Gaussian 09 GINC-KIMIK2021 CBGUSER 000178486 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2296999999998 0 1 AuxInfo=1/0/N:16,20,15,17,12,19,13,18,8,14,9,11,10,7,6,5,4,2,3,1/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.1,19.1/rA:34SO1O1NN2N2N2C3C3C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s5s8;s1s4s5;s6s9;s8;s12;s7s11s13;s4;s13;s1;s6;s7s18;s18;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5829.inp" -scrdir="/scratch/" chk=000178486.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178486 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 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 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 0 0 2 2 2 2 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 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 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 11 12 12 13 13 15 15 15 16 16 16 17 17 17 18 18 19 20 20 20 2 3 10 17 8 10 15 9 10 11 18 14 19 9 12 11 14 13 21 14 16 22 23 24 25 26 27 28 29 30 19 20 31 32 33 34 1.4595 1.46 1.7502 1.7835 1.3708 1.3669 1.4449 1.3774 1.314 1.3508 1.3444 1.3448 1.3501 1.3905 1.3926 1.4082 1.4054 1.4021 1.0842 1.3945 1.4984 1.0928 1.0911 1.0928 1.0952 1.0954 1.0951 1.0916 1.0921 1.0915 1.375 1.4884 1.0839 1.0951 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 10 8 8 10 9 11 14 4 4 9 5 5 8 1 1 4 6 6 9 8 8 13 12 12 14 7 7 11 4 4 4 22 22 23 13 13 13 25 25 26 1 1 1 28 28 29 6 6 19 7 7 18 18 18 18 32 32 33 1 1 1 1 1 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 10 17 10 17 17 10 15 15 10 18 19 9 12 12 8 11 11 4 5 5 9 14 14 13 21 21 14 16 16 11 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 19 20 20 18 31 31 32 33 34 33 34 34 120.3496 107.0683 108.1356 108.0794 107.696 104.4153 107.7417 126.0584 126.1999 105.1034 115.9718 117.6371 104.5498 132.3683 123.0819 110.6877 130.6531 118.6592 124.9808 123.1018 111.9174 116.7878 123.0891 120.123 116.7686 121.7194 121.5119 122.547 117.6495 119.8035 119.3395 121.8404 118.8201 108.5102 110.6598 108.3974 109.1971 110.6874 109.3826 110.3259 112.0598 110.3225 107.3874 109.2488 107.3851 108.9963 107.8871 109.0073 109.8904 111.1135 109.8768 121.7489 117.6298 120.6214 122.2136 115.4393 122.3471 111.0339 110.3806 110.3799 107.9512 107.9638 109.0511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 17 17 2 2 2 3 3 3 10 10 10 10 10 15 15 8 8 15 15 8 8 8 10 10 10 10 10 9 9 18 18 11 11 19 19 14 14 4 4 12 12 4 4 9 9 5 5 8 8 6 6 9 9 8 8 21 21 12 12 16 16 12 12 12 14 14 14 6 6 20 20 6 6 6 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 8 8 8 8 10 10 10 10 15 15 15 15 15 15 9 9 10 10 11 11 18 18 14 14 19 19 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 4 5 4 5 4 5 28 29 30 28 29 30 28 29 30 9 12 9 12 1 5 1 5 22 23 24 22 23 24 8 11 1 4 9 14 19 20 11 13 18 31 5 11 5 11 13 21 13 21 6 14 6 14 7 13 7 13 14 16 14 16 7 11 7 11 25 26 27 25 26 27 7 31 7 31 32 33 34 32 33 34 -65.4613 114.5219 65.5523 -114.4645 -179.9876 -0.0045 -174.7805 65.9316 -53.3463 53.721 -65.5669 175.1552 -61.0094 179.7027 60.4248 -0.0123 -179.992 179.9895 0.0098 -179.9996 0.0156 -0.0014 -179.9862 121.7117 1.9214 -118.0259 -58.2862 -178.0765 61.9762 0.0035 179.9514 -179.9967 -0.0116 179.9733 -0.0289 0.0181 -179.9883 -0.0006 179.9994 -0.0097 -179.9971 0.0056 -179.9494 179.9878 0.0328 179.9763 0.0028 -0.0003 -179.9739 0.0117 -179.9862 179.9563 -0.0416 0.0208 -179.9791 -179.9814 0.0187 -0.0242 179.9871 179.9494 -0.0393 -179.9848 0.0151 0.0036 -179.9965 119.5563 -0.0447 -119.6406 -60.4327 179.9662 60.3704 0.0008 179.9872 -179.9926 -0.0061 0.0098 -119.6681 119.7029 -179.9966 60.3255 -60.3035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 59114 LenC2= 10174 LenP2D= 32500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.78D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.00788 0.00919 0.01029 0.01095 0.01580 0.01638 0.01698 0.01717 0.02057 0.02068 0.02103 0.02109 0.02132 0.02150 0.02154 0.02174 0.02360 0.02382 0.02401 0.02413 0.06521 0.06741 0.07141 0.07272 0.07338 0.07449 0.07669 0.07709 0.08231 0.09156 0.12155 0.15173 0.15746 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16082 0.16748 0.17598 0.22980 0.23176 0.23399 0.23688 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25060 0.25159 0.25224 0.26097 0.29427 0.32970 0.33833 0.34198 0.34223 0.34232 0.34254 0.34282 0.34379 0.34490 0.34542 0.34606 0.34631 0.34702 0.35090 0.35480 0.35640 0.37535 0.39539 0.40766 0.41584 0.43449 0.45012 0.45285 0.46322 0.47240 0.48664 0.50534 0.50888 0.52025 0.54691 0.55674 0.56859 0.62906 0.91708 RFO step: Lambda=-1.47325602D-05. 1 2 3 0.00190795 0.00000285 0.00000000 0.00000176 0.00000062 0.00000062 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 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 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 3.08920 3.08933 3.55872 3.61669 2.65445 2.62909 2.78659 2.65965 2.51674 2.61067 2.55950 2.62199 2.54307 2.70050 2.68724 2.70557 2.74469 2.63935 2.06850 2.74958 2.85689 2.08435 2.07724 2.08418 2.08674 2.08388 2.08672 2.07319 2.07609 2.07315 2.72087 2.85318 2.07139 2.07909 2.08996 2.08996 2.07317 1.88123 1.91953 1.88154 1.91906 1.76265 1.83280 2.24619 2.20419 1.80702 2.04787 2.04672 1.84497 2.28496 2.15326 1.92734 2.27328 2.08257 2.11393 2.15661 2.01264 2.11474 2.12545 2.04299 2.07214 2.11810 2.09294 2.08244 2.12128 2.07947 2.08968 2.06053 2.13298 1.91734 1.90618 1.92002 1.90895 1.90015 1.91113 1.93524 1.94172 1.93531 1.90042 1.84785 1.90048 1.85888 1.81352 1.85903 1.97840 1.96057 1.97850 2.10759 2.06247 2.11313 2.14906 2.03849 2.09563 1.91120 1.94120 1.94117 1.89977 1.89975 1.86960 -1.12728 2.01388 1.13042 -2.01161 -3.14022 0.00093 -3.03161 1.15798 -0.93580 0.93699 -1.15661 3.03280 -1.04739 -3.14099 1.04841 0.00173 -3.14021 3.13944 -0.00250 3.13850 -0.00269 0.00067 -3.14052 2.13646 0.04276 -2.05525 -1.00979 -3.10349 1.08169 -0.00110 3.14132 -3.13882 0.00236 3.14115 0.00009 0.00013 -3.14142 0.00022 -3.14125 0.00000 3.14147 -0.00044 3.14043 3.14147 -0.00085 -3.14071 0.00158 0.00049 -3.14041 0.00014 3.14122 -3.14056 0.00052 -0.00028 3.14119 -3.14135 0.00012 0.00017 -3.14137 3.14108 -0.00046 3.14100 -0.00047 -0.00064 3.14107 2.11747 -0.00028 -2.11816 -1.02407 3.14137 1.02349 -0.00018 3.14153 3.14136 -0.00011 0.00021 -2.10022 2.10060 -3.14134 1.04142 -1.04095 0.00123 0.00126 -0.00159 -0.00009 0.00038 0.00003 -0.00025 0.00011 0.00037 0.00052 0.00024 -0.00013 0.00038 0.00027 0.00046 0.00027 0.00019 0.00004 0.00006 -0.00049 0.00036 0.00008 0.00029 0.00009 0.00008 0.00030 0.00008 0.00005 0.00025 0.00006 -0.00007 0.00013 0.00016 0.00019 0.00010 0.00010 0.00012 -0.00021 -0.00009 -0.00014 -0.00012 0.00050 0.00010 -0.00008 -0.00002 0.00021 -0.00002 0.00008 -0.00001 0.00023 -0.00021 -0.00012 0.00021 -0.00009 0.00017 0.00001 -0.00018 -0.00004 -0.00007 0.00011 0.00007 0.00016 -0.00022 0.00014 -0.00027 0.00013 0.00000 0.00000 -0.00001 -0.00002 -0.00012 0.00007 0.00005 -0.00001 0.00003 0.00009 -0.00007 0.00008 -0.00002 -0.00006 -0.00002 0.00022 -0.00005 0.00021 -0.00009 -0.00014 -0.00009 -0.00003 0.00015 -0.00012 0.00003 -0.00011 0.00008 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00001 0.00006 0.00003 -0.00003 -0.00006 0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00005 0.00008 0.00003 0.00006 -0.00001 0.00002 0.00002 0.00002 0.00005 0.00004 0.00007 0.00004 -0.00006 -0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00145 0.00145 -0.00019 0.00073 -0.00013 -0.00039 0.00003 -0.00004 -0.00053 -0.00010 -0.00024 -0.00019 -0.00019 -0.00042 -0.00024 -0.00031 -0.00070 0.00012 -0.00015 -0.00057 -0.00002 -0.00008 -0.00019 -0.00008 -0.00010 -0.00012 -0.00010 -0.00007 -0.00024 -0.00007 -0.00028 -0.00010 -0.00014 -0.00010 -0.00012 -0.00012 0.00062 -0.00030 -0.00002 -0.00027 0.00001 -0.00018 -0.00018 0.00001 0.00017 -0.00013 -0.00006 0.00001 0.00006 0.00001 -0.00007 -0.00003 0.00004 -0.00002 0.00000 -0.00028 0.00028 -0.00039 0.00011 0.00027 -0.00017 -0.00010 0.00027 0.00019 -0.00025 0.00006 -0.00001 0.00022 -0.00020 0.00007 0.00011 0.00006 -0.00020 0.00014 -0.00018 0.00003 0.00022 0.00004 -0.00037 0.00043 -0.00037 -0.00059 0.00006 -0.00065 0.00029 0.00044 0.00028 -0.00004 0.00024 -0.00020 -0.00002 -0.00007 0.00009 0.00024 -0.00007 -0.00007 -0.00016 -0.00016 0.00022 -0.00040 -0.00013 -0.00002 0.00025 -0.00019 0.00008 0.00051 0.00042 0.00037 -0.00031 -0.00040 -0.00045 0.00008 -0.00001 -0.00006 0.00014 0.00013 0.00003 0.00002 -0.00006 -0.00031 0.00004 -0.00021 0.00018 0.00031 0.00043 0.00005 0.00018 0.00030 -0.00023 -0.00016 0.00008 0.00034 -0.00004 0.00001 0.00001 0.00001 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0.00041 -0.00023 0.00009 0.00016 0.00003 -0.00031 -0.00017 -0.00004 -0.00105 -0.00009 -0.00104 -0.00008 0.00006 0.00017 0.00004 0.00015 0.00067 0.00127 -0.00051 0.00009 0.00017 0.00053 -0.00044 -0.00008 -0.00002 0.00027 -0.00013 0.00016 0.00040 0.00004 0.00011 -0.00024 -0.00054 -0.00008 0.00043 -0.00025 0.00021 0.00072 0.00011 -0.00002 0.00004 -0.00010 -0.00005 0.00017 -0.00026 0.00002 0.00024 -0.00019 3.09246 3.09265 3.55339 3.61737 2.65519 2.62873 2.78575 2.66000 2.51677 2.61154 2.55964 2.62167 2.54356 2.70067 2.68796 2.70588 2.74437 2.63954 2.06853 2.74797 2.85775 2.08446 2.07794 2.08434 2.08688 2.08462 2.08685 2.07322 2.07657 2.07321 2.72048 2.85335 2.07170 2.07955 2.09013 2.09013 2.07398 1.88003 1.91908 1.88089 1.91866 1.76474 1.83331 2.24573 2.20414 1.80793 2.04784 2.04694 1.84487 2.28577 2.15254 1.92673 2.27408 2.08237 2.11475 2.15651 2.01192 2.11414 2.12538 2.04367 2.07224 2.11898 2.09197 2.08305 2.11998 2.08015 2.08965 2.06103 2.13250 1.91694 1.90556 1.92025 1.90919 1.90048 1.91136 1.93578 1.94132 1.93579 1.89998 1.84812 1.90004 1.85950 1.81323 1.85953 1.97808 1.96057 1.97811 2.10755 2.06322 2.11242 2.14901 2.03796 2.09622 1.91157 1.94126 1.94123 1.89937 1.89936 1.86988 -1.12639 2.01278 1.13107 -2.01295 -3.13933 -0.00016 -3.03152 1.15829 -0.93513 0.93669 -1.15668 3.03308 -1.04782 -3.14120 1.04857 0.00029 3.14153 3.13928 -0.00267 3.14045 0.00110 0.00139 -3.13797 2.13796 0.04459 -2.05346 -1.00676 -3.10013 1.08501 0.00207 -3.13979 -3.14126 -0.00197 3.14155 -0.00014 0.00022 -3.14125 0.00025 -3.14156 -0.00017 3.14143 -0.00149 3.14034 3.14043 -0.00093 -3.14065 0.00175 0.00053 -3.14026 0.00081 -3.14069 -3.14107 0.00061 -0.00011 -3.14146 3.14139 0.00004 0.00015 -3.14110 3.14095 -0.00030 3.14139 -0.00043 -0.00053 3.14083 2.11694 -0.00035 -2.11773 -1.02432 3.14158 1.02420 -0.00007 3.14151 3.14140 -0.00021 0.00016 -2.10005 2.10033 -3.14131 1.04166 -1.04114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001587 0.000221 0.008919 0.001907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.350669e-05 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 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 11 12 12 13 13 15 15 15 16 16 16 17 17 17 18 18 19 20 20 20 2 3 10 17 8 10 15 9 10 11 18 14 19 9 12 11 14 13 21 14 16 22 23 24 25 26 27 28 29 30 19 20 31 32 33 34 1.6347 1.6348 1.8832 1.9139 1.4047 1.3913 1.4746 1.4074 1.3318 1.3815 1.3544 1.3875 1.3457 1.429 1.422 1.4317 1.4524 1.3967 1.0946 1.455 1.5118 1.103 1.0992 1.1029 1.1043 1.1027 1.1042 1.0971 1.0986 1.0971 1.4398 1.5098 1.0961 1.1002 1.106 1.106 -DE/DX = 0.0012|-DE/DX = 0.0013|-DE/DX = -0.0016|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 10 8 8 10 9 11 14 4 4 9 5 5 8 1 1 4 6 6 9 8 8 13 12 12 14 7 7 11 4 4 4 22 22 23 13 13 13 25 25 26 1 1 1 28 28 29 6 6 19 7 7 18 18 18 18 32 32 33 1 1 1 1 1 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 10 17 10 17 17 10 15 15 10 18 19 9 12 12 8 11 11 4 5 5 9 14 14 13 21 21 14 16 16 11 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 19 20 20 18 31 31 32 33 34 33 34 34 118.7841 107.7868 109.9807 107.8043 109.9543 100.9924 105.012 128.6971 126.2905 103.5347 117.3345 117.2686 105.7088 130.9187 123.3726 110.4286 130.2491 119.3222 121.1195 123.5648 115.3157 121.1659 121.7792 117.0548 118.7249 121.3584 119.9167 119.3149 121.5403 119.1448 119.7298 118.0597 122.2105 109.8554 109.2163 110.0093 109.375 108.8705 109.4995 110.8813 111.2522 110.8854 108.8859 105.874 108.8895 106.5062 103.9072 106.5146 113.3542 112.3322 113.3597 120.7559 118.1706 121.0736 123.1321 116.7971 120.0708 109.5037 111.2226 111.2209 108.8487 108.8479 107.1201 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 17 17 2 2 2 3 3 3 10 10 10 10 10 15 15 8 8 15 15 8 8 8 10 10 10 10 10 9 9 18 18 11 11 19 19 14 14 4 4 12 12 4 4 9 9 5 5 8 8 6 6 9 9 8 8 21 21 12 12 16 16 12 12 12 14 14 14 6 6 20 20 6 6 6 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 8 8 8 8 10 10 10 10 15 15 15 15 15 15 9 9 10 10 11 11 18 18 14 14 19 19 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 4 5 4 5 4 5 28 29 30 28 29 30 28 29 30 9 12 9 12 1 5 1 5 22 23 24 22 23 24 8 11 1 4 9 14 19 20 11 13 18 31 5 11 5 11 13 21 13 21 6 14 6 14 7 13 7 13 14 16 14 16 7 11 7 11 25 26 27 25 26 27 7 31 7 31 32 33 34 32 33 -64.5883 115.3866 64.7685 -115.2566 -179.9214 0.0535 -173.6983 66.3472 -53.6175 53.6857 -66.2688 173.7665 -60.0112 -179.9657 60.0695 0.0989 180.0793 179.8764 -0.1432 179.823 -0.1538 0.0384 -179.9384 122.4102 2.45 -117.7573 -57.8565 -177.8166 61.976 -0.0629 -180.0156 -179.841 0.1352 179.9745 0.0051 0.0074 -179.9899 0.0127 -179.9806 -0.0003 179.993 -0.0249 179.9337 179.9928 -0.0486 -179.9495 0.0904 0.0279 -179.9322 0.0081 -180.0212 -179.9411 0.0296 -0.0158 -180.0228 180.0137 0.0066 0.0099 -179.9872 179.9706 -0.0265 179.966 -0.0271 -0.0369 179.9701 121.3222 -0.0159 -121.3614 -58.6749 179.987 58.6415 -0.0104 179.9964 179.9868 -0.0063 0.0119 -120.3337 120.3554 -179.9854 59.669 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2296999999998 AuxInfo=1/0/N:16,20,15,17,12,19,13,18,8,14,9,11,10,7,6,5,4,2,3,1/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.1,19.1/rA:34SO1O1NN2N2N2C3C3C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s5s8;s1s4s5;s6s9;s8;s12;s7s11s13;s4;s13;s1;s6;s7s18;s18;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459509 0.000000 1.460024 2.532831 0.000000 2.770375 3.267741 3.288792 0.000000 2.702224 3.580700 3.596591 2.221753 0.000000 5.597588 6.389335 6.407134 4.525700 2.918768 0.000000 7.496019 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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 0.74090 1.22757 0.97504 1.00603 1.14058 0.47339 1.79879 1.80056 1.80064 0.20861 0.20812 0.20710 0.73247 0.75986 0.76034 0.41199 0.47943 0.20208 1.13255 0.85908 0.95428 1.03143 1.18291 1.22174 0.99680 0.43256 0.47428 0.29754 1.13256 0.85908 0.95452 1.03087 1.17564 1.22548 0.99961 0.42871 0.47546 0.30007 1.15911 0.83099 0.83071 0.67827 0.99585 0.99022 1.13862 0.05222 0.04269 0.39998 1.15969 0.83031 0.88090 0.75416 0.90904 1.16463 0.87453 -0.16090 0.24364 0.28074 1.15978 0.83018 0.89510 0.75819 1.05028 1.06420 0.81350 0.04677 0.08629 0.25613 1.15971 0.83028 0.88753 0.74474 1.05599 1.07991 0.80203 0.07687 0.03799 0.27230 1.17422 0.81377 0.76615 0.23562 0.83046 0.98109 0.83981 -0.06776 -0.14259 0.19716 1.17417 0.81373 0.75804 0.38082 0.92377 0.88325 0.85682 -0.00945 0.19609 0.21487 1.17411 0.81398 0.77381 0.40229 0.92113 0.83883 0.91271 -0.07884 0.15218 0.21638 1.17424 0.81366 0.76850 0.36124 0.95180 0.89899 0.78995 0.01903 0.12915 0.21271 1.17428 0.81398 0.74475 0.55815 0.91796 0.93741 0.80000 0.24392 0.21568 0.24797 1.17435 0.81379 0.75964 0.38901 0.92563 0.92533 0.75204 -0.27179 -0.23500 0.19350 1.17418 0.81374 0.76510 0.33120 0.88803 0.95428 0.82342 0.12667 0.05837 0.21383 1.17415 0.81433 0.73399 0.72521 0.89896 0.84368 0.99143 0.14008 0.10957 0.21714 1.17414 0.81427 0.72516 0.71794 0.92542 0.89109 0.93980 0.19251 0.19601 0.24262 1.17413 0.81420 0.73568 0.75767 0.98201 0.80383 0.98988 0.19636 0.09003 0.21813 1.17436 0.81404 0.77603 0.30480 0.89177 0.95075 0.75088 -0.03922 -0.07861 0.21268 1.17432 0.81407 0.76771 0.48937 0.97808 0.88142 0.77248 0.22774 0.13701 0.21103 1.17414 0.81428 0.72617 0.71717 0.95054 0.88263 0.92917 0.23766 0.16066 0.19976 0.51832 0.22572 0.50992 0.21251 0.51555 0.24881 0.51000 0.21200 0.50995 0.24427 0.51683 0.26471 0.51000 0.24419 0.50101 0.21707 0.50135 0.22063 0.50108 0.21709 0.52056 0.21491 0.50864 0.22861 0.51063 0.25780 0.51068 0.25773 3.5000 -0.9363 0.0174 3.6232 -139.3379 -102.6458 -131.1681 4.1410 -0.0261 -0.0443 -14.9539 21.7381 -6.7842 4.1410 -0.0261 -0.0443 241.6542 -28.0048 0.0337 -0.1096 58.4670 -0.2020 62.4956 -4.7607 0.0227 0.1890 -7052.9291 -2185.9740 -275.6645 128.8196 2.1271 44.1744 -0.3226 -0.1638 0.3193 -1194.2456 -1258.8660 -440.0225 -1.1090 0.1329 35.3353 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 0 276.2296999999998 AuxInfo=1/0/N:16,20,15,17,12,19,13,18,8,14,9,11,10,7,6,5,4,2,3,1/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.1,19.1/rA:34SO1O1NN2N2N2C3C3C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s5s8;s1s4s5;s6s9;s8;s12;s7s11s13;s4;s13;s1;s6;s7s18;s18;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634732 0.000000 1.634802 2.813996 0.000000 2.861849 3.445337 3.447286 0.000000 2.844893 3.855276 3.854714 2.300846 0.000000 5.885524 6.792814 6.793591 4.705096 3.057942 0.000000 7.725468 8.456661 8.460400 5.561044 5.016837 2.868229 0.000000 4.032185 4.668549 4.672284 1.404674 2.329602 3.741412 4.179676 0.000000 3.991477 4.834064 4.836283 2.258814 1.407427 2.450642 3.734119 1.429043 0.000000 1.883195 2.845979 2.846348 1.391256 1.331803 4.304081 5.871057 2.218353 2.152187 0.000000 5.354920 6.188279 6.190690 3.614585 2.575769 1.381508 2.456306 2.468995 1.431725 3.562601 0.000000 5.380489 5.885103 5.890381 2.571367 3.685917 4.294501 3.709045 1.422028 2.509982 3.622028 2.913052 0.000000 6.439522 7.018339 7.023562 3.782456 4.265145 3.810731 2.437516 2.425277 2.879541 4.583145 2.545490 1.396682 0.000000 6.423080 7.142630 7.146526 4.174557 3.823119 2.476204 1.387496 2.792588 2.459888 4.549370 1.452426 2.461249 1.455013 0.000000 3.264923 3.457324 3.461590 1.474601 3.708477 6.158216 6.725939 2.595683 3.707631 2.557065 5.005087 3.258905 4.638071 5.349963 0.000000 7.861607 8.359076 8.365284 5.102169 5.776364 5.034071 2.845572 3.830274 4.390615 6.034848 3.910613 2.538760 1.511799 2.558354 5.713982 0.000000 1.913869 2.910910 2.910499 4.269392 3.081942 5.647761 8.031996 5.081009 4.484782 2.929812 5.576461 6.502816 7.294778 6.895995 5.039794 8.795404 0.000000 7.239511 8.118811 8.119873 5.914067 4.407473 1.354428 2.449935 4.804861 3.664450 5.630890 2.336974 5.053655 4.223542 2.768535 7.331618 5.135300 6.952375 0.000000 8.045475 8.852591 8.855098 6.257030 5.215482 2.429420 1.345735 4.963054 4.154499 6.284618 2.725110 4.794768 3.657759 2.333904 7.558685 4.191126 8.031627 1.439820 0.000000 8.090183 9.001969 9.001699 7.162237 5.366851 2.458643 3.819279 6.170095 4.909282 6.672413 3.720639 6.535643 5.733039 4.278041 8.616848 6.598129 7.466674 1.509835 2.568412 0.000000 5.768667 6.121003 6.127372 2.914448 4.528135 5.389054 4.595887 2.200080 3.499248 4.190845 4.007574 1.094603 2.161906 3.459192 3.080297 2.754453 7.120623 6.124375 5.770631 7.615004 0.000000 3.145944 3.581447 2.813460 2.120353 4.088410 6.687863 7.402621 3.306989 4.279647 2.870384 5.607209 4.022164 5.372171 6.032677 1.102992 6.442910 4.966697 7.893819 8.189021 9.126366 3.835819 0.000000 4.352070 4.492745 4.471895 2.109445 4.401183 6.452957 6.537233 2.715612 4.061186 3.425786 5.177050 2.858437 4.244850 5.217102 1.099229 5.089605 6.085256 7.506072 7.522876 8.885390 2.342248 1.797039 0.000000 3.206459 2.862298 3.657039 2.122221 4.104024 6.679283 7.368013 3.284513 4.271504 2.897834 5.590305 3.979017 5.328496 6.000338 1.102902 6.389967 5.018781 7.878856 8.162417 9.117789 3.782751 1.794404 1.798347 0.000000 8.455170 8.834003 9.116470 5.761152 6.267098 5.217909 2.803539 4.469348 4.881796 6.619412 4.237229 3.272116 2.166790 2.854672 6.420358 1.104254 9.299530 5.143639 4.075091 6.538069 3.530924 7.245600 5.825950 6.970988 0.000000 8.002652 8.395584 8.402329 5.153941 6.238302 5.940143 3.936638 4.063486 4.922263 6.268971 4.713304 2.647114 2.170288 3.485455 5.479112 1.102741 9.141428 6.165985 5.281984 7.647944 2.398815 6.194069 4.686009 6.135877 1.795472 0.000000 8.456881 9.111982 8.841965 5.761243 6.267564 5.217779 2.802647 4.469660 4.882256 6.620165 4.237396 3.272374 2.166834 2.854503 6.420952 1.104245 9.301914 5.143051 4.074177 6.537307 3.531530 7.029807 5.813768 7.199574 1.762323 1.795506 0.000000 2.461626 3.798798 3.049761 4.383870 2.932407 5.226868 7.681214 5.026401 4.290173 3.043105 5.261128 6.425108 7.109958 6.609221 5.293251 8.609831 1.097085 6.493617 7.608640 6.949501 7.114812 5.137602 6.279025 5.490677 9.169885 9.021060 8.995442 0.000000 2.424992 3.109901 3.108753 5.127261 4.164173 6.728000 9.129949 6.065938 5.559742 3.864450 6.674095 7.481301 8.337960 7.984766 5.689442 9.829558 1.098620 8.019481 9.122015 8.467060 8.027519 5.497011 6.773389 5.556434 10.346326 10.127875 10.348911 1.834704 0.000000 2.461731 3.049915 3.798633 4.383818 2.934022 5.227387 7.679824 5.025293 4.289769 3.043792 5.260541 6.423150 7.107869 6.607769 5.292176 8.607187 1.097062 6.493912 7.607978 6.950742 7.112371 5.438934 6.289482 5.176686 8.990322 9.018214 9.169568 1.822579 1.834743 0.000000 9.131413 9.932328 9.934839 7.339583 6.295233 3.413830 2.083879 6.026839 5.250596 7.379509 3.821145 5.753323 4.519914 3.319685 8.619663 4.774720 9.057209 2.203677 1.096130 2.789705 6.674181 9.254275 8.536506 9.225487 4.514817 5.876645 4.513593 8.609603 10.140689 8.608938 0.000000 7.570868 8.510905 8.509412 7.032375 5.011608 2.521469 4.593326 6.218194 4.848675 6.343181 3.900342 6.810292 6.205249 4.775312 8.506536 7.243191 6.733374 2.144588 3.467020 1.100208 7.904695 8.953766 8.906846 8.953668 7.259702 8.243809 7.259078 6.203054 7.680542 6.205280 3.848190 0.000000 8.791687 9.561157 9.819360 7.827222 6.082892 3.198800 4.166158 6.803809 5.589880 7.372337 4.372185 7.088311 6.210833 4.782869 9.265919 6.958143 8.157840 2.170639 2.887864 1.105959 8.147457 9.862171 9.503181 9.688575 6.723288 8.023876 6.951731 7.740696 9.144466 7.529443 2.846416 1.794385 0.000000 8.792475 9.820117 9.561599 7.826439 6.082778 3.198909 4.165890 6.803308 5.589756 7.372231 4.372165 7.087776 6.210437 4.782634 9.265364 6.957817 8.159899 2.170618 2.887659 1.105961 8.146974 9.702181 9.494683 9.854926 6.952406 8.023404 6.722201 7.530574 9.146696 7.744030 2.846134 1.794377 1.779445 0.000000 0.5579521 0.1850499 0.1445078 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 59114 LenC2= 10056 LenP2D= 31913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.04D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1269.25146074746 -1269.09054267082 0.160918076640 -1269.70545710059 -0.614914429771 -1269.79350864875 -0.088051548163 -1269.84821402837 -0.054705379614 -1269.85740040214 -0.009186373773 -1269.85897217156 -0.001571769419 -1269.85913266456 -0.000160493000 -1269.85915221161 -0.000019547053 -1269.85915307473 -0.000000863115 -1269.85894024580 0.000212828927 -1269.85894029592 -0.000000050117 -1269.85894053050 -0.000000234584 -1269.85894071937 -0.000000188872 -1269.85894073059 -0.000000011212 -1269.85894073151 -0.000000000923 -1269.85894073162 -0.000000000112 -1269.85894073161 0.000000000007 -1269.85894073162 -0.000000000003 -1269.85894073 19 1.267529620782e+03 -6.384170801680e+03 2.143558435611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37702271e+00 -3.68368561e-01 6.86502818e-03 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 16 8 8 7 7 7 7 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 0.088360779 0.073755298 0.000966540 -0.075853370 -0.052409297 -0.152433571 -0.076935607 -0.051384511 0.150745472 -0.016604877 -0.026055384 0.000635019 0.010600810 0.034897960 0.000131384 0.002650436 0.018118362 0.000022707 0.035894048 -0.002442939 -0.000001790 -0.008550887 -0.001819365 -0.000139568 0.008784968 0.008302533 -0.000147826 0.035690067 -0.007492249 0.000997059 -0.024227868 0.025413470 -0.000012800 0.017728180 -0.001340769 0.000002214 -0.016094251 -0.056950379 0.000014088 -0.007293200 0.010799059 0.000026590 -0.008490451 -0.003998891 -0.000446408 0.002011397 -0.004277392 -0.000049405 0.012416657 0.040567417 -0.000306206 -0.019552038 0.037668301 -0.000034247 0.024084247 -0.041242022 0.000007101 -0.001134955 0.008523394 -0.000078126 0.001187089 -0.006775585 -0.000013763 -0.007691113 -0.003036216 0.003414240 0.003052609 -0.004108993 0.000150942 -0.007589382 -0.003516721 -0.003570390 0.007810863 0.000696998 -0.001707454 -0.004256199 -0.003761095 -0.000003021 0.007863136 0.000703276 0.001761353 0.003687706 0.001914733 0.002135465 -0.007217855 -0.002919488 0.000002179 0.003806037 0.002018588 -0.002143752 0.007292447 0.003499413 0.000006063 -0.004191953 0.000453373 0.000009415 0.006362087 0.003085988 -0.003962234 0.006400444 0.003113137 0.004022731 0.152433571 0.030316055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1269.94207156448 -1269.94219091794 -0.000119353461 -1269.94212331274 0.000067605198 -1269.94223629154 -0.000112978796 -1269.94224042365 -0.000004132114 -1269.94215969325 0.000080730398 -1269.94215562862 0.000004064636 -1269.94216020161 -0.000004572995 -1269.94216019058 0.000000011027 -1269.94216025454 -0.000000063951 -1269.94216025813 -0.000000003589 -1269.94216025826 -0.000000000130 -1269.94216025836 -0.000000000103 -1269.94216025834 0.000000000017 -1269.94216026 14 1.264957052201e+03 -6.269360855694e+03 2.088129364328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -88.303697 -18.763713 -18.763672 -14.095408 -14.027632 -14.024133 -14.018452 -10.003347 -9.974585 -9.966916 -9.965945 -9.960726 -9.957415 -9.955737 -9.952627 -9.951779 -9.942105 -9.936307 -9.903183 -9.899252 -7.895721 -5.914981 -5.914192 -5.912846 -0.984496 -0.964297 -0.911973 -0.875371 -0.856397 -0.843812 -0.795028 -0.736462 -0.727907 -0.712401 -0.683821 -0.664090 -0.653437 -0.631937 -0.600917 -0.581209 -0.558161 -0.538226 -0.511883 -0.497847 -0.485619 -0.460939 -0.453274 -0.446477 -0.441201 -0.427561 -0.421663 -0.411673 -0.408454 -0.401222 -0.390937 -0.389474 -0.389320 -0.384756 -0.375434 -0.359731 -0.357596 -0.356983 -0.348979 -0.339075 -0.309229 -0.305902 -0.278955 -0.265017 -0.251378 -0.248554 -0.243755 -0.237402 -0.236524 -0.231584 -0.217106 -0.203533 -0.106574 -0.083160 -0.077137 -0.055659 -0.029649 -0.028078 -0.020247 0.021290 0.036732 0.061146 0.072658 0.085965 0.091663 0.095047 0.099536 0.110324 0.112732 0.114463 0.118562 0.140650 0.144129 0.147439 0.147952 0.153225 0.166202 0.170510 0.174061 0.180231 0.181533 0.197726 0.205500 0.205620 0.209940 0.212032 0.227767 0.229688 0.235250 0.239909 0.244019 0.246731 0.251023 0.253955 0.261618 0.267783 0.271020 0.277726 0.289201 0.296030 0.301104 0.308603 0.316322 0.323676 0.334552 0.347569 0.350958 0.354469 0.359309 0.380316 0.388693 0.391646 0.400185 0.401597 0.414359 0.421075 0.427367 0.436163 0.438187 0.450323 0.457154 0.482144 0.486022 0.501912 0.507251 0.518375 0.529477 0.551907 0.564422 0.572413 0.580450 0.591460 0.602434 0.610131 0.614042 0.625346 0.644505 0.648841 0.663477 0.675991 0.698194 0.704074 0.719931 0.722353 0.738725 0.741122 0.758274 0.768649 0.792827 0.804598 0.824747 0.848197 0.872029 0.880276 0.889974 0.906323 0.912370 0.948410 0.964806 0.979324 0.985943 1.008845 1.041703 1.044235 1.053384 1.053930 1.071266 1.079359 1.083762 1.097760 1.103284 1.122041 1.135337 1.151685 1.175577 1.184998 1.215605 1.234280 1.247911 1.269307 1.322227 1.338751 1.351612 1.394912 1.469020 1.498615 1.520854 1.547710 5.063839 5.069512 5.151919 7.429991 22.306278 22.394455 22.462646 22.512944 22.529102 22.568793 22.586613 22.602590 22.632934 22.636904 22.654357 22.716670 22.778524 31.469926 31.523662 31.544834 31.552112 41.393237 41.434761 191.689061 121.097984 29.119703 29.119737 22.044994 22.046178 22.045525 22.045411 15.951981 15.952807 15.952844 15.956007 15.953235 15.956745 15.951486 15.954032 15.953788 15.954921 15.953813 15.955240 15.955504 18.406096 17.469813 17.473679 17.475092 2.058911 2.342783 1.782874 2.852807 2.035496 2.087339 1.595706 1.974942 1.631631 1.720673 1.631120 1.579475 1.615933 1.718824 1.949652 1.727402 1.693735 1.870456 1.613218 1.538880 1.564737 1.588839 1.165631 1.486553 1.697684 1.489140 1.854313 1.008172 1.446473 1.397890 1.371673 1.190018 1.150977 1.550314 1.427957 1.467308 1.181042 1.129221 1.372576 1.404760 1.431550 1.227956 1.487211 1.955644 1.965102 2.140423 2.068893 2.173232 2.172462 1.616921 1.594328 1.931047 1.763246 1.787916 3.281479 1.786888 2.782842 2.552017 1.845873 1.866366 2.807089 1.662800 1.318754 1.252316 1.145798 1.206210 1.526617 1.237025 2.100862 1.236502 1.387212 1.320973 1.199113 0.937945 1.264275 1.146534 1.472126 0.926690 1.532821 1.123389 1.323984 1.817207 1.480328 1.490868 1.682483 1.770454 1.323531 1.444989 1.278850 1.420981 1.434050 1.332641 1.827068 1.594043 1.778095 1.451622 1.343278 2.142280 1.872944 2.014334 1.380838 1.821124 1.920897 1.471602 2.200598 2.125050 1.340351 1.794666 2.099193 2.446297 1.509722 2.108197 1.926155 1.523151 2.338173 2.606346 2.305935 2.479500 1.672113 2.018569 2.724780 1.538911 2.537824 3.042104 2.994877 2.530090 2.337373 2.118569 2.109929 1.981966 2.849053 2.439151 3.521018 2.248594 2.042685 2.462725 2.837558 2.306011 2.461414 2.306605 2.664005 2.104492 2.061586 2.280261 2.121667 2.476354 2.394164 2.618096 2.661093 2.394771 2.791793 2.605118 2.902532 2.855040 3.016795 2.900578 2.744185 2.889798 2.848278 2.561400 2.834022 2.815969 2.736486 2.649865 2.579190 2.595521 2.525237 2.869213 2.784375 2.911803 2.633465 3.065812 2.754605 2.905744 2.779102 2.855163 2.951246 2.668704 3.025433 2.601314 4.836254 2.879727 2.973306 3.911121 4.548437 4.256247 4.246936 4.214470 13.876642 13.855639 13.816166 29.808460 57.412616 57.415520 57.406060 57.395186 57.393385 57.409484 57.409335 57.411309 57.391462 57.383142 57.398133 57.398803 57.384541 80.070984 80.068152 80.067868 80.066932 105.859941 105.855884 495.469711 1.264957052201D+03 PT1695.100S 2017-09-13T17:13:17.000+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 S O O N N N N 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 1.066480 -0.583173 -0.581984 -0.118653 0.063259 0.039597 0.052650 0.372069 -0.192121 -0.126568 -0.119260 -0.654093 0.573507 -0.148818 -0.648550 -0.818950 -0.761913 0.242523 -0.453212 -0.792183 0.255961 0.277562 0.235640 0.278000 0.245777 0.218455 0.245811 0.281914 0.278017 0.281827 0.264528 0.262751 0.231566 0.231585 0.00000 -14.02413 -14.01845 -10.00335 -9.97458 -9.96692 -9.96595 -9.96073 -9.95741 -9.95574 -9.95263 -9.95178 -9.94211 -9.93631 -9.90318 -9.89925 -7.89572 -5.91498 -5.91419 -5.91285 -0.98450 -0.96430 -0.91197 -0.87537 -0.85640 -0.84381 -0.79503 -0.73646 -0.72791 -0.71240 -0.68382 -0.66409 -0.65344 -0.63194 -0.60092 -0.58121 -0.55816 -0.53823 -0.51188 -0.49785 -0.48562 -0.46094 -0.45327 -0.44648 -0.44120 -0.42756 -0.42166 -0.41167 -0.40845 -0.40122 -0.39094 -0.38947 -0.38932 -0.38476 -0.37543 -0.35973 -0.35760 -0.35698 -0.34898 -0.33907 -0.30923 -0.30590 -0.27896 -0.26502 -0.25138 -0.24855 -0.24375 -0.23740 -0.23652 -0.23158 -0.21711 -0.20353 -0.10657 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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 0.74102 1.22738 0.97784 1.00501 1.12230 0.66534 1.79620 1.79834 1.79707 0.20955 0.20937 0.20780 0.68667 0.71292 0.71349 0.44476 0.52210 0.27990 1.13288 0.85893 0.97684 1.02552 1.16061 1.20054 0.89422 0.47018 0.50301 0.32674 1.13288 0.85893 0.97679 1.02543 1.16006 1.20167 0.89377 0.46992 0.50385 0.32660 1.15919 0.83099 0.82813 0.71523 0.97732 0.97544 1.13079 0.07140 0.06160 0.40593 1.15980 0.83023 0.88666 0.78183 0.89408 1.13747 0.87774 -0.13634 0.24655 0.28924 1.15981 0.83020 0.89343 0.76771 1.03353 1.05935 0.81556 0.03125 0.12188 0.26751 1.15980 0.83022 0.89091 0.76910 1.02515 1.08383 0.80029 0.07303 0.05383 0.28074 1.17432 0.81387 0.76254 0.29871 0.80918 0.95670 0.83393 -0.06950 -0.12483 0.20548 1.17427 0.81381 0.75458 0.45096 0.90187 0.86428 0.85030 -0.02140 0.14003 0.22728 1.17432 0.81403 0.76948 0.44666 0.86589 0.81811 0.88605 -0.07663 0.13426 0.22668 1.17433 0.81379 0.76290 0.41182 0.92778 0.87671 0.78732 -0.01257 0.11461 0.21606 1.17431 0.81401 0.74502 0.56346 0.91483 0.92751 0.79673 0.21275 0.20558 0.25390 1.17442 0.81384 0.75975 0.40711 0.92039 0.90185 0.74515 -0.23629 -0.21151 0.19573 1.17434 0.81382 0.75792 0.45009 0.85905 0.92554 0.80271 0.09258 0.03676 0.22856 1.17421 0.81437 0.73359 0.73395 0.88663 0.82882 0.98894 0.14096 0.11147 0.22060 1.17417 0.81429 0.72417 0.72652 0.91546 0.88643 0.93671 0.19225 0.19685 0.24231 1.17433 0.81419 0.74029 0.78508 0.97750 0.71919 0.98435 0.19147 0.10390 0.21745 1.17446 0.81410 0.77528 0.35646 0.87258 0.93219 0.73802 -0.05020 -0.06445 0.21570 1.17439 0.81411 0.76829 0.51509 0.96143 0.87312 0.75952 0.21725 0.12411 0.21829 1.17418 0.81431 0.72463 0.73061 0.94430 0.87315 0.92379 0.23376 0.16087 0.20379 0.51380 0.23762 0.50450 0.21296 0.51189 0.25584 0.50492 0.21343 0.50549 0.24584 0.51254 0.27340 0.50548 0.24580 0.49943 0.21230 0.50085 0.22746 0.49945 0.21238 0.51544 0.23535 0.50607 0.23372 0.50587 0.26197 0.50587 0.26197 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 S O O N N N N 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 0.882944 -0.549473 -0.549909 -0.156028 0.032741 0.019760 0.033107 0.339599 -0.155986 -0.058837 -0.072763 -0.608102 0.529558 -0.141367 -0.633534 -0.809169 -0.707761 0.235856 -0.425608 -0.783387 0.248572 0.282544 0.232270 0.281659 0.248672 0.214060 0.248721 0.288272 0.271686 0.288164 0.249208 0.260202 0.232167 0.232163 0.00000 1.59549271e+00 -2.22704159e-01 -3.18524926e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0553 -0.5661 -0.0081 4.0947 -140.4118 -101.5074 -132.9853 2.3017 0.0363 -0.0524 -15.4436 23.4608 -8.0172 2.3017 0.0363 -0.0524 289.9745 -27.2572 -0.1839 1.7137 70.8795 -0.1269 68.0519 -3.4302 -0.0170 0.2087 -7664.7241 -2230.6371 -305.7518 70.8803 0.2357 21.3925 -0.4172 -0.1903 0.2506 -1241.0513 -1373.0821 -458.2474 -0.8237 0.1005 24.4887 0 -1269.9421603 8.324E-9 4.233E-4 -11.4819395,17.4425153,-5.9605758,1.7112573,0.0269923,-0.038985 C01 [X(C13H14N4O2S1)] 1.5954927 -0.2227042 -0.0031852 @ 0.002578077 0.000562836 0.000039454 -0.000425281 -0.000378899 -0.001095414 -0.000480069 -0.000367550 0.001114403 -0.000325619 -0.000036855 -0.000086279 0.000174769 0.000013879 -0.000248167 -0.000061417 0.000392532 -0.000007204 -0.000230417 -0.000358333 -0.000009778 -0.000171443 -0.000128280 -0.000015560 0.000069592 0.000432491 0.000106875 -0.002156205 0.000115522 0.000207366 -0.000050080 -0.000489045 0.000041696 0.000210097 -0.000210260 0.000004554 -0.000006361 0.000837010 0.000013144 0.000165759 -0.000578654 0.000000906 0.000040106 0.000407336 -0.000065456 0.000184164 0.000027897 -0.000007203 0.000125445 -0.000497398 0.000018088 0.000091247 -0.000077519 -0.000008877 -0.000080742 0.000531099 0.000004684 0.000172764 -0.000146640 0.000000936 0.000159791 -0.000113960 -0.000002379 -0.000057654 0.000033519 0.000053652 0.000218423 -0.000209245 0.000036956 -0.000052828 -0.000035176 -0.000075776 0.000089052 -0.000038818 -0.000045676 -0.000149473 -0.000251337 0.000000747 0.000084238 -0.000034984 0.000047183 -0.000000426 0.000154504 0.000010811 -0.000231335 0.000087298 -0.000004359 0.000001376 0.000152645 -0.000024808 0.000167165 -0.000055253 -0.000001133 -0.000132266 0.000148420 -0.000001325 0.000039823 0.000055590 -0.000088199 0.000039725 0.000055627 0.000086138 276.2296999999998 AuxInfo=1/0/N:16,20,15,17,12,19,13,18,8,14,9,11,10,7,6,5,4,2,3,1/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.1,19.1/rA:34SO1O1NN2N2N2C3C3C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s5s8;s1s4s5;s6s9;s8;s12;s7s11s13;s4;s13;s1;s6;s7s18;s18;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000178486 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H14N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2296999999998 0 1 AuxInfo=1/0/N:16,20,15,17,12,19,13,18,8,14,9,11,10,7,6,5,4,2,3,1/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.1,19.1/rA:34SO1O1NN2N2N2C3C3C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s5s8;s1s4s5;s6s9;s8;s12;s7s11s13;s4;s13;s1;s6;s7s18;s18;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6324.inp" -scrdir="/scratch/" chk=000178486-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 000178486 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 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 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 0 0 2 2 2 2 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 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| 0.002563 0.000422 0.054894 0.010769 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.321512e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1646.3322406475 236 548 236 76 76 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 34 34 34 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 0 276.2296999999998 AuxInfo=1/0/N:16,20,15,17,12,19,13,18,8,14,9,11,10,7,6,5,4,2,3,1/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.1,19.1/rA:34SO1O1NN2N2N2C3C3C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s5s8;s1s4s5;s6s9;s8;s12;s7s11s13;s4;s13;s1;s6;s7s18;s18;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634733 0.000000 1.634802 2.813996 0.000000 2.861849 3.445337 3.447287 0.000000 2.844893 3.855277 3.854715 2.300846 0.000000 5.885524 6.792814 6.793591 4.705096 3.057942 0.000000 7.725468 8.456661 8.460401 5.561044 5.016837 2.868229 0.000000 4.032185 4.668549 4.672284 1.404674 2.329603 3.741413 4.179677 0.000000 3.991477 4.834064 4.836284 2.258814 1.407427 2.450642 3.734119 1.429043 0.000000 1.883195 2.845980 2.846348 1.391255 1.331803 4.304082 5.871057 2.218353 2.152187 0.000000 5.354920 6.188279 6.190690 3.614585 2.575768 1.381509 2.456306 2.468995 1.431725 3.562601 0.000000 5.380489 5.885104 5.890382 2.571368 3.685917 4.294501 3.709045 1.422029 2.509982 3.622028 2.913052 0.000000 6.439522 7.018339 7.023563 3.782456 4.265145 3.810732 2.437517 2.425277 2.879542 4.583145 2.545490 1.396682 0.000000 6.423080 7.142631 7.146526 4.174557 3.823119 2.476203 1.387496 2.792588 2.459888 4.549370 1.452426 2.461249 1.455014 0.000000 3.264923 3.457325 3.461590 1.474601 3.708477 6.158216 6.725940 2.595682 3.707631 2.557064 5.005086 3.258905 4.638071 5.349963 0.000000 7.861607 8.359077 8.365284 5.102169 5.776364 5.034071 2.845573 3.830275 4.390616 6.034848 3.910614 2.538760 1.511799 2.558355 5.713982 0.000000 1.913869 2.910910 2.910499 4.269392 3.081942 5.647761 8.031997 5.081010 4.484782 2.929813 5.576461 6.502816 7.294779 6.895995 5.039795 8.795405 0.000000 7.239511 8.118811 8.119873 5.914066 4.407472 1.354427 2.449934 4.804861 3.664450 5.630889 2.336974 5.053654 4.223541 2.768534 7.331617 5.135300 6.952375 0.000000 8.045475 8.852592 8.855098 6.257030 5.215482 2.429419 1.345735 4.963054 4.154499 6.284617 2.725110 4.794768 3.657759 2.333904 7.558685 4.191127 8.031627 1.439820 0.000000 8.090183 9.001969 9.001699 7.162236 5.366851 2.458643 3.819279 6.170095 4.909283 6.672413 3.720639 6.535643 5.733040 4.278041 8.616848 6.598130 7.466674 1.509836 2.568412 0.000000 5.768667 6.121003 6.127372 2.914448 4.528135 5.389054 4.595887 2.200080 3.499248 4.190844 4.007574 1.094603 2.161906 3.459193 3.080297 2.754454 7.120623 6.124374 5.770631 7.615004 0.000000 3.145944 3.581448 2.813460 2.120353 4.088411 6.687864 7.402622 3.306989 4.279647 2.870384 5.607210 4.022164 5.372171 6.032677 1.102992 6.442910 4.966698 7.893819 8.189021 9.126366 3.835819 0.000000 4.352070 4.492746 4.471896 2.109446 4.401184 6.452958 6.537234 2.715612 4.061186 3.425786 5.177051 2.858437 4.244851 5.217103 1.099229 5.089605 6.085257 7.506072 7.522876 8.885391 2.342248 1.797039 0.000000 3.206459 2.862299 3.657039 2.122221 4.104025 6.679283 7.368014 3.284513 4.271504 2.897834 5.590305 3.979018 5.328497 6.000338 1.102902 6.389967 5.018782 7.878856 8.162417 9.117789 3.782751 1.794404 1.798347 0.000000 8.455170 8.834003 9.116470 5.761152 6.267098 5.217909 2.803540 4.469348 4.881796 6.619411 4.237229 3.272116 2.166789 2.854673 6.420357 1.104253 9.299530 5.143638 4.075092 6.538070 3.530923 7.245600 5.825950 6.970988 0.000000 8.002652 8.395585 8.402330 5.153941 6.238302 5.940143 3.936638 4.063486 4.922263 6.268970 4.713304 2.647114 2.170287 3.485455 5.479112 1.102741 9.141428 6.165984 5.281984 7.647944 2.398815 6.194069 4.686009 6.135877 1.795472 0.000000 8.456881 9.111982 8.841966 5.761243 6.267564 5.217779 2.802647 4.469660 4.882256 6.620165 4.237396 3.272374 2.166834 2.854503 6.420952 1.104245 9.301914 5.143050 4.074177 6.537307 3.531530 7.029807 5.813768 7.199574 1.762323 1.795505 0.000000 2.461626 3.798798 3.049761 4.383870 2.932407 5.226868 7.681215 5.026401 4.290173 3.043105 5.261128 6.425108 7.109958 6.609221 5.293251 8.609831 1.097085 6.493617 7.608640 6.949501 7.114812 5.137602 6.279025 5.490677 9.169885 9.021060 8.995441 0.000000 2.424992 3.109901 3.108753 5.127261 4.164173 6.728000 9.129949 6.065938 5.559742 3.864450 6.674095 7.481302 8.337961 7.984766 5.689442 9.829558 1.098620 8.019481 9.122014 8.467060 8.027519 5.497011 6.773390 5.556434 10.346326 10.127875 10.348911 1.834704 0.000000 2.461732 3.049914 3.798633 4.383818 2.934022 5.227388 7.679824 5.025293 4.289769 3.043792 5.260541 6.423150 7.107870 6.607769 5.292176 8.607188 1.097062 6.493912 7.607978 6.950742 7.112371 5.438934 6.289482 5.176686 8.990322 9.018215 9.169568 1.822579 1.834743 0.000000 9.131413 9.932328 9.934839 7.339582 6.295232 3.413829 2.083878 6.026839 5.250596 7.379509 3.821144 5.753322 4.519914 3.319684 8.619663 4.774720 9.057208 2.203676 1.096130 2.789704 6.674181 9.254274 8.536506 9.225487 4.514817 5.876644 4.513592 8.609602 10.140689 8.608938 0.000000 7.570869 8.510905 8.509413 7.032375 5.011608 2.521469 4.593326 6.218195 4.848675 6.343181 3.900342 6.810293 6.205250 4.775311 8.506536 7.243191 6.733375 2.144588 3.467019 1.100208 7.904696 8.953766 8.906846 8.953669 7.259702 8.243808 7.259078 6.203055 7.680542 6.205281 3.848189 0.000000 8.791687 9.561157 9.819360 7.827222 6.082891 3.198800 4.166157 6.803809 5.589880 7.372338 4.372185 7.088310 6.210833 4.782869 9.265919 6.958143 8.157841 2.170639 2.887864 1.105959 8.147457 9.862171 9.503181 9.688576 6.723288 8.023875 6.951730 7.740697 9.144466 7.529443 2.846415 1.794385 0.000000 8.792475 9.820117 9.561599 7.826439 6.082778 3.198909 4.165890 6.803309 5.589756 7.372232 4.372166 7.087776 6.210438 4.782634 9.265365 6.957818 8.159899 2.170619 2.887659 1.105961 8.146974 9.702181 9.494684 9.854926 6.952407 8.023404 6.722202 7.530574 9.146696 7.744031 2.846134 1.794378 1.779446 0.000000 C13H14N4O2S 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 0 276.2296999999998 AuxInfo=1/0/N:16,20,15,17,12,19,13,18,8,14,9,11,10,7,6,5,4,2,3,1/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.1,19.1/rA:34SO1O1NN2N2N2C3C3C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s5s8;s1s4s5;s6s9;s8;s12;s7s11s13;s4;s13;s1;s6;s7s18;s18;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5579520 0.1850499 0.1445078 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= 59114 LenC2= 10056 LenP2D= 31913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.04D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1269.29533662230 -1268.61056872088 0.684767901417 -1269.56750627344 -0.956937552558 -1269.52255099999 0.044955273452 -1269.88011791885 -0.357566918868 -1269.92790053710 -0.047782618248 -1269.93910704727 -0.011206510171 -1269.94143526569 -0.002328218421 -1269.94216042152 -0.000725155830 -1269.94225953140 -0.000099109873 -1269.94226833756 -0.000008806168 -1269.94218131658 0.000087020981 -1269.94217801643 0.000003300158 -1269.94218199764 -0.000003981219 -1269.94218192703 0.000000070614 -1269.94218202489 -0.000000097862 -1269.94218204643 -0.000000021534 -1269.94218204770 -0.000000001275 -1269.94218204784 -0.000000000141 -1269.94218204789 -0.000000000050 -1269.94218204789 0.000000000002 -1269.94218205 21 1.264956900915e+03 -6.269360439909e+03 2.088129116299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728676. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 8.25D+02 1.50D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.55D+02 4.98D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.06D+00 1.75D-01. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.46D-03 3.96D-03. 84 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.12D-07 5.85D-05. 19 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 4.40D-11 6.29D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.92D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.571 -14.510 228.450 -0.057 0.071 112.693 603.004 -57.966 461.751 0.071 0.309 251.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2707S 2017-09-13T17:26:51.000+02:00 -88.30370 -18.76372 -18.76367 -14.09541 -14.02764 -14.02414 -14.01845 -10.00335 -9.97459 -9.96692 -9.96595 -9.96073 -9.95741 -9.95574 -9.95263 -9.95178 -9.94211 -9.93631 -9.90318 -9.89925 -7.89572 -5.91498 -5.91419 -5.91285 -0.98450 -0.96430 -0.91198 -0.87537 -0.85640 -0.84381 -0.79503 -0.73646 -0.72791 -0.71240 -0.68382 -0.66409 -0.65344 -0.63194 -0.60092 -0.58121 -0.55816 -0.53823 -0.51188 -0.49785 -0.48562 -0.46094 -0.45327 -0.44648 -0.44120 -0.42756 -0.42166 -0.41168 -0.40845 -0.40122 -0.39094 -0.38947 -0.38932 -0.38476 -0.37544 -0.35973 -0.35760 -0.35698 -0.34898 -0.33908 -0.30923 -0.30591 -0.27896 -0.26502 -0.25138 -0.24856 -0.24376 -0.23740 -0.23653 -0.23158 -0.21711 -0.20354 -0.10657 -0.08316 -0.07714 -0.05566 -0.02965 -0.02808 -0.02025 0.02129 0.03673 0.06114 0.07266 0.08596 0.09166 0.09505 0.09953 0.11031 0.11273 0.11446 0.11856 0.14065 0.14413 0.14744 0.14795 0.15323 0.16620 0.17051 0.17406 0.18023 0.18153 0.19772 0.20550 0.20562 0.20993 0.21203 0.22777 0.22969 0.23524 0.23991 0.24401 0.24673 0.25102 0.25395 0.26162 0.26778 0.27100 0.27772 0.28920 0.29603 0.30109 0.30860 0.31631 0.32366 0.33455 0.34756 0.35095 0.35446 0.35929 0.38031 0.38869 0.39163 0.40016 0.40159 0.41435 0.42107 0.42736 0.43616 0.43818 0.45031 0.45715 0.48215 0.48602 0.50190 0.50725 0.51837 0.52947 0.55190 0.56443 0.57241 0.58044 0.59146 0.60243 0.61013 0.61404 0.62534 0.64451 0.64884 0.66347 0.67599 0.69819 0.70407 0.71993 0.72235 0.73873 0.74112 0.75827 0.76865 0.79282 0.80460 0.82474 0.84821 0.87203 0.88028 0.88997 0.90632 0.91237 0.94841 0.96481 0.97932 0.98594 1.00884 1.04169 1.04423 1.05338 1.05393 1.07127 1.07935 1.08376 1.09776 1.10329 1.12203 1.13534 1.15167 1.17558 1.18499 1.21560 1.23428 1.24791 1.26931 1.32223 1.33875 1.35161 1.39490 1.46902 1.49861 1.52085 1.54771 5.06383 5.06951 5.15192 7.42999 22.30627 22.39445 22.46264 22.51294 22.52910 22.56879 22.58661 22.60259 22.63293 22.63690 22.65435 22.71667 22.77852 31.46992 31.52366 31.54483 31.55211 41.39324 41.43476 191.68906 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 S O O N N N N 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 0.882918 -0.549466 -0.549902 -0.156061 0.032761 0.019797 0.033118 0.339589 -0.156012 -0.058867 -0.072767 -0.608104 0.529568 -0.141342 -0.633506 -0.809178 -0.707747 0.235830 -0.425620 -0.783369 0.248585 0.282537 0.232266 0.281654 0.248674 0.214062 0.248723 0.288272 0.271686 0.288165 0.249210 0.260199 0.232166 0.232161 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 S O O N N N N C C C C C C C C C C C C C 0.882918 -0.549466 -0.549902 -0.156061 0.032761 0.019797 0.033118 0.339589 -0.156012 -0.058867 -0.072767 -0.359519 0.529568 -0.141342 0.162952 -0.097719 0.140376 0.235830 -0.176410 -0.058843 0.00000 1.59841258e+00 2.00690277e-01 3.18614163e-03 3.17571323e+02 -1.45096600e+01 2.28450050e+02 -5.74257713e-02 7.07756996e-02 1.12692940e+02 -105.0692 -24.4584 -6.1185 -3.5134 -0.0004 0.0009 0.0027 2.7202 17.3757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -104.9393 -24.3763 16.8585 48.1149 75.6552 85.9522 89.3188 105.6339 121.5367 135.6569 161.4856 187.0654 189.6300 215.8300 231.0131 238.6861 268.6677 271.0411 306.4583 330.8284 333.7155 362.5227 384.1482 390.1453 454.8387 455.3531 475.1903 503.8766 574.6304 574.8764 623.0612 630.1303 637.6817 639.1405 685.3570 711.1350 743.2179 793.3208 797.9739 843.3517 867.5256 886.1444 891.4813 908.5892 966.1109 983.0964 988.1039 1014.7832 1024.0543 1040.0475 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