Gaussian 09 GINC-KIMIK2109 CBGUSER 000148957 EM64L-G09RevD.01 22-Jul-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 306.16959999999983 0 1 AuxInfo=1/0/N:23,22,18,20,11,12,13,14,15,21,16,19,17,8,9,6,7,10,2,4,5,1,3/E:(5,6)(7,8)(20,21)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1,20.1,21.1/rA:38OO1OO1O1NNN2N2NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s5;s6;s6;s7s11;s7s12;s6;s8s15;s1s2s7;s15;s9s16;s18;s10s19s20;s1;s22;s11;s11;s12;s12;s13;s13;s14;s14;s18;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31175.inp" -scrdir="/scratch/" chk=000148957.chk nprocshared=8 mem=21GB #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 000148957 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 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 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 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 R40 1 1 2 3 3 4 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 18 18 19 20 20 22 22 22 23 23 23 17 22 17 8 9 10 10 11 12 15 13 14 17 16 19 21 13 24 25 14 26 27 28 29 30 31 16 18 19 20 32 21 21 33 23 34 35 36 37 38 1.3703 1.4321 1.2296 1.3844 1.3843 1.2586 1.2586 1.4662 1.4656 1.393 1.4591 1.4629 1.3973 1.3388 1.3389 1.4122 1.527 1.0968 1.0969 1.528 1.0964 1.0966 1.0952 1.0969 1.0952 1.0969 1.4245 1.423 1.4579 1.4197 1.0904 1.407 1.4067 1.0899 1.5138 1.0957 1.0957 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 17 8 11 11 12 13 13 14 3 3 4 4 5 6 6 6 13 13 24 6 6 6 14 14 26 7 7 7 11 11 28 7 7 7 12 12 30 6 6 16 8 8 15 1 1 2 15 15 20 9 9 16 18 18 21 10 10 19 1 1 1 23 23 34 22 22 22 36 36 37 1 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 9 12 15 15 14 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 22 22 17 17 17 9 8 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 17 17 17 13 13 13 17 17 17 13 13 14 14 3 3 3 3 4 4 5 5 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 18 18 6 6 16 16 8 8 15 15 15 15 32 32 9 9 16 16 18 18 33 33 1 1 1 34 34 34 35 35 35 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 17 17 22 22 22 8 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 19 19 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 2 7 23 34 35 16 19 13 24 25 13 24 25 14 26 27 14 26 27 16 18 16 18 11 28 29 11 28 29 12 30 31 12 30 31 1 2 1 2 15 19 16 21 19 20 19 20 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 8 19 8 19 20 32 20 32 9 21 9 21 21 33 21 33 10 20 10 20 10 19 10 19 36 37 38 36 37 38 36 37 38 -0.0054 179.6834 -179.9998 -59.9664 59.9791 0.0044 -0.0037 -23.9378 -143.8586 97.1997 154.5292 34.6084 -84.3333 -29.1376 -148.5327 91.8618 152.4013 33.0062 -86.5994 -150.0379 29.991 28.3866 -151.5844 -31.7665 -154.6526 89.1241 147.3038 24.4177 -91.8056 -22.522 -145.3327 98.5546 158.4349 35.6242 -80.4885 -179.6808 0.0043 -0.6689 179.0162 179.9996 -0.0033 0.0015 -179.9953 179.8786 0.0025 -0.1509 179.973 56.117 178.8879 -62.6481 177.6395 -59.5896 58.8744 -64.5866 58.1843 176.6483 54.066 176.8507 -64.8694 175.6005 -61.6149 56.6651 -66.7021 56.0825 174.3625 0.0308 -179.9659 -179.9955 0.0077 179.9621 0.7106 -0.0123 -179.2639 0.0011 179.9983 179.9985 -0.0044 0.014 -179.8597 179.284 -0.5896 0.1142 -179.9992 -179.8823 0.0043 179.8759 -0.0089 -0.2542 179.8611 -179.9942 -59.0778 59.1007 60.1552 -178.9285 -60.7499 -60.1545 60.7618 178.9404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11313 LenP2D= 35791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.10D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00258 0.00584 0.00724 0.00845 0.01230 0.01261 0.01524 0.01653 0.01729 0.01755 0.01793 0.01817 0.01837 0.01840 0.01914 0.01944 0.01971 0.02083 0.02521 0.02944 0.03335 0.03775 0.04415 0.05140 0.05329 0.05489 0.05512 0.05649 0.05730 0.05829 0.06018 0.06348 0.06623 0.08354 0.08972 0.09187 0.09209 0.09256 0.09344 0.09771 0.10913 0.11170 0.12727 0.13568 0.15593 0.15995 0.16008 0.16017 0.16065 0.19291 0.20365 0.21539 0.22004 0.22526 0.23596 0.23703 0.24401 0.24964 0.24996 0.25000 0.25024 0.25086 0.25286 0.25324 0.27890 0.28702 0.29209 0.30557 0.31656 0.32141 0.33076 0.33887 0.34000 0.34030 0.34042 0.34110 0.34164 0.34185 0.34192 0.34216 0.34242 0.34250 0.34426 0.34458 0.34842 0.34869 0.35020 0.35472 0.35969 0.36734 0.37973 0.38913 0.40760 0.42120 0.42541 0.43845 0.44193 0.44807 0.46333 0.47554 0.50738 0.53964 0.55753 0.62200 0.78942 0.80368 0.90276 RFO step: Lambda=-1.05085077D-06. 1 2 3 0.00257261 0.00000259 0.00000000 0.00000272 0.00000253 0.00000253 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 R40 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 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.65296 2.82342 2.38284 2.69905 2.75379 2.45662 2.44555 2.81807 2.80774 2.60439 2.77927 2.79951 2.61418 2.56704 2.58165 2.75022 2.90646 2.09488 2.09426 2.91053 2.07731 2.09376 2.08316 2.09399 2.08947 2.08976 2.76047 2.69098 2.77090 2.67418 2.06120 2.70826 2.64837 2.06804 2.88184 2.08760 2.08765 2.08843 2.08523 2.08517 2.00656 1.95662 2.01788 2.07561 2.18961 2.05600 2.08450 2.14220 1.82889 1.80300 2.16604 2.05875 2.05840 1.93792 1.91666 1.90537 1.90643 1.91222 1.88445 1.93689 1.91689 1.90273 1.91303 1.92247 1.87065 1.92792 1.88224 1.93416 1.91562 1.92856 1.87394 1.91185 1.92915 1.92043 1.90481 1.92693 1.87035 2.15574 2.12443 2.00301 2.23574 1.91299 2.13445 2.17105 1.92280 2.18933 2.14338 2.09184 2.04795 1.92327 2.27670 2.08321 2.14627 2.09232 2.04460 2.13494 2.09222 2.05603 1.86060 1.89214 1.89180 1.96404 1.96431 1.88847 1.91356 1.93796 1.93758 1.88996 1.88998 1.89351 0.00701 -3.13648 -3.13678 -1.01830 1.02781 0.00177 -0.00318 -0.05240 -2.16265 2.05763 3.10280 0.99255 -1.07035 -0.87089 -2.98890 1.24951 2.25608 0.13807 -1.90670 -3.13290 0.00658 0.02375 -3.11995 -0.84642 -2.93984 1.29689 2.26284 0.16942 -1.87703 -0.06772 -2.16719 2.05368 3.10736 1.00788 -1.05443 -3.13246 0.00721 -0.02487 3.11480 3.13933 0.00032 0.00325 -3.13696 3.13953 -0.00293 -0.00248 3.13825 0.90069 2.97390 -1.24589 3.01695 -1.19301 0.87038 -1.20531 0.86791 2.93130 0.92942 3.04367 -1.18806 3.04969 -1.11924 0.93221 -1.17937 0.93488 2.98633 0.00423 -3.14025 -3.13539 0.00332 3.14042 0.00415 -0.00311 -3.13938 -0.00242 3.13796 3.14158 -0.00122 0.00076 -3.13893 3.13716 -0.00253 -0.00362 3.13882 3.13946 -0.00129 -3.13920 0.00157 0.00054 3.14130 -3.14020 -1.05251 1.05551 1.07093 -3.12457 -1.01655 -1.06841 1.01928 3.12730 -0.00006 0.00006 0.00005 -0.00004 -0.00009 0.00010 0.00012 0.00000 -0.00006 0.00005 -0.00002 0.00003 0.00006 0.00003 0.00000 0.00001 0.00003 0.00002 0.00002 0.00006 0.00003 0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00010 0.00001 0.00000 0.00004 -0.00002 0.00008 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00006 0.00019 -0.00025 0.00005 0.00001 -0.00006 0.00000 0.00007 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00007 0.00000 0.00003 0.00004 0.00001 -0.00001 -0.00028 0.00024 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00003 0.00000 -0.00006 0.00007 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00016 0.00016 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 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0.00013 -0.00010 0.00005 0.00005 -0.00032 0.00029 0.00004 0.00010 -0.00042 0.00032 0.00012 0.00000 -0.00011 -0.00014 0.00004 -0.00020 0.00014 -0.00001 0.00016 -0.00004 0.00001 -0.00001 0.00007 0.00009 -0.00012 -0.00008 -0.00014 0.00179 0.00190 0.00199 -0.00155 0.00216 0.00047 0.00007 0.00020 -0.00046 -0.00087 -0.00074 -0.00021 -0.00017 -0.00006 0.00081 0.00085 0.00095 0.00084 0.00118 -0.00020 0.00014 -0.00012 -0.00032 -0.00019 -0.00295 -0.00315 -0.00302 0.00025 -0.00015 -0.00002 0.00317 0.00277 0.00290 0.00145 0.00139 -0.00152 -0.00158 0.00056 0.00032 -0.00188 -0.00113 -0.00044 -0.00005 -0.00078 -0.00039 -0.00033 -0.00032 -0.00032 -0.00035 -0.00033 -0.00033 -0.00029 -0.00028 -0.00028 -0.00028 -0.00020 -0.00010 -0.00055 -0.00047 -0.00037 -0.00054 -0.00046 -0.00036 -0.00021 0.00006 -0.00052 -0.00025 -0.00022 -0.00068 0.00009 -0.00037 0.00107 0.00041 0.00084 0.00018 0.00016 -0.00018 0.00061 0.00027 -0.00036 -0.00075 0.00045 0.00007 -0.00061 -0.00024 -0.00028 0.00009 0.00011 0.00017 0.00003 0.00008 0.00014 -0.00001 -0.00023 -0.00017 -0.00032 -0.00009 0.00023 -0.00002 0.00028 -0.00050 0.00002 0.00003 0.00001 -0.00017 0.00005 -0.00007 0.00006 0.00010 -0.00004 -0.00004 -0.00006 0.00006 0.00009 0.00002 0.00012 0.00006 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00010 -0.00002 0.00004 0.00005 -0.00001 0.00014 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00002 -0.00020 0.00007 0.00028 -0.00035 -0.00002 0.00009 -0.00012 0.00005 0.00036 0.00007 -0.00006 -0.00001 -0.00026 -0.00002 0.00010 0.00032 -0.00006 -0.00007 -0.00016 -0.00013 0.00017 0.00007 0.00007 -0.00001 -0.00004 -0.00009 0.00002 0.00010 0.00002 -0.00002 -0.00022 0.00002 0.00002 0.00021 -0.00001 -0.00003 -0.00043 0.00036 0.00007 0.00004 0.00000 -0.00004 0.00011 -0.00019 0.00008 -0.00004 0.00005 -0.00001 -0.00020 0.00016 0.00004 0.00006 -0.00025 0.00019 0.00007 0.00002 -0.00009 -0.00006 -0.00001 -0.00011 0.00008 0.00000 0.00009 -0.00001 0.00000 0.00000 0.00004 0.00005 -0.00008 -0.00003 0.00003 0.00125 0.00131 0.00135 -0.00413 0.00428 0.00117 0.00096 0.00099 0.00047 0.00026 0.00030 -0.00110 -0.00099 -0.00100 -0.00035 -0.00024 -0.00025 0.00029 0.00043 -0.00049 -0.00035 -0.00096 -0.00101 -0.00095 -0.00270 -0.00275 -0.00269 0.00099 0.00085 0.00086 0.00279 0.00265 0.00266 0.00072 0.00079 -0.00111 -0.00104 0.00177 0.00228 -0.00271 -0.00194 -0.00033 -0.00007 -0.00058 -0.00031 -0.00028 -0.00035 -0.00030 -0.00027 -0.00034 -0.00029 -0.00020 -0.00027 -0.00022 -0.00015 -0.00012 -0.00003 -0.00038 -0.00035 -0.00026 -0.00031 -0.00028 -0.00019 0.00039 -0.00018 0.00026 -0.00031 0.00010 -0.00044 0.00023 -0.00032 0.00033 -0.00034 0.00081 0.00014 0.00004 -0.00029 0.00057 0.00024 -0.00043 -0.00069 0.00040 0.00014 -0.00048 -0.00023 -0.00016 0.00009 0.00006 0.00010 0.00001 0.00006 0.00010 0.00001 -0.00012 -0.00008 -0.00017 2.65287 2.82365 2.38282 2.69932 2.75329 2.45664 2.44558 2.81808 2.80757 2.60443 2.77921 2.79957 2.61427 2.56700 2.58161 2.75016 2.90652 2.09497 2.09429 2.91064 2.07736 2.09376 2.08319 2.09403 2.08949 2.08980 2.76037 2.69096 2.77094 2.67424 2.06119 2.70841 2.64833 2.06804 2.88185 2.08760 2.08765 2.08843 2.08527 2.08520 2.00654 1.95642 2.01795 2.07589 2.18926 2.05598 2.08459 2.14208 1.82894 1.80336 2.16611 2.05869 2.05838 1.93765 1.91664 1.90547 1.90674 1.91216 1.88438 1.93673 1.91675 1.90289 1.91310 1.92254 1.87064 1.92788 1.88216 1.93418 1.91573 1.92858 1.87392 1.91163 1.92917 1.92046 1.90502 1.92693 1.87033 2.15531 2.12479 2.00308 2.23578 1.91299 2.13441 2.17116 1.92261 2.18941 2.14334 2.09189 2.04794 1.92307 2.27686 2.08325 2.14633 2.09207 2.04478 2.13501 2.09224 2.05594 1.86054 1.89214 1.89168 1.96413 1.96431 1.88857 1.91354 1.93796 1.93757 1.89000 1.89003 1.89344 0.00698 -3.13645 -3.13552 -1.01699 1.02916 -0.00237 0.00111 -0.05124 -2.16169 2.05863 3.10327 0.99282 -1.07005 -0.87199 -2.98989 1.24852 2.25573 0.13783 -1.90695 -3.13262 0.00701 0.02327 -3.12029 -0.84738 -2.94085 1.29595 2.26013 0.16667 -1.87972 -0.06673 -2.16634 2.05454 3.11015 1.01053 -1.05177 -3.13174 0.00799 -0.02598 3.11375 3.14110 0.00260 0.00054 -3.13890 3.13920 -0.00299 -0.00306 3.13794 0.90040 2.97355 -1.24619 3.01668 -1.19335 0.87009 -1.20551 0.86764 2.93108 0.92927 3.04355 -1.18810 3.04931 -1.11959 0.93195 -1.17968 0.93460 2.98614 0.00462 -3.14043 -3.13514 0.00300 3.14052 0.00371 -0.00288 -3.13969 -0.00209 3.13763 -3.14079 -0.00108 0.00080 -3.13922 3.13773 -0.00229 -0.00406 3.13813 3.13986 -0.00115 -3.13968 0.00134 0.00038 3.14140 -3.14014 -1.05240 1.05552 1.07099 -3.12446 -1.01654 -1.06853 1.01921 3.12713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000047 0.009953 0.002573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.906030e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 18 18 19 20 20 22 22 22 23 23 23 17 22 17 8 9 10 10 11 12 15 13 14 17 16 19 21 13 24 25 14 26 27 28 29 30 31 16 18 19 20 32 21 21 33 23 34 35 36 37 38 1.4039 1.4941 1.2609 1.4283 1.4572 1.3 1.2941 1.4913 1.4858 1.3782 1.4707 1.4814 1.3834 1.3584 1.3661 1.4554 1.538 1.1086 1.1082 1.5402 1.0993 1.108 1.1024 1.1081 1.1057 1.1059 1.4608 1.424 1.4663 1.4151 1.0907 1.4332 1.4015 1.0944 1.525 1.1047 1.1047 1.1051 1.1035 1.1034 -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 = 0.0|-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 = 0.0001|-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 = 0.0|-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 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 A66 A67 A68 A69 A70 17 8 11 11 12 13 13 14 3 3 4 4 5 6 6 6 13 13 24 6 6 6 14 14 26 7 7 7 11 11 28 7 7 7 12 12 30 6 6 16 8 8 15 1 1 2 15 15 20 9 9 16 18 18 21 10 10 19 1 1 1 23 23 34 22 22 22 36 36 37 1 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 9 12 15 15 14 17 17 16 19 5 21 21 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 16 18 18 15 19 19 2 7 7 20 32 32 16 21 21 21 33 33 19 20 20 23 34 35 34 35 35 36 37 38 37 38 38 114.9675 112.1058 115.6159 118.9236 125.4553 117.8002 119.4331 122.7392 104.7878 103.3046 124.1049 117.9577 117.9374 111.0345 109.8166 109.1698 109.2302 109.5623 107.971 110.9754 109.8295 109.0182 109.6087 110.1493 107.1805 110.4618 107.8447 110.819 109.7572 110.4984 107.3687 109.5408 110.5319 110.0327 109.1374 110.4052 107.1634 123.5147 121.7209 114.7643 128.0985 109.6062 122.2952 124.3923 110.1681 125.4396 122.8069 119.8534 117.3391 110.1953 130.4455 119.3592 122.9721 119.8811 117.1467 122.3228 119.8751 117.802 106.6045 108.4119 108.392 112.5314 112.5469 108.2016 109.6386 111.0368 111.015 108.2867 108.2878 108.4903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 22 22 17 17 17 9 8 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 17 17 17 13 13 13 17 17 17 13 13 14 14 3 3 3 3 4 4 5 5 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 18 18 6 6 16 16 8 8 15 15 15 15 32 32 9 9 16 16 18 18 33 33 1 1 1 34 34 34 35 35 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 17 17 22 22 22 8 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 19 19 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 2 7 23 34 35 16 19 13 24 25 13 24 25 14 26 27 14 26 27 16 18 16 18 11 28 29 11 28 29 12 30 31 12 30 31 1 2 1 2 15 19 16 21 19 20 19 20 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 8 19 8 19 20 32 20 32 9 21 9 21 21 33 21 33 10 20 10 20 10 19 10 19 36 37 38 36 37 38 36 37 0.4016 -179.7073 -179.724 -58.3446 58.8891 0.1011 -0.1819 -3.0024 -123.9106 117.8938 177.7772 56.869 -61.3266 -49.8985 -171.2516 71.5918 129.2638 7.9107 -109.2459 -179.5022 0.3772 1.3609 -178.7598 -48.4963 -168.4403 74.3066 129.6511 9.7071 -107.546 -3.8799 -124.1709 117.6673 178.0384 57.7473 -60.4145 -179.4768 0.413 -1.4251 178.4647 179.8701 0.0183 0.1862 -179.7345 179.882 -0.1677 -0.142 179.8083 51.6055 170.3922 -71.3843 172.8587 -68.3546 49.8689 -69.0591 49.7276 167.9512 53.2516 174.3894 -68.0711 174.7343 -64.128 53.4116 -67.5731 53.5646 171.1042 0.2421 -179.923 -179.6448 0.19 179.9328 0.2378 -0.178 -179.873 -0.1387 179.7921 -180.0008 -0.0699 0.0436 -179.8473 179.7458 -0.1451 -0.2076 179.841 179.8776 -0.0737 -179.8628 0.0897 0.0309 179.9834 -179.9201 -60.3042 60.4763 61.3595 -179.0246 -58.244 -61.2152 58.4007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.16959999999983 AuxInfo=1/0/N:23,22,18,20,11,12,13,14,15,21,16,19,17,8,9,6,7,10,2,4,5,1,3/E:(5,6)(7,8)(20,21)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1,20.1,21.1/rA:38OO1OO1O1NNN2N2NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s5;s6;s6;s7s11;s7s12;s6;s8s15;s1s2s7;s15;s9s16;s18;s10s19s20;s1;s22;s11;s11;s12;s12;s13;s13;s14;s14;s18;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289093 0.000000 8.400625 8.917120 0.000000 11.388864 11.365420 5.572625 0.000000 11.342979 11.543797 4.100860 2.195183 0.000000 4.986801 5.064041 4.382274 6.503475 6.512037 0.000000 2.299799 2.323961 6.728299 9.347811 9.384844 2.889296 0.000000 7.072830 7.546967 1.384384 5.858823 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10.216573 10.665476 1.525003 0.000000 5.631320 4.781380 6.244028 6.786193 7.479263 2.138606 3.420500 4.989192 6.367553 6.478973 1.108562 3.277033 2.172002 3.933084 2.754419 4.150808 4.501715 2.769600 5.174721 4.098845 5.148403 6.896260 8.021796 0.000000 4.617431 4.016197 6.253395 6.837702 7.516639 2.130119 2.798707 4.992153 6.388535 6.522876 1.108237 3.231189 2.176047 3.328663 2.774557 4.166492 3.649579 2.817489 5.202010 4.149250 5.189488 5.800342 6.858611 1.793098 0.000000 4.791010 5.760462 3.413731 7.414580 6.817330 2.126981 3.417995 2.049755 4.411776 6.444426 3.448661 1.099263 3.780907 2.171845 2.663751 2.592407 4.648917 4.080534 4.005714 5.053633 5.067865 6.265113 6.661730 4.153087 4.047243 0.000000 4.615228 5.004895 4.825023 8.173691 7.889587 2.123223 2.786866 3.459072 5.698450 7.352296 2.867707 1.107971 2.730165 2.185273 3.183642 3.666283 4.091921 4.411671 5.096348 5.608030 5.928375 6.074071 6.770821 3.366501 3.809401 1.776373 0.000000 3.877755 2.359978 7.821321 9.087461 9.691197 3.441488 2.090905 6.419257 8.252691 8.740441 2.174169 3.776389 1.102363 3.429296 4.620444 5.929655 2.500431 4.959354 7.183417 6.354405 7.357194 4.862761 6.211105 2.559308 2.443877 4.861022 3.812282 0.000000 4.255581 3.473480 6.889621 8.938893 9.225242 2.854896 2.132924 5.485143 7.491538 8.412764 2.187931 2.788215 1.108094 2.930241 4.132267 5.225391 3.122579 4.819545 6.573888 6.204108 6.987506 5.488781 6.635381 2.453972 3.092677 3.857663 2.375796 1.781116 0.000000 2.615750 4.036550 5.814783 9.576410 9.196907 3.439094 2.136876 4.527037 6.859394 8.723522 3.931146 2.170562 3.287381 1.105701 4.573470 4.968325 2.826817 5.804375 6.397731 7.018607 7.309185 4.013221 4.420212 4.867203 4.408052 2.525770 2.469949 4.141810 3.435419 0.000000 2.667435 4.028695 5.337677 8.420569 8.193671 2.822201 2.130718 4.083028 6.128892 7.646446 3.339195 2.186953 3.241953 1.105855 3.720857 4.211364 2.836088 4.784387 5.523926 5.926111 6.273431 4.062845 4.488470 4.420356 3.410289 2.476390 3.100091 4.015890 3.867192 1.779648 0.000000 6.759921 6.259358 5.622065 4.761767 5.754299 2.701081 4.829055 4.679864 5.281014 4.619705 2.484515 4.186533 3.999566 4.949158 2.182620 3.437223 5.867117 1.090738 3.930004 2.147092 3.431504 8.012555 8.962721 2.215867 2.273363 4.662461 4.681147 4.369575 4.528113 6.005107 4.988945 0.000000 8.903646 8.642741 5.598262 2.380552 3.926709 4.624208 7.109849 5.241854 4.656388 2.641473 4.872472 5.993445 6.408620 6.935910 3.473810 3.900337 8.172163 2.177900 3.409598 1.094359 2.135713 10.162135 10.948727 4.570020 4.626948 6.094131 6.536728 6.830299 6.862902 7.943160 6.793181 2.461338 0.000000 2.120217 2.695345 9.747396 11.955070 12.194528 6.493793 3.965287 8.494117 10.446821 11.459352 5.970944 6.122233 5.065082 4.645567 7.578576 8.445942 2.692641 8.191405 9.693948 9.426436 10.135659 1.104711 2.199348 6.908125 5.650965 6.757239 6.602691 4.847539 5.800220 4.728914 4.421228 7.873879 9.995919 0.000000 2.119978 2.707354 10.013753 12.775283 12.876663 6.768352 3.964448 8.711573 10.884261 12.187656 6.297160 6.108351 5.070094 4.652032 8.015214 8.836810 2.696356 8.804547 10.205386 10.127960 10.790826 1.104736 2.199558 7.169964 6.284229 6.773412 6.315968 4.923572 5.491851 4.397147 4.783778 8.528313 10.786602 1.789763 0.000000 3.392949 4.892419 10.609320 13.660225 13.549980 8.136739 5.675499 9.493658 11.518466 13.002259 7.956607 7.394895 7.011782 5.860841 9.196167 9.768113 4.576777 10.037984 11.021365 11.216230 11.696011 2.163293 1.105148 8.968178 7.773382 7.766337 7.837060 7.022736 7.563175 5.503782 5.568302 9.915684 11.911317 2.547087 2.546408 0.000000 2.676397 4.687163 9.306559 12.905390 12.589162 7.135125 4.807176 8.204691 10.346842 12.128897 7.186974 6.158689 6.227292 4.690883 8.221263 8.651417 4.005492 9.243834 9.958988 10.431844 10.788118 2.179764 1.103456 8.208426 7.213860 6.428043 6.515322 6.484229 6.618126 4.093043 4.535617 9.257309 11.238596 3.114439 2.549151 1.790040 0.000000 2.677497 4.680061 9.021460 12.095067 11.892035 6.876596 4.808895 7.975468 9.887529 11.398136 6.903807 6.174236 6.224016 4.686196 7.797555 8.253478 4.003479 8.662886 9.435842 9.753269 10.134115 2.179467 1.103426 7.981529 6.670021 6.413056 6.795427 6.427040 6.877175 4.449638 4.153184 8.658909 10.482917 2.547599 3.114386 1.790029 1.790939 0.000000 0.5963450 0.0990639 0.0921081 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11418 LenP2D= 36096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1152.17180188446 -1152.20461817363 -0.032816289164 -1152.23830134131 -0.033683167683 -1149.89928773426 2.339013607049 -1152.54553626484 -2.646248530581 -1152.45887357884 0.086662686006 -1152.61396801244 -0.155094433605 -1152.64681149356 -0.032843481113 -1152.65494889794 -0.008137404382 -1152.65729496120 -0.002346063266 -1152.65765776840 -0.000362807200 -1152.65774805150 -0.000090283095 -1152.65775786921 -0.000009817714 -1152.65782512979 -0.000067260574 -1152.65782433998 0.000000789806 -1152.65782539261 -0.000001052628 -1152.65782539723 -0.000000004624 -1152.65782555062 -0.000000153387 -1152.65782556138 -0.000000010758 -1152.65782556338 -0.000000002000 -1152.65782556357 -0.000000000195 -1152.65782556358 -0.000000000012 -1152.65782556 22 1.148929854996e+03 -6.459738555640e+03 2.274854465408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754141. IVT= 225066 IEndB= 225066 NGot= 2818572288 MDV= 2242707808 LenX= 2242707808 LenY= 2242639767 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.66448599e+00 8.10446939e-01 -5.91684034e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 7 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 1 -0.023866116 -0.018457542 -0.017360709 0.020258874 0.030331482 0.028625798 0.003440967 -0.025199016 0.007532065 -0.012399052 0.051645682 -0.014781384 -0.017854004 -0.044050204 0.010130592 -0.028640581 -0.004767440 0.000572148 0.015998497 -0.003040355 -0.003136648 0.042310247 -0.008318278 0.005866027 -0.044678694 -0.008736300 -0.001300570 0.001105086 0.000448179 -0.000270679 0.004817363 0.003542229 -0.005996274 0.009678431 -0.004378994 0.007231173 0.004056999 -0.003372127 0.006837056 0.004581141 0.003030584 -0.008189980 0.007384639 0.022216293 -0.007325300 -0.007079171 -0.003560270 -0.005399523 -0.036517823 -0.008115129 -0.007173632 0.002934182 0.003869713 0.004915967 0.009597616 -0.002612068 0.000713589 -0.001459002 0.003188473 0.000915006 0.031394935 0.014292748 -0.000384703 0.027644838 -0.000531228 -0.001200132 -0.008301946 -0.004805575 -0.004398367 -0.005335518 0.001312284 0.002210954 0.003453424 0.007966812 -0.004859341 -0.004720592 -0.001613040 -0.000459678 0.000021535 -0.007637415 0.003981916 0.003365904 0.003691109 0.000037176 -0.006127327 0.001401296 0.009996981 0.001408232 -0.004331027 -0.000314710 -0.003978419 -0.002243647 -0.010954549 0.002333400 0.001632995 -0.000468564 -0.005235942 0.000699389 -0.001490365 0.002110459 0.007215053 0.002601787 0.002480672 0.002842943 0.007041455 0.006225832 0.000891395 0.000614728 0.000022177 -0.006441598 0.002073030 -0.000431261 0.001992595 -0.006432341 0.051645682 0.013308579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1152.68582447340 -1152.68593710827 -0.000112634878 -1152.68592853052 0.000008577752 -1152.68593814607 -0.000009615549 -1152.68590541213 0.000032733943 -1152.68589240297 0.000013009158 -1152.68590582685 -0.000013423883 -1152.68590617253 -0.000000345681 -1152.68590638302 -0.000000210490 -1152.68590641012 -0.000000027095 -1152.68590641176 -0.000000001641 -1152.68590641216 -0.000000000405 -1152.68590641221 -0.000000000048 -1152.68590641224 -0.000000000025 -1152.68590641 14 1.147655089020e+03 -6.448402345462e+03 2.270157331604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754141. IVT= 225066 IEndB= 225066 NGot= 2818572288 MDV= 2242707808 LenX= 2242707808 LenY= 2242639767 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V -18.900981 -18.812654 -18.787197 -18.784740 -18.756894 -14.201483 -14.101784 -14.091756 -14.089230 -14.058580 -10.055420 -10.017348 -10.001080 -9.994499 -9.983200 -9.982458 -9.973900 -9.973600 -9.968822 -9.966619 -9.958227 -9.948343 -9.905354 -1.097369 -1.094933 -1.019338 -0.939425 -0.939240 -0.934627 -0.887937 -0.861151 -0.849960 -0.787678 -0.759992 -0.750773 -0.720206 -0.700982 -0.658765 -0.649875 -0.638865 -0.607378 -0.599190 -0.573272 -0.556211 -0.522337 -0.516932 -0.510041 -0.503943 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 1.13238 0.85933 0.94717 0.90219 1.07237 1.16482 1.18383 0.28145 0.37552 0.38382 1.13251 0.85920 0.97107 0.85949 1.18661 1.05768 1.13992 0.38289 0.29064 0.41835 1.13295 0.85850 1.01094 0.93107 0.91405 1.15680 1.18014 0.18347 0.35312 0.40397 1.13275 0.85885 0.98889 0.92886 1.27228 0.92815 1.08785 0.41997 0.22489 0.38969 1.13278 0.85879 0.99368 0.93183 1.20168 1.01287 1.06501 0.36961 0.25134 0.37352 1.15915 0.83108 0.81641 0.71870 0.97331 0.95556 1.14415 0.11555 0.06630 0.35621 1.15912 0.83118 0.81562 0.67294 0.98356 0.99668 1.11935 0.14392 0.13843 0.30099 1.16031 0.82959 0.93548 0.85944 0.91374 0.92748 0.89751 0.19015 0.10007 0.27392 1.16053 0.82933 0.96002 0.87401 0.90962 0.87843 0.88560 0.16454 0.07698 0.25232 1.15964 0.83050 0.89163 0.64073 0.99235 0.94676 0.97858 0.19139 0.05270 0.30158 1.17430 0.81420 0.73283 0.64537 0.87642 0.81124 0.95337 0.07234 0.09161 0.19569 1.17426 0.81413 0.72798 0.69520 0.87533 0.83862 0.94223 0.08262 0.12561 0.19271 1.17426 0.81419 0.72619 0.68180 0.86599 0.89886 0.88871 0.08189 0.17208 0.15029 1.17431 0.81425 0.73457 0.61896 0.86267 0.83097 0.94521 0.06249 0.10057 0.18163 1.17437 0.81401 0.76882 0.29617 0.83952 0.93520 0.80145 -0.05633 -0.11999 0.14563 1.17432 0.81376 0.76758 0.42417 0.89866 0.87194 0.83870 0.08552 -0.03810 0.22095 1.17449 0.81439 0.79766 0.12910 0.85257 0.82845 0.79823 0.07647 0.09093 0.12937 1.17426 0.81413 0.74131 0.56110 0.90495 0.91423 0.83171 0.04692 0.08652 0.25620 1.17433 0.81376 0.77184 0.39601 0.88271 0.89838 0.82766 0.12540 -0.05838 0.21690 1.17441 0.81394 0.75646 0.59477 0.90497 0.95901 0.73746 0.16708 0.11614 0.20149 1.17424 0.81402 0.75506 0.34500 0.80554 0.91859 0.89090 -0.04144 -0.25583 0.18962 1.17445 0.81422 0.75137 0.59486 0.70316 0.94530 0.92249 0.05963 0.10318 0.14101 1.17422 0.81436 0.72612 0.68271 0.92545 0.88378 0.91167 0.21034 0.15043 0.19306 0.51093 0.24784 0.51063 0.23893 0.50486 0.16979 0.51228 0.24856 0.50380 0.20882 0.51355 0.25135 0.51025 0.24331 0.51139 0.24227 0.51646 0.21846 0.50423 0.20433 0.51330 0.25746 0.51341 0.25773 0.50692 0.27725 0.50879 0.26249 0.50875 0.26200 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 38 O O O O O N 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 H -0.302872 -0.298380 -0.125028 -0.232167 -0.191114 -0.136423 -0.161782 -0.087679 0.008615 0.014145 -0.367386 -0.468692 -0.454270 -0.325613 0.401132 -0.057504 0.308359 -0.331341 -0.048626 -0.425750 0.404305 -0.209668 -0.672140 0.241237 0.250439 0.325354 0.239167 0.287375 0.235094 0.246442 0.246346 0.265081 0.291440 0.229236 0.228860 0.215829 0.228722 0.229254 0.00000 3.63960508e+00 5.55760282e-01 1.04266394e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2510 1.4126 2.6502 9.7262 -181.7210 -141.1747 -130.3011 -16.4154 -19.7184 0.9495 -30.6554 9.8909 20.7645 -16.4154 -19.7184 0.9495 305.6814 23.2747 73.6876 -8.9614 -84.7643 47.4446 9.8437 -3.6661 32.9697 -8.1819 -13133.5199 -1650.6140 -801.0201 -365.5833 -1207.0025 -110.5070 -96.0251 -254.1757 -91.3651 -2586.9377 -2136.1456 -407.8448 -28.4828 -124.9280 15.1009 0 -1152.6859064 4.6E-9 6.823E-5 -22.791538,7.3536205,15.4379175,-12.2044684,-14.660155,0.7059196 C01 [X(C13H15N5O5)] 3.6396051 0.5557603 1.0426639 @ -0.000084809 0.000018800 0.000088123 0.000017781 0.000042717 0.000010912 0.000058734 0.000035823 -0.000349606 -0.000030033 0.000094073 -0.000008780 -0.000052763 -0.000105679 -0.000032408 0.000117621 -0.000020410 0.000063497 -0.000088235 0.000015439 0.000121193 -0.000099969 -0.000037491 0.000220923 0.000063001 -0.000059844 0.000303620 0.000072749 0.000011219 0.000044859 0.000010232 -0.000015416 0.000013761 -0.000075669 0.000028049 0.000011021 -0.000001729 -0.000036127 -0.000036253 0.000069456 -0.000090652 -0.000077202 -0.000133279 0.000038244 -0.000075634 0.000149237 0.000022274 -0.000024123 0.000060031 -0.000055530 -0.000084522 0.000027740 0.000020874 -0.000012680 -0.000028857 -0.000040229 -0.000087824 -0.000091778 -0.000075275 -0.000033904 0.000030464 0.000106204 -0.000033976 0.000052678 0.000028532 -0.000048180 0.000010028 -0.000005527 -0.000012674 -0.000037631 0.000000326 -0.000001922 0.000018406 0.000026353 -0.000005459 -0.000061565 -0.000005180 0.000003688 0.000010004 -0.000009532 0.000003219 0.000026879 -0.000002529 0.000010096 -0.000004998 -0.000000652 0.000030357 0.000022683 0.000033160 -0.000024118 -0.000024682 -0.000005750 -0.000028342 -0.000026700 -0.000011192 0.000010291 0.000026839 0.000014479 0.000015147 0.000006183 0.000023367 0.000009944 0.000001608 -0.000002552 0.000018498 0.000005019 0.000019056 0.000000797 -0.000003154 -0.000007074 0.000003325 -0.000011525 0.000007651 -0.000005663 306.16959999999983 AuxInfo=1/0/N:23,22,18,20,11,12,13,14,15,21,16,19,17,8,9,6,7,10,2,4,5,1,3/E:(5,6)(7,8)(20,21)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1,20.1,21.1/rA:38OO1OO1O1NNN2N2NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s5;s6;s6;s7s11;s7s12;s6;s8s15;s1s2s7;s15;s9s16;s18;s10s19s20;s1;s22;s11;s11;s12;s12;s13;s13;s14;s14;s18;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000148957 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H15N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.16959999999983 0 1 AuxInfo=1/0/N:23,22,18,20,11,12,13,14,15,21,16,19,17,8,9,6,7,10,2,4,5,1,3/E:(5,6)(7,8)(20,21)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1,20.1,21.1/rA:38OO1OO1O1NNN2N2NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s5;s6;s6;s7s11;s7s12;s6;s8s15;s1s2s7;s15;s9s16;s18;s10s19s20;s1;s22;s11;s11;s12;s12;s13;s13;s14;s14;s18;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3935.inp" -scrdir="/scratch/" chk=000148957-Freq.chk nprocshared=8 mem=21GB #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 000148957 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 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 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 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| 0.000459 0.000102 0.092022 0.027850 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.267718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1877.9040280530 260 612 260 84 84 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 38 38 38 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 0 306.16959999999983 AuxInfo=1/0/N:23,22,18,20,11,12,13,14,15,21,16,19,17,8,9,6,7,10,2,4,5,1,3/E:(5,6)(7,8)(20,21)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1,20.1,21.1/rA:38OO1OO1O1NNN2N2NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s5;s6;s6;s7s11;s7s12;s6;s8s15;s1s2s7;s15;s9s16;s18;s10s19s20;s1;s22;s11;s11;s12;s12;s13;s13;s14;s14;s18;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358117 0.000000 7.946053 8.977526 0.000000 10.784692 10.819114 5.740553 0.000000 10.785171 11.260145 4.242096 2.291585 0.000000 4.849645 4.975332 4.418961 6.449977 6.530294 0.000000 2.285552 2.350867 6.674144 9.108560 9.253170 2.854559 0.000000 6.656051 7.582316 1.428274 5.976499 4.972399 3.060961 5.266786 0.000000 8.782881 9.598460 1.457241 4.394729 2.785003 4.823169 7.375173 2.393744 0.000000 10.138174 10.396005 4.476740 1.299987 1.294130 5.780999 8.507106 4.838621 3.103403 0.000000 4.626357 4.067949 5.881589 7.023754 7.521900 1.491257 2.471866 4.546517 6.155499 6.595486 0.000000 4.188754 4.815306 4.343419 7.615441 7.334068 1.485794 2.468435 2.921995 5.164659 6.784566 2.519382 0.000000 3.669036 2.848564 6.797403 8.550765 8.938509 2.497175 1.470728 5.382572 7.314376 8.073730 1.538034 2.688356 0.000000 2.669725 3.697141 5.463041 8.665126 8.466828 2.493610 1.481438 4.100495 6.325035 7.890014 2.928720 1.540185 2.527851 0.000000 6.026394 6.220985 3.645614 5.111800 5.169238 1.378182 4.172785 2.535338 3.704694 4.403727 2.472088 2.546089 3.784165 3.663081 0.000000 6.770433 7.348110 2.208100 4.864706 4.292292 2.501293 5.145979 1.358420 2.323675 3.856848 3.848506 3.046759 4.996163 4.264584 1.460780 0.000000 1.403884 1.260946 7.894731 10.220006 10.442591 4.173894 1.383364 6.516635 8.607217 9.674387 3.601403 3.790813 2.465021 2.514958 5.437704 6.417651 0.000000 6.895778 6.743952 4.574781 4.178407 4.831286 2.447635 5.010950 3.736694 4.190304 3.793182 2.849697 3.846555 4.372686 4.803258 1.424006 2.429892 6.162839 0.000000 8.119938 8.670842 2.214994 3.685334 2.828765 3.838751 6.540668 2.309127 1.366150 2.530301 5.032269 4.512717 6.320734 5.689435 2.563727 1.466296 7.779969 2.841199 0.000000 8.175953 8.114470 4.564917 2.763707 3.630269 3.751929 6.383134 4.148936 3.746278 2.472660 4.263536 5.038423 5.787673 6.054363 2.492786 2.805981 7.520275 1.415116 2.427265 0.000000 8.747986 9.002683 3.635564 2.362621 2.357458 4.327309 7.068529 3.644712 2.541764 1.455353 5.195133 5.345784 6.648986 6.461465 2.949448 2.502905 8.260278 2.474935 1.433152 1.401459 0.000000 1.494089 2.764693 9.359393 12.072006 12.137703 6.292538 3.653217 8.103452 10.189036 11.474761 5.931792 5.682613 4.904745 4.162248 7.448239 8.213225 2.444164 8.230277 9.529421 9.496252 10.111100 0.000000 2.420776 4.256568 9.526925 12.677212 12.521443 7.085721 4.698236 8.397512 10.448704 11.986651 6.989533 6.307198 6.087584 4.778307 8.143599 8.688458 3.719956 9.035374 9.957896 10.216573 10.665476 1.525003 0.000000 5.631319 4.781380 6.244028 6.786192 7.479263 2.138605 3.420500 4.989192 6.367553 6.478973 1.108561 3.277032 2.172002 3.933084 2.754419 4.150808 4.501716 2.769600 5.174721 4.098846 5.148403 6.896259 8.021795 0.000000 4.617430 4.016197 6.253395 6.837703 7.516640 2.130118 2.798707 4.992154 6.388536 6.522877 1.108237 3.231190 2.176047 3.328664 2.774558 4.166492 3.649579 2.817489 5.202011 4.149251 5.189488 5.800341 6.858611 1.793098 0.000000 4.791009 5.760462 3.413731 7.414580 6.817330 2.126981 3.417995 2.049755 4.411776 6.444426 3.448661 1.099263 3.780907 2.171846 2.663752 2.592407 4.648917 4.080535 4.005715 5.053634 5.067865 6.265112 6.661730 4.153087 4.047243 0.000000 4.615227 5.004895 4.825023 8.173690 7.889587 2.123223 2.786866 3.459072 5.698450 7.352296 2.867707 1.107970 2.730165 2.185273 3.183642 3.666282 4.091921 4.411671 5.096348 5.608030 5.928375 6.074070 6.770821 3.366501 3.809401 1.776373 0.000000 3.877755 2.359978 7.821321 9.087461 9.691197 3.441488 2.090905 6.419258 8.252691 8.740441 2.174170 3.776390 1.102364 3.429297 4.620444 5.929655 2.500432 4.959354 7.183418 6.354406 7.357194 4.862761 6.211105 2.559308 2.443877 4.861022 3.812282 0.000000 4.255581 3.473480 6.889622 8.938893 9.225242 2.854897 2.132923 5.485144 7.491538 8.412764 2.187932 2.788215 1.108094 2.930241 4.132268 5.225391 3.122580 4.819545 6.573889 6.204109 6.987506 5.488781 6.635381 2.453972 3.092677 3.857664 2.375796 1.781115 0.000000 2.615750 4.036550 5.814784 9.576410 9.196907 3.439095 2.136877 4.527038 6.859394 8.723522 3.931146 2.170562 3.287381 1.105701 4.573470 4.968325 2.826817 5.804375 6.397732 7.018607 7.309185 4.013220 4.420212 4.867203 4.408053 2.525770 2.469949 4.141811 3.435419 0.000000 2.667435 4.028696 5.337677 8.420568 8.193671 2.822201 2.130719 4.083029 6.128892 7.646446 3.339195 2.186953 3.241953 1.105855 3.720857 4.211363 2.836088 4.784388 5.523926 5.926111 6.273431 4.062844 4.488470 4.420356 3.410290 2.476389 3.100091 4.015891 3.867193 1.779648 0.000000 6.759920 6.259358 5.622064 4.761767 5.754299 2.701080 4.829056 4.679863 5.281014 4.619705 2.484515 4.186534 3.999566 4.949159 2.182620 3.437223 5.867117 1.090738 3.930004 2.147092 3.431504 8.012554 8.962721 2.215867 2.273363 4.662462 4.681147 4.369575 4.528113 6.005107 4.988945 0.000000 8.903646 8.642741 5.598261 2.380552 3.926709 4.624208 7.109849 5.241854 4.656388 2.641473 4.872471 5.993444 6.408619 6.935910 3.473809 3.900337 8.172163 2.177899 3.409598 1.094358 2.135713 10.162134 10.948727 4.570019 4.626948 6.094131 6.536727 6.830299 6.862902 7.943159 6.793181 2.461337 0.000000 2.120217 2.695346 9.747396 11.955070 12.194528 6.493793 3.965287 8.494118 10.446821 11.459352 5.970944 6.122234 5.065083 4.645567 7.578576 8.445942 2.692640 8.191405 9.693948 9.426437 10.135659 1.104711 2.199348 6.908124 5.650965 6.757239 6.602691 4.847539 5.800220 4.728914 4.421229 7.873879 9.995919 0.000000 2.119979 2.707354 10.013753 12.775282 12.876663 6.768351 3.964448 8.711573 10.884261 12.187656 6.297160 6.108351 5.070094 4.652031 8.015214 8.836810 2.696356 8.804548 10.205386 10.127961 10.790826 1.104736 2.199558 7.169964 6.284229 6.773412 6.315968 4.923572 5.491851 4.397147 4.783778 8.528313 10.786601 1.789763 0.000000 3.392949 4.892419 10.609320 13.660225 13.549980 8.136739 5.675500 9.493658 11.518466 13.002259 7.956607 7.394895 7.011782 5.860841 9.196168 9.768113 4.576777 10.037984 11.021366 11.216231 11.696011 2.163293 1.105148 8.968177 7.773382 7.766337 7.837060 7.022736 7.563175 5.503782 5.568302 9.915684 11.911317 2.547087 2.546408 0.000000 2.676397 4.687163 9.306559 12.905389 12.589161 7.135125 4.807176 8.204691 10.346842 12.128897 7.186973 6.158689 6.227292 4.690882 8.221263 8.651416 4.005491 9.243834 9.958988 10.431843 10.788118 2.179764 1.103456 8.208425 7.213859 6.428042 6.515321 6.484229 6.618126 4.093042 4.535616 9.257309 11.238596 3.114440 2.549151 1.790041 0.000000 2.677498 4.680062 9.021460 12.095067 11.892034 6.876595 4.808896 7.975468 9.887529 11.398136 6.903807 6.174236 6.224016 4.686196 7.797555 8.253478 4.003479 8.662886 9.435843 9.753270 10.134114 2.179467 1.103427 7.981529 6.670021 6.413056 6.795427 6.427041 6.877176 4.449638 4.153184 8.658909 10.482917 2.547599 3.114387 1.790029 1.790939 0.000000 C13H15N5O5 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 0 306.16959999999983 AuxInfo=1/0/N:23,22,18,20,11,12,13,14,15,21,16,19,17,8,9,6,7,10,2,4,5,1,3/E:(5,6)(7,8)(20,21)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1,20.1,21.1/rA:38OO1OO1O1NNN2N2NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s5;s6;s6;s7s11;s7s12;s6;s8s15;s1s2s7;s15;s9s16;s18;s10s19s20;s1;s22;s11;s11;s12;s12;s13;s13;s14;s14;s18;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5963450 0.0990639 0.0921081 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= 14196 NPrTT= 73681 LenC2= 11418 LenP2D= 36096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 241 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1152.19378801930 -1152.19875316328 -0.004965143974 -1152.17035186592 0.028401297353 -1150.27961252489 1.890739341036 -1150.27966104294 -0.000048518057 -1148.64191702273 1.637744020213 -1150.20779059689 -1.565873574163 -1121.09398493668 29.113805660209 -1149.92063396656 -28.826649029880 -1152.34599815341 -2.425364186841 -1151.67571421898 0.670283934425 -1152.05790892164 -0.382194702657 -1152.63729387790 -0.579384956260 -1152.58885904705 0.048434830848 -1152.58503581754 0.003823229513 -1152.67906827025 -0.094032452710 -1152.68506732928 -0.005999059036 -1152.68570969885 -0.000642369565 -1152.68583357782 -0.000123878978 -1152.68584763698 -0.000014059160 -1152.68584848905 -0.000000852061 -1152.68584879886 -0.000000309816 -1152.68584885074 -0.000000051875 -1152.68584886327 -0.000000012531 -1152.68584886399 -0.000000000725 -1152.68584886415 -0.000000000163 -1152.68584886418 -0.000000000028 -1152.68584886 27 1.147655305564e+03 -6.448402854752e+03 2.270157672271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754569. IVT= 225494 IEndB= 225494 NGot= 2818572288 MDV= 2242707380 LenX= 2242707380 LenY= 2242639339 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540487. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.75D+03 3.65D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.15D+03 9.83D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 4.34D+00 1.59D-01. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.67D-03 8.60D-03. 88 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.45D-06 9.82D-05. 23 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.22D-10 1.77D-06. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.78D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 569 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.812 -6.261 199.760 -31.384 -10.243 126.074 752.345 -58.810 501.578 -134.572 -51.685 235.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2889.600S 2017-07-22T14:37:17.000+02:00 -18.90097 -18.81266 -18.78719 -18.78474 -18.75690 -14.20148 -14.10177 -14.09175 -14.08924 -14.05859 -10.05543 -10.01733 -10.00106 -9.99449 -9.98319 -9.98244 -9.97391 -9.97359 -9.96883 -9.96662 -9.95822 -9.94834 -9.90535 -1.09736 -1.09493 -1.01934 -0.93942 -0.93924 -0.93463 -0.88794 -0.86114 -0.84995 -0.78767 -0.75999 -0.75077 -0.72021 -0.70098 -0.65876 -0.64988 -0.63886 -0.60738 -0.59919 -0.57327 -0.55621 -0.52233 -0.51693 -0.51004 -0.50394 -0.48948 -0.48597 -0.47793 -0.46532 -0.46064 -0.44847 -0.44536 -0.42970 -0.42452 -0.41679 -0.41370 -0.40909 -0.40047 -0.39219 -0.38642 -0.37993 -0.37209 -0.36985 -0.36510 -0.36267 -0.35763 -0.35706 -0.33036 -0.32837 -0.32293 -0.31529 -0.29365 -0.28909 -0.28183 -0.26171 -0.25321 -0.24506 -0.24071 -0.22845 -0.22440 -0.21619 -0.14903 -0.11703 -0.05898 -0.03781 -0.02222 -0.02055 0.01122 0.02777 0.03650 0.04649 0.06168 0.06770 0.07551 0.07648 0.07737 0.08991 0.09362 0.09503 0.09937 0.11114 0.11679 0.11960 0.12805 0.13181 0.13712 0.14750 0.15199 0.15422 0.15453 0.16372 0.16788 0.17202 0.17998 0.18440 0.18825 0.19317 0.19912 0.20442 0.20977 0.21813 0.22665 0.22949 0.24175 0.24786 0.25299 0.25881 0.26143 0.26799 0.26935 0.27970 0.28349 0.28509 0.30640 0.30736 0.31409 0.31671 0.32675 0.33016 0.33507 0.34446 0.34719 0.35403 0.36055 0.36979 0.37304 0.38362 0.38980 0.39194 0.40521 0.40929 0.41449 0.42651 0.43689 0.44299 0.44882 0.45515 0.46550 0.47778 0.48285 0.49064 0.49590 0.50262 0.52538 0.53395 0.55361 0.56642 0.57278 0.57495 0.60094 0.61040 0.61976 0.62721 0.63333 0.64425 0.65766 0.67196 0.68807 0.70228 0.72258 0.72450 0.73632 0.74236 0.75230 0.75565 0.78249 0.79632 0.81058 0.81640 0.82924 0.84295 0.86028 0.86535 0.87579 0.88229 0.90460 0.91161 0.92902 0.93918 0.95100 0.97154 0.97883 0.99699 1.01749 1.02919 1.04227 1.04436 1.05376 1.06386 1.06723 1.07187 1.07912 1.08269 1.09858 1.13102 1.15210 1.18460 1.24811 1.25888 1.27658 1.28098 1.31639 1.33738 1.36564 1.38675 1.41172 1.44334 1.49898 1.56776 1.59997 1.65354 1.66822 1.72371 1.76722 22.22009 22.35080 22.46865 22.48321 22.53028 22.54726 22.55581 22.57965 22.60701 22.60983 22.62006 22.66293 22.73247 31.35567 31.43332 31.47366 31.48245 31.50350 41.41252 41.46395 41.50257 41.54151 41.57250 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 38 O O O O O N 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 H -0.302916 -0.298356 -0.125046 -0.232165 -0.191147 -0.136786 -0.161640 -0.087794 0.008582 0.014131 -0.367113 -0.468250 -0.454164 -0.326170 0.401287 -0.057275 0.308210 -0.331425 -0.048483 -0.425950 0.404385 -0.209573 -0.672142 0.241184 0.250377 0.325341 0.239065 0.287406 0.235005 0.246525 0.246478 0.265080 0.291491 0.229215 0.228840 0.215826 0.228718 0.229249 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 22 23 O O O O O N N N N N C C C C C C C C C C C C C -0.302916 -0.298356 -0.125046 -0.232165 -0.191147 -0.136786 -0.161640 -0.087794 0.008582 0.014131 0.124448 0.096157 0.068247 0.166833 0.401287 -0.057275 0.308210 -0.066345 -0.048483 -0.134459 0.404385 0.248483 0.001651 0.00000 3.68696067e+00 -7.16502938e-01 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