 -36.1632 -0.0544 32.4454 -49.7473 -26.4942 -0.5855 4.8261 0.4008 -5.7081 -3453.7652 -1124.3069 -326.7279 -53.3411 -149.0586 93.8881 13.8405 -6.4838 -1.5097 -687.4470 -485.0216 -222.0415 -11.3032 -9.6551 -13.7146 0 -536.2949832 2.933E-9 2.344E-5 -14.3012005,2.3056489,11.9955516,6.2462316,-5.8423546,0.2979925 C01 [X(C11H14N2)] -0.8024806 -1.8099959 -0.3928225 @ -0.000055648 0.000086922 -0.000021638 0.000086853 0.000017464 0.000039625 -0.000012883 0.000013642 0.000007868 -0.000015328 0.000003923 -0.000006461 0.000032657 -0.000025982 0.000007010 -0.000004425 -0.000000438 0.000001754 0.000011371 -0.000035250 0.000009410 0.000013225 0.000034037 0.000026712 0.000003020 -0.000014647 -0.000008034 -0.000003422 -0.000006641 0.000022796 0.000034646 -0.000057865 -0.000001218 -0.000023758 -0.000003219 -0.000013924 -0.000080540 0.000000306 -0.000051500 0.000007867 -0.000000305 -0.000001782 -0.000001768 -0.000002223 0.000006330 -0.000015304 -0.000007635 -0.000009413 -0.000000894 -0.000005612 0.000016367 -0.000000138 -0.000002172 0.000009628 0.000001440 -0.000001007 -0.000019887 0.000015267 0.000001092 0.000006971 -0.000003910 0.000000560 -0.000009443 0.000004708 -0.000010822 0.000006514 0.000004741 0.000006216 -0.000007604 -0.000004811 0.000005610 -0.000019728 0.000000277 -0.000003914 0.000002922 0.000005120 0.000008765 -0.000000950 0.000001639 -0.000000802 0.000007675 160.1311 AuxInfo=1/0/N:12,10,8,9,13,6,11,3,4,5,7,2,1/CRV:5.2,7.2,12.1,13.1/rA:27N1N1CCCCCCCCC2CC2HHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s5;s1s7;s10;s2s12;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000297749 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:12,10,8,9,13,6,11,3,4,5,7,2,1/CRV:5.2,7.2,12.1,13.1/rA:27N1N1CCCCCCCCC2CC2HHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s5;s1s7;s10;s2s12;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19451.inp" -scrdir="/scratch/" chk=000297749-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 000297749 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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| 0.000342 0.000079 0.043752 0.013166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.214080e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 750.2872465720 158 368 158 47 47 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 27 27 27 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 0 160.1311 AuxInfo=1/0/N:12,10,8,9,13,6,11,3,4,5,7,2,1/CRV:5.2,7.2,12.1,13.1/rA:27N1N1CCCCCCCCC2CC2HHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s5;s1s7;s10;s2s12;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.746645 0.000000 4.623520 5.714514 0.000000 3.581582 7.170219 2.284060 0.000000 3.584358 5.005585 1.565906 2.480771 0.000000 4.084339 7.171282 1.556936 1.554269 2.409095 0.000000 2.664665 6.140748 2.459688 1.573541 1.594207 2.424403 0.000000 5.542972 5.848321 1.557705 2.456879 2.570480 2.412119 2.983593 0.000000 4.973271 6.849910 2.451744 1.558058 3.014538 2.415885 2.522795 1.574819 0.000000 4.519305 3.558616 2.659041 3.697473 1.542007 3.849924 2.606493 3.122498 3.765201 0.000000 1.194259 6.946433 3.575281 2.538226 2.547114 3.180962 1.470457 4.382495 3.840391 3.544155 0.000000 5.730598 2.666110 3.187690 4.884665 2.567320 4.618723 3.995545 3.748416 4.834541 1.555075 4.851513 0.000000 6.793568 1.193320 4.566198 6.114220 3.881009 6.019240 5.126049 4.843938 5.889853 2.519749 5.957559 1.472867 0.000000 5.359435 5.618411 1.102946 3.332709 2.241450 2.260673 3.453621 2.244007 3.443313 3.081656 4.414250 3.058718 4.457132 0.000000 3.517901 8.178267 3.338019 1.100756 3.460973 2.274044 2.248813 3.450538 2.249555 4.676598 2.710310 5.934381 7.143456 4.339154 0.000000 3.289958 5.290384 2.173973 3.138010 1.108218 2.732949 2.211238 3.510809 3.972840 2.160785 2.536408 2.798408 4.150058 2.482094 3.976788 0.000000 5.042119 7.942101 2.234319 2.227272 3.426501 1.103960 3.436280 2.675664 2.684372 4.778425 4.196398 5.411633 6.798838 2.674682 2.690795 3.765068 0.000000 3.585434 7.525252 2.240304 2.235951 2.663942 1.104490 2.701532 3.429383 3.430827 4.198840 2.941273 4.905016 6.349534 2.681347 2.689557 2.532481 1.798550 0.000000 3.187910 5.900844 3.172837 2.214240 2.237160 3.361912 1.107730 3.254301 2.631496 2.613488 2.094032 4.149285 5.025616 4.185015 2.750993 3.016408 4.279387 3.782722 0.000000 6.001986 4.993538 2.234928 3.256141 2.793340 3.395342 3.372911 1.104001 2.245266 2.748769 4.819733 3.259833 4.100321 2.746751 4.260414 3.806020 3.766772 4.330822 3.355459 0.000000 6.456374 6.494387 2.196051 3.192840 3.524869 2.834941 3.992745 1.104624 2.225949 4.096208 5.331154 4.452399 5.517674 2.493149 4.061466 4.340073 2.666235 3.866511 4.325304 1.774823 0.000000 5.730722 7.824341 3.208851 2.199447 4.028645 2.862767 3.491257 2.225732 1.104408 4.842311 4.673003 5.819551 6.876992 4.072292 2.506985 4.916182 2.705250 3.892748 3.633038 2.975427 2.371505 0.000000 5.141302 6.657537 3.229659 2.224296 3.382140 3.385840 2.698038 2.246654 1.105153 3.766000 4.009840 4.980060 5.823258 4.239114 2.739335 4.423101 3.772918 4.314041 2.330993 2.428661 2.996684 1.779719 0.000000 4.189718 3.597569 3.584712 4.228329 2.174807 4.556225 2.839816 4.116218 4.499643 1.106456 3.396477 2.182186 2.749330 4.045140 5.068497 2.480802 5.572683 4.737480 2.679193 3.756383 5.139045 5.602711 4.351435 0.000000 5.082972 3.616206 2.949128 3.711041 2.192117 4.137540 2.832673 2.821706 3.366569 1.106214 4.010997 2.184707 2.765155 3.514954 4.671143 3.089001 4.952645 4.716914 2.489704 2.170488 3.803885 4.415133 3.126149 1.773616 0.000000 5.581294 3.202172 3.485444 5.237668 2.792623 4.762092 4.290795 4.410414 5.465379 2.194686 4.869584 1.107511 2.107393 3.175490 6.242452 2.567461 5.587834 4.805140 4.640535 4.132140 5.072233 6.440373 5.733982 2.545711 3.101844 0.000000 6.296599 3.195832 2.853542 4.849502 2.825196 4.389631 4.301782 3.251881 4.592504 2.197600 5.333182 1.106596 2.103793 2.495397 5.944076 3.180849 4.996589 4.812972 4.542635 2.776956 3.730020 5.454367 4.878344 3.101704 2.540732 1.777996 0.000000 C11H14N2 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 0 160.1311 AuxInfo=1/0/N:12,10,8,9,13,6,11,3,4,5,7,2,1/CRV:5.2,7.2,12.1,13.1/rA:27N1N1CCCCCCCCC2CC2HHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s5;s1s7;s10;s2s12;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1894828 0.4960446 0.3964527 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= 5671 NPrTT= 28756 LenC2= 5375 LenP2D= 18836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.10D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.081594791279 -536.079506740196 0.002088051084 -536.210108049741 -0.130601309545 -536.237087347111 -0.026979297370 -536.293843093268 -0.056755746157 -536.294800247820 -0.000957154552 -536.294811861034 -0.000011613213 -536.294844769352 -0.000032908318 -536.294847544618 -0.000002775266 -536.294988124473 -0.000140579854 -536.294988356007 -0.000000231535 -536.294988338831 0.000000017177 -536.294988367387 -0.000000028556 -536.294988379443 -0.000000012056 -536.294988379559 -0.000000000117 -536.294988379574 -0.000000000015 -536.294988379561 0.000000000013 -536.294988380 17 5.333644230575e+02 -2.744810666938e+03 9.248640089291e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913359. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 1.41D+02 4.27D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 1.16D+02 2.88D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 5.67D-01 9.57D-02. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 4.51D-04 1.80D-03. 42 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 3.78D-08 4.14D-05. 3 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 1.86D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 8.61D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 371 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.260 5.104 118.454 6.565 1.816 95.239 214.995 15.769 204.749 25.005 7.895 169.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1281.600S 2018-04-21T11:35:10.000+02:00 -14.01969 -14.01669 -9.95792 -9.95714 -9.95543 -9.95026 -9.93736 -9.93142 -9.93092 -9.92574 -9.91419 -9.91301 -9.91204 -0.84353 -0.84219 -0.82100 -0.75392 -0.71333 -0.68425 -0.65769 -0.61894 -0.56762 -0.53042 -0.50342 -0.49834 -0.46982 -0.45759 -0.45080 -0.43947 -0.40075 -0.39144 -0.37898 -0.35861 -0.35452 -0.34130 -0.32900 -0.32619 -0.32142 -0.31217 -0.30609 -0.30407 -0.29776 -0.29512 -0.29399 -0.29065 -0.28098 -0.27705 -0.02170 -0.02109 -0.01580 -0.01433 0.04625 0.05049 0.07336 0.07719 0.08115 0.08735 0.09641 0.10231 0.10698 0.11573 0.12835 0.13319 0.13932 0.14516 0.15234 0.15666 0.17273 0.17974 0.18693 0.19227 0.20181 0.20767 0.20863 0.22513 0.23715 0.24931 0.25083 0.25806 0.26768 0.27384 0.28650 0.29422 0.30073 0.30945 0.33238 0.34130 0.35433 0.36469 0.37756 0.38472 0.39591 0.40473 0.40613 0.41317 0.42436 0.42959 0.44016 0.44624 0.45364 0.46193 0.47241 0.49323 0.49993 0.50815 0.51775 0.55045 0.56854 0.57805 0.61941 0.63030 0.64165 0.65247 0.67130 0.70473 0.74501 0.75609 0.79532 0.83484 0.88023 0.90167 0.91547 0.92660 0.94384 0.98052 0.99944 1.01951 1.03487 1.06315 1.07559 1.08834 1.09858 1.15573 1.17552 1.19349 1.21573 1.22169 1.24399 1.28172 1.29654 1.32995 1.34746 1.43638 1.45010 1.51525 22.40173 22.46867 22.52740 22.55603 22.60634 22.61357 22.63525 22.65384 22.65585 22.65881 22.67811 31.47836 31.48466 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 N N 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 -0.014829 -0.012983 -0.177869 -0.190888 -0.080634 -0.531387 -0.142838 -0.477956 -0.471133 -0.490754 -0.224520 -0.431992 -0.161048 0.251633 0.264179 0.258368 0.235951 0.251165 0.250662 0.216346 0.234644 0.239512 0.213678 0.247211 0.230820 0.253360 0.261303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.014829 -0.012983 0.073764 0.073290 0.177735 -0.044272 0.107824 -0.026966 -0.017943 -0.012723 -0.224520 0.082672 -0.161048 0.00000 9.02758279e-01 -1.76069820e+00 3.98852027e-01 1.36260429e+02 5.10393846e+00 1.18454362e+02 6.56529038e+00 1.81551877e+00 9.52387014e+01 -12.6856 -0.0005 -0.0002 0.0004 9.3122 12.5569 37.7989 76.2118 86.0029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5164 76.1996 85.9615 94.2705 134.0478 177.3040 213.2972 289.0813 322.8963 347.1683 372.2699 411.2813 442.2810 472.8108 517.3671 563.6442 617.3953 726.3130 742.4582 771.7438 803.5444 827.8234 873.7948 887.4470 900.0256 933.4785 934.9045 948.7476 969.7712 995.7454 1011.3832 1014.1291 1031.6152 1055.5613 1071.6237 1088.3033 1123.1291 1141.8258 1153.8470 1174.8647 1190.8918 1208.7180 1218.1142 1241.7604 1268.2030 1275.0087 1278.1339 1282.9880 1295.3878 1302.5281 1310.9197 1332.3404 1338.7476 1352.4747 1451.3037 1465.1727 1471.1724 1481.7788 1498.4793 2184.3728 2199.9017 2987.7908 2989.6321 2997.3351 3002.7152 3003.0774 3013.5016 3015.9639 3037.5502 3053.2625 3058.0327 3063.1503 3076.1408 3084.7149 3086.4910 6.0248 3.1979 4.9398 3.2127 5.6169 3.9628 3.7987 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