Gaussian 09 GINC-KIMIK2076 CBGUSER 000210824 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.21289999999988 0 1 AuxInfo=1/0/N:13,17,15,16,11,12,6,10,7,8,9,14,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:30SO1NN2NCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s6;s1;s2s3s8;s4s8;s7;s7;s10;s1s4s5;s11;s12;s15s16;s6;s6;s3;s11;s12;s13;s13;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18608.inp" -scrdir="/scratch/" chk=000210824.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 000210824 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 11 11 12 12 13 13 13 15 15 16 16 17 8 14 9 6 9 20 10 14 14 29 30 7 18 19 11 12 9 10 13 15 21 16 22 23 24 25 17 26 17 27 28 1.7356 1.7904 1.2259 1.4843 1.4084 1.0164 1.407 1.3406 1.3654 1.0071 1.0132 1.511 1.113 1.1209 1.4007 1.4033 1.4581 1.3859 1.4764 1.3988 1.0877 1.3961 1.0942 1.1018 1.1022 1.11 1.3978 1.0884 1.3997 1.0888 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 9 10 14 14 29 3 3 3 7 7 18 6 6 11 1 1 9 2 2 3 4 4 8 7 7 15 7 7 16 10 10 10 23 23 24 1 1 4 11 11 17 12 12 17 15 15 16 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 9 20 20 14 29 30 30 7 18 19 18 19 19 11 12 12 9 10 10 3 8 8 8 13 13 15 21 21 16 22 22 23 24 25 24 25 25 4 5 5 17 26 26 17 27 27 16 28 28 89.7235 118.9728 114.8379 120.8512 111.5093 120.432 118.9157 116.4783 111.7233 107.975 108.9181 111.732 109.8852 106.4235 120.6571 119.4306 119.9122 122.4413 110.7001 126.8243 120.2138 123.821 115.9121 115.1383 118.2872 126.5674 119.8902 120.3558 119.7537 119.9765 119.4391 120.5842 111.393 111.8055 111.4219 106.6105 107.5748 107.7888 112.8926 121.115 125.8611 120.1805 119.8283 119.9912 120.1161 119.8889 119.9949 119.9241 120.0724 120.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 9 9 9 20 20 20 6 6 20 20 14 14 10 10 29 29 30 30 3 3 18 18 19 19 6 6 12 12 6 6 11 11 1 1 10 10 1 1 9 9 4 4 4 8 8 8 7 7 21 21 7 7 22 22 11 11 26 26 12 12 27 27 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 8 8 14 14 6 6 6 6 6 6 9 9 9 9 10 10 14 14 14 14 14 14 7 7 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 10 4 5 7 18 19 7 18 19 2 8 2 8 8 13 1 5 1 4 1 4 11 12 11 12 11 12 15 21 15 21 16 22 16 22 2 3 2 3 4 13 4 13 23 24 25 23 24 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 179.5405 1.5375 -0.6806 -176.7492 -90.3098 146.4407 31.264 64.1391 -59.1105 -174.2871 -6.1379 176.4126 -159.0128 23.5376 1.6223 -179.2854 -0.3686 175.478 -19.0923 165.3776 -175.3326 9.1373 -105.5526 74.4714 15.5397 -164.4363 133.4339 -46.5421 -179.7914 0.0031 0.1845 179.9789 179.8867 -0.24 -0.0895 179.7838 -161.0858 16.2613 16.5804 -166.0726 -2.1238 178.8714 179.9816 0.9769 -73.6787 45.4918 166.1848 105.2981 -135.5313 -14.8383 -0.1533 179.8157 -179.949 0.02 -0.0373 -179.9385 -179.9091 0.1897 0.0267 179.9657 -179.9423 -0.0033 0.0689 -179.8702 179.97 0.0309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7706 LenP2D= 24780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.70D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00093 0.00159 0.00600 0.00739 0.01013 0.01485 0.01574 0.01646 0.01684 0.01722 0.01875 0.02024 0.02061 0.02093 0.02104 0.02111 0.02111 0.02115 0.02122 0.02153 0.03282 0.04937 0.05003 0.06471 0.07287 0.07686 0.10063 0.13067 0.14324 0.15406 0.15812 0.15976 0.16000 0.16000 0.16013 0.16063 0.16074 0.16156 0.16210 0.19277 0.21886 0.21984 0.22027 0.22671 0.23293 0.23699 0.24175 0.25027 0.25169 0.25329 0.26418 0.27494 0.31443 0.31601 0.31936 0.32226 0.32641 0.33359 0.33446 0.33725 0.34329 0.34360 0.34967 0.35018 0.35042 0.35182 0.35337 0.41084 0.41695 0.41801 0.44024 0.44296 0.44889 0.45448 0.45780 0.45879 0.46504 0.47466 0.49603 0.52168 0.52778 0.57701 0.87754 RFO step: Lambda=-3.76515714D-09. 1 2 3 0.00166626 0.00000106 0.00000000 0.00000059 0.00000010 0.00000010 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 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 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 3.48933 3.47759 2.41631 2.77891 2.63330 1.93112 2.65215 2.50425 2.59224 1.91882 1.92401 2.88231 2.09445 2.09163 2.67698 2.68124 2.79480 2.64420 2.84322 2.67230 2.07405 2.66780 2.07169 2.08935 2.08876 2.07539 2.67079 2.07099 2.67497 2.07112 2.07074 1.51205 2.12452 2.05678 2.10183 1.96926 2.13399 2.05635 2.09285 1.97157 1.92452 1.83779 1.91483 1.94090 1.87054 2.10162 2.10617 2.07515 2.12355 1.91690 2.24273 2.11090 2.13481 2.03747 2.02293 2.05030 2.20995 2.10648 2.08619 2.09052 2.10362 2.08179 2.09777 1.91249 1.91274 1.93354 1.86784 1.91324 1.92283 2.00362 2.10368 2.17588 2.09547 2.09251 2.09520 2.09845 2.09165 2.09308 2.08719 2.09794 2.09806 3.13485 -0.00378 0.00333 3.14026 -2.21850 1.91518 -0.09714 0.93412 -1.21538 3.05548 -0.00528 3.13456 3.12499 -0.01835 -0.00130 -3.14001 -0.00192 -3.13863 0.01020 -3.13654 -3.13326 0.00319 -2.33249 0.83339 -0.17762 2.98826 1.88864 -1.22867 -3.11180 0.02878 0.00594 -3.13667 3.11411 -0.02506 -0.00356 3.14046 3.08107 -0.05875 -0.06408 3.07929 0.00378 -3.14100 -3.13460 0.00381 -1.04888 0.99578 3.12112 2.09595 -2.14258 -0.01724 -0.00464 3.14125 3.13797 0.00067 -0.00012 -3.13798 3.13903 0.00117 0.00087 -3.13934 3.13816 -0.00205 0.00149 -3.14148 3.13934 -0.00363 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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0.00000 -0.00001 -0.00167 -0.00170 -0.00166 -0.00170 0.00011 0.00003 0.00011 0.00003 -0.00092 -0.00095 -0.00074 -0.00084 -0.00086 -0.00066 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00013 -0.00014 -0.00013 -0.00002 -0.00003 -0.00002 0.00003 0.00002 -0.00008 -0.00009 -0.00002 -0.00002 0.00000 0.00002 0.00011 0.00009 0.00003 0.00001 -0.00016 -0.00014 -0.00014 -0.00011 -0.00015 -0.00013 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00005 0.00000 -0.00002 0.00008 0.00009 0.00012 0.00013 0.00003 0.00003 0.00000 0.00000 -0.00022 -0.00022 -0.00020 -0.00022 -0.00023 -0.00020 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00003 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00014 0.00021 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00009 -0.00013 0.00010 0.00006 -0.00035 -0.00034 -0.00033 -0.00003 -0.00002 0.00000 -0.00032 -0.00030 -0.00066 -0.00063 -0.00007 0.00001 -0.00004 0.00000 0.00030 0.00026 0.00001 -0.00004 -0.00044 -0.00043 -0.00042 -0.00041 -0.00046 -0.00044 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00005 0.00000 -0.00004 -0.00158 -0.00161 -0.00154 -0.00157 0.00014 0.00006 0.00010 0.00002 -0.00114 -0.00117 -0.00094 -0.00106 -0.00109 -0.00086 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 3.48936 3.47755 2.41633 2.77889 2.63329 1.93112 2.65215 2.50426 2.59225 1.91882 1.92401 2.88231 2.09446 2.09164 2.67698 2.68124 2.79480 2.64421 2.84323 2.67230 2.07405 2.66779 2.07170 2.08936 2.08875 2.07538 2.67079 2.07099 2.67497 2.07112 2.07075 1.51206 2.12453 2.05678 2.10182 1.96926 2.13402 2.05630 2.09287 1.97157 1.92455 1.83779 1.91480 1.94092 1.87051 2.10159 2.10620 2.07514 2.12358 1.91688 2.24272 2.11089 2.13480 2.03749 2.02294 2.05028 2.20996 2.10649 2.08620 2.09050 2.10362 2.08179 2.09778 1.91247 1.91272 1.93352 1.86783 1.91311 1.92303 2.00362 2.10371 2.17584 2.09548 2.09249 2.09521 2.09845 2.09166 2.09307 2.08718 2.09796 2.09804 3.13476 -0.00391 0.00343 3.14032 -2.21886 1.91483 -0.09747 0.93410 -1.21540 3.05548 -0.00561 3.13426 3.12434 -0.01898 -0.00137 -3.14001 -0.00196 -3.13863 0.01050 -3.13628 -3.13325 0.00315 -2.33293 0.83296 -0.17804 2.98785 1.88818 -1.22911 -3.11176 0.02880 0.00596 -3.13666 3.11410 -0.02511 -0.00356 3.14042 3.07948 -0.06036 -0.06562 3.07772 0.00392 -3.14094 -3.13450 0.00383 -1.05002 0.99461 3.12018 2.09489 -2.14367 -0.01810 -0.00466 3.14124 3.13796 0.00068 -0.00014 -3.13799 3.13905 0.00119 0.00088 -3.13933 3.13816 -0.00205 0.00150 -3.14148 3.13935 -0.00362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.006669 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.471114e-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 R29 R30 R31 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 11 11 12 12 13 13 13 15 15 16 16 17 8 14 9 6 9 20 10 14 14 29 30 7 18 19 11 12 9 10 13 15 21 16 22 23 24 25 17 26 17 27 28 1.8465 1.8403 1.2787 1.4705 1.3935 1.0219 1.4035 1.3252 1.3718 1.0154 1.0181 1.5253 1.1083 1.1068 1.4166 1.4189 1.4789 1.3992 1.5046 1.4141 1.0975 1.4117 1.0963 1.1056 1.1053 1.0982 1.4133 1.0959 1.4155 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 9 10 14 14 29 3 3 3 7 7 18 6 6 11 1 1 9 2 2 3 4 4 8 7 7 15 7 7 16 10 10 10 23 23 24 1 1 4 11 11 17 12 12 17 15 15 16 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 9 20 20 14 29 30 30 7 18 19 18 19 19 11 12 12 9 10 10 3 8 8 8 13 13 15 21 21 16 22 22 23 24 25 24 25 25 4 5 5 17 26 26 17 27 27 16 28 28 86.6342 121.7261 117.8448 120.4261 112.8305 122.2687 117.82 119.9112 112.9627 110.2669 105.2975 109.7115 111.2056 107.1738 120.414 120.6744 118.8973 121.6703 109.8303 128.4991 120.9458 122.3154 116.7386 115.9056 117.4734 126.6208 120.6925 119.5297 119.7777 120.5283 119.2781 120.1935 109.5776 109.5921 110.7837 107.0193 109.6208 110.1698 114.7988 120.5319 124.6687 120.0619 119.8918 120.0459 120.2322 119.843 119.9245 119.587 120.2032 120.2097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 14 14 8 8 9 9 9 20 20 20 6 6 20 20 14 14 10 10 29 29 30 30 3 3 18 18 19 19 6 6 12 12 6 6 11 11 1 1 10 10 1 1 9 9 4 4 4 8 8 8 7 7 21 21 7 7 22 22 11 11 26 26 12 12 27 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 8 8 14 14 6 6 6 6 6 6 9 9 9 9 10 10 14 14 14 14 14 14 7 7 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 10 4 5 7 18 19 7 18 19 2 8 2 8 8 13 1 5 1 4 1 4 11 12 11 12 11 12 15 21 15 21 16 22 16 22 2 3 2 3 4 13 4 13 23 24 25 23 24 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 179.6139 -0.2166 0.1908 179.9239 -127.1109 109.7317 -5.5659 53.5213 -69.6361 175.0663 -0.3028 179.5968 179.049 -1.0514 -0.0746 -179.9094 -0.1099 -179.8304 0.5842 -179.7104 -179.5226 0.1828 -133.6418 47.7496 -10.1769 171.2145 108.2109 -70.3977 -178.2927 1.6489 0.3403 -179.718 178.4256 -1.4357 -0.2038 179.9349 176.5322 -3.3659 -3.6715 176.4304 0.2165 -179.966 -179.5992 0.2182 -60.0963 57.0541 178.8271 120.0888 -122.7608 -0.9878 -0.266 179.9801 179.7925 0.0386 -0.0071 -179.793 179.8529 0.067 0.0501 -179.871 179.8036 -0.1175 0.0852 -179.9937 179.871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.21289999999988 AuxInfo=1/0/N:13,17,15,16,11,12,6,10,7,8,9,14,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:30SO1NN2NCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s6;s1;s2s3s8;s4s8;s7;s7;s10;s1s4s5;s11;s12;s15s16;s6;s6;s3;s11;s12;s13;s13;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.929321 0.000000 3.035700 2.285675 0.000000 2.621116 4.361332 4.758979 0.000000 2.756155 6.161942 5.753056 2.409635 0.000000 4.511785 2.757605 1.484327 6.150229 7.237183 0.000000 5.322197 3.459308 2.479195 6.753498 7.934618 1.510954 0.000000 1.735619 2.370421 2.429942 2.357354 3.823366 3.801179 4.535240 0.000000 2.802435 1.225924 1.408422 3.758156 5.236556 2.492426 3.307133 1.458120 0.000000 2.575592 2.988291 3.741458 1.406991 3.589216 5.013101 5.607572 1.385919 2.543484 0.000000 6.087248 4.823183 3.455756 7.760144 8.668810 2.530440 1.400674 5.601507 4.513416 6.734334 0.000000 5.747153 3.269155 3.170912 6.646471 8.160750 2.517142 1.403311 4.629293 3.447767 5.417268 2.427248 0.000000 4.022533 2.998622 4.509295 2.475556 4.867140 5.511728 5.955424 2.557110 3.139598 1.476443 7.203817 5.446425 0.000000 1.790395 4.815520 4.582761 1.340636 1.365404 6.058793 6.747234 2.487547 3.927067 2.271593 7.592908 6.897511 3.638642 0.000000 7.103553 5.764925 4.648992 8.565579 9.537236 3.813040 2.423086 6.558567 5.542305 7.558279 1.398814 2.797557 7.904630 8.473864 0.000000 6.812284 4.546329 4.439650 7.571009 9.076097 3.802812 2.424055 5.749844 4.714918 6.412979 2.799336 1.396076 6.346136 7.855460 2.421860 0.000000 7.426530 5.653572 5.050836 8.482216 9.725938 4.310457 2.799567 6.624133 5.627416 7.419144 2.424177 2.422671 7.530420 8.594014 1.397845 1.399749 0.000000 4.884686 3.714528 2.112263 6.840177 7.639747 1.113000 2.183369 4.506622 3.333664 5.810049 2.659978 3.438468 6.447505 6.569376 4.049603 4.596110 4.840562 0.000000 5.018016 2.391948 2.130404 6.357336 7.677974 1.120940 2.166024 4.041344 2.609558 5.106548 3.332094 2.738282 5.371316 6.437405 4.502406 4.082296 4.803042 1.789067 0.000000 2.711284 3.177220 1.016383 4.765894 5.399076 2.122188 2.791940 2.640392 2.117747 3.978055 3.421723 3.606036 4.956176 4.359316 4.561430 4.698717 5.099127 2.460236 3.015927 0.000000 6.141429 5.343994 3.632715 8.103101 8.755444 2.744680 2.164479 5.917586 4.892186 7.162275 1.087734 3.415754 7.792194 7.770895 2.156395 3.887055 3.407473 2.423977 3.634584 3.456394 0.000000 5.511444 2.467103 3.119013 6.078252 7.824173 2.707999 2.162400 4.144937 2.953857 4.762680 3.415167 1.094208 4.588311 6.501179 3.891727 2.168136 3.418223 3.771211 2.590755 3.760268 4.315691 0.000000 4.582155 3.609562 5.016341 2.889766 5.239106 5.961111 6.142974 3.194672 3.739660 2.140259 7.324992 5.454121 1.101833 4.080925 7.846142 6.138635 7.321915 6.960815 5.904361 5.368330 8.010102 4.642072 0.000000 4.640556 3.816425 5.419443 2.705660 5.035996 6.428379 6.975222 3.356281 4.031616 2.145638 8.249313 6.475807 1.102220 3.965630 8.982568 7.388977 8.602292 7.320416 6.194654 5.888157 8.809118 5.567747 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1.777518 0.000000 4.517919 2.220860 4.182435 3.409063 5.726676 5.004554 6.169807 2.730703 2.801189 2.154654 7.479234 6.220724 1.098248 4.427740 8.615361 7.544840 8.647793 5.576549 4.500691 4.854881 7.739432 5.401914 1.801130 1.806935 0.000000 8.144957 7.426806 5.788521 10.389970 10.847408 4.730772 3.449910 8.135175 7.048507 9.484524 2.178410 3.920092 10.207504 9.940851 1.095918 3.439674 2.179346 4.720104 5.320028 5.752943 2.505367 5.016379 10.764959 11.020918 9.605721 0.000000 6.584388 6.155952 5.051972 8.342615 8.874877 4.733145 3.448481 6.500346 5.775663 7.579325 3.916609 2.175796 8.257776 8.011136 3.438568 1.095988 2.180088 5.590743 5.042474 5.087702 5.014145 2.508480 8.401581 9.298175 7.844970 4.346647 0.000000 8.121679 7.671210 6.206027 10.233706 10.610849 5.465919 3.940979 8.179986 7.272445 9.428143 3.443499 3.444523 10.163732 9.779208 2.180928 2.182988 1.095791 5.932981 5.941581 6.145813 4.348092 4.351380 10.482748 11.126848 9.656028 2.513300 2.513644 0.000000 2.939960 6.808103 6.029335 3.303491 1.015396 7.469151 8.014770 4.391879 5.736187 4.369149 9.031199 7.840300 5.737906 2.097622 9.801888 8.711642 9.658628 7.872790 8.009760 5.416804 9.384508 7.234718 5.996989 5.979310 6.523715 10.665268 8.829151 10.430301 0.000000 3.730465 6.867533 6.682386 2.607619 1.018143 8.152319 8.872417 4.553412 6.026656 3.975550 10.026307 8.662735 5.041444 2.054734 10.887970 9.641733 10.715554 8.613366 8.485159 6.300393 10.381838 7.902829 5.127369 5.101295 6.011637 11.818179 9.709490 11.534252 1.760309 0.000000 0.8848304 0.1846309 0.1663196 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7569 LenP2D= 24177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.74D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1101.25437667983 -1100.65703593654 0.597340743293 -1101.30841932503 -0.651383388486 -1101.48920886053 -0.180789535504 -1101.59685584211 -0.107646981578 -1101.62195919108 -0.025103348971 -1101.62405307954 -0.002093888458 -1101.62463809029 -0.000585010754 -1101.62473444236 -0.000096352073 -1101.62473950821 -0.000005065850 -1101.62472914813 0.000010360084 -1101.62472922192 -0.000000073790 -1101.62472936022 -0.000000138301 -1101.62472954251 -0.000000182293 -1101.62472957843 -0.000000035916 -1101.62472957963 -0.000000001201 -1101.62472957982 -0.000000000186 -1101.62472957982 -0.000000000004 -1101.62472957982 0.000000000001 -1101.62472958 19 1.097925161863e+03 -5.066111387659e+03 1.626357322287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.18332991e-01 1.95161537e+00 -1.47860654e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002099167 0.044864353 0.025938981 -0.013768239 -0.067363629 -0.005975016 -0.005162200 -0.009685142 0.000865024 0.003714366 0.005217880 0.002303428 0.003402744 0.004142602 -0.005370449 0.003747887 -0.005836903 0.013612975 0.004627170 -0.001319162 0.010870236 -0.005447844 -0.022219638 -0.009524667 0.001160924 0.059227977 0.014203239 0.013735250 0.005319272 -0.004420755 -0.001375597 0.003249968 0.002704455 0.006500037 -0.008910729 -0.003177134 -0.008361457 -0.022651267 -0.003444394 0.001332007 -0.020339503 -0.010314356 -0.007237972 0.008411892 0.000262999 0.000523419 -0.005735615 -0.007868933 -0.007207248 0.001272766 -0.007547369 0.000226542 -0.000276255 -0.004758368 0.004438301 0.010520158 -0.004492356 0.004799568 0.005830013 -0.000798630 0.000296814 0.003237372 0.005626919 0.000344180 -0.000568818 0.000922251 0.000333391 0.001703081 -0.003497357 0.002952897 0.002441911 0.000510972 0.004098978 0.005294272 -0.002183571 -0.003848013 0.003738689 -0.000002887 -0.000093780 -0.003086237 -0.003777622 -0.003844664 0.000650536 -0.003857689 -0.001553100 0.008196474 0.005903254 0.003764807 -0.005326320 -0.002713180 0.067363629 0.012824907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1101.64025351512 -1101.64030947018 -0.000055955059 -1101.64030951919 -0.000000049011 -1101.64030968198 -0.000000162786 -1101.64030986489 -0.000000182917 -1101.64030987890 -0.000000014009 -1101.64030987926 -0.000000000360 -1101.64030987946 -0.000000000194 -1101.64030987946 -0.000000000001 -1101.64030987947 -0.000000000014 -1101.64030988 10 1.097139874336e+03 -5.004756089263e+03 1.596112071163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 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 -88.124022 -18.726790 -14.045967 -14.024167 -14.001412 -10.014666 -10.005981 -9.953780 -9.938086 -9.934066 -9.916699 -9.907795 -9.907010 -9.906673 -9.906551 -9.903990 -9.879112 -7.725623 -5.747764 -5.743690 -5.736158 -0.940042 -0.912022 -0.846964 -0.841435 -0.776363 -0.737275 -0.700455 -0.695312 -0.674439 -0.638952 -0.611095 -0.578794 -0.547400 -0.539350 -0.532915 -0.527829 -0.495580 -0.475109 -0.458125 -0.423406 -0.417311 -0.411507 -0.397601 -0.395457 -0.385793 -0.378679 -0.372324 -0.359023 -0.353527 -0.348276 -0.342186 -0.335561 -0.318839 -0.313489 -0.304108 -0.298921 -0.277197 -0.247527 -0.234047 -0.228723 -0.226935 -0.210477 -0.199560 -0.191556 -0.070550 -0.041140 -0.039481 -0.037057 -0.006504 0.013439 0.054867 0.059128 0.084243 0.093626 0.096942 0.107219 0.116906 0.126341 0.130677 0.134581 0.146235 0.151423 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0.72481 0.72319 0.95979 0.85697 0.92967 0.23027 0.14861 0.20855 1.17452 0.81417 0.77852 0.41073 0.83243 0.88072 0.81088 0.17904 0.05993 0.21630 1.17442 0.81416 0.75583 0.52055 0.90512 0.78004 0.91745 0.14133 0.22825 -0.01820 1.17442 0.81414 0.75594 0.52152 0.88788 0.77516 0.93955 -0.00245 0.20294 0.15575 1.17442 0.81418 0.75562 0.52991 0.90226 0.78175 0.91766 0.11796 0.22269 0.02639 0.51379 0.26003 0.50094 0.22983 0.49525 0.19887 0.51608 0.25244 0.51432 0.23556 0.50555 0.25941 0.50588 0.26061 0.50094 0.20266 0.51617 0.25792 0.51603 0.25762 0.51588 0.25537 0.48984 0.17714 0.48480 0.17379 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 S O N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.155654 -0.292848 -0.404701 -0.044169 -0.564555 -0.503447 0.481118 -0.428712 0.275459 0.352822 -0.442305 -0.373388 -0.770320 -0.157249 -0.218945 -0.224850 -0.242836 0.226176 0.269231 0.305873 0.231481 0.250123 0.235033 0.233512 0.296404 0.225912 0.226354 0.228749 0.333019 0.341403 0.00000 3.90646662e-01 2.05028372e+00 -3.10577616e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9929 5.2113 -0.7894 5.3635 -87.4102 -103.9287 -102.4839 11.4751 -6.2495 -0.9305 10.5308 -5.9877 -4.5430 11.4751 -6.2495 -0.9305 -11.8118 16.2102 -12.8430 43.5169 86.9589 -30.3847 -40.8867 -5.2331 -20.4193 -17.9260 -6191.7683 -1055.7119 -560.5162 304.7507 -79.3766 233.3519 103.0155 82.9251 126.1174 -1101.9308 -1171.8963 -290.8593 -80.5166 -44.4971 16.8976 0 -1101.6403099 3.626E-9 4.278E-6 7.8293591,-4.451733,-3.3776262,8.5314203,-4.6463856,-0.6918134 C01 [X(C12H13N3O1S1)] 0.3906467 2.0502837 -0.3105776 @ 0.000015488 0.000002660 -0.000006656 -0.000006444 -0.000008829 0.000004507 -0.000003978 -0.000007028 -0.000000551 0.000004775 0.000002348 0.000003669 -0.000000086 0.000007134 -0.000004105 0.000001082 0.000002866 0.000002326 0.000006879 -0.000003292 -0.000005512 -0.000008547 -0.000000654 0.000002118 0.000003508 0.000014543 0.000000761 0.000000061 0.000002245 0.000000094 -0.000003546 0.000000633 0.000000414 -0.000002104 -0.000003145 0.000002251 0.000004475 -0.000008089 0.000004842 -0.000012262 0.000003347 -0.000002598 0.000000382 -0.000003552 0.000001369 -0.000001775 -0.000002143 -0.000000339 0.000000506 -0.000004519 -0.000002770 -0.000001812 0.000000929 -0.000000022 0.000001562 -0.000000175 0.000000757 -0.000005562 -0.000000611 0.000000527 -0.000000387 -0.000001243 0.000000173 0.000001293 -0.000000690 0.000000098 0.000001120 0.000003012 0.000000632 0.000006479 0.000006591 -0.000001417 0.000002143 0.000006990 0.000002773 -0.000000917 -0.000002879 -0.000001142 0.000000014 -0.000004063 -0.000001133 -0.000000787 -0.000004734 -0.000002094 -0.000000973 0.000003118 0.000000509 -0.000000587 -0.000000773 0.000000517 234.21289999999988 AuxInfo=1/0/N:13,17,15,16,11,12,6,10,7,8,9,14,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:30SO1NN2NCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s6;s1;s2s3s8;s4s8;s7;s7;s10;s1s4s5;s11;s12;s15s16;s6;s6;s3;s11;s12;s13;s13;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000210824 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.21289999999988 0 1 AuxInfo=1/0/N:13,17,15,16,11,12,6,10,7,8,9,14,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:30SO1NN2NCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s6;s1;s2s3s8;s4s8;s7;s7;s10;s1s4s5;s11;s12;s15s16;s6;s6;s3;s11;s12;s13;s13;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25494.inp" -scrdir="/scratch/" chk=000210824-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 000210824 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000090 0.000026 0.095379 0.031343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.247356e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.8638382935 204 472 204 65 65 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 30 30 30 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 0 234.21289999999988 AuxInfo=1/0/N:13,17,15,16,11,12,6,10,7,8,9,14,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:30SO1NN2NCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s6;s1;s2s3s8;s4s8;s7;s7;s10;s1s4s5;s11;s12;s15s16;s6;s6;s3;s11;s12;s13;s13;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.103239 0.000000 3.093786 2.325776 0.000000 2.681131 4.413376 4.798259 0.000000 2.798775 6.272214 5.833491 2.388709 0.000000 4.545312 2.828506 1.470537 6.200106 7.301859 0.000000 5.205375 4.024567 2.497791 7.124162 7.971960 1.525253 0.000000 1.846473 2.417453 2.446125 2.375608 3.879226 3.825478 4.806891 0.000000 2.909343 1.278655 1.393482 3.802438 5.315463 2.501882 3.635468 1.478943 0.000000 2.668390 3.034357 3.785545 1.403459 3.589902 5.080730 6.107100 1.399248 2.592603 0.000000 6.308667 5.291841 3.679593 8.398368 9.086976 2.553584 1.416595 6.081437 4.920373 7.416622 0.000000 5.186687 4.280621 3.011435 7.000418 7.793300 2.558829 1.418851 4.853808 3.880275 6.063120 2.441812 0.000000 4.149105 3.029000 4.592529 2.486309 4.867149 5.640523 6.760649 2.594853 3.217785 1.504566 8.093092 6.730002 0.000000 1.840263 4.905441 4.639865 1.325195 1.371753 6.107547 6.880689 2.529235 3.988565 2.273568 8.064623 6.752351 3.654550 0.000000 7.228456 6.464262 4.858278 9.402754 9.934488 3.857185 2.459982 7.155329 6.077057 8.486483 1.414122 2.824185 9.201151 8.993355 0.000000 6.267944 5.662664 4.369720 8.173329 8.761505 3.857570 2.457861 6.141240 5.266064 7.328442 2.820626 1.411736 8.024193 7.832929 2.444747 0.000000 7.213872 6.623669 5.140396 9.306333 9.789887 4.370158 2.845188 7.184501 6.224304 8.451663 2.449401 2.451345 9.174632 8.893395 1.413323 1.415531 0.000000 5.015368 3.476808 2.126037 6.733679 7.750343 1.108338 2.166833 4.409741 3.164132 5.652120 2.629924 3.460380 6.213414 6.597787 4.040937 4.622376 4.857926 0.000000 5.074153 2.288618 2.060689 6.298233 7.714675 1.106844 2.184677 3.969771 2.500490 5.036107 3.213933 2.954436 5.299874 6.432847 4.444320 4.257862 4.867886 1.782685 0.000000 2.579647 3.241726 1.021905 4.768468 5.375398 2.147223 2.783201 2.613723 2.104374 4.010969 3.796593 3.221328 5.076089 4.330051 4.865680 4.426755 5.128903 2.584721 2.982538 0.000000 6.656290 5.545753 3.961264 8.735494 9.441505 2.753572 2.178060 6.404748 5.211801 7.735720 1.097539 3.437139 8.382810 8.413430 2.178519 3.918159 3.442103 2.367753 3.408413 4.087051 0.000000 4.621387 3.673295 2.777246 6.164257 7.092309 2.756289 2.176329 4.137276 3.293699 5.230568 3.433898 1.096294 5.855623 6.015941 3.920476 2.179813 3.445482 3.816102 2.954406 3.083136 4.340862 0.000000 4.700496 3.728957 5.321047 2.775856 5.083571 6.353724 7.329149 3.295757 3.962626 2.144989 8.709597 7.101389 1.105638 3.996621 9.721836 8.307483 9.547639 7.040571 5.970128 5.787607 9.102983 6.131692 0.000000 4.706120 3.789561 5.321031 2.754699 5.063611 6.362196 7.593662 3.309787 3.987128 2.144938 8.873388 7.687252 1.105324 3.982412 10.048265 9.013913 10.114458 6.794076 6.030088 5.765087 9.061119 6.863784 1.777518 0.000000 4.517918 2.220860 4.182435 3.409063 5.726676 5.004554 6.169807 2.730704 2.801188 2.154654 7.479234 6.220724 1.098247 4.427740 8.615362 7.544841 8.647793 5.576549 4.500692 4.854881 7.739433 5.401914 1.801130 1.806935 0.000000 8.144957 7.426807 5.788522 10.389971 10.847408 4.730773 3.449910 8.135175 7.048508 9.484525 2.178410 3.920092 10.207505 9.940851 1.095918 3.439674 2.179346 4.720105 5.320028 5.752943 2.505368 5.016380 10.764960 11.020918 9.605721 0.000000 6.584388 6.155952 5.051972 8.342616 8.874878 4.733145 3.448481 6.500346 5.775664 7.579326 3.916609 2.175796 8.257776 8.011136 3.438569 1.095989 2.180088 5.590743 5.042474 5.087703 5.014145 2.508481 8.401581 9.298176 7.844971 4.346647 0.000000 8.121679 7.671210 6.206027 10.233706 10.610848 5.465919 3.940979 8.179986 7.272445 9.428143 3.443498 3.444523 10.163732 9.779208 2.180928 2.182988 1.095791 5.932981 5.941580 6.145812 4.348092 4.351380 10.482748 11.126848 9.656028 2.513300 2.513644 0.000000 2.939960 6.808102 6.029335 3.303491 1.015396 7.469150 8.014769 4.391878 5.736187 4.369148 9.031199 7.840299 5.737906 2.097622 9.801888 8.711641 9.658628 7.872790 8.009759 5.416803 9.384508 7.234718 5.996989 5.979309 6.523714 10.665268 8.829151 10.430300 0.000000 3.730465 6.867533 6.682386 2.607619 1.018142 8.152319 8.872417 4.553412 6.026656 3.975550 10.026307 8.662735 5.041444 2.054734 10.887970 9.641733 10.715554 8.613366 8.485159 6.300393 10.381838 7.902829 5.127369 5.101295 6.011637 11.818179 9.709490 11.534251 1.760308 0.000000 C12H13N3OS 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 0 234.21289999999988 AuxInfo=1/0/N:13,17,15,16,11,12,6,10,7,8,9,14,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:30SO1NN2NCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s6;s1;s2s3s8;s4s8;s7;s7;s10;s1s4s5;s11;s12;s15s16;s6;s6;s3;s11;s12;s13;s13;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8848304 0.1846309 0.1663196 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= 8778 NPrTT= 44351 LenC2= 7569 LenP2D= 24177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.74D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1101.27315572538 -1100.49633772406 0.776818001326 -1101.17168409432 -0.675346370264 -1101.37200652702 -0.200322432699 -1101.60311874232 -0.231112215295 -1101.63030931997 -0.027190577652 -1101.63849575401 -0.008186434037 -1101.63997301159 -0.001477257584 -1101.64024174564 -0.000268734054 -1101.64027432896 -0.000032583312 -1101.64027640955 -0.000002080598 -1101.64031989387 -0.000043484312 -1101.64031993111 -0.000000037242 -1101.64031998080 -0.000000049693 -1101.64032015049 -0.000000169689 -1101.64032018076 -0.000000030265 -1101.64032018192 -0.000000001161 -1101.64032018192 -0.000000000002 -1101.64032018196 -0.000000000040 -1101.64032018 19 1.097139717429e+03 -5.004755676022e+03 1.596111800117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940993. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.72D-15 1.08D-09 XBig12= 5.50D+02 1.62D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.72D-15 1.08D-09 XBig12= 2.17D+02 4.07D+00. 90 vectors produced by pass 2 Test12= 9.72D-15 1.08D-09 XBig12= 7.02D-01 9.73D-02. 90 vectors produced by pass 3 Test12= 9.72D-15 1.08D-09 XBig12= 6.52D-04 2.98D-03. 73 vectors produced by pass 4 Test12= 9.72D-15 1.08D-09 XBig12= 1.54D-07 3.59D-05. 12 vectors produced by pass 5 Test12= 9.72D-15 1.08D-09 XBig12= 1.17D-11 2.73D-07. 3 vectors produced by pass 6 Test12= 9.72D-15 1.08D-09 XBig12= 1.37D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.635 4.659 158.555 20.024 -0.890 121.360 444.419 16.226 330.427 62.927 7.403 236.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1659.400S 2017-11-20T15:50:28.000+01:00 -88.12403 -18.72679 -14.04597 -14.02418 -14.00142 -10.01468 -10.00598 -9.95378 -9.93808 -9.93407 -9.91670 -9.90780 -9.90701 -9.90668 -9.90655 -9.90399 -9.87911 -7.72563 -5.74777 -5.74370 -5.73616 -0.94004 -0.91202 -0.84696 -0.84144 -0.77637 -0.73728 -0.70046 -0.69531 -0.67444 -0.63895 -0.61110 -0.57879 -0.54740 -0.53935 -0.53292 -0.52783 -0.49558 -0.47511 -0.45813 -0.42341 -0.41731 -0.41151 -0.39761 -0.39546 -0.38580 -0.37868 -0.37232 -0.35902 -0.35353 -0.34828 -0.34219 -0.33556 -0.31884 -0.31349 -0.30411 -0.29892 -0.27720 -0.24753 -0.23405 -0.22872 -0.22693 -0.21048 -0.19956 -0.19156 -0.07055 -0.04114 -0.03948 -0.03706 -0.00651 0.01344 0.05486 0.05913 0.08424 0.09362 0.09694 0.10722 0.11691 0.12634 0.13068 0.13458 0.14624 0.15141 0.15676 0.15852 0.16441 0.17661 0.18664 0.19367 0.19508 0.21467 0.22527 0.22810 0.24240 0.24912 0.25658 0.26358 0.27037 0.27598 0.28096 0.28897 0.29329 0.30379 0.31163 0.31883 0.32520 0.33239 0.34230 0.34593 0.35328 0.35923 0.36398 0.37035 0.37912 0.38606 0.39902 0.40220 0.40677 0.41310 0.41802 0.42542 0.43223 0.44062 0.44970 0.45705 0.46381 0.47076 0.48138 0.49378 0.49836 0.51313 0.52032 0.52559 0.53773 0.56073 0.56610 0.57989 0.60474 0.61879 0.62469 0.63671 0.65178 0.66097 0.66565 0.69093 0.70833 0.74396 0.75435 0.77262 0.79645 0.80872 0.82878 0.84823 0.87197 0.88288 0.89793 0.90692 0.91030 0.93097 0.93228 0.95203 0.98753 1.01272 1.03454 1.05327 1.05859 1.08034 1.09076 1.11143 1.12019 1.12225 1.14358 1.17794 1.24629 1.27290 1.28085 1.29061 1.33136 1.33707 1.44416 1.47022 1.48049 1.70439 5.08536 5.12313 5.23142 7.46237 22.30208 22.35209 22.42346 22.52958 22.55543 22.57406 22.61746 22.64403 22.65813 22.68304 22.72114 22.77534 31.43325 31.49315 31.53325 41.56742 191.72698 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 S O N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.155713 -0.292797 -0.404658 -0.044056 -0.564572 -0.503383 0.481069 -0.428485 0.275296 0.352626 -0.442204 -0.373391 -0.770312 -0.157411 -0.219019 -0.224812 -0.242825 0.226153 0.269224 0.305864 0.231445 0.250123 0.235037 0.233516 0.296406 0.225937 0.226341 0.228747 0.333022 0.341407 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 S O N N N C C C C C C C C C C C C 0.155713 -0.292797 -0.098794 -0.044056 0.109857 -0.008006 0.481069 -0.428485 0.275296 0.352626 -0.210760 -0.123268 -0.005354 -0.157411 0.006917 0.001530 -0.014077 0.00000 3.66814842e-01 -2.02539090e+00 -4.64795697e-01 2.50634557e+02 4.65902803e+00 1.58555147e+02 2.00240665e+01 -8.90347180e-01 1.21360470e+02 -3.7802 -0.0009 -0.0005 0.0014 3.0103 5.2751 12.3728 27.3449 32.9834 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0204 27.2360 32.9315 43.8318 93.9372 102.4345 127.8649 177.5006 198.2231 219.7928 238.4009 295.6699 306.3533 309.7771 337.3434 363.3651 394.4116 404.0906 442.8759 450.3159 490.1329 531.5794 537.8292 575.7726 581.0812 596.0753 610.5385 618.0496 626.1464 705.4766 720.9050 745.3889 763.2074 819.9327 855.9353 910.2273 916.2641 954.0881 978.7460 990.0637 991.9081 996.6383 1026.2184 1034.4094 1047.8375 1084.0952 1089.0204 1135.3755 1172.0350 1186.6349 1214.0426 1227.3685 1252.0041 1277.9862 1316.7252 1321.7573 1353.3583 1386.9844 1389.8148 1439.7556 1442.3786 1472.8655 1479.0256 1484.5391 1488.2901 1538.0703 1554.9460 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