Gaussian 09 GINC-KIMIK2023 CBGUSER 000242656 EM64L-G09RevD.01 16-Jan-2018 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 284.2549999999998 0 1 AuxInfo=1/0/N:14,10,19,21,18,20,8,16,12,17,11,9,13,15,6,7,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:37SNN2N2N2NN2CC3CC3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s4;s8;s3s9;s2s3;s1s5s11;s10;s4s5s6;s1;s7s16;s17;s18;s7;s19s20;s8;s8;s10;s10;s12;s14;s14;s14;s16;s16;s6;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29199.inp" -scrdir="/scratch/" chk=000242656.chk nprocshared=4 mem=7GB #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 000242656 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 32 14 14 14 14 14 14 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 31.9720718 14.0030740 14.0030740 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 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 2 2 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 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 R39 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 12 14 14 14 16 16 16 17 18 18 19 19 20 20 21 13 16 8 9 12 11 12 9 15 13 15 15 32 33 17 20 10 22 23 11 14 24 25 13 26 27 28 29 17 30 31 18 19 34 21 35 21 36 37 1.7427 1.8128 1.4743 1.3935 1.4374 1.4037 1.3354 1.3699 1.3774 1.3453 1.4065 1.3899 1.0105 1.0098 1.3643 1.3579 1.5381 1.118 1.1132 1.4517 1.524 1.1101 1.108 1.4109 1.0808 1.097 1.0975 1.0962 1.494 1.115 1.1115 1.4098 1.3952 1.0905 1.399 1.0899 1.4037 1.0961 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 9 11 9 13 15 15 32 17 2 2 2 10 10 22 2 2 4 8 8 8 14 14 24 3 3 9 2 2 3 1 1 5 10 10 10 27 27 28 4 4 5 1 1 1 17 17 30 7 7 16 17 17 19 18 18 21 7 7 21 19 19 20 1 2 2 2 3 4 5 6 6 6 7 8 8 8 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 9 12 12 12 15 15 32 33 33 20 10 22 23 22 23 23 4 11 11 14 24 25 24 25 25 9 13 13 3 26 26 5 11 11 27 28 29 28 29 29 5 6 6 17 30 31 30 31 31 16 18 18 19 34 34 21 35 35 21 36 36 20 37 37 105.6502 126.6735 127.0095 106.1652 105.9648 113.0609 118.2531 118.1335 118.2424 116.4906 118.1983 111.0463 108.6041 108.8377 110.2233 110.9303 107.0834 129.63 105.7288 124.6388 110.7791 109.657 110.3452 110.0953 110.1999 105.6413 109.7682 133.6541 116.5773 112.3615 121.3429 126.2913 120.5489 118.5554 120.8929 111.8422 110.9 112.0726 107.0222 107.5857 107.1508 126.5369 117.4551 115.9581 108.0521 106.7042 112.0436 111.8252 111.6915 106.4518 116.1357 122.2435 121.62 118.6649 120.257 121.076 119.6089 120.1495 120.2415 122.7825 115.8186 121.3989 118.4973 120.9155 120.5871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 9 9 9 12 12 12 8 8 12 12 8 8 9 9 12 12 11 11 15 15 9 9 15 15 13 13 32 32 33 33 20 20 17 17 2 2 2 22 22 22 23 23 23 2 2 4 4 8 8 8 24 24 24 25 25 25 3 3 9 9 1 1 30 30 31 31 7 7 16 16 17 17 34 34 18 18 35 35 7 7 36 36 1 1 1 1 1 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 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 16 16 16 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 12 12 9 9 15 15 13 13 15 15 15 15 15 15 17 17 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 5 11 17 30 31 10 22 23 10 22 23 4 11 4 11 3 26 3 26 9 13 2 26 2 11 5 6 1 11 4 6 4 5 4 5 16 18 21 36 14 24 25 14 24 25 14 24 25 3 13 3 13 27 28 29 27 28 29 27 28 29 1 5 1 5 7 18 7 18 7 18 19 34 19 34 21 35 21 35 20 37 20 37 19 37 19 37 -0.9015 179.7091 -97.0821 142.5162 26.3793 -96.16 25.1948 141.4482 78.7318 -159.9134 -43.66 -3.79 176.7637 -179.5447 1.009 -176.8307 3.8834 -1.0946 179.6195 0.0057 179.7615 0.6632 179.9065 -178.1117 1.2405 -2.4389 174.8758 179.9912 -0.6338 2.2338 -175.116 15.5206 -166.879 164.9922 -17.4074 179.5748 -0.7506 0.2773 -179.7466 -178.1145 60.1656 -55.7981 61.485 -60.2349 -176.1986 -56.9444 -178.6644 65.372 -0.6665 179.5311 179.8518 0.0494 -60.1066 -179.4903 60.8091 61.3557 -58.028 -177.7286 177.4924 58.1087 -61.5919 -0.7368 179.876 179.0062 -0.381 -101.6642 78.659 15.4768 -164.2 134.6615 -45.0153 0.792 -179.728 -179.551 -0.0711 -0.345 179.601 -179.8205 0.1254 -0.0976 179.8298 179.9565 -0.1161 0.1408 -179.7868 -179.8341 0.2383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 222 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 10951 LenP2D= 34074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.40D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00261 0.00345 0.00462 0.00646 0.00867 0.01168 0.01437 0.01522 0.01666 0.01689 0.01770 0.01829 0.01907 0.02023 0.02063 0.02074 0.02097 0.02112 0.02128 0.02151 0.02193 0.02844 0.03134 0.03713 0.04234 0.04533 0.04857 0.05118 0.05362 0.05531 0.05579 0.06208 0.06762 0.08130 0.09645 0.11285 0.12061 0.12751 0.13216 0.15374 0.15849 0.15989 0.16000 0.16000 0.16006 0.16051 0.16057 0.16107 0.16176 0.18414 0.19503 0.21918 0.22028 0.22316 0.22538 0.23900 0.24533 0.24735 0.24844 0.24992 0.25024 0.25045 0.25178 0.25662 0.25770 0.28794 0.29518 0.30203 0.31832 0.32142 0.32262 0.32371 0.32589 0.32829 0.33268 0.33966 0.34034 0.34074 0.34115 0.34197 0.34732 0.34882 0.35223 0.35368 0.35963 0.36023 0.39282 0.41204 0.41832 0.42864 0.43686 0.44282 0.45104 0.45832 0.45903 0.45984 0.47458 0.48374 0.49712 0.50199 0.51720 0.52699 0.54743 0.56260 RFO step: Lambda=-8.55790278D-09. 1 2 3 0.00507279 0.00001880 0.00000000 0.00001344 0.00000003 0.00000003 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 R39 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 3.43226 3.61029 2.78410 2.63484 2.66492 2.66172 2.53681 2.56689 2.59213 2.56406 2.61646 2.60474 1.91958 1.91908 2.59079 2.58048 2.92212 2.08823 2.09003 2.70685 2.91566 2.08969 2.09201 2.68099 2.05682 2.09017 2.08679 2.09096 2.85151 2.07752 2.08272 2.68463 2.66511 2.06871 2.67466 2.07021 2.66997 2.07183 2.06870 1.75885 2.19592 2.23357 1.85232 1.81654 1.95509 2.07937 2.07904 2.08286 2.12046 2.05693 1.96795 1.87759 1.88688 1.91626 1.92784 1.88477 2.22885 1.84153 2.21281 1.94528 1.89622 1.90695 1.92230 1.92291 1.86835 1.93206 2.33224 2.01888 1.98229 2.12214 2.17872 2.11126 2.08349 2.08841 1.94014 1.93545 1.94461 1.87959 1.88195 1.87935 2.21177 2.04742 2.02400 1.96939 1.82922 1.82913 1.92342 1.95753 1.94982 2.03059 2.13537 2.11720 2.07727 2.07758 2.12830 2.07684 2.10230 2.10405 2.15500 2.01929 2.10889 2.06495 2.11890 2.09933 0.03011 -3.10424 -1.72641 2.46362 0.40839 -1.45964 0.65576 2.68713 1.61770 -2.55008 -0.51872 -0.04741 3.09669 -3.13630 0.00781 -3.09459 0.05540 -0.00723 -3.14042 0.00205 -3.14131 0.00317 3.13605 -3.13342 0.00516 0.00010 3.13767 -3.12375 0.01059 -0.00801 3.13756 0.01072 -3.13445 3.10921 -0.03597 -3.13685 -0.00250 0.00071 -3.14126 3.13994 1.01871 -1.01401 1.04668 -1.07455 -3.10727 -1.03000 3.13195 1.09924 -0.00636 3.13666 3.13771 -0.00245 -1.04632 -3.13679 1.05327 1.05969 -1.03077 -3.12390 3.11688 1.02641 -1.06672 -0.01114 3.13759 3.12861 -0.00584 -1.82756 1.32119 0.21051 -2.92392 2.39463 -0.73981 0.00168 3.13521 3.13568 -0.01398 0.00095 3.14089 -3.13233 0.00762 -0.00260 3.13827 3.14064 -0.00168 0.00184 -3.13904 -3.13936 0.00295 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00002 -0.00001 -0.00006 -0.00012 -0.00002 0.00009 0.00006 0.00004 0.00004 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00011 0.00012 0.00013 0.00861 0.00872 0.00874 0.00869 0.00879 0.00881 0.00006 0.00006 0.00000 0.00000 -0.00004 -0.00008 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00010 -0.00010 0.00011 0.00007 0.00003 -0.00005 -0.00004 0.00000 0.00009 0.00005 -0.00017 -0.00020 -0.00005 0.00000 0.00003 -0.00004 -0.00026 -0.00012 -0.00015 -0.00068 -0.00053 -0.00056 -0.00063 -0.00048 -0.00051 -0.00001 0.00002 -0.00001 0.00002 -0.00005 -0.00002 -0.00004 -0.00025 -0.00023 -0.00024 -0.00006 -0.00004 -0.00005 0.00002 0.00010 -0.00002 0.00006 0.00179 0.00173 0.00165 0.00160 0.00181 0.00176 -0.00002 -0.00011 0.00003 -0.00006 0.00001 0.00003 0.00010 0.00012 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00004 0.00004 3.43218 3.61046 2.78410 2.63480 2.66497 2.66169 2.53678 2.56694 2.59213 2.56411 2.61645 2.60478 1.91959 1.91909 2.59078 2.58046 2.92208 2.08826 2.09000 2.70685 2.91565 2.08967 2.09199 2.68104 2.05683 2.09019 2.08680 2.09097 2.85148 2.07752 2.08269 2.68462 2.66513 2.06871 2.67465 2.07021 2.66999 2.07184 2.06870 1.75881 2.19583 2.23368 1.85230 1.81654 1.95506 2.07938 2.07904 2.08289 2.12042 2.05693 1.96794 1.87800 1.88655 1.91613 1.92794 1.88475 2.22884 1.84154 2.21280 1.94528 1.89608 1.90689 1.92226 1.92303 1.86847 1.93206 2.33221 2.01891 1.98229 2.12205 2.17882 2.11132 2.08347 2.08837 1.94011 1.93545 1.94465 1.87958 1.88196 1.87934 2.21180 2.04740 2.02398 1.96933 1.82910 1.82911 1.92351 1.95759 1.94986 2.03063 2.13538 2.11715 2.07727 2.07758 2.12831 2.07683 2.10229 2.10406 2.15501 2.01930 2.10888 2.06495 2.11891 2.09933 0.03005 -3.10423 -1.72630 2.46373 0.40853 -1.45103 0.66448 2.69586 1.62639 -2.54129 -0.50990 -0.04735 3.09675 -3.13630 0.00780 -3.09464 0.05531 -0.00721 -3.14044 0.00208 -3.14133 0.00315 3.13607 -3.13351 0.00506 0.00021 3.13774 -3.12372 0.01054 -0.00806 3.13755 0.01081 -3.13440 3.10905 -0.03617 -3.13690 -0.00249 0.00074 -3.14130 3.13967 1.01859 -1.01416 1.04600 -1.07508 -3.10783 -1.03063 3.13147 1.09872 -0.00637 3.13668 3.13770 -0.00243 -1.04637 -3.13681 1.05323 1.05944 -1.03100 -3.12414 3.11682 1.02638 -1.06676 -0.01112 3.13769 3.12859 -0.00579 -1.82577 1.32293 0.21217 -2.92232 2.39644 -0.73805 0.00166 3.13509 3.13572 -0.01404 0.00096 3.14092 -3.13222 0.00774 -0.00258 3.13828 3.14064 -0.00168 0.00180 -3.13907 -3.13932 0.00299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.023355 0.005074 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.283895e-07 Optimization completed on the basis of negligible forces. -- 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 R39 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 12 14 14 14 16 16 16 17 18 18 19 19 20 20 21 13 16 8 9 12 11 12 9 15 13 15 15 32 33 17 20 10 22 23 11 14 24 25 13 26 27 28 29 17 30 31 18 19 34 21 35 21 36 37 1.8163 1.9105 1.4733 1.3943 1.4102 1.4085 1.3424 1.3583 1.3717 1.3568 1.3846 1.3784 1.0158 1.0155 1.371 1.3655 1.5463 1.105 1.106 1.4324 1.5429 1.1058 1.107 1.4187 1.0884 1.1061 1.1043 1.1065 1.509 1.0994 1.1021 1.4206 1.4103 1.0947 1.4154 1.0955 1.4129 1.0964 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 8 8 9 11 9 13 15 15 32 17 2 2 2 10 10 22 2 2 4 8 8 8 14 14 24 3 3 9 2 2 3 1 1 5 10 10 10 27 27 28 4 4 5 1 1 1 17 17 30 7 7 16 17 17 19 18 18 21 7 7 21 19 19 20 1 2 2 2 3 4 5 6 6 6 7 8 8 8 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 9 12 12 12 15 15 32 33 33 20 10 22 23 22 23 23 4 11 11 14 24 25 24 25 25 9 13 13 3 26 26 5 11 11 27 28 29 28 29 29 5 6 6 17 30 31 30 31 31 16 18 18 19 34 34 21 35 35 21 36 36 20 37 37 100.7744 125.8169 127.9743 106.1301 104.0803 112.0181 119.1391 119.1201 119.3391 121.4933 117.8535 112.7552 107.5781 108.1102 109.7936 110.4573 107.9893 127.7035 105.5119 126.7844 111.4563 108.6453 109.2603 110.1399 110.1744 107.0487 110.6988 133.6276 115.6735 113.5769 121.5897 124.8315 120.9666 119.375 119.6572 111.1619 110.8932 111.4179 107.6926 107.8277 107.679 126.7249 117.3084 115.9664 112.8376 104.8066 104.8013 110.204 112.1583 111.7164 116.3445 122.3477 121.3065 119.0189 119.0366 121.9429 118.9943 120.4526 120.553 123.4722 115.6971 120.8307 118.3131 121.4043 120.2826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 13 9 9 9 12 12 12 8 8 12 12 8 8 9 9 12 12 11 11 15 15 9 9 15 15 13 13 32 32 33 33 20 20 17 17 2 2 2 22 22 22 23 23 23 2 2 4 4 8 8 8 24 24 24 25 25 25 3 3 9 9 1 1 30 30 31 31 7 7 16 16 17 17 34 34 18 18 35 35 7 7 36 1 1 1 1 1 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 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 16 16 16 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 12 12 9 9 15 15 13 13 15 15 15 15 15 15 17 17 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 5 11 17 30 31 10 22 23 10 22 23 4 11 4 11 3 26 3 26 9 13 2 26 2 11 5 6 1 11 4 6 4 5 4 5 16 18 21 36 14 24 25 14 24 25 14 24 25 3 13 3 13 27 28 29 27 28 29 27 28 29 1 5 1 5 7 18 7 18 7 18 19 34 19 34 21 35 21 35 20 37 20 37 19 37 19 1.7253 -177.8601 -98.9159 141.1548 23.399 -83.6313 37.5722 153.961 92.6875 -146.109 -29.7203 -2.7166 177.4271 -179.6965 0.4472 -177.3072 3.174 -0.414 -179.9328 0.1176 -179.9841 0.1818 179.6824 -179.5317 0.2954 0.0057 179.7753 -178.9775 0.6067 -0.4591 179.7687 0.6145 -179.591 178.1448 -2.0607 -179.7284 -0.1432 0.0407 -179.9809 179.9052 58.3675 -58.0987 59.9704 -61.5673 -178.0335 -59.0146 179.4478 62.9816 -0.3643 179.7174 179.7777 -0.1406 -59.9499 -179.7246 60.3479 60.7157 -59.059 -178.9865 178.5838 58.8091 -61.1184 -0.6385 179.7707 179.256 -0.3348 -104.7114 75.6987 12.0616 -167.5283 137.202 -42.3879 0.0965 179.6341 179.6615 -0.8009 0.0545 179.96 -179.4691 0.4364 -0.1491 179.8094 179.9454 -0.096 0.1053 -179.8537 -179.872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 284.2549999999998 AuxInfo=1/0/N:14,10,19,21,18,20,8,16,12,17,11,9,13,15,6,7,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:37SNN2N2N2NN2CC3CC3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s4;s8;s3s9;s2s3;s1s5s11;s10;s4s5s6;s1;s7s16;s17;s18;s7;s19s20;s8;s8;s10;s10;s12;s14;s14;s14;s16;s16;s6;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.975209 0.000000 3.253942 2.304333 0.000000 4.607206 2.500762 3.648341 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S 0.74105 1.22733 0.97805 1.00662 1.08752 0.83781 1.79208 1.79987 1.80488 0.21133 0.21013 0.20955 0.62634 0.72613 0.78640 0.31474 0.56193 0.72157 1.15924 0.83098 0.82882 0.72286 0.99554 0.99501 1.08141 0.13052 0.11912 0.31840 1.15980 0.83028 0.88895 0.75992 0.97082 0.98647 0.95160 0.04957 0.16250 0.28232 1.15965 0.83047 0.87560 0.72867 1.01966 0.94098 0.99034 0.16763 0.04821 0.30605 1.15964 0.83044 0.86963 0.75105 1.05413 0.98036 0.92274 0.23471 0.08191 0.19331 1.15912 0.83128 0.82813 0.73433 1.03145 0.97833 1.13370 0.21281 0.22913 0.43022 1.15976 0.83031 0.89108 0.73462 0.91585 0.85103 1.16034 -0.03767 0.21648 0.29221 1.17433 0.81426 0.73468 0.65151 0.77077 0.96033 0.90040 0.03868 0.18230 0.12947 1.17431 0.81408 0.76685 0.27026 0.86021 0.86526 0.85159 0.07200 -0.01582 0.18591 1.17428 0.81429 0.72774 0.59493 0.85952 0.92513 0.88006 0.04470 0.20744 0.13111 1.17420 0.81399 0.75090 0.37089 0.90750 0.85422 0.87633 -0.10711 0.09246 0.19239 1.17442 0.81418 0.77802 0.43910 0.88117 0.87085 0.81061 0.12675 0.14868 0.19076 1.17433 0.81390 0.75436 0.65083 0.90353 0.88147 0.81953 0.10055 0.08057 0.16436 1.17421 0.81437 0.72517 0.67683 0.88116 0.92563 0.91773 0.14239 0.22178 0.20886 1.17446 0.81431 0.78066 0.26323 0.85440 0.84634 0.80869 0.27968 0.05336 0.18050 1.17421 0.81412 0.71400 0.86630 0.86276 0.90335 0.93465 0.13045 0.19177 0.24485 1.17443 0.81401 0.76935 0.33368 0.85156 0.78542 0.92302 -0.01173 0.16361 -0.00209 1.17435 0.81403 0.75565 0.51912 0.92090 0.79707 0.91359 0.16787 0.22949 -0.00591 1.17441 0.81413 0.76112 0.48994 0.89035 0.77360 0.94981 -0.00087 0.18028 0.14926 1.17442 0.81416 0.76992 0.49069 0.89467 0.78818 0.90431 0.16937 0.21045 0.14775 1.17437 0.81416 0.75672 0.50105 0.90255 0.79554 0.92960 0.08156 0.19503 0.03196 0.50415 0.25327 0.51036 0.27689 0.51084 0.25984 0.51355 0.26945 0.51503 0.21500 0.51355 0.26740 0.51295 0.25806 0.51422 0.27209 0.49921 0.19653 0.49706 0.21372 0.49533 0.18604 0.49586 0.18648 0.51237 0.20856 0.51793 0.24260 0.51686 0.24269 0.51767 0.24877 -3.7766 -2.8648 3.4728 5.8763 -105.1210 -121.2041 -133.0357 -6.1222 8.4804 3.7688 14.6659 -1.4172 -13.2487 -6.1222 8.4804 3.7688 -88.8377 -71.7043 128.9404 -30.2821 48.8438 91.1939 4.0682 -17.9235 56.3346 9.7517 -9374.0371 -985.6443 -1022.9905 243.1017 394.1739 175.6233 116.9307 129.9521 197.1754 -1852.7736 -1862.9374 -386.7991 87.6115 4.7133 59.0017 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 0 284.2549999999998 AuxInfo=1/0/N:14,10,19,21,18,20,8,16,12,17,11,9,13,15,6,7,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:37SNN2N2N2NN2CC3CC3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s4;s8;s3s9;s2s3;s1s5s11;s10;s4s5s6;s1;s7s16;s17;s18;s7;s19s20;s8;s8;s10;s10;s12;s14;s14;s14;s16;s16;s6;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041614 0.000000 3.329494 2.303304 0.000000 4.682984 2.470974 3.648822 0.000000 2.770548 4.085292 3.769544 2.463726 0.000000 5.107757 4.801167 5.493815 2.348676 2.342679 0.000000 3.725763 8.392708 6.895079 7.392486 5.021689 6.734583 0.000000 6.486600 1.473283 3.722998 3.089982 5.218956 5.373259 9.759378 0.000000 4.104181 1.394297 2.337084 1.358340 2.712997 3.533698 7.267239 2.553203 0.000000 7.162238 2.514761 4.532738 3.686812 5.817380 5.772007 10.552207 1.546317 3.360158 0.000000 2.799924 2.250357 1.408522 2.495407 2.399749 4.110528 6.209561 3.686999 1.432406 4.466855 0.000000 4.614941 1.410217 1.342421 3.570664 4.500248 5.761380 8.135210 2.591536 2.241720 3.472196 2.169340 0.000000 1.816275 3.568175 2.598890 2.866795 1.356844 3.590740 4.942916 4.926235 2.413589 5.614367 1.418721 3.576311 0.000000 8.669009 3.872346 5.992235 4.857870 7.161935 6.768752 11.984905 2.552852 4.741551 1.542900 5.940385 4.837947 7.071572 0.000000 4.055724 3.614814 4.116013 1.371696 1.384572 1.378367 6.310585 4.435365 2.263556 4.970992 2.733163 4.443090 2.363813 6.167017 0.000000 1.910484 6.437334 5.091886 5.379800 2.959188 4.919850 2.447986 7.789643 5.253387 8.384347 4.233366 6.289599 2.871616 9.841836 4.322151 0.000000 2.857387 7.189106 5.898146 6.047074 3.680514 5.386114 1.370987 8.514526 6.002572 9.297650 5.049642 7.070332 3.731986 10.703559 4.946580 1.508954 0.000000 3.528394 6.942739 6.001196 5.602256 3.488206 4.796366 2.445828 8.152930 5.733264 9.062270 5.026076 7.015748 3.809678 10.368693 4.509340 2.554008 1.420644 0.000000 4.774806 8.025956 7.119932 6.718593 4.798096 5.836885 2.839332 9.182131 6.878984 10.199077 6.225906 8.093264 5.113421 11.446565 5.680568 3.835172 2.439480 1.410316 0.000000 4.867335 9.260837 7.839774 8.221307 5.952338 7.463437 1.365532 10.587530 8.151706 11.494453 7.164278 9.033781 5.951568 12.881161 7.143794 3.704897 2.343853 2.769117 2.428257 0.000000 5.346950 9.146138 7.983883 7.979999 5.911976 7.128601 2.447267 10.376272 8.032541 11.385340 7.219779 9.060653 6.072473 12.685744 6.927993 4.293753 2.785531 2.434621 1.415367 1.412886 0.000000 6.777227 2.091658 4.352160 2.813034 5.143019 4.902438 9.782023 1.105041 2.716598 2.183915 4.032272 3.382883 5.096471 2.797040 4.163853 7.895268 8.490255 7.960326 8.907617 10.521866 10.176980 0.000000 7.065950 2.099239 4.028069 4.077856 6.080910 6.374205 10.364328 1.105997 3.384061 2.193126 4.309253 2.742119 5.640200 2.799994 5.395463 8.507402 9.170701 8.800508 9.759418 11.145215 10.916967 1.788646 0.000000 6.830415 2.747720 4.640898 3.152728 5.234945 4.993270 10.107259 2.169629 3.126160 1.105815 4.280994 3.831105 5.222070 2.185927 4.317541 7.858649 8.826250 8.613898 9.800349 11.085784 10.999576 2.512540 3.093660 0.000000 7.109697 2.755797 4.337353 4.313200 6.150195 6.435250 10.666469 2.178525 3.717024 1.107041 4.538263 3.282495 5.746742 2.187288 5.506703 8.463854 9.477076 9.393400 10.580811 11.676335 11.687466 3.093482 2.542257 1.779380 0.000000 5.482920 2.186652 2.157741 4.564457 5.584389 6.811069 9.009951 2.896947 3.277712 3.682613 3.229083 1.088423 4.614715 4.872389 5.511915 7.242230 8.010689 7.984916 9.015081 9.889106 9.935205 3.819575 2.649677 4.287408 3.296396 0.000000 8.937523 4.189668 6.446399 4.731724 7.154487 6.442935 12.055159 2.817372 4.877887 2.199107 6.207812 5.344557 7.239700 1.106068 6.020218 9.974868 10.735514 10.269486 11.279590 12.880007 12.576043 2.608197 3.160697 2.547595 3.112502 5.506123 0.000000 9.259484 4.698265 6.690099 5.528595 7.748137 7.282050 12.612393 3.516630 5.474853 2.194362 6.625041 5.596943 7.695312 1.104284 6.758508 10.377646 11.335207 11.075550 12.209484 13.570359 13.437131 3.808127 3.816237 2.532083 2.531646 5.617537 1.784720 0.000000 9.158033 4.197228 6.233863 5.578690 7.855752 7.622952 12.533725 2.824618 5.280759 2.202654 6.392320 4.966951 7.632443 1.106488 6.929818 10.464961 11.282839 10.937397 11.969297 13.397303 13.187235 3.172823 2.618841 3.113779 2.555371 4.773627 1.788039 1.784905 0.000000 2.435589 7.197577 5.688500 6.267911 3.893238 5.817433 2.515933 8.572093 6.074752 9.061315 4.979093 6.935812 3.697723 10.548571 5.239974 1.099376 2.152074 3.447248 4.585035 3.876219 4.762699 8.764611 9.282473 8.519117 9.039281 7.832163 10.753794 11.017137 11.177239 0.000000 2.437304 6.157386 5.167531 4.764719 2.332807 4.017281 3.287548 7.410081 4.871324 7.894347 4.092138 6.233406 2.690380 9.304038 3.587997 1.102125 2.178559 2.788487 4.148208 4.440990 4.833478 7.441418 8.231471 7.258634 8.054910 7.251796 9.376609 9.789159 10.013084 1.822076 0.000000 6.037632 4.959312 6.033438 2.523881 3.269753 1.015796 7.727247 5.250637 3.860087 5.554447 4.713502 6.091922 4.423705 6.353774 2.072310 5.933200 6.379074 5.714097 6.667966 8.411066 7.997894 4.639229 6.262879 4.756102 6.341497 7.086271 5.895795 6.838825 7.243429 6.823804 5.025178 0.000000 5.109436 5.666877 6.076180 3.271456 2.508369 1.015533 6.209145 6.340713 4.335649 6.728301 4.668031 6.509985 3.861635 7.755730 2.074349 4.541654 4.913919 4.347687 5.356417 6.905740 6.590979 5.900767 7.332864 5.919276 7.337716 7.583420 7.442112 8.233132 8.621424 5.395578 3.575320 1.772268 0.000000 3.441930 6.100337 5.452699 4.590339 2.638174 3.767785 3.418596 7.232861 4.848695 8.130525 4.338120 6.340073 3.186254 9.390801 3.497085 2.756189 2.174011 1.094716 2.195692 3.862620 3.442978 6.975110 7.927317 7.661373 8.535004 7.350473 9.244482 10.101192 9.986418 3.803736 2.642555 4.662849 3.415144 0.000000 5.526315 8.147484 7.496874 6.764680 5.144984 5.831623 3.934837 9.185755 7.035079 10.270102 6.567681 8.338400 5.577222 11.420787 5.800621 4.730171 3.439327 2.180648 1.095506 3.430196 2.186272 8.793522 9.738305 9.898024 10.748583 9.251858 11.159045 12.226502 11.924976 5.567333 4.896679 6.547442 5.401926 2.544789 0.000000 5.666556 10.228318 8.687621 9.272546 6.977786 8.530365 2.089268 11.582494 9.151861 12.482111 8.101173 9.918275 6.906688 13.890679 8.201296 4.537224 3.316337 3.864848 3.433184 1.096367 2.187703 11.555428 12.113599 12.085049 12.616909 10.732254 13.921151 14.571197 14.390860 4.495379 5.334306 9.485028 7.950865 4.957654 4.355152 0.000000 6.393644 10.043539 8.920070 8.889674 6.918073 8.004492 3.425269 11.237092 8.963133 12.304057 8.190085 9.963046 7.093767 13.567455 7.865495 5.387038 3.879488 3.438822 2.194621 2.180487 1.094707 10.990954 11.737413 11.945696 12.637296 10.808973 13.417244 14.351107 14.041546 5.823560 5.914810 8.825555 7.460575 4.370885 2.542690 2.526806 0.000000 0.7110228 0.1230022 0.1138015 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 10882 LenP2D= 33878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.32D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 232 232 232 232 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1268.11250051030 -1268.15774543085 -0.045244920551 -1268.37824416080 -0.220498729950 -1268.37395304280 0.004291117997 -1268.43398312788 -0.060030085078 -1268.43729871354 -0.003315585658 -1268.43776174534 -0.000463031803 -1268.43781070544 -0.000048960104 -1268.43781841491 -0.000007709468 -1268.43776854346 0.000049871454 -1268.43776881407 -0.000000270611 -1268.43776887563 -0.000000061562 -1268.43776924497 -0.000000369340 -1268.43776925639 -0.000000011424 -1268.43776925707 -0.000000000676 -1268.43776925718 -0.000000000115 -1268.43776925726 -0.000000000081 -1268.43776926 17 1.263613760170e+03 -6.365120224385e+03 2.136424586116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48584498e+00 -1.12710479e+00 1.36630121e+00 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 16 7 7 7 7 7 7 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 -0.003343540 0.034679348 -0.026773243 0.005356999 0.005670360 -0.002924093 0.005418957 0.004797875 -0.005353878 0.000731198 0.002980371 0.000087201 -0.013633136 -0.018761195 0.017829571 -0.003517439 0.004817787 -0.009315653 0.001488682 0.001323923 -0.006728647 0.003142556 -0.001218208 0.004053002 0.016814146 -0.003196596 -0.005450188 0.001778006 -0.002703531 -0.004504349 -0.023838291 0.000945410 0.010770704 -0.000037570 -0.020589181 0.011382384 -0.011541220 -0.005551946 0.006263466 -0.007067588 -0.002510491 -0.001680601 0.004504154 0.008716265 -0.003869417 0.013793718 -0.028341744 -0.010126302 0.012001345 -0.004978547 -0.001875693 -0.007473467 -0.003702769 -0.000235315 -0.002181869 -0.001845161 0.010922163 0.003770372 0.002492780 -0.002762293 0.008121742 0.004266000 0.001109994 0.001725062 0.004871592 -0.006731744 0.001034756 -0.002931868 -0.002823305 0.000785911 0.001671675 0.002507470 0.000719339 0.001360262 0.001589758 -0.002245912 0.004440317 -0.000763992 0.000894624 -0.003915665 0.004475404 -0.003404543 -0.001323545 -0.003269342 -0.001238583 0.006080284 0.002522471 -0.001376469 0.004663592 0.009428011 -0.004460570 0.007775941 0.002440362 -0.007522717 0.000778598 0.005450251 0.009350383 -0.000667638 -0.002075919 -0.002909914 -0.001150717 -0.001053337 -0.000612064 -0.000874155 0.003743502 0.000331942 0.000024247 0.000356783 0.004640997 0.001906331 0.003384815 0.034679348 0.008146023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1268.45110291350 -1268.45111809354 -0.000015180038 -1268.45111807466 0.000000018873 -1268.45111812287 -0.000000048207 -1268.45111813075 -0.000000007881 -1268.45111813172 -0.000000000972 -1268.45111813178 -0.000000000053 -1268.45111813184 -0.000000000063 -1268.45111813 8 1.263264113171e+03 -6.338002054134e+03 2.123050463195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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 V V V V V V V V V V -88.093249 -14.064572 -14.020017 -14.004811 -14.003366 -13.999227 -13.995460 -10.012609 -9.980367 -9.977277 -9.965456 -9.952092 -9.946186 -9.934721 -9.934201 -9.923369 -9.922118 -9.916024 -9.911867 -9.908716 -9.896879 -7.693968 -5.717101 -5.711685 -5.703950 -0.955278 -0.917327 -0.863471 -0.841076 -0.830692 -0.813272 -0.735202 -0.728816 -0.722103 -0.703893 -0.678431 -0.647509 -0.623218 -0.590228 -0.589169 -0.569049 -0.556566 -0.543345 -0.535225 -0.504521 -0.490432 -0.465534 -0.460200 -0.443183 -0.438198 -0.434269 -0.423969 -0.418406 -0.412666 -0.398490 -0.392867 -0.387941 -0.379215 -0.363911 -0.358515 -0.354732 -0.350703 -0.337630 -0.334047 -0.322197 -0.320267 -0.308880 -0.302744 -0.293157 -0.273683 -0.270531 -0.256360 -0.236959 -0.234146 -0.229114 -0.209671 -0.205012 -0.200527 -0.184809 -0.067693 -0.060778 -0.053954 -0.030777 -0.003264 0.014347 0.034116 0.060190 0.072587 0.078970 0.086721 0.096472 0.100660 0.102372 0.105676 0.109080 0.115900 0.124470 0.126347 0.131508 0.137548 0.151505 0.157318 0.161445 0.167447 0.171022 0.175096 0.177123 0.179692 0.183108 0.194937 0.201687 0.213508 0.217724 0.226088 0.229314 0.239157 0.244583 0.253219 0.254807 0.260480 0.262408 0.264692 0.268854 0.276191 0.285673 0.287614 0.295953 0.303233 0.308091 0.317965 0.325615 0.328868 0.334404 0.335840 0.340059 0.344121 0.347534 0.356456 0.359119 0.362202 0.368076 0.376367 0.388745 0.391590 0.394123 0.396451 0.403424 0.409526 0.415601 0.424898 0.430317 0.440011 0.443462 0.453369 0.464298 0.467706 0.482996 0.489063 0.500397 0.516698 0.540308 0.545384 0.555920 0.563818 0.565021 0.576291 0.584704 0.593681 0.598340 0.621284 0.632934 0.633746 0.648740 0.653910 0.663252 0.675215 0.685049 0.710531 0.715030 0.732962 0.743044 0.757470 0.773999 0.791608 0.807806 0.830868 0.850379 0.851488 0.867715 0.882998 0.888373 0.901938 0.925155 0.932340 0.936384 0.955481 0.957875 0.976778 0.993258 1.010389 1.021494 1.032128 1.056654 1.075725 1.081296 1.102528 1.106012 1.117889 1.137509 1.151450 1.174854 1.188626 1.201862 1.203791 1.241513 1.302782 1.313502 1.355897 1.365273 1.407804 1.435426 1.460643 1.474211 1.492862 1.548330 5.140043 5.153381 5.275884 7.487168 22.329200 22.359485 22.439602 22.485947 22.493359 22.496000 22.543504 22.580816 22.605271 22.621749 22.642308 22.646525 22.725619 22.738269 31.453364 31.487134 31.530755 31.533654 31.548387 31.567257 191.744555 121.095989 22.044624 22.046025 22.045675 22.046093 22.047125 22.046116 15.958527 15.955135 15.953018 15.955176 15.958530 15.956082 15.955806 15.951328 15.956011 15.955396 15.955521 15.954224 15.958349 15.957721 18.393200 17.453282 17.461768 17.472543 1.783782 1.859191 1.819552 1.976962 1.953020 2.057231 1.787236 1.719893 1.515954 1.820346 1.873128 1.558739 1.685259 1.748199 1.862259 1.558449 1.445657 1.542347 1.597635 1.472088 1.647051 1.446894 1.178601 1.536656 1.420699 1.482473 1.174020 1.252200 1.349882 1.526605 1.230438 1.321584 1.221840 1.239678 1.272269 1.150194 1.320220 1.327512 1.384824 1.415621 1.280958 1.311026 1.090240 1.778147 1.969255 1.476640 1.313749 1.663780 1.696614 1.582209 1.834830 1.955255 1.862486 1.747421 1.799875 1.735256 1.500878 1.932909 1.957832 1.942811 2.448039 1.421627 1.230599 1.152976 1.750689 1.983966 1.415712 1.180030 1.211664 1.392082 1.510964 1.390479 1.256212 1.258534 1.441780 1.581719 1.323582 1.184202 1.429791 1.330221 1.421405 1.515990 1.612299 1.445290 1.291837 1.394092 1.452174 1.692859 1.166720 1.506678 1.398168 1.305840 1.402163 1.643786 1.745325 1.286011 1.305748 1.560521 1.405554 1.409140 1.466083 1.368745 1.314723 1.810258 1.506388 1.771757 1.514312 1.626681 2.029304 1.743141 1.875621 2.071633 1.697358 1.804761 1.543784 1.858630 1.541656 2.333619 1.790755 2.158169 2.263309 2.181797 1.945290 2.294180 2.073342 2.331081 2.156193 2.111229 2.631030 2.702642 2.035538 2.234433 2.332845 2.480288 2.161273 2.880593 2.604801 2.138781 2.439172 2.194113 2.270765 3.162752 2.535055 2.756842 2.567497 2.254442 2.311109 2.050568 2.113159 2.292562 2.125617 2.181560 2.324403 2.280896 2.262102 2.421565 2.380342 2.627201 2.438827 2.593971 2.666292 2.837205 2.747132 2.676348 2.800848 2.766831 2.877515 2.853093 3.028884 2.739487 2.759718 2.743737 2.832285 2.759308 2.775626 2.832167 2.522657 2.854299 2.905783 2.755188 2.681824 2.680389 2.699855 2.826604 2.766925 2.707519 2.892620 2.825126 2.691245 2.801386 2.962622 3.120310 3.057247 3.246075 3.420919 3.962285 3.791447 3.717076 3.737741 4.140059 13.836849 13.880135 13.866524 29.785617 57.407143 57.405110 57.403603 57.410244 57.410130 57.399678 57.404195 57.397927 57.403683 57.397871 57.375527 57.384017 57.388700 57.390553 80.071922 80.072345 80.070317 80.070058 80.070667 80.068826 495.303877 1.263264113171D+03 PT6284.600S 2018-01-16T22:55:01.000+01:00 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 37 S N N N N N N 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 0.356679 -0.181886 -0.042233 -0.067273 -0.077908 -0.568483 -0.014009 -0.356740 0.155347 -0.359201 0.074227 -0.234547 -0.343440 -0.688137 -0.055640 -0.836475 0.198737 -0.286175 -0.182015 -0.363931 -0.182552 0.242577 0.212742 0.229321 0.217002 0.269975 0.219049 0.228983 0.213686 0.304268 0.289218 0.318624 0.317658 0.279072 0.239472 0.240447 0.233562 0.00000 -13.99923 -13.99546 -10.01261 -9.98037 -9.97728 -9.96546 -9.95209 -9.94619 -9.93472 -9.93420 -9.92337 -9.92212 -9.91602 -9.91187 -9.90872 -9.89688 -7.69397 -5.71710 -5.71169 -5.70395 -0.95528 -0.91733 -0.86347 -0.84108 -0.83069 -0.81327 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S 0.74110 1.22726 0.97899 1.00641 1.09088 0.86327 1.79102 1.79821 1.80476 0.21190 0.21087 0.20993 0.60606 0.69717 0.77937 0.36211 0.57886 0.75848 1.15921 0.83097 0.82964 0.71283 0.99447 1.00298 1.08682 0.12712 0.11544 0.31451 1.15985 0.83023 0.89214 0.77093 0.96100 0.98643 0.94838 0.04097 0.17486 0.28266 1.15964 0.83045 0.87622 0.72685 1.02379 0.94943 0.98600 0.16017 0.05076 0.30209 1.15960 0.83049 0.86709 0.74222 1.06325 0.98162 0.92393 0.23763 0.08149 0.20284 1.15905 0.83137 0.82114 0.72433 1.02594 0.99243 1.13902 0.22128 0.24277 0.43541 1.15979 0.83028 0.89249 0.74455 0.92715 0.83227 1.15560 -0.06630 0.26035 0.29397 1.17432 0.81426 0.73629 0.64194 0.77775 0.95170 0.90717 0.04856 0.15329 0.14261 1.17429 0.81405 0.76881 0.25565 0.86274 0.87261 0.85713 0.06211 -0.01490 0.18242 1.17430 0.81430 0.72720 0.60233 0.86022 0.91345 0.88419 0.06179 0.17703 0.14092 1.17420 0.81397 0.75121 0.37700 0.90856 0.85752 0.87457 -0.13432 0.09638 0.19549 1.17440 0.81418 0.77757 0.43642 0.88851 0.86926 0.81169 0.12928 0.14841 0.19133 1.17442 0.81393 0.74790 0.69247 0.88770 0.86546 0.79999 0.09274 0.08128 0.16541 1.17425 0.81439 0.72416 0.68650 0.87493 0.91913 0.91099 0.14691 0.21994 0.20645 1.17442 0.81431 0.78117 0.23887 0.86382 0.84980 0.81581 0.28626 0.03955 0.18205 1.17431 0.81410 0.71613 0.87249 0.86868 0.85540 0.93305 0.14425 0.17860 0.24208 1.17446 0.81405 0.77049 0.34042 0.86081 0.76715 0.91760 -0.07003 0.19808 0.00384 1.17439 0.81405 0.75606 0.53280 0.93997 0.76625 0.90876 0.16649 0.23507 -0.00002 1.17444 0.81415 0.76097 0.50233 0.90500 0.74622 0.94451 -0.02959 0.21763 0.14504 1.17444 0.81418 0.77020 0.49304 0.91395 0.76378 0.90041 0.16106 0.21988 0.14484 1.17441 0.81418 0.75690 0.50976 0.91675 0.76981 0.92356 0.05493 0.22583 0.02999 0.51001 0.25193 0.51328 0.27738 0.51205 0.25323 0.51317 0.27546 0.51243 0.22206 0.51004 0.27451 0.51007 0.26309 0.51043 0.28013 0.50604 0.19988 0.49961 0.20269 0.48929 0.18233 0.48939 0.18227 0.51067 0.21613 0.51510 0.24880 0.51649 0.24373 0.51368 0.25653 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 37 S N N N N N N 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 0.283331 -0.173985 -0.047450 -0.065403 -0.090159 -0.592739 -0.030160 -0.347879 0.165093 -0.355722 0.085415 -0.241048 -0.321299 -0.677666 -0.046071 -0.799101 0.223141 -0.293818 -0.180704 -0.355770 -0.176117 0.238056 0.209346 0.234729 0.211364 0.265510 0.215449 0.226847 0.209441 0.294078 0.297694 0.328384 0.328341 0.273209 0.236099 0.239776 0.229788 0.00000 -1.45018866e+00 -1.18072600e+00 1.66403171e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6860 -3.0011 4.2295 6.3626 -104.2722 -125.4771 -132.4460 -6.9119 9.2032 1.7341 16.4596 -4.7454 -11.7142 -6.9119 9.2032 1.7341 -74.7728 -83.6342 140.7765 -34.5665 35.7807 97.9867 4.0687 -29.9090 63.0740 5.0991 -9524.7657 -1053.6433 -1029.7332 228.3492 407.7581 215.1516 163.0207 104.0494 225.5519 -1934.4685 -1930.7306 -382.3518 76.4551 -4.5436 86.9742 0 -1268.4511181 8.694E-9 6.37E-6 12.2373034,-3.5280758,-8.7092275,-5.1388318,6.8423853,1.2892368 C01 [X(C14H16N6S1)] -1.4501887 -1.180726 1.6640317 @ -0.000009856 0.000004533 -0.000000826 -0.000001119 -0.000004090 0.000023131 0.000001490 -0.000000264 0.000004383 0.000003448 -0.000008071 0.000005645 -0.000000889 -0.000014176 0.000003784 0.000004293 -0.000013304 0.000001016 -0.000005992 0.000010704 0.000003037 -0.000004308 -0.000005586 -0.000003002 -0.000005480 0.000007844 -0.000009078 0.000000244 -0.000002200 0.000004148 -0.000012899 -0.000002746 0.000003291 0.000008815 0.000006571 -0.000008302 0.000019374 0.000023916 -0.000008408 -0.000002207 -0.000007066 -0.000000621 -0.000007603 0.000015648 -0.000012041 -0.000000022 -0.000002482 0.000004336 0.000010391 0.000005807 -0.000003446 -0.000001858 -0.000009254 -0.000005124 0.000005172 0.000001400 0.000000051 -0.000003832 0.000004545 -0.000005815 -0.000001833 -0.000000832 -0.000000727 0.000000951 -0.000003680 0.000002904 0.000002127 -0.000003397 0.000000879 -0.000000666 -0.000000981 0.000003535 0.000000440 0.000000442 0.000002043 -0.000004570 -0.000001651 0.000011515 0.000003820 -0.000004598 0.000002489 -0.000000211 -0.000002480 0.000002164 0.000000233 -0.000004917 0.000003268 0.000000114 0.000004576 -0.000004559 -0.000003537 0.000008443 0.000001328 0.000003151 -0.000003666 -0.000005410 0.000000307 -0.000001440 -0.000006528 0.000001192 0.000001552 -0.000003472 0.000000906 -0.000003156 -0.000002892 0.000000550 0.000003973 -0.000000273 -0.000000138 0.000000083 -0.000002426 284.2549999999998 AuxInfo=1/0/N:14,10,19,21,18,20,8,16,12,17,11,9,13,15,6,7,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:37SNN2N2N2NN2CC3CC3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s4;s8;s3s9;s2s3;s1s5s11;s10;s4s5s6;s1;s7s16;s17;s18;s7;s19s20;s8;s8;s10;s10;s12;s14;s14;s14;s16;s16;s6;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000242656 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H16N6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2549999999998 0 1 AuxInfo=1/0/N:14,10,19,21,18,20,8,16,12,17,11,9,13,15,6,7,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:37SNN2N2N2NN2CC3CC3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s4;s8;s3s9;s2s3;s1s5s11;s10;s4s5s6;s1;s7s16;s17;s18;s7;s19s20;s8;s8;s10;s10;s12;s14;s14;s14;s16;s16;s6;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6537.inp" -scrdir="/scratch/" chk=000242656-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 000242656 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 32 14 14 14 14 14 14 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 31.9720718 14.0030740 14.0030740 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 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 2 2 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 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| 0.000102 0.000035 0.083494 0.028318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.817560e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1683.2363819264 250 580 250 79 79 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 37 37 37 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 0 284.2549999999998 AuxInfo=1/0/N:14,10,19,21,18,20,8,16,12,17,11,9,13,15,6,7,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:37SNN2N2N2NN2CC3CC3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s4;s8;s3s9;s2s3;s1s5s11;s10;s4s5s6;s1;s7s16;s17;s18;s7;s19s20;s8;s8;s10;s10;s12;s14;s14;s14;s16;s16;s6;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041614 0.000000 3.329494 2.303304 0.000000 4.682984 2.470974 3.648822 0.000000 2.770548 4.085291 3.769543 2.463726 0.000000 5.107757 4.801167 5.493815 2.348676 2.342679 0.000000 3.725763 8.392708 6.895078 7.392486 5.021689 6.734584 0.000000 6.486600 1.473283 3.722997 3.089983 5.218956 5.373260 9.759378 0.000000 4.104181 1.394297 2.337083 1.358340 2.712997 3.533698 7.267239 2.553203 0.000000 7.162237 2.514761 4.532738 3.686812 5.817379 5.772007 10.552207 1.546318 3.360158 0.000000 2.799924 2.250357 1.408521 2.495407 2.399748 4.110527 6.209561 3.686999 1.432405 4.466855 0.000000 4.614941 1.410216 1.342421 3.570664 4.500247 5.761380 8.135209 2.591536 2.241719 3.472196 2.169340 0.000000 1.816275 3.568175 2.598890 2.866795 1.356844 3.590741 4.942916 4.926235 2.413589 5.614368 1.418721 3.576311 0.000000 8.669010 3.872346 5.992235 4.857870 7.161935 6.768752 11.984905 2.552853 4.741552 1.542901 5.940385 4.837947 7.071573 0.000000 4.055724 3.614814 4.116012 1.371696 1.384573 1.378368 6.310586 4.435364 2.263556 4.970991 2.733163 4.443089 2.363813 6.167016 0.000000 1.910484 6.437334 5.091886 5.379800 2.959188 4.919851 2.447986 7.789643 5.253387 8.384347 4.233366 6.289599 2.871616 9.841837 4.322151 0.000000 2.857388 7.189106 5.898146 6.047075 3.680514 5.386115 1.370987 8.514526 6.002572 9.297650 5.049643 7.070332 3.731986 10.703560 4.946581 1.508953 0.000000 3.528395 6.942739 6.001195 5.602256 3.488207 4.796367 2.445829 8.152930 5.733265 9.062270 5.026076 7.015749 3.809679 10.368693 4.509341 2.554008 1.420644 0.000000 4.774806 8.025956 7.119932 6.718594 4.798097 5.836886 2.839332 9.182131 6.878984 10.199077 6.225906 8.093264 5.113421 11.446566 5.680569 3.835172 2.439480 1.410316 0.000000 4.867335 9.260837 7.839774 8.221307 5.952338 7.463438 1.365532 10.587530 8.151706 11.494453 7.164278 9.033781 5.951568 12.881161 7.143794 3.704896 2.343853 2.769117 2.428257 0.000000 5.346949 9.146137 7.983882 7.979999 5.911976 7.128601 2.447267 10.376272 8.032540 11.385339 7.219778 9.060652 6.072472 12.685744 6.927993 4.293752 2.785530 2.434620 1.415366 1.412886 0.000000 6.777227 2.091657 4.352159 2.813034 5.143018 4.902438 9.782023 1.105041 2.716597 2.183915 4.032271 3.382882 5.096471 2.797040 4.163852 7.895268 8.490255 7.960325 8.907617 10.521866 10.176979 0.000000 7.065950 2.099239 4.028069 4.077856 6.080910 6.374205 10.364328 1.105996 3.384061 2.193126 4.309253 2.742118 5.640199 2.799995 5.395462 8.507401 9.170701 8.800508 9.759418 11.145215 10.916966 1.788646 0.000000 6.830415 2.747720 4.640897 3.152728 5.234944 4.993269 10.107259 2.169629 3.126160 1.105815 4.280993 3.831104 5.222069 2.185927 4.317541 7.858649 8.826250 8.613898 9.800349 11.085784 10.999575 2.512540 3.093660 0.000000 7.109697 2.755797 4.337352 4.313200 6.150194 6.435250 10.666468 2.178526 3.717024 1.107042 4.538262 3.282495 5.746742 2.187288 5.506703 8.463853 9.477076 9.393400 10.580811 11.676334 11.687466 3.093481 2.542257 1.779380 0.000000 5.482920 2.186653 2.157741 4.564458 5.584390 6.811070 9.009952 2.896947 3.277713 3.682613 3.229083 1.088424 4.614715 4.872389 5.511915 7.242230 8.010690 7.984917 9.015081 9.889107 9.935205 3.819575 2.649676 4.287408 3.296396 0.000000 8.937523 4.189669 6.446399 4.731725 7.154487 6.442935 12.055160 2.817373 4.877887 2.199108 6.207812 5.344557 7.239700 1.106068 6.020218 9.974869 10.735515 10.269487 11.279591 12.880007 12.576043 2.608198 3.160698 2.547595 3.112502 5.506124 0.000000 9.259485 4.698266 6.690099 5.528596 7.748138 7.282050 12.612393 3.516631 5.474854 2.194363 6.625041 5.596943 7.695313 1.104284 6.758508 10.377647 11.335208 11.075551 12.209485 13.570359 13.437132 3.808127 3.816239 2.532084 2.531647 5.617538 1.784721 0.000000 9.158033 4.197228 6.233863 5.578691 7.855752 7.622953 12.533725 2.824618 5.280760 2.202654 6.392320 4.966951 7.632443 1.106489 6.929818 10.464962 11.282840 10.937397 11.969298 13.397303 13.187235 3.172823 2.618841 3.113779 2.555371 4.773627 1.788039 1.784906 0.000000 2.435589 7.197576 5.688500 6.267911 3.893238 5.817433 2.515934 8.572093 6.074752 9.061314 4.979093 6.935812 3.697723 10.548570 5.239975 1.099377 2.152075 3.447249 4.585036 3.876219 4.762699 8.764610 9.282473 8.519116 9.039281 7.832163 10.753794 11.017138 11.177239 0.000000 2.437304 6.157385 5.167530 4.764719 2.332807 4.017282 3.287548 7.410081 4.871324 7.894347 4.092138 6.233405 2.690380 9.304038 3.587998 1.102126 2.178559 2.788487 4.148208 4.440990 4.833478 7.441418 8.231471 7.258634 8.054910 7.251796 9.376609 9.789159 10.013084 1.822075 0.000000 6.037633 4.959313 6.033437 2.523881 3.269753 1.015796 7.727247 5.250637 3.860088 5.554447 4.713502 6.091922 4.423706 6.353774 2.072310 5.933201 6.379074 5.714097 6.667967 8.411066 7.997894 4.639230 6.262879 4.756102 6.341498 7.086272 5.895795 6.838825 7.243430 6.823804 5.025179 0.000000 5.109436 5.666877 6.076179 3.271456 2.508369 1.015532 6.209145 6.340713 4.335649 6.728301 4.668031 6.509985 3.861635 7.755730 2.074349 4.541654 4.913920 4.347688 5.356417 6.905741 6.590979 5.900767 7.332864 5.919275 7.337716 7.583420 7.442112 8.233132 8.621425 5.395578 3.575320 1.772267 0.000000 3.441930 6.100336 5.452699 4.590339 2.638174 3.767785 3.418596 7.232860 4.848694 8.130525 4.338120 6.340073 3.186254 9.390801 3.497085 2.756188 2.174011 1.094716 2.195693 3.862620 3.442978 6.975110 7.927317 7.661372 8.535003 7.350474 9.244482 10.101192 9.986418 3.803736 2.642555 4.662849 3.415144 0.000000 5.526315 8.147484 7.496873 6.764680 5.144984 5.831623 3.934838 9.185755 7.035079 10.270101 6.567681 8.338400 5.577222 11.420787 5.800621 4.730171 3.439327 2.180648 1.095506 3.430196 2.186273 8.793521 9.738304 9.898023 10.748583 9.251857 11.159046 12.226502 11.924976 5.567333 4.896680 6.547442 5.401926 2.544789 0.000000 5.666557 10.228317 8.687621 9.272546 6.977786 8.530365 2.089268 11.582494 9.151861 12.482111 8.101173 9.918275 6.906688 13.890679 8.201296 4.537224 3.316337 3.864848 3.433184 1.096367 2.187703 11.555428 12.113598 12.085048 12.616909 10.732254 13.921151 14.571198 14.390861 4.495379 5.334306 9.485028 7.950865 4.957655 4.355152 0.000000 6.393644 10.043538 8.920069 8.889674 6.918074 8.004492 3.425269 11.237091 8.963132 12.304056 8.190085 9.963046 7.093767 13.567455 7.865495 5.387037 3.879488 3.438822 2.194620 2.180487 1.094707 10.990953 11.737413 11.945695 12.637296 10.808973 13.417244 14.351107 14.041546 5.823561 5.914810 8.825554 7.460574 4.370885 2.542690 2.526806 0.000000 C14H16N6S 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 0 284.2549999999998 AuxInfo=1/0/N:14,10,19,21,18,20,8,16,12,17,11,9,13,15,6,7,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:37SNN2N2N2NN2CC3CC3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s4;s8;s3s9;s2s3;s1s5s11;s10;s4s5s6;s1;s7s16;s17;s18;s7;s19s20;s8;s8;s10;s10;s12;s14;s14;s14;s16;s16;s6;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7110228 0.1230022 0.1138015 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= 13203 NPrTT= 66918 LenC2= 10882 LenP2D= 33878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.32D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1268.13497644976 -1268.17092750026 -0.035951050496 -1268.39337580415 -0.222448303891 -1268.39581290362 -0.002437099467 -1268.44763135046 -0.051818446839 -1268.45044740991 -0.002816059457 -1268.45097193889 -0.000524528980 -1268.45101089319 -0.000038954301 -1268.45101721288 -0.000006319684 -1268.45111227825 -0.000095065370 -1268.45111232211 -0.000000043861 -1268.45111251317 -0.000000191059 -1268.45111269887 -0.000000185698 -1268.45111271482 -0.000000015950 -1268.45111271609 -0.000000001276 -1268.45111271624 -0.000000000149 -1268.45111271627 -0.000000000033 -1268.45111272 17 1.263264132518e+03 -6.338002159956e+03 2.123050532796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128622. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 6.16D+02 1.59D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.81D+02 1.96D+00. 111 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 8.63D-01 7.03D-02. 111 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 6.35D-04 1.99D-03. 84 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.13D-07 2.26D-05. 15 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.30D-11 3.84D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.24D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 546 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.513 1.139 201.173 11.810 2.705 138.488 526.462 16.302 442.948 48.609 10.934 257.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2970.600S 2018-01-16T23:07:36.000+01:00 -88.09325 -14.06457 -14.02002 -14.00481 -14.00336 -13.99923 -13.99546 -10.01261 -9.98038 -9.97728 -9.96546 -9.95209 -9.94619 -9.93471 -9.93421 -9.92336 -9.92212 -9.91602 -9.91186 -9.90872 -9.89688 -7.69397 -5.71710 -5.71168 -5.70395 -0.95528 -0.91733 -0.86347 -0.84108 -0.83069 -0.81327 -0.73520 -0.72881 -0.72210 -0.70389 -0.67843 -0.64751 -0.62322 -0.59023 -0.58917 -0.56905 -0.55657 -0.54334 -0.53522 -0.50452 -0.49043 -0.46553 -0.46020 -0.44318 -0.43820 -0.43427 -0.42397 -0.41841 -0.41266 -0.39849 -0.39287 -0.38794 -0.37921 -0.36391 -0.35852 -0.35473 -0.35070 -0.33763 -0.33405 -0.32220 -0.32027 -0.30888 -0.30275 -0.29316 -0.27369 -0.27053 -0.25636 -0.23696 -0.23414 -0.22911 -0.20967 -0.20501 -0.20053 -0.18481 -0.06769 -0.06077 -0.05395 -0.03077 -0.00327 0.01435 0.03411 0.06019 0.07260 0.07898 0.08672 0.09647 0.10066 0.10238 0.10568 0.10909 0.11591 0.12447 0.12635 0.13150 0.13753 0.15150 0.15731 0.16145 0.16745 0.17101 0.17509 0.17713 0.17969 0.18311 0.19494 0.20169 0.21352 0.21770 0.22609 0.22930 0.23910 0.24457 0.25322 0.25479 0.26048 0.26241 0.26469 0.26883 0.27617 0.28568 0.28763 0.29596 0.30323 0.30808 0.31796 0.32560 0.32886 0.33438 0.33584 0.34005 0.34411 0.34753 0.35646 0.35910 0.36221 0.36809 0.37636 0.38873 0.39165 0.39414 0.39647 0.40342 0.40955 0.41561 0.42492 0.43032 0.44002 0.44348 0.45337 0.46428 0.46771 0.48298 0.48906 0.50038 0.51670 0.54032 0.54538 0.55593 0.56380 0.56503 0.57630 0.58471 0.59368 0.59835 0.62130 0.63294 0.63377 0.64875 0.65391 0.66324 0.67522 0.68507 0.71052 0.71504 0.73296 0.74301 0.75747 0.77399 0.79162 0.80781 0.83083 0.85038 0.85148 0.86770 0.88299 0.88837 0.90193 0.92516 0.93233 0.93637 0.95547 0.95787 0.97679 0.99327 1.01039 1.02149 1.03213 1.05664 1.07571 1.08129 1.10253 1.10602 1.11788 1.13748 1.15144 1.17484 1.18862 1.20185 1.20379 1.24150 1.30278 1.31350 1.35589 1.36524 1.40781 1.43544 1.46063 1.47422 1.49283 1.54831 5.13999 5.15339 5.27588 7.48715 22.32920 22.35948 22.43960 22.48595 22.49336 22.49599 22.54350 22.58081 22.60527 22.62175 22.64230 22.64652 22.72562 22.73827 31.45337 31.48714 31.53075 31.53365 31.54839 31.56726 191.74455 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 37 S N N N N N N 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 0.283366 -0.174093 -0.047473 -0.065368 -0.090003 -0.592751 -0.030218 -0.347651 0.165193 -0.355832 0.085522 -0.241032 -0.321442 -0.677589 -0.046240 -0.799123 0.223221 -0.293885 -0.180636 -0.355684 -0.176152 0.238001 0.209283 0.234718 0.211369 0.265492 0.215421 0.226843 0.209417 0.294069 0.297692 0.328383 0.328339 0.273220 0.236053 0.239778 0.229791 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 21 S N N N N N N C C C C C C C C C C C C C C 0.283366 -0.174093 -0.047473 -0.065368 -0.090003 0.063971 -0.030218 0.099632 0.165193 0.090255 0.085522 0.024460 -0.321442 -0.025907 -0.046240 -0.207362 0.223221 -0.020665 0.055418 -0.115906 0.053639 0.00000 1.40743238e+00 1.98790596e+00 5.77576397e-01 3.23512639e+02 1.13927010e+00 2.01173437e+02 1.18101970e+01 2.70531780e+00 1.38488301e+02 -13.8910 -4.6394 -4.0865 -0.0001 0.0006 0.0018 12.8904 15.7278 29.3600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8479 15.4147 29.2928 35.7859 45.0330 64.6528 108.4360 124.1083 126.3000 165.7355 175.6718 207.3445 220.4328 224.4175 260.0525 289.0770 315.7918 341.0559 348.9543 398.9763 403.7187 410.4067 435.9770 470.8104 507.6842 509.0207 552.2886 571.6166 590.1470 620.2029 633.0450 644.5590 647.2757 712.6250 729.7372 748.8150 754.9264 779.2253 793.4401 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