Gaussian 09 GINC-KIMIK2068 CBGUSER 000074472 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21205.inp" -scrdir="/scratch/" chk=000074472.chk nprocshared=4 mem=3GB #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 000074472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 2 3 4 5 6 15 7 8 16 9 17 18 10 19 20 11 21 22 12 23 24 13 25 26 13 27 28 14 29 30 14 31 32 33 34 35 36 1.4572 1.4236 1.4236 1.5282 1.5279 1.0981 1.5281 1.528 1.0981 1.5253 1.0979 1.0961 1.5252 1.0966 1.0979 1.5252 1.098 1.0961 1.5252 1.0966 1.0978 1.5269 1.0958 1.097 1.527 1.097 1.0957 1.5271 1.0958 1.097 1.5268 1.097 1.0957 1.0957 1.0971 1.0958 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 2 1 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 11 11 21 4 4 4 12 12 23 5 5 5 13 13 25 6 6 6 13 13 27 7 7 7 14 14 29 8 8 8 14 14 31 9 9 9 10 10 33 11 11 11 12 12 35 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 3 4 5 6 15 6 15 15 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 14 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 105.2207 105.2783 109.6038 109.6125 108.0028 111.6114 109.469 108.4631 109.6109 109.6117 107.988 111.6158 109.4655 108.4701 111.5891 109.5987 111.2414 109.9223 108.6147 105.7026 111.5867 109.7574 109.6156 110.1197 109.9126 105.6787 111.5903 109.5997 111.2336 109.9274 108.613 105.7049 111.5871 109.7494 109.6103 110.128 109.913 105.6831 111.5873 109.702 109.4315 109.6264 109.4152 106.9658 111.5965 109.4188 109.693 109.4047 109.6634 106.9507 111.5839 109.7086 109.435 109.6274 109.4065 106.9669 111.5927 109.4144 109.6855 109.4086 109.6687 106.9576 111.7458 109.6553 109.357 109.6541 109.3568 106.9511 111.7521 109.6477 109.3578 109.6583 109.3611 106.9426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3 2 2 2 1 1 1 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 5 6 15 7 8 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 14 31 32 14 31 32 14 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 -180.0 60.0098 -177.1729 -59.1838 59.9931 -177.18 -59.1915 176.0184 54.0207 -62.507 54.394 -67.6036 175.8686 -65.695 172.3074 55.7797 -176.0113 61.6324 -54.0159 -54.3919 -176.7482 67.6035 66.2867 -56.0696 -171.7179 176.0219 54.0163 -62.5103 54.3908 -67.6148 175.8586 -65.7073 172.287 55.7605 -176.0184 61.6202 -54.0258 -54.3878 -176.7492 67.6048 66.2938 -56.0677 -171.7137 -54.2764 -175.9696 66.966 67.5345 -54.1587 -171.2231 -177.2618 61.045 -56.0193 54.2807 -66.9459 176.0206 176.4288 55.2022 -61.8314 -67.5433 171.2301 54.1966 -54.2707 -175.9674 66.961 67.5458 -54.1509 -171.2225 -177.2458 61.0576 -56.0141 54.2767 -66.9494 176.0156 176.4205 55.1943 -61.8406 -67.5412 171.2327 54.1978 54.2599 176.0616 -66.962 175.9969 -62.2015 54.7749 -66.992 54.8097 171.786 -54.2642 -176.0666 66.9579 66.9706 -54.8318 -171.8073 -176.0212 62.1764 -54.7991 54.2617 176.0676 -66.9703 176.0053 -62.1888 54.7733 -66.9866 54.8193 171.7815 -54.2652 -176.065 66.9649 66.9643 -54.8355 -171.8056 -176.0138 62.1864 -54.7838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7492 LenP2D= 24628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.75D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00471 0.00570 0.00598 0.00612 0.00671 0.00706 0.01380 0.01604 0.01916 0.01972 0.02026 0.02077 0.03746 0.03799 0.04025 0.04117 0.04132 0.04210 0.04498 0.04542 0.04768 0.04832 0.04870 0.04895 0.04914 0.04938 0.05543 0.05548 0.05605 0.05625 0.06000 0.06031 0.06086 0.06113 0.07355 0.07395 0.07816 0.07917 0.07967 0.08001 0.08107 0.08124 0.08160 0.08194 0.08217 0.08260 0.08314 0.08356 0.08776 0.08914 0.12022 0.12053 0.12057 0.12059 0.12509 0.14062 0.15978 0.16334 0.17256 0.17948 0.21225 0.21447 0.23248 0.25001 0.27844 0.28131 0.28160 0.28411 0.28511 0.29106 0.29655 0.29661 0.29811 0.29869 0.30061 0.31200 0.32907 0.33818 0.33889 0.33910 0.33920 0.33947 0.33963 0.34010 0.34015 0.34017 0.34021 0.34040 0.34058 0.34060 0.34122 0.34147 0.34151 0.34155 0.34158 0.34170 0.34269 0.34538 0.38618 0.41395 0.41925 RFO step: Lambda=-8.05984662D-10. 1 2 3 0.00261423 0.00000422 0.00000000 0.00000181 0.00000001 0.00000001 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 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 A71 A72 A73 A74 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.94277 2.78487 2.78487 2.91194 2.91748 2.09994 2.91195 2.91748 2.09993 2.92706 2.09455 2.08726 2.92952 2.08925 2.09389 2.92705 2.09455 2.08726 2.92952 2.08925 2.09389 2.92599 2.09154 2.09783 2.92452 2.09672 2.09173 2.92599 2.09154 2.09782 2.92453 2.09672 2.09173 2.09246 2.09682 2.09246 2.09681 1.83353 1.83352 1.96071 1.82329 1.89013 1.95178 1.92032 1.91450 1.96069 1.82330 1.89014 1.95178 1.92034 1.91450 1.92981 1.88922 1.91032 1.91940 1.93950 1.87409 1.92146 1.91518 1.89953 1.93427 1.91555 1.87703 1.92982 1.88920 1.91033 1.91938 1.93952 1.87409 1.92146 1.91517 1.89952 1.93426 1.91557 1.87704 1.94037 1.91695 1.91018 1.92724 1.90612 1.86121 1.94847 1.90774 1.90941 1.90632 1.92628 1.86360 1.94036 1.91695 1.91021 1.92723 1.90611 1.86122 1.94846 1.90773 1.90941 1.90631 1.92630 1.86360 1.94012 1.92500 1.90452 1.92076 1.90525 1.86655 1.94010 1.92500 1.90451 1.92076 1.90526 1.86656 2.73604 1.20673 -2.95740 -0.91776 1.20654 -2.95761 -0.91796 3.03760 0.93410 -1.10340 0.99379 -1.10970 3.13598 -1.13840 3.04129 1.00379 -3.11255 1.03726 -1.01238 -0.98761 -3.12098 1.11257 1.14792 -0.98546 -3.03509 3.03757 0.93410 -1.10339 0.99378 -1.10969 3.13600 -1.13842 3.04130 1.00380 -3.11250 1.03732 -1.01231 -0.98759 -3.12095 1.11260 1.14795 -0.98541 -3.03505 -0.97181 -3.11010 1.13535 1.11358 -1.02472 -3.06245 -3.09690 1.04799 -0.98974 0.96856 -1.14243 3.10586 3.09061 0.97962 -1.05527 -1.12192 3.05027 1.01538 -0.97182 -3.11009 1.13534 1.11354 -1.02473 -3.06248 -3.09693 1.04798 -0.98977 0.96858 -1.14240 3.10590 3.09061 0.97964 -1.05525 -1.12191 3.05030 1.01542 0.96083 3.09630 -1.14136 3.09317 -1.05455 0.99098 -1.14872 0.98675 3.03228 -0.96391 -3.10182 1.13785 1.14791 -0.99000 -3.03352 -3.09151 1.05376 -0.98975 0.96087 3.09633 -1.14132 3.09319 -1.05454 0.99100 -1.14870 0.98676 3.03230 -0.96395 -3.10187 1.13780 1.14785 -0.99006 -3.03359 -3.09157 1.05370 -0.98982 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 0.00002 0.00002 0.00004 0.00003 0.00002 0.00004 0.00002 0.00002 0.00003 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00005 -0.00006 -0.00006 0.00002 0.00002 0.00003 0.00003 0.00002 0.00004 0.00002 0.00002 0.00003 2.94270 2.78491 2.78491 2.91193 2.91747 2.09994 2.91194 2.91747 2.09994 2.92706 2.09455 2.08727 2.92952 2.08925 2.09389 2.92705 2.09455 2.08726 2.92953 2.08925 2.09388 2.92600 2.09154 2.09783 2.92452 2.09672 2.09173 2.92599 2.09154 2.09782 2.92453 2.09672 2.09173 2.09246 2.09682 2.09246 2.09682 1.83358 1.83357 1.96068 1.82331 1.89014 1.95177 1.92033 1.91452 1.96065 1.82332 1.89015 1.95177 1.92034 1.91452 1.92981 1.88920 1.91032 1.91942 1.93950 1.87408 1.92144 1.91519 1.89953 1.93426 1.91555 1.87705 1.92982 1.88919 1.91032 1.91940 1.93952 1.87409 1.92144 1.91519 1.89952 1.93426 1.91557 1.87705 1.94038 1.91694 1.91018 1.92724 1.90612 1.86121 1.94848 1.90774 1.90941 1.90631 1.92628 1.86360 1.94036 1.91694 1.91020 1.92723 1.90612 1.86122 1.94847 1.90774 1.90941 1.90630 1.92630 1.86360 1.94012 1.92501 1.90452 1.92076 1.90525 1.86654 1.94011 1.92501 1.90452 1.92076 1.90526 1.86655 2.73193 1.20653 -2.95762 -0.91795 1.20634 -2.95783 -0.91815 3.03763 0.93411 -1.10337 0.99383 -1.10969 3.13602 -1.13837 3.04129 1.00381 -3.11256 1.03726 -1.01240 -0.98765 -3.12101 1.11251 1.14788 -0.98549 -3.03515 3.03760 0.93411 -1.10337 0.99382 -1.10968 3.13603 -1.13840 3.04130 1.00382 -3.11251 1.03732 -1.01234 -0.98763 -3.12098 1.11254 1.14791 -0.98544 -3.03510 -0.97179 -3.11009 1.13537 1.11360 -1.02470 -3.06243 -3.09688 1.04801 -0.98972 0.96858 -1.14241 3.10589 3.09063 0.97964 -1.05525 -1.12189 3.05031 1.01542 -0.97180 -3.11008 1.13536 1.11356 -1.02471 -3.06246 -3.09691 1.04800 -0.98975 0.96860 -1.14237 3.10592 3.09063 0.97966 -1.05523 -1.12187 3.05034 1.01546 0.96078 3.09624 -1.14142 3.09311 -1.05461 0.99091 -1.14877 0.98669 3.03222 -0.96388 -3.10180 1.13789 1.14794 -0.98998 -3.03348 -3.09149 1.05377 -0.98972 0.96082 3.09627 -1.14138 3.09313 -1.05460 0.99093 -1.14875 0.98671 3.03224 -0.96393 -3.10185 1.13783 1.14787 -0.99004 -3.03355 -3.09155 1.05372 -0.98979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.009534 0.002614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.400567e-09 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 2 3 4 5 6 15 7 8 16 9 17 18 10 19 20 11 21 22 12 23 24 13 25 26 13 27 28 14 29 30 14 31 32 33 34 35 36 1.5572 1.4737 1.4737 1.5409 1.5439 1.1112 1.5409 1.5439 1.1112 1.5489 1.1084 1.1045 1.5502 1.1056 1.108 1.5489 1.1084 1.1045 1.5502 1.1056 1.108 1.5484 1.1068 1.1101 1.5476 1.1095 1.1069 1.5484 1.1068 1.1101 1.5476 1.1095 1.1069 1.1073 1.1096 1.1073 1.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 2 1 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 11 11 21 4 4 4 12 12 23 5 5 5 13 13 25 6 6 6 13 13 27 7 7 7 14 14 29 8 8 8 14 14 31 9 9 9 10 10 33 11 11 11 12 12 35 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 3 4 5 6 15 6 15 15 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 14 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 105.0535 105.0531 112.3406 104.467 108.2962 111.8286 110.0265 109.693 112.3391 104.4673 108.2969 111.8286 110.0271 109.6928 110.5697 108.2441 109.4535 109.9736 111.1252 107.3774 110.0916 109.7318 108.8349 110.8252 109.7531 107.5461 110.5703 108.2432 109.4536 109.9726 111.1264 107.3776 110.0915 109.7314 108.8347 110.8251 109.7539 107.5463 111.1752 109.8331 109.4455 110.4228 109.2124 106.6395 111.6389 109.3056 109.401 109.2242 110.3679 106.7761 111.1744 109.833 109.4468 110.4223 109.2123 106.6398 111.6384 109.3051 109.4014 109.2238 110.3688 106.7762 111.1606 110.2945 109.1208 110.0517 109.1628 106.9453 111.1598 110.2946 109.1206 110.0517 109.1631 106.9458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3 2 2 2 1 1 1 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 5 6 15 7 8 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 14 31 32 14 31 32 14 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 156.7634 69.1408 -169.4466 -52.584 69.1297 -169.4583 -52.5954 174.0416 53.52 -63.2199 56.9402 -63.5814 179.6787 -65.2253 174.2531 57.5131 -178.3362 59.4305 -58.0049 -56.5856 -178.819 63.7457 65.7707 -56.4626 -173.8979 174.04 53.5199 -63.2198 56.9393 -63.5808 179.6795 -65.2266 174.2534 57.5137 -178.3333 59.4339 -58.0013 -56.5845 -178.8172 63.7476 65.7727 -56.4601 -173.8953 -55.6804 -178.1957 65.0507 63.8034 -58.7119 -175.4655 -177.4392 60.0455 -56.7081 55.4944 -65.4566 177.9529 177.0789 56.1279 -60.4626 -64.2814 174.7676 58.1771 -55.6811 -178.1952 65.0502 63.8013 -58.7128 -175.4674 -177.4412 60.0448 -56.7099 55.4953 -65.4546 177.9548 177.0791 56.1292 -60.4614 -64.2805 174.7695 58.179 55.0515 177.4047 -65.3952 177.2255 -60.4213 56.7788 -65.8167 56.5365 173.7366 -55.2279 -177.7214 65.194 65.7705 -56.7231 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13259 0.85898 0.96993 0.94858 0.94868 0.97147 1.42126 0.18402 0.27881 0.48219 1.13259 0.85898 0.96991 0.94855 0.94882 0.97140 1.42123 0.18409 0.27883 0.48226 1.17437 0.81403 0.74988 0.49517 0.73623 0.90186 0.94242 -0.03448 0.04827 0.13374 1.17437 0.81403 0.74987 0.49516 0.73606 0.90203 0.94236 -0.03447 0.04851 0.13357 1.17423 0.81421 0.72544 0.60477 0.89156 0.91798 0.88218 0.10815 0.18667 0.13934 1.17423 0.81420 0.72480 0.61868 0.86439 0.88702 0.93681 0.08493 0.14410 0.21495 1.17423 0.81421 0.72545 0.60472 0.89154 0.91810 0.88215 0.10800 0.18689 0.13925 1.17423 0.81420 0.72481 0.61866 0.86441 0.88698 0.93683 0.08492 0.14411 0.21495 1.17425 0.81425 0.72316 0.61127 0.86517 0.89034 0.92451 0.06086 0.14237 0.20547 1.17425 0.81427 0.72492 0.60517 0.87328 0.91001 0.89536 0.11165 0.15282 0.14000 1.17425 0.81425 0.72315 0.61132 0.86518 0.89028 0.92449 0.06091 0.14235 0.20540 1.17425 0.81427 0.72492 0.60513 0.87324 0.91013 0.89534 0.11154 0.15304 0.13982 1.17425 0.81426 0.72481 0.60469 0.90629 0.88450 0.88716 0.15114 0.10600 0.13957 1.17425 0.81426 0.72480 0.60473 0.90626 0.88450 0.88714 0.15127 0.10606 0.13941 0.52203 0.28223 0.52203 0.28224 0.51600 0.28300 0.51666 0.24327 0.51799 0.26418 0.51563 0.27572 0.51599 0.28299 0.51667 0.24330 0.51796 0.26422 0.51569 0.27559 0.51951 0.27709 0.51861 0.28294 0.51844 0.28016 0.51932 0.27223 0.51949 0.27711 0.51859 0.28300 0.51843 0.28017 0.51933 0.27221 0.52017 0.27682 0.51835 0.28690 0.52012 0.27690 0.51837 0.28686 -0.0016 -0.0019 -0.2631 0.2631 -78.0968 -87.0286 -85.9649 0.8847 0.0003 -0.0003 5.6000 -3.3318 -2.2682 0.8847 0.0003 -0.0003 0.0047 0.0088 6.1380 -0.0069 0.0105 8.3261 0.0010 0.0066 1.2545 -1.0353 -5094.7507 -549.4873 -395.4529 16.7100 0.0070 13.9949 0.0112 0.0104 0.0033 -933.5497 -920.4605 -154.2313 -0.0074 -0.0062 -1.6732 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 0 176.12719999999996 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557249 0.000000 1.473687 2.406001 0.000000 2.405997 1.473688 3.628717 0.000000 2.504510 2.972723 1.540930 4.390528 0.000000 2.385801 3.747157 1.543863 4.717135 2.554826 0.000000 2.972564 2.504493 4.390397 1.540935 4.971265 5.275365 0.000000 3.747179 2.385806 4.717198 1.543863 5.275555 5.984928 2.554832 0.000000 3.858845 4.378678 2.539850 5.816626 1.548931 2.993457 6.500069 6.613066 0.000000 3.779548 4.935035 2.535957 6.065567 2.981819 1.550235 6.734103 7.190784 2.553915 0.000000 4.378575 3.858838 5.816540 2.539861 6.500087 6.612900 1.548928 2.993463 8.017061 8.108014 0.000000 4.935050 3.779552 6.065624 2.535957 6.734268 7.190766 2.981809 1.550237 8.108164 8.490699 2.553906 0.000000 4.301365 5.246625 2.972832 6.564588 2.555246 2.562740 7.145486 7.581454 1.548370 1.547589 8.631488 8.995220 0.000000 5.246544 4.301344 6.564543 2.972833 7.145540 7.581339 2.555229 2.562739 8.631535 8.995127 1.548367 1.547594 9.445674 0.000000 2.105895 2.531012 1.111238 3.708877 2.186803 2.185088 4.794288 4.549947 2.829090 2.823257 6.112574 5.921738 3.393004 6.669416 0.000000 2.531117 2.105905 3.708937 1.111236 4.794444 4.549922 2.186816 2.185085 6.112665 5.921688 2.829123 2.823270 6.669459 3.393038 3.662240 0.000000 2.693153 3.352072 2.161572 4.628023 1.108389 2.807308 4.859957 5.648176 2.191027 3.378607 6.404655 7.019962 2.833067 7.194166 3.087259 5.107692 0.000000 2.785517 2.630041 2.174428 4.082218 1.104533 3.505471 4.746084 4.687644 2.202813 3.985852 6.245046 6.199038 3.521357 6.675296 2.499542 4.671704 1.783200 0.000000 2.613669 3.975841 2.181369 4.669464 3.508038 1.105584 5.286736 5.967924 3.994249 2.200954 6.456082 7.023946 3.525107 7.457658 2.495183 4.246307 3.808549 4.335422 0.000000 2.588814 4.075868 2.171594 4.951860 2.818190 1.108041 5.183757 6.335708 3.397027 2.189076 6.527279 7.473853 2.842867 7.642156 3.091407 4.879069 2.616010 3.813971 1.785692 0.000000 3.351844 2.693115 4.627841 2.161565 4.859909 5.647964 1.108389 2.807295 6.404614 7.019791 2.191011 3.378576 7.194106 2.833014 5.107486 3.087259 4.643431 4.487255 5.859162 5.486478 0.000000 2.629837 2.785494 4.082023 2.174433 4.746013 4.687387 1.104531 3.505474 6.244952 6.198803 2.202823 3.985848 6.675171 3.521352 4.671493 2.499561 4.487243 4.762723 4.677980 4.430324 1.783199 0.000000 3.975950 2.613697 4.669624 2.181364 5.287019 5.968010 3.508041 1.105584 6.456337 7.024046 3.994248 2.200955 7.457850 3.525107 4.246431 2.495158 5.859455 4.678329 5.911672 6.499059 3.808543 4.335422 0.000000 4.075805 2.588784 4.951849 2.171588 5.183886 6.335659 2.818205 1.108038 6.527403 7.473836 3.397046 2.189086 7.642241 2.842867 4.879012 3.091398 5.486635 4.430516 6.498928 6.614249 2.616008 3.813976 1.785693 0.000000 4.677622 5.047189 3.499762 6.504540 2.188030 3.996444 7.081320 7.204716 1.106794 3.516447 8.619214 8.720058 2.195094 9.180119 3.836356 6.934406 2.519266 2.543310 5.040994 4.220937 6.825343 6.866091 7.094883 6.961654 0.000000 4.207587 4.512472 2.820320 5.943391 2.185507 3.411015 6.853064 6.566264 1.110123 2.838082 8.315427 8.080127 2.181992 8.790363 2.655814 6.169568 3.103517 2.517909 4.233134 4.083338 6.821498 6.718567 6.226898 6.531715 1.777928 0.000000 4.130504 5.076561 2.815533 6.197162 3.400029 2.184402 7.084388 7.172371 2.837435 1.109536 8.406095 8.480174 2.181025 9.162687 2.648327 5.970584 4.067215 4.227725 2.508939 3.100014 7.426589 6.672623 6.838612 7.517208 3.848320 2.670861 0.000000 4.565066 5.858298 3.494554 6.881504 3.983878 2.183677 7.444693 8.094720 3.516220 1.106895 8.762583 9.320895 2.193780 9.757556 3.829163 6.645034 4.199463 5.031016 2.536674 2.506880 7.789535 6.793340 7.962935 8.431584 4.361734 3.849141 1.779116 0.000000 5.047028 4.677603 6.504392 3.499770 7.081269 7.204489 2.188026 3.996448 8.619153 8.719850 1.106794 3.516438 9.180015 2.195085 6.934264 3.836388 6.825309 6.866119 7.094572 6.961458 2.519251 2.543316 5.040993 4.220955 9.155260 9.026384 9.125903 9.315790 0.000000 4.512467 4.207613 5.943382 2.820346 6.853144 6.566165 2.185520 3.411018 8.315475 8.080025 1.110120 2.838057 8.790360 2.181987 6.169551 2.655871 6.821604 6.718719 6.226706 6.531663 3.103516 2.517953 4.233126 4.083350 9.026485 8.566714 8.326699 8.652910 1.777929 0.000000 5.076615 4.130505 6.197252 2.815509 7.084571 7.172369 3.399982 2.184398 8.406255 8.480180 2.837386 1.109537 9.162779 2.181024 5.970679 2.648316 7.426772 6.672879 6.838530 7.517236 4.067158 4.227685 2.508941 3.100018 9.126113 8.326820 8.403935 9.242008 3.848273 2.670789 0.000000 5.858322 4.565075 6.881585 3.494556 7.444889 8.094727 3.983883 2.183683 8.762774 9.320929 3.516221 1.106894 9.757686 2.193795 6.645110 3.829164 7.789731 6.793606 7.962860 8.431621 4.199455 5.031022 2.536671 2.506910 9.316044 8.653056 9.242041 10.199220 4.361738 3.849110 1.779116 0.000000 5.358040 6.235913 3.973988 7.577980 3.517298 3.521107 8.224236 8.524975 2.193817 2.190020 9.707537 9.963371 1.107280 10.482065 4.213141 7.657073 3.848272 4.368543 4.365709 3.853059 8.264165 7.774603 8.317561 8.575270 2.543033 2.501288 2.497914 2.537572 10.276630 9.852207 10.114748 10.686112 0.000000 4.487927 5.551120 3.391948 6.812344 2.834044 2.841709 7.159275 7.932949 2.180405 2.180267 8.653070 9.302672 1.109589 9.578002 4.079962 6.980137 2.661081 3.846161 3.853829 2.672657 7.141324 6.580580 7.955669 7.939086 2.502876 3.093258 3.092708 2.501575 9.077643 8.856039 9.518839 10.114985 1.781416 0.000000 6.235862 5.358032 7.577962 3.974001 8.224301 8.524883 3.517287 3.521108 9.707596 9.963297 2.193818 2.190024 10.482076 1.107280 7.657069 4.213197 8.264226 7.774737 8.317398 8.575200 3.848218 4.368550 4.365712 3.853053 10.276740 9.852231 10.114680 10.685998 2.543021 2.501291 2.497933 2.537568 11.521335 10.609995 0.000000 5.550941 4.487850 6.812209 3.391913 7.159240 7.932758 2.834001 2.841683 8.653043 9.302514 2.180400 2.180273 9.577937 1.109586 6.980005 4.079959 7.141294 6.580613 7.955408 7.938921 2.660993 3.846121 3.853811 2.672631 9.077678 8.855970 9.518689 10.114792 2.502872 3.093251 3.092712 2.501620 10.609926 9.660943 1.781420 0.000000 2.0162087 0.2420009 0.2334345 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= 179 179 179 179 179 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 8256 NPrTT= 40830 LenC2= 7416 LenP2D= 24177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.01D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.676216650864 -619.768296074023 -0.092079423159 -620.011887501444 -0.243591427422 -620.014253878647 -0.002366377203 -620.018007180598 -0.003753301951 -620.018046472074 -0.000039291476 -620.018049664843 -0.000003192769 -620.018629231185 -0.000579566342 -620.018630199695 -0.000000968509 -620.018629893386 0.000000306309 -620.018630377265 -0.000000483880 -620.018630382641 -0.000000005376 -620.018630383375 -0.000000000735 -620.018630383386 -0.000000000011 -620.018630383406 -0.000000000020 -620.018630383 15 6.177773440626e+02 -3.366706884714e+03 1.168167208088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.48733695e-04 -7.36846936e-04 -1.03494289e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006668982 0.052412620 0.004807101 -0.006795163 -0.052455648 0.004870097 0.017772195 -0.015996625 -0.005254365 -0.017698711 0.015998364 -0.005206722 0.002712246 -0.009009948 -0.005800608 -0.010230193 0.010974732 0.002525398 -0.002641874 0.008987253 -0.005825899 0.010311153 -0.010882693 0.002644339 0.002791903 0.000206781 -0.001927725 0.002304448 -0.001380459 0.000105069 -0.002914211 -0.000242110 -0.001902050 -0.002269714 0.001373485 0.000174647 0.005087561 -0.002113124 -0.001382054 -0.005151442 0.002264269 -0.001448219 0.002815327 -0.007193934 0.007551021 -0.002853398 0.007194594 0.007541441 -0.000921282 0.006934308 -0.004067239 -0.005396804 -0.001833252 0.003057199 -0.001628004 0.002740972 0.006401616 -0.001614821 0.002769996 -0.006950768 0.000926213 -0.006926769 -0.004052369 0.005409289 0.001847024 0.003042151 0.001613304 -0.002711825 0.006363380 0.001635635 -0.002847589 -0.007013768 0.000719580 -0.005003065 -0.005434550 0.001792920 -0.005533938 0.005907488 0.002116501 -0.004283677 0.006407879 0.003814169 0.005934919 0.001477307 -0.000724309 0.004978285 -0.005419522 -0.001788010 0.005519367 0.005868110 -0.002128905 0.004277364 0.006388044 -0.003829364 -0.005940454 0.001489171 0.007698081 -0.001907616 -0.000975688 -0.000836272 0.004601882 -0.006486735 -0.007620379 0.001869078 -0.000970652 0.000853350 -0.004622565 -0.006502527 0.052455648 0.009151003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.035423680722 -620.035440848457 -0.000017167735 -620.035440850957 -0.000000002500 -620.035440934005 -0.000000083048 -620.035440937026 -0.000000003021 -620.035440937440 -0.000000000414 -620.035440937470 -0.000000000030 -620.035440937478 -0.000000000009 -620.035440937 8 6.167630572251e+02 -3.317117798773e+03 1.144093942756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.788085 -18.788083 -9.936278 -9.936277 -9.891757 -9.891756 -9.890488 -9.890487 -9.887513 -9.887511 -9.887247 -9.887246 -9.879288 -9.879287 -0.968999 -0.834746 -0.743784 -0.733740 -0.665427 -0.664432 -0.653940 -0.638245 -0.546852 -0.544300 -0.530593 -0.523021 -0.490807 -0.490718 -0.437705 -0.425218 -0.417663 -0.391753 -0.390259 -0.387231 -0.383720 -0.376540 -0.357818 -0.350483 -0.332178 -0.329434 -0.326063 -0.325913 -0.317949 -0.300772 -0.295496 -0.295204 -0.281617 -0.275761 -0.274352 -0.270570 -0.266941 -0.261410 -0.250937 -0.233541 -0.172002 -0.054094 0.077679 0.086345 0.104621 0.107172 0.111313 0.114415 0.115241 0.120796 0.125554 0.128923 0.133381 0.135936 0.144911 0.147238 0.161788 0.166583 0.178499 0.179707 0.189163 0.191848 0.193707 0.194585 0.195859 0.196132 0.204215 0.205707 0.214986 0.217772 0.217904 0.223949 0.228372 0.233509 0.234509 0.241423 0.257782 0.259123 0.293339 0.295136 0.303310 0.307601 0.311494 0.311519 0.318292 0.325151 0.330304 0.337509 0.359682 0.362650 0.370152 0.373731 0.378072 0.384285 0.386741 0.423822 0.424482 0.432497 0.448811 0.458582 0.464372 0.471736 0.480021 0.480298 0.481987 0.514141 0.514864 0.521603 0.522140 0.532841 0.674818 0.692301 0.703900 0.706355 0.733108 0.755447 0.836601 0.837077 0.849010 0.881043 0.899654 0.906806 0.956128 0.958576 0.958866 0.972794 0.977621 0.981000 1.004660 1.008771 1.035963 1.057046 1.067084 1.101596 1.112788 1.115020 1.117306 1.136885 1.145974 1.146796 1.171300 1.183527 1.183687 1.193137 1.224099 1.227817 1.257541 1.264397 1.312701 1.325667 1.398270 1.409618 1.442238 1.475221 1.735672 1.823290 22.454528 22.463619 22.579800 22.587359 22.605662 22.605695 22.656334 22.663065 22.670444 22.671478 22.686680 22.687912 41.529769 41.541300 29.117660 29.117921 15.959110 15.959139 15.958668 15.958702 15.957099 15.957201 15.958772 15.958898 15.958354 15.958354 15.957014 15.957032 2.533198 2.479262 1.348134 1.493975 1.410021 1.404731 1.541232 1.725221 1.400701 1.380007 1.512725 1.581311 1.105069 1.123383 1.705680 1.092796 0.998588 1.203867 1.041281 1.004324 1.015337 1.282108 1.340118 1.315021 1.322044 1.179040 1.281735 1.376293 1.488633 1.236669 1.122669 1.122396 1.585908 1.390196 1.199064 1.571266 1.304428 1.356340 1.551511 1.967256 2.554068 3.350601 1.564786 1.491212 0.945456 0.966531 1.039239 1.007724 1.055668 1.070644 1.152549 1.294555 1.166642 1.259484 1.165043 1.203934 1.279106 1.778792 1.399227 1.426881 1.338720 1.520175 1.550322 1.344775 1.267032 1.261691 1.305985 1.362813 1.193120 1.186722 1.149859 1.244054 1.434199 1.358395 1.016672 1.240286 1.470060 1.464465 1.216750 1.216890 1.511727 1.557849 1.625483 1.443386 1.577225 1.358620 1.331230 1.682933 1.389468 1.537838 1.595164 1.525852 1.362272 1.494090 1.752964 1.717805 1.700292 2.537032 2.947757 2.491015 2.354438 2.437804 2.354543 2.346647 2.416742 2.260112 2.537526 1.917002 2.103081 2.303948 1.628436 1.573218 1.454911 1.407035 2.265331 2.066710 2.546298 2.891267 3.047604 2.911543 2.886718 2.649862 3.075779 3.117954 3.087576 3.079920 2.992538 2.942105 3.059461 3.071021 2.928714 3.081633 2.776771 2.619814 2.611646 2.614189 2.641501 2.810845 2.686386 2.705113 2.772141 2.722508 2.690074 2.720199 2.708958 2.663974 2.896470 2.807749 2.672276 3.148271 3.024358 2.919601 2.904839 2.918098 5.179856 5.108208 57.420253 57.421143 57.412230 57.411818 57.412901 57.412099 57.368166 57.361187 57.386787 57.382953 57.387348 57.386226 105.849132 105.834482 6.167630572251D+02 PT2362.300S Tue Jun 6 16:19:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.196513 -0.196678 0.038496 0.038503 -0.444534 -0.464127 -0.444537 -0.464106 -0.411645 -0.401710 -0.411571 -0.401670 -0.392689 -0.392708 0.195734 0.195731 0.200993 0.240068 0.217833 0.208655 0.201017 0.240032 0.217823 0.208718 0.203397 0.198445 0.201405 0.208446 0.203400 0.198411 0.201401 0.208463 0.203013 0.194748 0.202981 0.194777 0.00000 -9.89176 -9.89049 -9.89049 -9.88751 -9.88751 -9.88725 -9.88725 -9.87929 -9.87929 -0.96900 -0.83475 -0.74378 -0.73374 -0.66543 -0.66443 -0.65394 -0.63825 -0.54685 -0.54430 -0.53059 -0.52302 -0.49081 -0.49072 -0.43771 -0.42522 -0.41766 -0.39175 -0.39026 -0.38723 -0.38372 -0.37654 -0.35782 -0.35048 -0.33218 -0.32943 -0.32606 -0.32591 -0.31795 -0.30077 -0.29550 -0.29520 -0.28162 -0.27576 -0.27435 -0.27057 -0.26694 -0.26141 -0.25094 -0.23354 -0.17200 -0.05409 0.07768 0.08635 0.10462 0.10717 0.11131 0.11441 0.11524 0.12080 0.12555 0.12892 0.13338 0.13594 0.14491 0.14724 0.16179 0.16658 0.17850 0.17971 0.18916 0.19185 0.19371 0.19458 0.19586 0.19613 0.20421 0.20571 0.21499 0.21777 0.21790 0.22395 0.22837 0.23351 0.23451 0.24142 0.25778 0.25912 0.29334 0.29514 0.30331 0.30760 0.31149 0.31152 0.31829 0.32515 0.33030 0.33751 0.35968 0.36265 0.37015 0.37373 0.37807 0.38429 0.38674 0.42382 0.42448 0.43250 0.44881 0.45858 0.46437 0.47174 0.48002 0.48030 0.48199 0.51414 0.51486 0.52160 0.52214 0.53284 0.67482 0.69230 0.70390 0.70636 0.73311 0.75545 0.83660 0.83708 0.84901 0.88104 0.89965 0.90681 0.95613 0.95858 0.95887 0.97279 0.97762 0.98100 1.00466 1.00877 1.03596 1.05705 1.06708 1.10160 1.11279 1.11502 1.11731 1.13688 1.14597 1.14680 1.17130 1.18353 1.18369 1.19314 1.22410 1.22782 1.25754 1.26440 1.31270 1.32567 1.39827 1.40962 1.44224 1.47522 1.73567 1.82329 22.45453 22.46362 22.57980 22.58736 22.60566 22.60570 22.65633 22.66306 22.67044 22.67148 22.68668 22.68791 41.52977 41.54130 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13275 0.85887 0.98098 0.95868 0.92037 0.95823 1.39757 0.21600 0.31153 0.48076 1.13275 0.85887 0.98098 0.95868 0.92039 0.95814 1.39764 0.21601 0.31149 0.48079 1.17448 0.81402 0.74956 0.52424 0.72823 0.88825 0.92041 -0.01301 0.04378 0.13666 1.17448 0.81402 0.74956 0.52424 0.72825 0.88825 0.92040 -0.01300 0.04389 0.13655 1.17428 0.81423 0.72548 0.61785 0.87740 0.90955 0.88044 0.10465 0.17963 0.14149 1.17429 0.81420 0.72406 0.63516 0.85788 0.87745 0.92722 0.08832 0.13871 0.21405 1.17428 0.81423 0.72548 0.61785 0.87741 0.90960 0.88039 0.10465 0.17972 0.14139 1.17429 0.81420 0.72406 0.63516 0.85788 0.87746 0.92721 0.08833 0.13873 0.21403 1.17430 0.81428 0.72241 0.62716 0.85497 0.88182 0.91575 0.07075 0.13945 0.19438 1.17431 0.81428 0.72346 0.62364 0.86177 0.90150 0.88748 0.10378 0.15189 0.14985 1.17430 0.81428 0.72241 0.62716 0.85497 0.88182 0.91575 0.07075 0.13948 0.19435 1.17431 0.81428 0.72346 0.62364 0.86177 0.90153 0.88744 0.10378 0.15200 0.14974 1.17431 0.81429 0.72345 0.62460 0.89424 0.87288 0.88479 0.14925 0.10404 0.14486 1.17431 0.81429 0.72345 0.62460 0.89423 0.87295 0.88472 0.14925 0.10421 0.14469 0.51494 0.28651 0.51494 0.28651 0.51124 0.29253 0.51317 0.25592 0.51358 0.27034 0.51135 0.28231 0.51124 0.29254 0.51317 0.25591 0.51358 0.27034 0.51135 0.28231 0.51465 0.28302 0.51306 0.29398 0.51336 0.29132 0.51485 0.28149 0.51465 0.28303 0.51307 0.29398 0.51336 0.29132 0.51485 0.28149 0.51498 0.28534 0.51306 0.29635 0.51498 0.28534 0.51306 0.29635 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.215729 -0.215728 0.033372 0.033361 -0.424999 -0.451342 -0.425001 -0.451345 -0.395269 -0.391956 -0.395272 -0.391954 -0.386688 -0.386684 0.198553 0.198553 0.196223 0.230903 0.216074 0.206341 0.196221 0.230911 0.216071 0.206346 0.202330 0.192953 0.195320 0.203651 0.202329 0.192955 0.195318 0.203652 0.199680 0.190585 0.199680 0.190584 0.00000 3.50770825e-05 1.78062123e-04 2.32739088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0005 0.5916 0.5916 -76.9166 -87.0529 -85.8016 0.2139 -0.0008 0.0008 6.3404 -3.7959 -2.5445 0.2139 -0.0008 0.0008 0.0114 0.0633 23.2003 0.0035 0.0194 8.6708 0.0046 0.0208 7.7543 -0.6461 -5624.4550 -578.2348 -363.7914 83.1974 0.0931 83.3862 0.0745 0.1073 0.0519 -1029.0315 -1000.8553 -151.1696 0.0144 0.0236 21.8760 0 -620.0354409 7.968E-9 4.563E-6 4.7139441,-2.8221336,-1.8918104,0.1590028,-0.0006135,0.0005751 C01 [X(C12H22O2)] 0.0000351 0.0001781 0.2327391 @ 0.000008901 0.000004348 0.000000972 -0.000008918 -0.000004331 0.000000761 -0.000011526 0.000006385 -0.000001725 0.000011540 -0.000006508 -0.000001791 0.000006119 0.000004081 0.000000542 -0.000002028 0.000006662 -0.000001147 -0.000006049 -0.000003819 0.000000649 0.000001985 -0.000006729 -0.000001689 0.000003028 0.000006028 0.000000079 -0.000004985 0.000006268 -0.000000906 -0.000002980 -0.000005920 0.000000281 0.000004919 -0.000006514 -0.000001363 0.000000659 0.000007860 0.000001166 -0.000000642 -0.000007804 0.000000927 0.000001496 0.000003043 0.000001521 -0.000001576 -0.000003442 0.000001640 -0.000000691 0.000005624 -0.000000252 0.000002152 0.000003156 -0.000000118 -0.000003177 0.000004305 0.000001302 -0.000003412 0.000004594 0.000001024 0.000000772 -0.000005093 -0.000000285 -0.000002092 -0.000002867 0.000000309 0.000003091 -0.000004745 0.000000636 0.000003469 -0.000004564 0.000000343 0.000002843 0.000007541 -0.000000405 0.000004202 0.000005820 -0.000000253 -0.000000204 0.000006466 0.000000203 -0.000002689 0.000009089 0.000000386 -0.000002763 -0.000007107 -0.000000036 -0.000004258 -0.000005857 0.000000130 0.000000103 -0.000007008 -0.000000057 0.000002629 -0.000009388 -0.000000343 0.000001463 0.000010840 0.000000027 0.000000179 0.000008780 -0.000001014 -0.000001469 -0.000010817 -0.000000118 -0.000000093 -0.000008377 -0.000001394 176.12719999999996 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000074472 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26098.inp" -scrdir="/scratch/" chk=000074472-Freq.chk nprocshared=8 mem=31GB #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 000074472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000050 0.083149 0.028737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.995951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 936.2253651387 184 424 184 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557249 0.000000 1.473687 2.406001 0.000000 2.405997 1.473689 3.628717 0.000000 2.504510 2.972724 1.540930 4.390528 0.000000 2.385801 3.747157 1.543863 4.717136 2.554827 0.000000 2.972564 2.504493 4.390397 1.540935 4.971265 5.275365 0.000000 3.747179 2.385805 4.717198 1.543863 5.275554 5.984928 2.554831 0.000000 3.858845 4.378678 2.539850 5.816627 1.548931 2.993457 6.500069 6.613066 0.000000 3.779548 4.935035 2.535957 6.065567 2.981819 1.550234 6.734103 7.190784 2.553915 0.000000 4.378575 3.858837 5.816539 2.539860 6.500087 6.612900 1.548928 2.993463 8.017061 8.108013 0.000000 4.935050 3.779551 6.065624 2.535956 6.734268 7.190766 2.981809 1.550237 8.108163 8.490698 2.553907 0.000000 4.301365 5.246625 2.972832 6.564589 2.555246 2.562740 7.145487 7.581454 1.548370 1.547588 8.631488 8.995220 0.000000 5.246544 4.301344 6.564543 2.972833 7.145539 7.581339 2.555229 2.562739 8.631535 8.995127 1.548368 1.547594 9.445674 0.000000 2.105895 2.531013 1.111238 3.708878 2.186804 2.185087 4.794288 4.549947 2.829089 2.823257 6.112574 5.921738 3.393004 6.669417 0.000000 2.531117 2.105905 3.708937 1.111236 4.794444 4.549922 2.186816 2.185084 6.112665 5.921687 2.829123 2.823270 6.669459 3.393039 3.662240 0.000000 2.693153 3.352071 2.161571 4.628023 1.108389 2.807308 4.859957 5.648175 2.191027 3.378607 6.404655 7.019961 2.833068 7.194166 3.087258 5.107691 0.000000 2.785517 2.630041 2.174428 4.082218 1.104532 3.505471 4.746084 4.687644 2.202813 3.985851 6.245046 6.199039 3.521357 6.675296 2.499542 4.671704 1.783199 0.000000 2.613668 3.975841 2.181368 4.669464 3.508038 1.105583 5.286736 5.967923 3.994248 2.200954 6.456082 7.023946 3.525107 7.457657 2.495183 4.246307 3.808549 4.335422 0.000000 2.588815 4.075868 2.171594 4.951861 2.818190 1.108041 5.183758 6.335708 3.397027 2.189076 6.527279 7.473854 2.842867 7.642156 3.091407 4.879069 2.616010 3.813972 1.785692 0.000000 3.351844 2.693114 4.627841 2.161564 4.859909 5.647964 1.108389 2.807294 6.404614 7.019790 2.191011 3.378576 7.194106 2.833014 5.107486 3.087259 4.643430 4.487255 5.859161 5.486478 0.000000 2.629837 2.785494 4.082023 2.174432 4.746013 4.687386 1.104531 3.505474 6.244952 6.198803 2.202823 3.985848 6.675171 3.521352 4.671493 2.499561 4.487243 4.762723 4.677980 4.430324 1.783199 0.000000 3.975950 2.613697 4.669624 2.181364 5.287019 5.968011 3.508040 1.105584 6.456337 7.024046 3.994248 2.200954 7.457850 3.525107 4.246431 2.495159 5.859454 4.678329 5.911671 6.499059 3.808542 4.335422 0.000000 4.075804 2.588783 4.951848 2.171588 5.183886 6.335658 2.818204 1.108038 6.527403 7.473836 3.397046 2.189086 7.642241 2.842868 4.879012 3.091398 5.486634 4.430516 6.498927 6.614249 2.616007 3.813976 1.785693 0.000000 4.677622 5.047190 3.499762 6.504541 2.188030 3.996444 7.081320 7.204716 1.106794 3.516447 8.619214 8.720058 2.195094 9.180120 3.836356 6.934405 2.519266 2.543310 5.040993 4.220937 6.825344 6.866092 7.094883 6.961654 0.000000 4.207586 4.512472 2.820320 5.943392 2.185507 3.411015 6.853064 6.566264 1.110123 2.838083 8.315427 8.080126 2.181993 8.790363 2.655814 6.169568 3.103517 2.517909 4.233134 4.083338 6.821498 6.718567 6.226897 6.531715 1.777928 0.000000 4.130503 5.076560 2.815532 6.197161 3.400029 2.184401 7.084388 7.172370 2.837434 1.109536 8.406094 8.480174 2.181024 9.162686 2.648326 5.970583 4.067215 4.227724 2.508939 3.100013 7.426588 6.672622 6.838612 7.517207 3.848319 2.670861 0.000000 4.565066 5.858298 3.494554 6.881504 3.983879 2.183677 7.444694 8.094720 3.516220 1.106896 8.762583 9.320895 2.193780 9.757556 3.829163 6.645034 4.199464 5.031016 2.536674 2.506881 7.789535 6.793340 7.962935 8.431584 4.361734 3.849142 1.779116 0.000000 5.047028 4.677603 6.504392 3.499770 7.081269 7.204489 2.188025 3.996448 8.619152 8.719850 1.106794 3.516438 9.180015 2.195085 6.934264 3.836388 6.825308 6.866119 7.094572 6.961458 2.519250 2.543317 5.040993 4.220955 9.155260 9.026384 9.125902 9.315790 0.000000 4.512467 4.207613 5.943382 2.820345 6.853144 6.566165 2.185520 3.411018 8.315475 8.080025 1.110120 2.838057 8.790360 2.181987 6.169551 2.655871 6.821604 6.718719 6.226706 6.531664 3.103516 2.517954 4.233126 4.083350 9.026486 8.566714 8.326699 8.652911 1.777929 0.000000 5.076615 4.130505 6.197252 2.815509 7.084571 7.172370 3.399981 2.184399 8.406255 8.480180 2.837386 1.109536 9.162779 2.181024 5.970680 2.648316 7.426772 6.672879 6.838530 7.517236 4.067157 4.227685 2.508941 3.100018 9.126113 8.326820 8.403935 9.242008 3.848273 2.670789 0.000000 5.858323 4.565075 6.881585 3.494556 7.444890 8.094728 3.983883 2.183683 8.762775 9.320929 3.516222 1.106895 9.757687 2.193795 6.645111 3.829165 7.789731 6.793607 7.962860 8.431622 4.199455 5.031023 2.536671 2.506911 9.316045 8.653056 9.242041 10.199221 4.361739 3.849110 1.779116 0.000000 5.358039 6.235913 3.973987 7.577979 3.517298 3.521106 8.224236 8.524974 2.193817 2.190019 9.707536 9.963371 1.107279 10.482064 4.213140 7.657072 3.848272 4.368542 4.365708 3.853059 8.264164 7.774602 8.317560 8.575269 2.543033 2.501288 2.497913 2.537572 10.276629 9.852206 10.114748 10.686112 0.000000 4.487927 5.551120 3.391948 6.812344 2.834044 2.841708 7.159275 7.932948 2.180405 2.180266 8.653070 9.302672 1.109588 9.578002 4.079961 6.980137 2.661082 3.846161 3.853829 2.672657 7.141324 6.580580 7.955669 7.939085 2.502875 3.093258 3.092708 2.501575 9.077642 8.856039 9.518839 10.114985 1.781416 0.000000 6.235862 5.358032 7.577962 3.974000 8.224301 8.524883 3.517287 3.521108 9.707596 9.963297 2.193818 2.190025 10.482076 1.107280 7.657069 4.213198 8.264225 7.774737 8.317398 8.575200 3.848218 4.368550 4.365713 3.853054 10.276740 9.852231 10.114680 10.685999 2.543021 2.501291 2.497933 2.537569 11.521334 10.609995 0.000000 5.550942 4.487851 6.812209 3.391913 7.159241 7.932759 2.834001 2.841683 8.653044 9.302514 2.180401 2.180274 9.577938 1.109587 6.980006 4.079960 7.141294 6.580613 7.955408 7.938922 2.660993 3.846122 3.853811 2.672632 9.077679 8.855970 9.518689 10.114793 2.502872 3.093251 3.092712 2.501620 10.609926 9.660944 1.781420 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0162086 0.2420009 0.2334345 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= 8256 NPrTT= 40830 LenC2= 7416 LenP2D= 24177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.01D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.723527622339 -619.802777898394 -0.079250276055 -620.025634629384 -0.222856730990 -620.030143698479 -0.004509069095 -620.035192113882 -0.005048415403 -620.035246356639 -0.000054242757 -620.035253968290 -0.000007611651 -620.035464434014 -0.000210465724 -620.035464763870 -0.000000329856 -620.035464715249 0.000000048621 -620.035464777996 -0.000000062747 -620.035464787561 -0.000000009565 -620.035464787650 -0.000000000089 -620.035464787666 -0.000000000015 -620.035464787655 0.000000000011 -620.035464788 15 6.167629182783e+02 -3.317117610176e+03 1.144093861971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137508. IVT= 123078 IEndB= 123078 NGot= 4160749568 MDV= 4015777781 LenX= 4015777781 LenY= 4015743484 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024884. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.53D+02 5.15D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 2.08D+01 9.59D-01. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 4.85D-02 4.59D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 8.80D-06 2.69D-04. 45 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 3.77D-10 1.88D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 1.13D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.390 -4.429 121.746 0.000 0.000 112.704 237.575 -14.341 209.407 -0.002 0.001 189.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1271.500S Tue Jun 6 16:22:08 2017 -18.78809 -18.78809 -9.93628 -9.93628 -9.89176 -9.89176 -9.89049 -9.89049 -9.88751 -9.88751 -9.88725 -9.88725 -9.87929 -9.87929 -0.96900 -0.83475 -0.74379 -0.73374 -0.66543 -0.66443 -0.65394 -0.63825 -0.54685 -0.54430 -0.53059 -0.52302 -0.49081 -0.49072 -0.43771 -0.42522 -0.41767 -0.39175 -0.39026 -0.38723 -0.38372 -0.37654 -0.35782 -0.35049 -0.33218 -0.32943 -0.32606 -0.32592 -0.31795 -0.30077 -0.29550 -0.29520 -0.28162 -0.27576 -0.27435 -0.27057 -0.26694 -0.26141 -0.25094 -0.23354 -0.17200 -0.05410 0.07767 0.08634 0.10462 0.10717 0.11131 0.11441 0.11524 0.12080 0.12555 0.12892 0.13338 0.13594 0.14491 0.14724 0.16179 0.16658 0.17850 0.17970 0.18916 0.19185 0.19371 0.19459 0.19586 0.19613 0.20421 0.20571 0.21498 0.21777 0.21790 0.22395 0.22837 0.23351 0.23451 0.24142 0.25778 0.25912 0.29334 0.29514 0.30331 0.30760 0.31149 0.31151 0.31829 0.32515 0.33030 0.33751 0.35967 0.36265 0.37015 0.37373 0.37806 0.38427 0.38673 0.42380 0.42447 0.43250 0.44881 0.45858 0.46437 0.47173 0.48002 0.48030 0.48199 0.51414 0.51486 0.52160 0.52214 0.53284 0.67481 0.69230 0.70391 0.70635 0.73310 0.75544 0.83660 0.83708 0.84901 0.88104 0.89965 0.90680 0.95612 0.95858 0.95887 0.97280 0.97762 0.98100 1.00465 1.00878 1.03596 1.05705 1.06708 1.10160 1.11279 1.11502 1.11730 1.13688 1.14597 1.14679 1.17130 1.18353 1.18368 1.19313 1.22410 1.22782 1.25753 1.26439 1.31270 1.32566 1.39826 1.40962 1.44224 1.47523 1.73567 1.82329 22.45453 22.46362 22.57980 22.58736 22.60566 22.60569 22.65633 22.66306 22.67044 22.67148 22.68668 22.68791 41.52977 41.54130 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.215718 -0.215718 0.033400 0.033384 -0.425069 -0.451312 -0.425065 -0.451315 -0.395294 -0.392115 -0.395297 -0.392109 -0.386576 -0.386576 0.198555 0.198556 0.196245 0.230909 0.216066 0.206340 0.196241 0.230917 0.216064 0.206345 0.202325 0.192961 0.195360 0.203678 0.202324 0.192963 0.195356 0.203679 0.199674 0.190573 0.199673 0.190573 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 O O C C C C C C C C C C C C -0.215718 -0.215718 0.231955 0.231941 0.002085 -0.028906 0.002093 -0.028906 -0.000008 0.006923 -0.000010 0.006926 0.003672 0.003670 0.00000 -2.09398719e-05 2.22549637e-05 -2.32704047e-01 1.82390406e+02 -4.42873278e+00 1.21746371e+02 -4.24924306e-04 1.55022369e-04 1.12703815e+02 -0.0005 -0.0004 0.0003 3.5030 6.1126 12.3357 35.4508 60.2584 60.9659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9368 59.3224 60.6675 101.9096 120.6272 175.2359 195.3612 224.1578 227.6002 258.3544 319.1827 319.6365 375.5991 394.4480 425.1842 436.9506 439.9293 471.3056 475.7359 538.2015 581.5359 782.3882 784.1868 788.0165 792.9872 809.6840 841.0856 843.6380 877.3028 880.8278 895.7156 896.5842 914.9966 921.4938 936.3109 941.2159 1015.2056 1020.0896 1044.3088 1045.1878 1052.8701 1053.5585 1075.6640 1081.3063 1110.5329 1110.5820 1147.4257 1149.9796 1187.2985 1193.9835 1238.5949 1241.0503 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