Gaussian 09 GINC-KIMIK2065 CBGUSER 000192810 EM64L-G09RevD.01 18-Oct-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 252.18669999999986 0 1 AuxInfo=1/0/N:9,10,20,18,19,16,17,14,11,6,15,8,12,7,13,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:36O1NNN2N2CC3C3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2s4;s7;s6;s6;s3s8;s4s5;s1s5s8;s12;s14;s15;s15;s16;s17;s18s19;s6;s3;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6336.inp" -scrdir="/scratch/" chk=000192810.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 000192810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 13 3 6 7 11 22 7 12 12 13 9 10 21 8 11 13 23 24 25 26 27 28 29 14 15 30 31 16 17 18 32 19 33 20 34 20 35 36 1.2076 1.4407 1.5149 1.4369 1.4088 1.0228 1.3237 1.4318 1.3191 1.4342 1.5265 1.5265 1.1236 1.4696 1.3704 1.4808 1.0954 1.1046 1.0969 1.0961 1.0966 1.102 1.0858 1.5072 1.5074 1.1132 1.1165 1.4039 1.4016 1.3959 1.093 1.3985 1.088 1.3997 1.0889 1.3977 1.0883 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 6 2 2 11 7 12 2 2 2 9 9 10 2 2 4 7 7 11 6 6 6 23 23 24 6 6 6 26 26 27 3 3 8 4 4 5 1 1 5 12 12 12 15 15 30 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 7 11 22 22 12 13 9 10 21 10 21 21 4 8 8 11 13 13 23 24 25 24 25 25 26 27 28 27 28 28 8 29 29 5 14 14 5 8 8 15 30 31 30 31 31 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 114.5551 105.3292 121.5492 108.7848 113.5448 121.5739 114.102 122.5785 106.737 111.9698 106.4722 112.3233 109.5461 109.5851 127.8586 106.8996 125.1564 108.1106 118.0385 133.8457 110.9279 111.7764 112.1619 107.1924 108.1368 106.3839 112.3318 111.1939 111.765 107.5387 107.2077 106.4979 108.9404 121.5144 129.4324 126.1518 114.0027 119.845 122.013 124.018 113.9673 110.6562 109.8196 109.5387 111.2198 109.6111 105.8769 119.777 120.2937 119.9264 119.9082 119.6886 120.4003 119.8482 120.2102 119.9409 120.2048 119.7906 120.0047 120.244 119.7656 119.9904 119.8662 120.0192 120.1146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 7 7 3 3 3 7 7 7 3 3 6 6 2 2 22 22 12 12 7 7 13 13 12 12 2 2 2 10 10 10 21 21 21 2 2 2 9 9 9 21 21 21 2 2 4 4 7 7 13 13 7 7 11 11 4 4 4 5 5 5 12 12 30 30 31 31 14 14 17 17 14 14 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 6 6 6 6 6 6 7 7 7 7 11 11 11 11 7 7 12 12 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 22 11 22 9 10 21 9 10 21 4 8 4 8 8 29 8 29 2 8 5 14 4 14 1 8 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 13 11 13 3 29 3 29 1 5 1 5 15 30 31 15 30 31 16 17 16 17 16 17 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 -150.5337 70.7466 -14.3372 -153.0569 -157.5669 79.1341 -40.6153 74.0012 -49.2978 -169.0472 -171.9203 11.3337 -39.5485 143.7055 11.9187 -171.6004 146.6911 -36.828 -175.5604 0.6307 0.0129 -179.7399 -0.6361 179.1035 -179.9033 0.5653 175.487 -64.9388 54.4478 -61.434 58.1402 177.5267 60.5917 -179.8341 -60.4476 -56.6927 -177.2697 63.8634 -176.7808 62.6422 -56.2247 61.2157 -59.3613 -178.2282 -4.506 176.2046 178.6361 -0.6532 -4.4959 179.3888 174.6343 -1.481 -179.4966 0.0241 1.44 -179.0393 92.3254 -30.8388 -146.7174 -87.4444 149.3914 33.5128 68.0604 -112.5599 -169.59 9.7898 -52.8538 126.5259 178.9429 -1.6718 -0.4391 178.9461 -178.8484 1.4659 0.5305 -179.1553 0.0436 -179.9854 -179.3372 0.6337 -0.2275 179.793 179.4591 -0.5205 0.2599 -179.8077 -179.711 0.2214 -0.1677 179.8999 179.8118 -0.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10402 LenP2D= 33519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.85D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00130 0.00406 0.00415 0.00434 0.00655 0.00989 0.01218 0.01500 0.01574 0.01810 0.02046 0.02063 0.02083 0.02092 0.02102 0.02105 0.02106 0.02114 0.02118 0.02123 0.03066 0.03430 0.03975 0.04476 0.04647 0.05128 0.05598 0.05619 0.05784 0.05904 0.06027 0.06140 0.06630 0.09848 0.13129 0.15595 0.15887 0.15956 0.15997 0.16000 0.16000 0.16000 0.16001 0.16013 0.16024 0.16062 0.16109 0.16245 0.17509 0.17728 0.20454 0.21954 0.22001 0.22577 0.23554 0.24079 0.24653 0.24772 0.24801 0.25030 0.25157 0.25384 0.27968 0.29138 0.29835 0.30444 0.31320 0.31718 0.31824 0.32052 0.32285 0.33189 0.33283 0.33489 0.33989 0.34073 0.34132 0.34214 0.34461 0.34595 0.34960 0.35035 0.35064 0.35210 0.35520 0.35637 0.37664 0.39262 0.39790 0.41643 0.41684 0.43091 0.43911 0.45337 0.45875 0.45905 0.49417 0.50806 0.56828 0.60721 0.84741 RFO step: Lambda=-1.98295960D-08. 1 2 0.00115577 0.00000062 0.00000037 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 D91 D92 2.39935 2.65280 2.81795 2.63163 2.60180 1.92388 2.54672 2.64995 2.55002 2.68495 2.91858 2.92088 2.09697 2.73129 2.63954 2.79713 2.08655 2.08336 2.08617 2.08673 2.08666 2.08428 2.05481 2.87401 2.89357 2.08448 2.08568 2.68274 2.67737 2.66861 2.07200 2.67356 2.07290 2.67512 2.07155 2.67131 2.07193 2.07142 2.14215 1.86910 2.26151 1.92182 2.09125 2.26518 1.94982 2.11249 1.91379 1.92008 1.84692 1.96524 1.90524 1.90876 2.20124 1.87847 2.20344 1.87037 2.06905 2.34365 1.91083 1.91429 1.94355 1.90126 1.89525 1.89809 1.94537 1.91344 1.91728 1.89304 1.89708 1.89682 1.88444 2.12377 2.27497 2.24263 2.00095 2.03926 2.15016 2.14418 1.98885 1.94744 1.89826 1.87531 1.91859 1.91705 1.90628 2.09641 2.11131 2.07547 2.10246 2.07467 2.10602 2.10626 2.08387 2.09306 2.09994 2.08950 2.09375 2.09601 2.09210 2.09508 2.08622 2.09869 2.09828 -3.03358 0.20439 -0.03313 -3.07834 -2.22441 1.88833 -0.17172 1.09252 -1.07792 -3.13797 -3.10613 0.02775 -0.11866 3.01522 0.02495 -3.11474 3.05768 -0.08201 3.13298 0.00051 0.01065 -3.10159 -0.01513 3.09657 -3.13350 0.00723 3.13161 -1.06630 1.03558 -1.00765 1.07762 -3.10368 1.11570 -3.08221 -0.98033 -1.01800 -3.11416 1.08578 3.12479 1.02863 -1.05462 1.00344 -1.09272 3.10721 -0.01313 -3.14024 3.12074 -0.00637 -0.00711 3.13236 3.11671 -0.02700 -3.14018 0.00228 0.02075 -3.11998 1.55422 -0.56512 -2.62661 -1.56162 2.60221 0.54072 1.11507 -2.02726 -3.06060 0.08025 -0.96263 2.17822 3.13456 -0.01593 -0.00631 3.12639 -3.13385 0.00483 0.00701 -3.13750 0.00162 -3.13814 -3.13092 0.01251 -0.00301 3.13574 3.14151 -0.00293 0.00247 -3.13756 -3.14096 0.00219 -0.00178 3.13825 -3.14052 -0.00049 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 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0.00006 0.00008 0.00009 -0.00004 -0.00001 -0.00017 -0.00014 -0.00009 -0.00011 -0.00012 -0.00015 0.00007 0.00007 0.00011 0.00010 0.00043 0.00044 0.00042 0.00040 0.00041 0.00039 -0.00058 -0.00058 -0.00059 -0.00058 -0.00061 -0.00060 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00010 0.00003 0.00001 0.00005 -0.00003 0.00001 0.00006 0.00003 -0.00004 0.00012 0.00004 0.00010 0.00000 -0.00006 0.00006 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00006 -0.00007 0.00003 -0.00008 -0.00008 -0.00005 0.00003 0.00004 0.00004 0.00001 -0.00002 -0.00005 -0.00003 -0.00009 0.00005 0.00004 -0.00002 0.00003 -0.00001 -0.00010 -0.00003 -0.00007 0.00013 0.00002 0.00006 -0.00006 -0.00002 -0.00004 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-0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 2.39925 2.65283 2.81796 2.63168 2.60177 1.92388 2.54678 2.64998 2.54998 2.68507 2.91862 2.92097 2.09697 2.73123 2.63960 2.79713 2.08656 2.08333 2.08616 2.08674 2.08666 2.08426 2.05481 2.87405 2.89356 2.08447 2.08569 2.68277 2.67737 2.66860 2.07200 2.67356 2.07291 2.67513 2.07156 2.67131 2.07193 2.07142 2.14207 1.86904 2.26144 1.92185 2.09117 2.26510 1.94978 2.11252 1.91383 1.92012 1.84693 1.96522 1.90520 1.90873 2.20115 1.87852 2.20348 1.87034 2.06908 2.34364 1.91073 1.91426 1.94347 1.90138 1.89527 1.89816 1.94531 1.91342 1.91723 1.89303 1.89717 1.89686 1.88444 2.12371 2.27504 2.24264 2.00096 2.03925 2.15013 2.14427 1.98879 1.94763 1.89821 1.87526 1.91854 1.91696 1.90635 2.09644 2.11129 2.07545 2.10246 2.07463 2.10606 2.10628 2.08386 2.09305 2.09994 2.08949 2.09375 2.09600 2.09209 2.09509 2.08621 2.09870 2.09828 -3.03247 0.20677 -0.03346 -3.07740 -2.22622 1.88649 -0.17356 1.09250 -1.07797 -3.13802 -3.10572 0.02801 -0.11983 3.01390 0.02522 -3.11450 3.05652 -0.08320 3.13305 0.00075 0.01058 -3.10172 -0.01523 3.09653 -3.13352 0.00733 3.13130 -1.06654 1.03535 -1.00789 1.07745 -3.10384 1.11538 -3.08246 -0.98057 -1.01805 -3.11415 1.08577 3.12467 1.02857 -1.05469 1.00341 -1.09269 3.10723 -0.01323 -3.14032 3.12048 -0.00661 -0.00721 3.13229 3.11660 -0.02709 -3.14001 0.00233 0.02094 -3.11992 1.55498 -0.56438 -2.62589 -1.56092 2.60290 0.54139 1.11400 -2.02845 -3.06166 0.07907 -0.96370 2.17703 3.13443 -0.01600 -0.00632 3.12644 -3.13371 0.00497 0.00703 -3.13748 0.00161 -3.13814 -3.13098 0.01246 -0.00303 3.13574 3.14150 -0.00291 0.00248 -3.13756 -3.14096 0.00218 -0.00178 3.13826 -3.14055 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.004725 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.989939e-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 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 13 3 6 7 11 22 7 12 12 13 9 10 21 8 11 13 23 24 25 26 27 28 29 14 15 30 31 16 17 18 32 19 33 20 34 20 35 36 1.2697 1.4038 1.4912 1.3926 1.3768 1.0181 1.3477 1.4023 1.3494 1.4208 1.5444 1.5457 1.1097 1.4453 1.3968 1.4802 1.1042 1.1025 1.104 1.1043 1.1042 1.103 1.0874 1.5209 1.5312 1.1031 1.1037 1.4196 1.4168 1.4122 1.0965 1.4148 1.0969 1.4156 1.0962 1.4136 1.0964 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 6 2 2 11 7 12 2 2 2 9 9 10 2 2 4 7 7 11 6 6 6 23 23 24 6 6 6 26 26 27 3 3 8 4 4 5 1 1 5 12 12 12 15 15 30 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 7 11 22 22 12 13 9 10 21 10 21 21 4 8 8 11 13 13 23 24 25 24 25 25 26 27 28 27 28 28 8 29 29 5 14 14 5 8 8 15 30 31 30 31 31 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 122.7363 107.0918 129.575 110.1123 119.8198 129.7854 111.7167 121.0368 109.6521 110.0123 105.8205 112.5999 109.1625 109.3638 126.1219 107.6286 126.2479 107.1641 118.5479 134.281 109.4826 109.6807 111.3571 108.9341 108.5896 108.7528 111.4614 109.6322 109.8519 108.4632 108.6944 108.6796 107.9703 121.6831 130.3464 128.4932 114.6462 116.841 123.1948 122.8523 113.9528 111.5803 108.7626 107.4472 109.9273 109.8391 109.222 120.1152 120.969 118.9158 120.4619 118.8698 120.6663 120.6798 119.3967 119.9233 120.3175 119.7195 119.963 120.0923 119.8684 120.0391 119.5314 120.2458 120.2227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 3 3 3 7 7 7 3 3 6 6 2 2 22 22 12 12 7 7 13 13 12 12 2 2 2 10 10 10 21 21 21 2 2 2 9 9 9 21 21 21 2 2 4 4 7 7 13 13 7 7 11 11 4 4 4 5 5 5 12 12 30 30 31 31 14 14 17 17 14 14 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 6 6 6 6 6 6 7 7 7 7 11 11 11 11 7 7 12 12 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 22 11 22 9 10 21 9 10 21 4 8 4 8 8 29 8 29 2 8 5 14 4 14 1 8 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 13 11 13 3 29 3 29 1 5 1 5 15 30 31 15 30 31 16 17 16 17 16 17 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 -173.8113 11.7107 -1.8979 -176.376 -127.4496 108.1934 -9.8388 62.5965 -61.7605 -179.7927 -177.9681 1.59 -6.7987 172.7594 1.4295 -178.4616 175.1924 -4.6987 179.5068 0.029 0.6103 -177.708 -0.8668 177.4202 -179.5362 0.4141 179.4283 -61.0945 59.3343 -57.734 61.7432 -177.828 63.925 -176.5978 -56.169 -58.3269 -178.4281 62.2104 179.0374 58.9362 -60.4253 57.4928 -62.6083 178.0301 -0.7523 -179.9224 178.8051 -0.365 -0.4071 179.4712 178.5745 -1.5472 -179.9189 0.1306 1.1888 -178.7617 89.0504 -32.3792 -150.4938 -89.4745 149.0959 30.9812 63.8891 -116.1534 -175.3594 4.5981 -55.1545 124.803 179.5971 -0.9127 -0.3613 179.129 -179.5565 0.2767 0.4015 -179.7653 0.0927 -179.8022 -179.3883 0.7167 -0.1725 179.6645 179.9951 -0.1679 0.1413 -179.7691 -179.964 0.1256 -0.1018 179.8086 -179.9385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18669999999986 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6.790609 2.481541 3.642810 3.296516 5.616680 1.544446 3.198107 4.478280 0.000000 6.659808 2.488028 3.506994 3.389430 5.584306 1.545661 3.199838 4.383814 2.570826 0.000000 3.144930 2.279363 1.376815 3.592835 3.804804 3.697462 2.287259 1.396786 4.654981 4.502522 0.000000 3.581651 3.621600 4.471575 1.402291 1.349414 4.514869 2.276217 2.724593 4.646694 4.683552 4.084399 0.000000 1.269682 3.678462 3.709974 2.957268 1.420813 5.076814 2.514891 1.480175 5.635280 5.542275 2.651203 2.411778 0.000000 4.813773 4.895475 5.898718 2.461333 2.446877 5.508507 3.655682 4.244801 5.387998 5.454227 5.599286 1.520861 3.780178 0.000000 5.473047 5.555806 6.549804 3.273277 3.271039 6.043433 4.404068 4.985894 6.142215 5.594165 6.283663 2.524021 4.520874 1.531211 0.000000 5.163702 6.150728 6.922757 4.083132 3.346217 6.826529 4.946634 5.180335 7.165863 6.323930 6.445231 3.136175 4.464197 2.557605 1.419646 0.000000 6.764614 6.053417 7.191974 3.921851 4.562737 6.208410 5.121246 5.959159 6.212626 5.508521 7.160281 3.597344 5.735832 2.566047 1.416803 2.442910 0.000000 6.251601 7.104182 7.853045 5.215340 4.660501 7.655412 6.022788 6.274147 8.104071 6.908541 7.435058 4.447237 5.637786 3.859115 2.458114 1.412168 2.820729 0.000000 7.630849 7.023179 8.094441 5.093536 5.601939 7.112449 6.170361 6.934531 7.277492 6.173290 8.066031 4.787311 6.693412 3.868369 2.460586 2.825249 1.414788 2.444362 0.000000 7.412766 7.503919 8.400467 5.649081 5.646664 7.790358 6.569712 7.076654 8.159755 6.845402 8.193745 5.137070 6.656004 4.377646 2.846471 2.452841 2.450589 1.415615 1.413594 0.000000 6.726288 2.087405 2.562609 4.172059 6.177716 1.109669 3.430947 4.326502 2.177567 2.181242 3.906947 5.511582 5.753792 6.583042 7.116932 7.835282 7.285674 8.629072 8.135883 8.772733 0.000000 5.315384 2.104402 1.018071 4.466635 5.604159 2.750085 3.205952 3.239870 3.881991 3.772091 2.173941 5.460630 4.688529 6.859829 7.490160 7.883336 8.049856 8.762419 8.915461 9.249642 2.334887 0.000000 7.865212 3.436217 4.535615 4.219469 6.621932 2.177611 4.226059 5.533312 1.104157 2.795953 5.650707 5.571767 6.697534 6.152716 6.784978 7.871998 6.643661 8.708741 7.618893 8.601198 2.531319 4.620608 0.000000 6.479678 2.735590 4.063972 2.613007 4.985067 2.178902 2.948249 4.326928 1.102467 2.830189 4.830124 3.878304 5.259473 4.423521 5.223352 6.342201 5.282878 7.322990 6.430166 7.367505 3.089807 4.531485 1.795710 0.000000 6.785635 2.747550 3.640799 3.760289 5.825406 2.201334 3.481333 4.553993 1.103952 3.532628 4.602636 5.002364 5.717377 5.839724 6.790185 7.792948 7.006002 8.837670 8.154975 9.005788 2.509033 3.791864 1.793052 1.793512 0.000000 6.543481 2.749328 3.400210 3.881954 5.752709 2.203949 3.469022 4.379183 3.533737 1.104252 4.325741 5.041826 5.542346 5.925015 5.908916 6.411590 5.900585 6.873287 6.401598 6.873546 2.523305 3.598031 3.808212 3.841995 4.381656 0.000000 7.755073 3.442157 4.423094 4.303534 6.602614 2.180645 4.232851 5.459289 2.808083 1.104212 5.523255 5.613522 6.623682 6.225101 6.307005 7.125166 6.006152 7.618945 6.586411 7.377468 2.528856 4.521064 2.579824 3.180244 3.811828 1.791917 0.000000 6.358833 2.755276 3.955443 2.743586 4.963631 2.182530 2.966461 4.245610 2.822763 1.102953 4.698506 3.935972 5.176054 4.512922 4.553663 5.354682 4.408381 5.941730 5.108002 5.837684 3.094938 4.448786 3.149502 2.634662 3.841760 1.793496 1.793297 0.000000 3.207700 3.307626 2.156518 4.633599 4.474248 4.656675 3.357049 2.258302 5.643061 5.458821 1.087357 4.977449 3.142775 6.496177 7.159238 7.175778 8.105799 8.128596 8.963451 8.977877 4.701345 2.604259 6.615854 5.881145 5.499548 5.163478 6.454918 5.719452 0.000000 5.634553 4.929453 6.089781 2.553547 3.297496 5.293887 3.867509 4.728638 4.893725 5.283177 6.002971 2.146845 4.519606 1.103057 2.170868 3.461730 2.643739 4.627422 4.055360 4.869148 6.387595 6.984599 5.550759 3.839356 5.354593 5.935674 5.913507 4.338822 6.973848 0.000000 4.779953 5.684805 6.568823 3.317490 2.537986 6.425794 4.373582 4.705964 6.245600 6.493224 6.095266 2.130190 3.943567 1.103692 2.170216 2.825474 3.306916 4.167476 4.511177 4.859309 7.473351 7.554280 7.054326 5.280536 6.566331 6.944775 7.288434 5.586513 6.895456 1.799028 0.000000 4.315036 6.122043 6.722253 4.153088 2.754535 7.010125 4.830916 4.769101 7.403014 6.695888 6.044346 2.995093 3.804315 2.741682 2.172718 1.096454 3.432166 2.185381 3.921623 3.449960 7.973983 7.712405 8.219158 6.625629 7.908923 6.728602 7.598064 5.815313 6.664011 3.805173 2.728907 0.000000 7.256230 5.963071 7.221248 3.883246 4.976481 5.918829 5.158807 6.189225 5.688357 5.279410 7.348555 3.818249 6.134260 2.766326 2.176303 3.436734 1.096930 3.917659 2.180184 3.443571 7.003897 8.026797 6.008283 4.711785 6.487709 5.854265 5.640576 4.189585 8.357676 2.383099 3.568632 4.336131 0.000000 6.381327 7.752326 8.353630 6.004577 5.130344 8.406394 6.665850 6.716232 8.970100 7.665857 7.815341 5.166590 5.966036 4.731608 3.448350 2.175042 3.916938 1.096218 3.438867 2.180767 9.329140 9.256461 9.614224 8.239276 9.676488 7.506943 8.418836 6.764313 8.393535 5.593474 4.911947 2.514897 5.013867 0.000000 8.646949 7.619805 8.753858 5.815090 6.595098 7.510389 6.901421 7.785742 7.605459 6.454750 8.858549 5.680724 7.664138 4.743902 3.450810 3.921654 2.179168 3.439889 1.096416 2.179930 8.504631 9.512917 7.796067 6.785094 8.543468 6.725151 6.693006 5.419841 9.789280 4.737047 5.423825 5.018013 2.508007 4.347725 0.000000 8.301349 8.394677 9.251673 6.664707 6.661310 8.623602 7.527632 8.008902 9.058538 7.564673 9.063641 6.199251 7.604722 5.473774 3.942612 3.446314 3.445064 2.183746 2.181677 1.096148 9.564139 10.063697 9.439823 8.308454 9.947131 7.507981 8.027688 6.601368 9.811738 5.945248 5.933387 4.357335 4.350357 2.515255 2.514211 0.000000 0.4890761 0.2290265 0.1789186 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10352 LenP2D= 33304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.03D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -873.810865805017 -872.713164163675 1.097701641342 -873.821374253074 -1.108210089399 -874.214960078936 -0.393585825862 -874.221056074183 -0.006095995248 -874.232890067804 -0.011833993620 -874.233291917263 -0.000401849460 -874.233550427637 -0.000258510373 -874.233615412159 -0.000064984522 -874.233630507602 -0.000015095443 -874.233634674683 -0.000004167081 -874.233678150441 -0.000043475757 -874.233677960512 0.000000189929 -874.233678443667 -0.000000483155 -874.233678541282 -0.000000097616 -874.233678581206 -0.000000039924 -874.233678584398 -0.000000003191 -874.233678584605 -0.000000000207 -874.233678584601 0.000000000004 -874.233678584630 -0.000000000029 -874.233678585 20 8.705523911756e+02 -5.004124382252e+03 1.775112109639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52267211e+00 -2.46515749e+00 -4.76976906e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009700387 0.078284174 -0.030831880 0.016015262 0.000146918 -0.016679623 0.001503923 0.017456312 0.009922435 0.010595373 -0.006570572 0.005422717 0.004842789 0.013960536 -0.001800589 -0.008449851 -0.001031861 0.007964179 -0.018850645 0.014287963 -0.002805607 0.014594978 -0.010860000 0.012621408 0.006451196 -0.004391532 0.009728971 0.008258640 0.001653830 -0.006517515 -0.010810075 -0.015270749 -0.008979497 -0.019574337 -0.014933999 0.001843768 0.010445184 -0.071042367 0.027689248 0.000346105 0.005716492 0.020279083 -0.002835932 0.000007170 0.006889780 -0.002320006 0.009006261 -0.000920713 -0.001336132 -0.003660510 0.001657698 0.004057238 0.006199441 -0.006953231 0.002924965 -0.010433579 -0.000270819 0.007062493 -0.003062048 -0.006745209 0.007701587 0.004720711 0.003077419 -0.003029392 -0.001355017 -0.003322763 -0.001699094 -0.006153753 -0.002508280 -0.000690917 0.002203398 -0.003630826 -0.005229553 0.001186899 0.001896401 -0.003604056 0.003162400 -0.004513621 -0.002702161 -0.005580830 0.000483346 0.000421355 0.001372071 0.003344961 -0.002954992 0.000763661 -0.000415364 -0.001024409 0.001921949 -0.007446170 -0.004711186 -0.002531090 -0.006520954 -0.001298805 0.001618438 0.000853238 -0.002546015 -0.002582380 0.004233327 0.002181841 0.003045673 -0.003187803 0.001869423 -0.005276796 -0.000152503 0.004095592 -0.001977214 -0.003705014 0.078284174 0.013069893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.249844895877 -874.249881430258 -0.000036534381 -874.249916878559 -0.000035448300 -874.249913495280 0.000003383279 -874.249917992379 -0.000004497100 -874.249917949936 0.000000042444 -874.249918079165 -0.000000129229 -874.249918095555 -0.000000016390 -874.249918096018 -0.000000000463 -874.249918096116 -0.000000000098 -874.249918096100 0.000000000016 -874.249918096 11 8.700471523330e+02 -4.980937077532e+03 1.763827592794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.713787 -14.129954 -14.116398 -13.990440 -13.969322 -9.995217 -9.993521 -9.990487 -9.982528 -9.965704 -9.931682 -9.911893 -9.910902 -9.903168 -9.893745 -9.892378 -9.891372 -9.891305 -9.888484 -9.884709 -1.026506 -0.919933 -0.884409 -0.840300 -0.792399 -0.763682 -0.759587 -0.732708 -0.695498 -0.658443 -0.648199 -0.642246 -0.619170 -0.606262 -0.587146 -0.539710 -0.529339 -0.524984 -0.507847 -0.486933 -0.468442 -0.458541 -0.450319 -0.443481 -0.435295 -0.421245 -0.397135 -0.392979 -0.390096 -0.374436 -0.367739 -0.364756 -0.361054 -0.357292 -0.346199 -0.339378 -0.335917 -0.333254 -0.321745 -0.316499 -0.301682 -0.291992 -0.282125 -0.258805 -0.254764 -0.240138 -0.211341 -0.204152 -0.192721 -0.190458 -0.174747 -0.094780 -0.033188 -0.024410 -0.020560 -0.012451 -0.003929 0.020475 0.059321 0.081979 0.084396 0.098191 0.101493 0.102187 0.108035 0.115682 0.122159 0.125905 0.132765 0.141693 0.147914 0.150164 0.158236 0.162260 0.164215 0.166952 0.169926 0.175672 0.179104 0.185427 0.192896 0.198311 0.203082 0.217601 0.224739 0.226737 0.233862 0.241650 0.249965 0.256830 0.263374 0.271470 0.277488 0.282396 0.289238 0.291569 0.295071 0.296522 0.303108 0.311887 0.317369 0.325211 0.333400 0.339997 0.347060 0.357575 0.359097 0.367544 0.371943 0.374952 0.379311 0.384706 0.388721 0.390600 0.398622 0.410612 0.413727 0.415398 0.424477 0.427871 0.438893 0.449174 0.450941 0.460755 0.470322 0.497359 0.500590 0.503969 0.519174 0.526802 0.531596 0.548872 0.558028 0.571235 0.572120 0.579618 0.609421 0.631825 0.639150 0.650640 0.656395 0.661058 0.677899 0.697925 0.703549 0.727852 0.732940 0.748661 0.759838 0.770450 0.787059 0.797033 0.811853 0.827018 0.856829 0.880093 0.912557 0.918213 0.924523 0.935497 0.940670 0.944717 0.964740 0.979785 1.003827 1.010638 1.020613 1.034814 1.045957 1.077468 1.092372 1.094157 1.096010 1.123070 1.141833 1.143335 1.169414 1.175281 1.185994 1.191598 1.210181 1.212116 1.257674 1.287521 1.328918 1.347029 1.395295 1.444071 1.487307 1.535253 1.556165 1.730768 22.300826 22.359974 22.473197 22.508218 22.555992 22.566227 22.570411 22.575210 22.597745 22.605013 22.657460 22.688809 22.694941 22.705007 22.793405 31.355879 31.489278 31.558939 31.580669 41.589670 29.117557 22.046229 22.045069 22.045403 22.045118 15.952707 15.960705 15.954775 15.956707 15.956830 15.951086 15.956256 15.956237 15.956042 15.956101 15.956303 15.954922 15.956279 15.954750 15.954608 1.920613 2.407895 2.016702 1.918889 1.929548 1.659031 1.740405 1.641526 1.522059 1.604797 1.357039 1.678909 1.645413 1.582351 1.658100 1.732300 1.495614 1.459057 1.553834 1.650707 1.407652 1.298269 1.543833 1.080467 1.324537 1.276762 1.252345 1.323626 1.200173 1.269066 1.235239 1.059246 1.362021 1.196111 1.304328 1.205145 1.769630 1.219956 1.715461 1.489131 1.025464 1.429176 1.363359 1.624089 1.581956 1.957286 1.133531 1.243343 2.155154 2.009685 2.159063 1.913450 1.689525 1.472470 1.738490 1.793517 1.439703 2.317544 1.520276 1.190388 1.316365 1.339985 1.517489 1.572333 1.451975 1.507242 1.348439 1.661264 1.057033 1.107595 1.262451 1.216311 1.009045 1.254458 1.315123 1.197646 1.277678 1.485178 1.400034 1.599246 1.344797 1.515963 1.684072 1.778338 1.399403 1.421539 1.214121 1.701280 1.219316 1.749222 1.511639 2.068947 1.276117 1.207070 1.509985 1.489273 1.390358 1.800594 1.319189 1.205250 1.392599 2.395573 1.440927 1.555357 1.703746 1.631949 2.097147 2.471920 2.273138 1.696676 1.804764 2.132420 1.776403 2.767874 2.379140 1.770332 1.923571 1.810985 1.799325 1.714390 1.980118 2.220741 1.833055 2.305828 2.241055 1.825365 2.388810 1.839419 2.192973 2.452971 2.119760 2.139972 2.207817 2.402081 2.967473 2.158744 2.099725 2.544520 2.772898 2.487597 2.423415 2.265706 2.009202 2.289031 2.152278 2.749512 2.512100 2.383704 2.669775 2.371673 2.352153 2.432634 2.597555 2.587504 2.705384 2.745578 2.810294 2.810006 2.947891 3.049356 2.793798 2.947965 2.785325 2.952141 2.725145 2.966496 2.900142 2.658973 2.870307 2.757926 2.760444 2.686810 2.805480 2.665622 2.790947 2.742356 2.740786 2.748482 2.860717 2.542182 2.780488 2.693735 2.947948 2.856768 2.830031 3.028999 3.105339 3.995011 3.329018 3.731250 4.100513 5.192001 57.409911 57.410257 57.414594 57.406692 57.403205 57.402487 57.405613 57.403163 57.397697 57.374303 57.400214 57.385120 57.395624 57.393394 57.382387 80.081587 80.063414 80.072187 80.068512 105.843263 8.700471523330D+02 PT5814.600S 2017-10-18T16:17:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.178286 -0.161562 -0.277216 -0.078109 -0.018994 -0.066747 0.194286 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13253 0.85917 0.97484 0.86062 1.25783 1.05201 1.05768 0.43645 0.23750 0.37776 1.15924 0.83088 0.82816 0.75521 0.97248 0.96376 1.10851 0.10871 0.08955 0.31809 1.15918 0.83118 0.84046 0.68238 1.00226 0.96661 1.11871 0.18084 0.11240 0.36470 1.15970 0.83031 0.87696 0.76300 0.90810 1.09440 0.94285 -0.01291 0.28002 0.25320 1.15977 0.83029 0.88524 0.74615 1.02523 1.00022 0.90234 0.21971 0.02201 0.24644 1.17443 0.81415 0.74089 0.55430 0.93303 0.71397 0.92146 0.12366 0.06446 0.06840 1.17432 0.81393 0.77445 0.23760 0.85690 0.89093 0.83649 -0.04214 0.08050 0.14902 1.17425 0.81393 0.75028 0.45875 0.89078 0.90933 0.84779 0.00717 -0.02674 0.17184 1.17422 0.81434 0.72505 0.69968 0.95158 0.91893 0.84764 0.23711 0.18915 0.10918 1.17423 0.81433 0.72544 0.69593 0.90490 0.91120 0.90033 0.17000 0.18359 0.17863 1.17437 0.81408 0.76156 0.54637 0.91444 0.83919 0.83600 0.13087 0.07197 0.18536 1.17455 0.81400 0.78460 0.36453 0.87562 0.85722 0.76633 0.00010 0.15378 0.16905 1.17450 0.81399 0.78708 0.25675 0.85068 0.87250 0.77890 0.22691 0.07345 0.17711 1.17421 0.81410 0.72259 0.73537 0.86289 0.95273 0.88703 0.09885 0.22029 0.16085 1.17444 0.81398 0.75929 0.38978 0.81900 0.90903 0.83839 0.06019 -0.20977 -0.02362 1.17439 0.81403 0.75280 0.56424 0.83452 0.93644 0.84103 0.13486 0.21814 0.10804 1.17441 0.81406 0.75276 0.54600 0.84042 0.91067 0.85747 0.17562 0.14816 0.20795 1.17442 0.81415 0.75551 0.52096 0.83467 0.91357 0.85419 0.13099 0.05410 0.17198 1.17442 0.81416 0.75525 0.51585 0.83560 0.92280 0.84452 0.14007 0.13576 0.08779 1.17442 0.81418 0.75453 0.53126 0.84497 0.90253 0.85521 0.20120 -0.00215 0.17233 0.51740 0.28937 0.48623 0.17422 0.50877 0.27102 0.50330 0.21756 0.50996 0.27060 0.50985 0.27108 0.50867 0.26986 0.50392 0.21951 0.50491 0.19571 0.51134 0.27901 0.50715 0.25362 0.51121 0.21255 0.51691 0.25539 0.51630 0.26017 0.51680 0.26382 0.51646 0.26026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.246386 -0.134592 -0.258728 -0.095616 -0.037392 -0.108744 0.227994 0.002627 -0.666881 -0.658587 -0.274205 0.040206 -0.011869 -0.628898 0.469287 -0.378504 -0.427521 -0.224548 -0.226227 -0.248499 0.193224 0.339555 0.220207 0.279145 0.219439 0.219075 0.221467 0.276566 0.299380 0.209655 0.239230 0.276246 0.227695 0.223533 0.219379 0.223286 0.00000 -3.13118157e+00 -3.15049444e+00 -9.74790969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9587 -8.0078 -2.4777 11.5587 -81.8898 -132.5436 -113.5136 8.0189 6.2363 -1.8453 27.4259 -23.2279 -4.1980 8.0189 6.2363 -1.8453 -172.7358 -101.9932 -7.2057 4.8056 -12.2992 -72.1488 -5.3111 10.5078 -6.7990 -1.3553 -4795.2844 -2571.6354 -700.9837 -12.1664 52.6479 102.0168 -5.3484 23.2283 -3.9612 -1155.7458 -930.9171 -490.4359 -14.4117 7.6023 2.4891 0 -874.2499181 7.821E-9 1.811E-5 20.3904897,-17.2694122,-3.1210775,5.9618531,4.6365721,-1.3719106 C01 [X(C15H16N4O1)] -3.1311816 -3.1504944 -0.974791 @ 0.000006817 -0.000023768 0.000016929 -0.000012038 -0.000022626 0.000017462 0.000009941 0.000027320 0.000001346 0.000020183 -0.000043105 0.000018868 0.000032236 -0.000030397 0.000030189 -0.000007730 0.000020488 -0.000003101 -0.000037695 0.000057922 -0.000015127 0.000055136 -0.000018572 0.000021124 0.000021008 -0.000012965 0.000040844 0.000037279 -0.000015588 -0.000015725 -0.000033124 -0.000018285 -0.000014149 -0.000013699 0.000044235 -0.000015581 -0.000057399 0.000031861 -0.000055152 0.000018981 -0.000004284 0.000011308 -0.000006874 -0.000002215 0.000013009 0.000006512 0.000001762 -0.000019303 0.000008339 0.000007854 -0.000007173 -0.000005876 0.000003629 0.000000751 0.000000443 0.000002089 -0.000000625 0.000000076 0.000000915 -0.000003420 -0.000001087 -0.000006654 0.000005990 0.000003315 -0.000004950 0.000004311 -0.000006142 -0.000000375 -0.000005857 -0.000004681 0.000003629 -0.000007526 0.000001234 0.000000232 -0.000003940 -0.000009634 -0.000002572 0.000003376 -0.000002644 -0.000000951 0.000002860 -0.000008536 0.000000905 0.000006581 -0.000006688 -0.000004573 0.000003002 -0.000003386 -0.000004464 -0.000011370 0.000001918 0.000005222 -0.000008770 -0.000002984 0.000002161 -0.000000676 0.000000410 0.000000409 0.000000727 -0.000002570 0.000002007 -0.000004796 0.000000154 0.000002238 -0.000002265 -0.000001195 0.000001468 -0.000004121 252.18669999999986 AuxInfo=1/0/N:9,10,20,18,19,16,17,14,11,6,15,8,12,7,13,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:36O1NNN2N2CC3C3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2s4;s7;s6;s6;s3s8;s4s5;s1s5s8;s12;s14;s15;s15;s16;s17;s18s19;s6;s3;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000192810 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18669999999986 0 1 AuxInfo=1/0/N:9,10,20,18,19,16,17,14,11,6,15,8,12,7,13,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:36O1NNN2N2CC3C3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2s4;s7;s6;s6;s3s8;s4s5;s1s5s8;s12;s14;s15;s15;s16;s17;s18s19;s6;s3;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29619.inp" -scrdir="/scratch/" chk=000192810-Freq.chk nprocshared=4 mem=3GB #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 000192810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000018 0.016374 0.006386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048381e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.8124161198 232 544 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18669999999986 AuxInfo=1/0/N:9,10,20,18,19,16,17,14,11,6,15,8,12,7,13,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:36O1NNN2N2CC3C3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2s4;s7;s6;s6;s3s8;s4s5;s1s5s8;s12;s14;s15;s15;s16;s17;s18s19;s6;s3;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707755 0.000000 4.430321 1.403802 0.000000 4.226945 2.443003 3.558531 0.000000 2.367723 4.125498 4.587978 2.478491 0.000000 6.163872 1.491193 2.541331 3.140471 5.305337 0.000000 3.692649 1.392601 2.249251 1.347667 2.747872 2.609405 0.000000 2.417026 2.290732 2.243499 2.491713 2.432538 3.753671 1.445337 0.000000 6.790609 2.481542 3.642810 3.296516 5.616680 1.544446 3.198107 4.478281 0.000000 6.659808 2.488028 3.506994 3.389430 5.584306 1.545662 3.199837 4.383813 2.570827 0.000000 3.144931 2.279363 1.376815 3.592834 3.804804 3.697462 2.287260 1.396786 4.654981 4.502522 0.000000 3.581650 3.621600 4.471575 1.402292 1.349414 4.514870 2.276217 2.724593 4.646695 4.683552 4.084400 0.000000 1.269682 3.678461 3.709974 2.957267 1.420813 5.076814 2.514891 1.480175 5.635280 5.542275 2.651203 2.411777 0.000000 4.813772 4.895475 5.898719 2.461333 2.446877 5.508508 3.655682 4.244801 5.387999 5.454227 5.599286 1.520861 3.780178 0.000000 5.473046 5.555806 6.549804 3.273277 3.271040 6.043434 4.404068 4.985893 6.142215 5.594165 6.283664 2.524021 4.520874 1.531211 0.000000 5.163702 6.150728 6.922757 4.083131 3.346217 6.826530 4.946633 5.180334 7.165863 6.323930 6.445230 3.136174 4.464197 2.557605 1.419646 0.000000 6.764615 6.053417 7.191974 3.921851 4.562738 6.208411 5.121245 5.959159 6.212627 5.508521 7.160281 3.597344 5.735832 2.566048 1.416804 2.442911 0.000000 6.251601 7.104181 7.853045 5.215340 4.660502 7.655413 6.022788 6.274146 8.104072 6.908540 7.435058 4.447236 5.637786 3.859114 2.458113 1.412168 2.820729 0.000000 7.630849 7.023179 8.094441 5.093536 5.601940 7.112450 6.170361 6.934530 7.277493 6.173290 8.066031 4.787310 6.693412 3.868369 2.460586 2.825249 1.414787 2.444361 0.000000 7.412766 7.503919 8.400467 5.649081 5.646664 7.790358 6.569711 7.076653 8.159755 6.845401 8.193744 5.137069 6.656004 4.377646 2.846471 2.452841 2.450589 1.415615 1.413594 0.000000 6.726288 2.087406 2.562609 4.172059 6.177716 1.109669 3.430947 4.326503 2.177567 2.181243 3.906946 5.511583 5.753791 6.583042 7.116932 7.835282 7.285674 8.629072 8.135883 8.772733 0.000000 5.315383 2.104401 1.018070 4.466634 5.604158 2.750085 3.205952 3.239869 3.881990 3.772091 2.173940 5.460630 4.688529 6.859829 7.490160 7.883335 8.049855 8.762419 8.915461 9.249641 2.334887 0.000000 7.865212 3.436218 4.535615 4.219470 6.621932 2.177611 4.226060 5.533312 1.104157 2.795954 5.650708 5.571768 6.697534 6.152717 6.784979 7.871999 6.643661 8.708741 7.618894 8.601198 2.531319 4.620608 0.000000 6.479678 2.735591 4.063971 2.613007 4.985067 2.178902 2.948249 4.326929 1.102467 2.830189 4.830125 3.878305 5.259473 4.423522 5.223352 6.342201 5.282879 7.322990 6.430166 7.367506 3.089808 4.531485 1.795710 0.000000 6.785634 2.747550 3.640798 3.760289 5.825406 2.201333 3.481332 4.553993 1.103951 3.532628 4.602636 5.002364 5.717376 5.839724 6.790185 7.792947 7.006001 8.837670 8.154975 9.005787 2.509033 3.791863 1.793052 1.793512 0.000000 6.543481 2.749328 3.400210 3.881954 5.752708 2.203949 3.469022 4.379182 3.533738 1.104252 4.325741 5.041826 5.542346 5.925016 5.908916 6.411589 5.900585 6.873286 6.401598 6.873545 2.523305 3.598031 3.808213 3.841996 4.381656 0.000000 7.755073 3.442157 4.423094 4.303535 6.602614 2.180645 4.232851 5.459289 2.808084 1.104212 5.523255 5.613523 6.623682 6.225102 6.307005 7.125166 6.006152 7.618945 6.586412 7.377468 2.528856 4.521063 2.579824 3.180244 3.811828 1.791917 0.000000 6.358833 2.755277 3.955444 2.743587 4.963631 2.182530 2.966461 4.245610 2.822764 1.102953 4.698506 3.935972 5.176054 4.512923 4.553663 5.354682 4.408380 5.941730 5.108003 5.837684 3.094938 4.448786 3.149502 2.634662 3.841760 1.793497 1.793298 0.000000 3.207700 3.307626 2.156518 4.633598 4.474247 4.656675 3.357049 2.258302 5.643061 5.458821 1.087356 4.977448 3.142775 6.496177 7.159238 7.175777 8.105798 8.128595 8.963451 8.977876 4.701345 2.604259 6.615854 5.881145 5.499547 5.163477 6.454918 5.719452 0.000000 5.634552 4.929453 6.089781 2.553547 3.297496 5.293888 3.867508 4.728638 4.893725 5.283177 6.002971 2.146845 4.519606 1.103057 2.170868 3.461730 2.643739 4.627422 4.055359 4.869148 6.387596 6.984599 5.550760 3.839356 5.354592 5.935675 5.913507 4.338822 6.973847 0.000000 4.779953 5.684805 6.568823 3.317490 2.537987 6.425794 4.373582 4.705964 6.245601 6.493224 6.095267 2.130190 3.943567 1.103692 2.170216 2.825474 3.306917 4.167476 4.511176 4.859309 7.473351 7.554280 7.054327 5.280537 6.566331 6.944775 7.288434 5.586513 6.895456 1.799028 0.000000 4.315036 6.122042 6.722253 4.153088 2.754535 7.010125 4.830915 4.769100 7.403014 6.695887 6.044346 2.995092 3.804315 2.741682 2.172717 1.096454 3.432166 2.185381 3.921622 3.449960 7.973983 7.712404 8.219158 6.625629 7.908922 6.728601 7.598064 5.815312 6.664010 3.805172 2.728907 0.000000 7.256230 5.963071 7.221248 3.883247 4.976482 5.918830 5.158807 6.189224 5.688358 5.279410 7.348556 3.818250 6.134260 2.766327 2.176303 3.436735 1.096930 3.917659 2.180184 3.443571 7.003897 8.026796 6.008283 4.711786 6.487709 5.854265 5.640576 4.189585 8.357676 2.383099 3.568632 4.336130 0.000000 6.381328 7.752326 8.353631 6.004577 5.130345 8.406395 6.665850 6.716232 8.970101 7.665857 7.815341 5.166590 5.966037 4.731608 3.448350 2.175043 3.916938 1.096218 3.438867 2.180766 9.329141 9.256461 9.614225 8.239277 9.676488 7.506943 8.418836 6.764314 8.393535 5.593474 4.911947 2.514898 5.013867 0.000000 8.646949 7.619805 8.753858 5.815090 6.595099 7.510389 6.901421 7.785741 7.605459 6.454750 8.858549 5.680724 7.664138 4.743903 3.450811 3.921654 2.179168 3.439889 1.096416 2.179931 8.504631 9.512917 7.796068 6.785094 8.543468 6.725150 6.693007 5.419840 9.789280 4.737048 5.423825 5.018012 2.508007 4.347725 0.000000 8.301349 8.394677 9.251674 6.664708 6.661310 8.623603 7.527632 8.008902 9.058539 7.564673 9.063641 6.199251 7.604722 5.473774 3.942612 3.446314 3.445064 2.183746 2.181678 1.096148 9.564139 10.063697 9.439824 8.308454 9.947131 7.507981 8.027689 6.601369 9.811738 5.945249 5.933387 4.357335 4.350357 2.515254 2.514211 0.000000 C15H16N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18669999999986 AuxInfo=1/0/N:9,10,20,18,19,16,17,14,11,6,15,8,12,7,13,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:36O1NNN2N2CC3C3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2s4;s7;s6;s6;s3s8;s4s5;s1s5s8;s12;s14;s15;s15;s16;s17;s18s19;s6;s3;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4890761 0.2290265 0.1789186 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= 11628 NPrTT= 59808 LenC2= 10352 LenP2D= 33304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.03D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -873.807960617419 -871.677683724563 2.130276892855 -873.570854032107 -1.893170307544 -874.163754918503 -0.592900886396 -874.157189949170 0.006564969333 -874.214497953299 -0.057308004129 -874.248439096004 -0.033941142705 -874.249475111998 -0.001036015994 -874.249818255003 -0.000343143005 -874.249862654959 -0.000044399957 -874.249872073542 -0.000009418583 -874.249910567769 -0.000038494227 -874.249910923796 -0.000000356027 -874.249910844226 0.000000079569 -874.249911100966 -0.000000256740 -874.249911139985 -0.000000039019 -874.249911141051 -0.000000001066 -874.249911141311 -0.000000000259 -874.249911141387 -0.000000000076 -874.249911141387 0.000000000000 -874.249911141 20 8.700471912644e+02 -4.980937156432e+03 1.763827637907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605155. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 5.87D+02 1.36D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.93D+02 3.03D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 8.95D-01 8.06D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 5.60D-04 1.80D-03. 77 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.25D-07 3.04D-05. 13 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.17D-11 2.16D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.87D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 525 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.496 -3.060 218.463 0.007 -9.731 136.723 381.483 14.213 492.188 16.350 -34.172 256.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6182.900S 2017-10-18T17:35:25.000+02:00 -18.71379 -14.12995 -14.11640 -13.99044 -13.96932 -9.99522 -9.99352 -9.99049 -9.98253 -9.96570 -9.93168 -9.91189 -9.91090 -9.90317 -9.89374 -9.89238 -9.89137 -9.89130 -9.88848 -9.88471 -1.02651 -0.91993 -0.88441 -0.84030 -0.79240 -0.76368 -0.75959 -0.73271 -0.69550 -0.65844 -0.64820 -0.64225 -0.61917 -0.60626 -0.58715 -0.53971 -0.52934 -0.52498 -0.50785 -0.48693 -0.46844 -0.45854 -0.45032 -0.44348 -0.43529 -0.42125 -0.39713 -0.39298 -0.39010 -0.37444 -0.36774 -0.36476 -0.36105 -0.35729 -0.34620 -0.33938 -0.33592 -0.33325 -0.32175 -0.31650 -0.30168 -0.29199 -0.28212 -0.25880 -0.25476 -0.24014 -0.21134 -0.20415 -0.19272 -0.19046 -0.17475 -0.09478 -0.03319 -0.02441 -0.02056 -0.01245 -0.00393 0.02048 0.05932 0.08198 0.08440 0.09819 0.10149 0.10219 0.10804 0.11568 0.12216 0.12590 0.13276 0.14169 0.14791 0.15016 0.15824 0.16226 0.16421 0.16695 0.16993 0.17567 0.17911 0.18543 0.19290 0.19831 0.20308 0.21760 0.22474 0.22674 0.23386 0.24165 0.24997 0.25683 0.26337 0.27147 0.27749 0.28240 0.28924 0.29157 0.29507 0.29652 0.30311 0.31189 0.31737 0.32521 0.33340 0.34000 0.34706 0.35757 0.35910 0.36754 0.37194 0.37495 0.37931 0.38471 0.38872 0.39060 0.39862 0.41061 0.41373 0.41540 0.42448 0.42787 0.43889 0.44917 0.45094 0.46076 0.47032 0.49736 0.50059 0.50397 0.51917 0.52680 0.53160 0.54888 0.55803 0.57124 0.57212 0.57962 0.60942 0.63183 0.63915 0.65064 0.65640 0.66106 0.67790 0.69793 0.70355 0.72785 0.73294 0.74866 0.75984 0.77045 0.78706 0.79703 0.81185 0.82702 0.85683 0.88009 0.91256 0.91821 0.92452 0.93550 0.94067 0.94472 0.96474 0.97979 1.00383 1.01064 1.02061 1.03481 1.04596 1.07747 1.09237 1.09416 1.09601 1.12307 1.14183 1.14334 1.16941 1.17528 1.18599 1.19160 1.21018 1.21211 1.25768 1.28752 1.32892 1.34703 1.39529 1.44407 1.48731 1.53525 1.55617 1.73077 22.30083 22.35998 22.47320 22.50822 22.55599 22.56623 22.57041 22.57521 22.59774 22.60501 22.65746 22.68881 22.69494 22.70501 22.79341 31.35588 31.48928 31.55894 31.58067 41.58967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.246387 -0.134596 -0.258722 -0.095627 -0.037390 -0.108722 0.227984 0.002654 -0.666884 -0.658604 -0.274219 0.040202 -0.011872 -0.628901 0.469310 -0.378511 -0.427545 -0.224544 -0.226229 -0.248505 0.193222 0.339555 0.220207 0.279143 0.219440 0.219078 0.221471 0.276569 0.299385 0.209654 0.239228 0.276250 0.227704 0.223533 0.219379 0.223290 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N N C C C C C C C C C C C C C C C -0.246387 -0.134596 0.080834 -0.095627 -0.037390 0.084500 0.227984 0.002654 0.051905 0.058514 0.025166 0.040202 -0.011872 -0.180019 0.469310 -0.102261 -0.199841 -0.001011 -0.006849 -0.025215 0.00000 -3.15453413e+00 -3.11867377e+00 -1.00146891e+00 2.22496295e+02 -3.05965089e+00 2.18462657e+02 6.69259138e-03 -9.73136726e+00 1.36722733e+02 -8.8881 -6.8459 -0.0011 -0.0006 -0.0002 3.3820 14.1167 24.5550 28.5219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7643 24.3332 28.4446 42.7142 70.7118 100.5795 125.3241 167.6155 208.9656 216.2953 221.1819 243.4233 257.8368 277.8019 296.0895 333.0140 352.3944 353.0271 404.5288 409.5229 445.2767 467.3188 483.3659 504.0136 534.8155 567.5196 592.4437 617.8781 635.4792 678.2135 681.3751 700.6150 714.6351 755.3899 786.4246 813.7980 828.6243 855.7887 856.3908 882.0049 914.4394 927.5348 929.0718 945.0504 946.8655 978.1137 989.4341 996.0998 1000.9734 1025.8438 1038.1365 1076.5008 1087.1256 1120.8589 1141.2817 1151.8034 1169.5882 1174.0096 1187.0553 1199.8814 1207.5006 1239.0683 1279.1022 1287.1073 1289.6810 1321.3974 1337.4173 1345.8270 1377.5369 1383.1002 1384.8978 1400.7289 1416.8082 1439.5990 1453.8131 1457.7814 1460.0285 1475.2977 1478.7173 1481.3051 1496.9159 1511.5838 1570.0386 1586.7794 1592.2134 1611.3111 2981.4459 2992.6950 2996.0099 3022.1878 3088.2620 3091.6770 3097.0120 3104.3693 3111.3414 3115.0192 3122.9251 3134.3749 3144.0134 3159.4161 3241.9176 3611.1448 4.6458 3.4664 3.8341 6.0206 3.3358 6.4400 3.5238 6.4909 4.9119 3.4780 1.2143 3.9534 1.3241 3.0880 8.8104 3.2743 1.4438 1.7254 2.8404 3.9005 3.6219 3.4975 3.8623 5.7081 5.3178 2.8506 5.1039 6.3543 5.5305 10.2524 4.5561 3.2026 2.1129 2.3064 4.3738 5.4583 3.9651 1.6559 1.2526 2.6943 1.5731 5.2548 1.1671 1.4715 2.1125 1.3787 5.6435 1.3455 2.9380 2.2543 2.7029 2.2829 2.2700 1.5886 2.1902 1.5441 1.0714 1.7475 1.1275 2.8031 2.4560 3.0701 2.3231 1.4992 1.4523 2.2189 1.9037 2.0496 6.3075 1.1980 5.6720 1.2272 4.4779 2.1117 1.1674 1.0602 2.0298 1.0928 1.0567 2.1552 1.1004 5.2411 8.0292 9.7594 6.0989 6.0542 1.0835 1.0353 1.0367 1.0583 1.1036 1.1007 1.1002 1.1017 1.1010 1.0846 1.0874 1.0924 1.0965 1.1016 1.1004 1.0830 0.0004 0.0012 0.0018 0.0065 0.0098 0.0384 0.0326 0.1074 0.1264 0.0959 0.0350 0.1380 0.0519 0.1404 0.4551 0.2139 0.1056 0.1267 0.2739 0.3854 0.4231 0.4500 0.5317 0.8543 0.8962 0.5409 1.0555 1.4293 1.3159 2.7785 1.2463 0.9262 0.6358 0.7754 1.5938 2.1298 1.6041 0.7145 0.5413 1.2349 0.7750 2.6636 0.5935 0.7743 1.1159 0.7772 3.2551 0.7866 1.7344 1.3977 1.7163 1.5587 1.5806 1.1759 1.6808 1.2069 0.8635 1.4191 0.9361 2.3778 2.1098 2.7771 2.2394 1.4633 1.4232 2.2827 2.0063 2.1872 7.0520 1.3502 6.4095 1.4187 5.2959 2.5785 1.4537 1.3275 2.5493 1.4014 1.3614 2.7864 1.4527 7.0556 11.6612 14.4779 9.1097 9.2611 5.6747 5.4631 5.4824 5.6950 6.2013 6.1987 6.2175 6.2553 6.2795 6.2007 6.2482 6.3229 6.3860 6.4788 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