Gaussian 09 GINC-KIMIK2065 CBGUSER 000115787 EM64L-G09RevD.01 29-Aug-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 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,7,13,9,10,6,5,11,12,8,4,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;s8;s8;s9;s10;s11s12;s11;s12;s5;s5;s6;s6;s7;s7;s7;s2;s9;s10;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9093.inp" -scrdir="/scratch/" chk=000115787.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 000115787 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 5 8 4 23 6 27 5 6 7 16 17 18 19 20 21 22 9 10 11 24 12 25 13 14 13 15 26 28 29 30 31 32 33 1.4192 1.3715 1.4309 0.9726 1.4234 0.9724 1.535 1.5354 1.5309 1.0987 1.0982 1.095 1.0955 1.0962 1.0948 1.0961 1.3898 1.3898 1.3948 1.087 1.3949 1.0861 1.3947 1.4913 1.3949 1.4913 1.0875 1.0953 1.0954 1.0946 1.0954 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 6 2 2 2 5 5 6 1 1 1 4 4 16 3 3 3 4 4 18 4 4 4 20 20 21 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 11 11 11 28 28 29 12 12 12 31 31 32 1 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 23 27 5 6 7 6 7 7 4 16 17 16 17 17 4 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 24 24 12 25 25 13 14 14 13 15 15 12 26 26 28 29 30 29 30 30 31 32 33 32 33 33 116.888 107.7437 107.0429 107.8621 108.4237 106.9976 112.9226 110.9348 109.4824 110.9175 112.1633 109.0459 108.2944 109.2522 107.06 110.2373 108.3383 107.2649 111.3618 110.5668 108.9527 110.7753 112.0542 110.7806 108.2797 106.2665 108.4704 119.6297 119.6277 120.7426 119.6299 119.869 120.501 119.6182 122.0769 118.2842 120.0012 119.9906 120.0081 120.0017 119.9909 120.0074 120.0065 119.9405 120.0526 111.2181 111.108 110.0661 106.9718 108.6455 108.729 110.9414 110.0716 111.4058 108.8366 106.9792 108.5031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 23 23 23 27 27 27 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 10 10 1 1 9 9 8 8 24 24 8 8 25 25 9 9 14 14 9 9 9 13 13 13 10 10 15 15 10 10 10 13 13 13 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 5 5 5 8 8 4 4 4 6 6 6 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 4 16 17 9 10 5 6 7 4 18 19 1 16 17 1 16 17 1 16 17 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 22 11 24 11 24 12 25 12 25 13 14 13 14 13 15 13 15 12 26 12 26 28 29 30 28 29 30 11 26 11 26 31 32 33 31 32 33 -152.5293 -31.2942 87.114 150.0036 -30.0104 -63.5231 59.0701 177.0668 179.944 -57.9701 59.5025 -175.7145 60.7999 -55.4805 64.4973 -58.9883 -175.2686 -58.8343 177.6801 61.3998 -63.4761 176.2416 54.9601 55.9885 -64.2938 174.4247 -179.8792 59.8385 -61.4431 -57.0181 -178.0587 60.6528 -174.4277 64.5316 -56.7569 60.2846 -60.756 177.9555 -179.9975 -0.1422 0.0166 179.872 -179.9963 -1.6787 -0.0105 178.3071 -0.0101 179.9847 -179.8645 0.1303 -0.0022 -179.9654 -178.3833 1.6535 -0.0024 179.7632 -179.9972 -0.2315 28.9375 147.984 -91.5228 -151.0678 -32.0212 88.472 0.0086 -179.7568 179.9717 0.2064 -37.0704 83.453 -156.1395 142.9664 -96.5102 23.8973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7287 LenP2D= 23903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.75D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00019 0.00170 0.00213 0.00337 0.00403 0.00454 0.01297 0.01635 0.01738 0.02027 0.02155 0.02172 0.02188 0.02200 0.02241 0.02365 0.02669 0.04057 0.05470 0.05554 0.05678 0.05781 0.05993 0.06143 0.06317 0.07004 0.07184 0.07233 0.07286 0.07373 0.11203 0.11356 0.13286 0.13955 0.14731 0.15347 0.15799 0.16001 0.16002 0.16006 0.16025 0.16029 0.16049 0.16178 0.16210 0.16320 0.16407 0.16578 0.16921 0.17311 0.22142 0.23133 0.23228 0.23626 0.23735 0.24514 0.25334 0.25372 0.28913 0.29486 0.30355 0.33311 0.33407 0.33586 0.33926 0.33980 0.34118 0.34142 0.34174 0.34188 0.34237 0.34250 0.34284 0.34427 0.34557 0.34561 0.34733 0.35162 0.35200 0.35698 0.39247 0.40437 0.42787 0.43147 0.43230 0.44245 0.46646 0.47325 0.47970 0.52442 0.53202 0.53816 RFO step: Lambda=-1.18224909D-09. 1 2 3 0.00286269 0.00001483 0.00000000 0.00001430 0.00000005 0.00000005 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 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 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 2.78323 2.65738 2.78983 1.88441 2.79766 1.86531 2.92237 2.91550 2.89380 2.09371 2.09282 2.09060 2.09445 2.08554 2.08474 2.08562 2.67919 2.66898 2.66328 2.06957 2.68540 2.06905 2.68953 2.87199 2.66884 2.87300 2.07355 2.08522 2.09006 2.09156 2.09095 2.09100 2.08517 2.05730 1.84953 1.92850 1.86202 1.89668 1.86957 1.93006 1.95478 1.94681 1.88135 1.91850 1.92841 1.91637 1.90211 1.91670 1.83414 1.93952 1.92654 1.92050 1.91060 1.93022 1.92544 1.93269 1.91087 1.91522 1.88421 1.89450 2.00971 2.16735 2.10612 2.09802 2.07020 2.11496 2.08782 2.11271 2.08265 2.07505 2.10778 2.10034 2.08224 2.08949 2.11145 2.11712 2.08275 2.08332 1.94750 1.94168 1.93977 1.88306 1.88007 1.86840 1.94254 1.94280 1.94416 1.86912 1.88095 1.88092 3.13583 -1.05905 1.05909 -3.13812 0.00123 -1.42511 0.65632 2.76191 3.08554 -1.12095 1.02723 -3.09925 1.09428 -1.00581 1.12431 -0.96535 -3.06544 -1.05885 3.13468 1.03459 -0.85791 -2.94730 1.21116 1.18040 -0.90899 -3.03372 -2.91511 1.27868 -0.84605 -1.07580 3.08366 0.99537 -3.11166 1.04781 -1.04049 0.99764 -1.12608 3.06881 3.14152 0.00235 0.00208 -3.13708 -3.14004 0.00052 -0.00080 3.13975 -0.00239 3.13493 3.13672 -0.00915 -0.00012 3.13939 -3.14069 -0.00118 0.00148 -3.13800 -3.13585 0.00785 0.10043 2.20446 -1.99848 -3.04550 -0.94147 1.13877 -0.00023 3.13926 -3.13972 -0.00023 -1.04240 1.04134 3.14113 2.09708 -2.10237 -0.00257 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00011 0.00010 -0.00013 0.00017 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00012 -0.00013 -0.00012 0.00016 0.00028 0.00012 0.00012 0.00014 -0.00081 -0.00079 -0.00081 0.00016 0.00015 0.00014 0.00019 0.00018 0.00017 0.00014 0.00013 0.00011 -0.00011 -0.00008 -0.00009 -0.00013 -0.00009 -0.00011 -0.00010 -0.00007 -0.00008 -0.00012 -0.00012 -0.00013 -0.00010 -0.00010 -0.00011 -0.00013 -0.00013 -0.00014 -0.00003 -0.00003 -0.00014 -0.00015 -0.00011 0.00003 0.00002 0.00015 0.00022 0.00068 0.00023 0.00068 0.00002 0.00015 -0.00011 0.00002 -0.00018 -0.00025 -0.00064 -0.00070 -0.00908 -0.00933 -0.00936 -0.00862 -0.00887 -0.00889 0.00006 0.00013 -0.00007 -0.00001 0.00020 0.00021 0.00021 0.00034 0.00035 0.00035 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00014 -0.00002 -0.00016 -0.00004 -0.00003 -0.00016 -0.00015 -0.00168 -0.00174 -0.00173 -0.00156 -0.00162 -0.00160 0.00002 0.00001 0.00016 0.00015 -0.00152 -0.00152 -0.00149 -0.00166 -0.00166 -0.00162 0.00002 0.00002 0.00006 0.00000 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00008 -0.00008 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00012 0.00012 -0.00017 0.00019 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00020 -0.00021 -0.00021 0.00021 0.00033 0.00011 0.00013 0.00012 0.00001 0.00004 0.00003 0.00001 0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00004 -0.00002 -0.00005 -0.00010 -0.00009 -0.00012 -0.00010 -0.00009 -0.00011 -0.00004 -0.00004 -0.00006 -0.00019 -0.00020 -0.00020 -0.00018 -0.00018 -0.00019 -0.00024 -0.00024 -0.00025 -0.00005 -0.00006 -0.00016 -0.00017 -0.00011 0.00005 0.00002 0.00017 0.00026 0.00084 0.00027 0.00085 0.00002 0.00002 -0.00013 -0.00013 -0.00022 -0.00028 -0.00080 -0.00085 -0.01076 -0.01107 -0.01108 -0.01017 -0.01048 -0.01050 0.00009 0.00014 0.00009 0.00014 -0.00132 -0.00131 -0.00128 -0.00132 -0.00131 -0.00128 2.78326 2.65740 2.78990 1.88441 2.79769 1.86531 2.92237 2.91547 2.89379 2.09370 2.09281 2.09060 2.09445 2.08555 2.08474 2.08561 2.67921 2.66896 2.66326 2.06957 2.68542 2.06904 2.68955 2.87200 2.66881 2.87298 2.07355 2.08521 2.09014 2.09148 2.09097 2.09099 2.08517 2.05728 1.84953 1.92846 1.86203 1.89666 1.86953 1.93008 1.95479 1.94684 1.88134 1.91850 1.92839 1.91637 1.90214 1.91671 1.83414 1.93950 1.92652 1.92053 1.91060 1.93023 1.92546 1.93270 1.91083 1.91521 1.88420 1.89451 2.00970 2.16736 2.10613 2.09801 2.07020 2.11497 2.08782 2.11273 2.08264 2.07505 2.10784 2.10029 2.08223 2.08950 2.11145 2.11712 2.08274 2.08332 1.94750 1.94155 1.93988 1.88289 1.88026 1.86839 1.94253 1.94283 1.94416 1.86912 1.88092 1.88093 3.13563 -1.05925 1.05888 -3.13791 0.00156 -1.42499 0.65645 2.76204 3.08556 -1.12091 1.02725 -3.09924 1.09430 -1.00582 1.12434 -0.96530 -3.06543 -1.05888 3.13466 1.03453 -0.85800 -2.94739 1.21105 1.18030 -0.90908 -3.03383 -2.91516 1.27864 -0.84611 -1.07599 3.08346 0.99517 -3.11183 1.04762 -1.04067 0.99741 -1.12632 3.06857 3.14148 0.00230 0.00192 -3.13726 -3.14014 0.00056 -0.00078 3.13993 -0.00213 3.13577 3.13699 -0.00830 -0.00010 3.13941 -3.14082 -0.00131 0.00126 -3.13828 -3.13665 0.00699 0.08967 2.19340 -2.00957 -3.05568 -0.95195 1.12827 -0.00014 3.13940 -3.13963 -0.00009 -1.04372 1.04003 3.13986 2.09576 -2.10367 -0.00385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.017532 0.002863 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.563454e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 5 8 4 23 6 27 5 6 7 16 17 18 19 20 21 22 9 10 11 24 12 25 13 14 13 15 26 28 29 30 31 32 33 1.4728 1.4062 1.4763 0.9972 1.4805 0.9871 1.5465 1.5428 1.5313 1.1079 1.1075 1.1063 1.1083 1.1036 1.1032 1.1037 1.4178 1.4124 1.4093 1.0952 1.4211 1.0949 1.4232 1.5198 1.4123 1.5203 1.0973 1.1035 1.106 1.1068 1.1065 1.1065 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 6 2 2 2 5 5 6 1 1 1 4 4 16 3 3 3 4 4 18 4 4 4 20 20 21 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 11 11 11 28 28 29 12 12 12 31 31 32 1 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 23 27 5 6 7 6 7 7 4 16 17 16 17 17 4 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 24 24 12 25 25 13 14 14 13 15 15 12 26 26 28 29 30 29 30 30 31 32 33 32 33 33 117.8746 105.9705 110.4947 106.686 108.672 107.1187 110.5843 112.0004 111.5438 107.7932 109.9222 110.4899 109.8001 108.983 109.819 105.0886 111.1261 110.3825 110.0365 109.4694 110.5936 110.3195 110.735 109.4845 109.7339 107.9572 108.5466 115.148 124.1802 120.6716 120.2078 118.6137 121.1784 119.6233 121.0496 119.3271 118.8918 120.7671 120.3406 119.3035 119.7191 120.9773 121.3018 119.3329 119.3652 111.5838 111.2498 111.1405 107.8917 107.72 107.0512 111.2992 111.3142 111.3924 107.0928 107.7704 107.7688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 23 23 23 27 27 27 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 10 10 1 1 9 9 8 8 24 24 8 8 25 25 9 9 14 14 9 9 9 13 13 13 10 10 15 15 10 10 10 13 13 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 8 8 4 4 4 6 6 6 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 4 16 17 9 10 5 6 7 4 18 19 1 16 17 1 16 17 1 16 17 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 22 11 24 11 24 12 25 12 25 13 14 13 14 13 15 13 15 12 26 12 26 28 29 30 28 29 30 11 26 11 26 31 32 33 31 32 179.6699 -60.6789 60.6817 -179.8012 0.0705 -81.6526 37.6045 158.246 176.7884 -64.2256 58.8558 -177.5739 62.6976 -57.6288 64.4183 -55.3102 -175.6366 -60.6675 179.604 59.2776 -49.1544 -168.8679 69.3946 67.632 -52.0815 -173.8191 -167.0238 73.2627 -48.4748 -61.639 176.6808 57.0303 -178.2848 60.035 -59.6155 57.1606 -64.5196 175.8299 179.996 0.1349 0.1194 -179.7417 -179.9109 0.0295 -0.0459 179.8945 -0.1368 179.6182 179.7206 -0.5244 -0.0069 179.874 -179.9483 -0.0674 0.085 -179.7944 -179.6711 0.4495 5.7541 126.3065 -114.5047 -174.4944 -53.942 65.2468 -0.0131 179.8662 -179.8925 -0.0131 -59.7251 59.6644 179.9737 120.1538 -120.4567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,7,13,9,10,6,5,11,12,8,4,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;s8;s8;s9;s10;s11s12;s11;s12;s5;s5;s6;s6;s7;s7;s7;s2;s9;s10;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655960 0.000000 3.524442 2.856159 0.000000 2.434272 1.430895 2.428069 0.000000 1.419177 2.398120 2.926428 1.534972 0.000000 3.018398 2.406985 1.423414 1.535395 2.559191 0.000000 2.922481 2.381531 3.763589 1.530859 2.525644 2.503761 0.000000 1.371524 4.745544 4.170959 3.655057 2.378167 4.043236 4.292169 0.000000 2.386916 5.871797 4.794067 4.650383 3.605906 4.685956 5.165724 1.389795 0.000000 2.386870 5.048045 4.748170 4.276587 2.775869 4.872089 5.080275 1.389770 2.416130 0.000000 3.658601 7.040041 5.815264 5.912760 4.741400 5.923906 6.519895 2.406993 1.394767 2.789843 0.000000 3.658611 6.369401 5.777617 5.623642 4.145467 6.072315 6.452499 2.406955 2.789658 1.394912 2.415902 0.000000 4.150761 7.253091 6.246224 6.321366 4.956981 6.522961 7.069876 2.779237 2.415741 2.416050 1.394674 1.394878 0.000000 4.886582 8.295560 6.798897 7.089088 6.063203 6.895277 7.603853 3.773879 2.499759 4.281147 1.491303 3.781710 2.499899 0.000000 4.886674 7.085725 6.731949 6.584335 5.079772 7.157334 7.484047 3.773883 4.280970 2.499893 3.781672 1.491312 2.500072 4.999041 0.000000 2.097092 2.633154 2.569080 2.149928 1.098744 2.776307 3.464528 2.535021 3.731361 2.590479 4.664855 3.814414 4.698296 6.015759 4.611620 0.000000 2.058483 2.605037 3.902168 2.161919 1.098221 3.496099 2.770110 2.862809 4.203793 2.903963 5.241407 4.270225 5.268177 6.635776 4.992002 1.766730 0.000000 2.773188 3.367651 2.050842 2.186623 2.863485 1.095012 2.760625 3.714056 4.069325 4.784681 5.342408 5.905567 6.139888 6.159771 7.144861 3.201107 3.868155 0.000000 4.028847 2.631476 2.037608 2.177008 3.503992 1.095506 2.761972 5.118489 5.720310 5.950766 6.973732 7.164090 7.611360 7.879216 8.224920 3.749202 4.316770 1.782810 0.000000 3.952002 2.619575 4.070254 2.176165 3.481730 2.754708 1.096210 5.318546 6.121478 6.127169 7.492049 7.496801 8.092865 8.511728 8.520459 4.299814 3.745374 3.111665 2.559248 0.000000 2.667360 3.353796 4.094408 2.191026 2.834748 2.777026 1.094762 3.991357 4.629687 5.000834 6.014534 6.304722 6.732851 6.966083 7.478335 3.831819 3.205243 2.583199 3.141727 1.775671 0.000000 3.244756 2.648494 4.589649 2.176132 2.754395 3.467551 1.096077 4.546635 5.557823 5.134640 6.854187 6.515857 7.263795 8.023890 7.417892 3.748058 2.545941 3.780026 3.759801 1.753901 1.777698 0.000000 3.895046 0.972560 2.466950 1.959990 2.572446 2.547203 3.231051 4.781281 5.901232 4.934559 6.958370 6.160095 7.069631 8.226026 6.782094 2.380207 2.893117 3.568599 2.858298 3.505637 4.103369 3.550996 0.000000 2.621120 6.017006 4.802720 4.674771 3.939247 4.502966 4.997827 2.148906 1.086993 3.397784 2.160077 3.876620 3.404151 2.715229 5.367928 4.222061 4.646588 3.683744 5.439420 5.854656 4.293408 5.522304 6.140872 0.000000 2.658690 4.545151 4.771115 4.039860 2.520865 4.891511 4.882086 2.171214 3.411372 1.086075 3.875326 2.135666 3.388243 5.366567 2.676265 2.291821 2.316109 5.028922 5.912703 5.908986 5.017005 4.775472 4.419313 4.309069 0.000000 5.238264 8.281051 7.187019 7.386848 6.014629 7.549020 8.157074 3.866741 3.400897 3.401951 2.154481 2.155857 1.087510 2.705894 2.708051 5.691516 6.294164 7.158143 8.633230 9.179083 7.812963 8.338634 8.048690 4.303061 4.282238 0.000000 4.208033 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 1.13217 0.85951 0.93282 0.89349 1.00364 1.21961 1.26077 0.17859 0.36569 0.42775 1.13229 0.85948 0.94181 0.92023 1.19741 1.16120 1.10609 0.44351 0.38330 0.29834 1.13225 0.85960 0.93726 0.90216 1.33091 1.14468 0.99883 0.51625 0.41186 0.23124 1.17443 0.81388 0.74644 0.45556 0.83126 0.79705 0.89898 0.01478 -0.03556 0.04744 1.17434 0.81407 0.74566 0.62997 0.83017 0.84222 0.95207 0.05160 0.14602 0.18391 1.17435 0.81416 0.74669 0.60756 0.94344 0.91608 0.75903 0.21206 0.17329 0.05926 1.17419 0.81425 0.72580 0.69294 0.92723 0.93241 0.87545 0.21024 0.23336 0.15045 1.17438 0.81392 0.78041 0.23501 0.78411 0.97632 0.80939 -0.04141 -0.13690 0.17367 1.17426 0.81401 0.74398 0.55680 0.91822 0.92702 0.82138 0.15899 0.24764 0.24910 1.17423 0.81400 0.74280 0.55404 0.92410 0.92236 0.83179 0.09503 0.23538 0.27055 1.17438 0.81399 0.76220 0.32954 0.91077 0.92233 0.76632 -0.21163 -0.17549 0.17639 1.17437 0.81391 0.75977 0.35133 0.91681 0.91841 0.76337 -0.22969 -0.15811 0.17513 1.17430 0.81396 0.74552 0.55952 0.92472 0.91794 0.81199 0.27388 0.15853 0.25656 1.17415 0.81429 0.72566 0.71706 0.91986 0.90479 0.93120 0.21397 0.18557 0.23243 1.17415 0.81428 0.72568 0.71678 0.93058 0.89532 0.93023 0.23583 0.17042 0.22958 0.51569 0.24966 0.51882 0.25243 0.52005 0.27260 0.52114 0.26140 0.51215 0.26042 0.51036 0.25781 0.51206 0.25577 0.49314 0.15984 0.51674 0.22747 0.52048 0.21979 0.52095 0.23391 0.49602 0.14422 0.51429 0.26132 0.51398 0.26115 0.51232 0.25254 0.51410 0.26128 0.51218 0.25180 0.51452 0.26092 0.7796 1.3996 -1.7654 2.3840 -90.7467 -81.4830 -89.7968 -7.7177 2.7093 -2.8239 -3.4046 5.8592 -2.4546 -7.7177 2.7093 -2.8239 64.0855 3.8503 -13.3561 1.7559 36.0793 -20.9428 -19.3126 8.2014 -9.8696 8.0453 -4285.7962 -1033.5415 -445.9164 -136.8563 57.6078 2.8405 -6.5685 53.5615 -41.4367 -845.9054 -746.9294 -225.2306 -9.1079 45.1252 -15.9975 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,7,13,9,10,6,5,11,12,8,4,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;s8;s8;s9;s10;s11s12;s11;s12;s5;s5;s6;s6;s7;s7;s7;s2;s9;s10;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.713173 0.000000 3.648809 2.673637 0.000000 2.439825 1.476317 2.400245 0.000000 1.472823 2.425301 2.945237 1.546454 0.000000 2.958005 2.453200 1.480457 1.542815 2.539584 0.000000 2.938974 2.419794 3.773951 1.531335 2.551623 2.541730 0.000000 1.406224 4.883888 4.708894 3.761511 2.466440 4.261411 4.249951 0.000000 2.383696 6.086762 5.677798 4.812981 3.736223 5.087064 5.058281 1.417767 0.000000 2.490745 5.211010 5.214486 4.412985 2.891372 5.082428 5.090314 1.412364 2.459219 0.000000 3.691504 7.324697 6.883612 6.129813 4.915445 6.428362 6.405202 2.450916 1.409348 2.847337 0.000000 3.767139 6.619576 6.513008 5.827456 4.311892 6.432952 6.438304 2.449144 2.838056 1.421052 2.471594 0.000000 4.213563 7.536898 7.230385 6.540774 5.129238 6.992607 6.984035 2.810405 2.439291 2.445094 1.423240 1.412290 0.000000 4.928653 8.633585 8.054371 7.347027 6.268937 7.505694 7.474966 3.849325 2.547042 4.367081 1.519793 3.859524 2.553555 0.000000 5.034615 7.348363 7.379319 6.805186 5.258931 7.501121 7.517453 3.840086 4.358370 2.544181 3.867546 1.520324 2.552685 5.104586 0.000000 2.123393 2.690020 2.560173 2.186283 1.107942 2.744298 3.505678 2.766075 4.083302 2.855285 5.123313 4.211955 5.158161 6.525676 4.989925 0.000000 2.130167 2.634839 3.885254 2.175366 1.107470 3.492467 2.783082 2.774630 4.090604 2.863064 5.130954 4.218780 5.165309 6.535111 4.994322 1.812749 0.000000 2.551838 3.409180 2.143888 2.184889 2.721354 1.106295 2.903013 3.761674 4.337944 4.786404 5.680923 6.039526 6.399512 6.633660 7.247538 2.976027 3.762911 0.000000 3.906286 2.776144 2.136148 2.179118 3.496786 1.108337 2.696418 5.260681 5.995871 6.140617 7.370624 7.498160 8.016835 8.364714 8.582019 3.788486 4.329781 1.820676 0.000000 3.943661 2.681960 4.021563 2.176396 3.509002 2.770480 1.103622 5.296379 6.041997 6.163474 7.414721 7.522770 8.051244 8.417517 8.596729 4.341915 3.784315 3.278382 2.462550 0.000000 2.603622 3.393324 4.204881 2.181343 2.810482 2.835899 1.103198 3.842824 4.378181 4.908057 5.738671 6.161340 6.494406 6.665787 7.389339 3.820910 3.148021 2.763350 3.062951 1.804777 0.000000 3.322678 2.631182 4.547034 2.165758 2.788131 3.493035 1.103661 4.442725 5.330739 5.083031 6.578249 6.385247 7.018420 7.704633 7.344619 3.794683 2.562032 3.895678 3.709411 1.785244 1.791554 0.000000 4.041712 0.997189 2.076274 1.995998 2.741877 2.423525 3.242453 5.141129 6.366565 5.379919 7.566588 6.761701 7.720709 8.893325 7.419999 2.604656 3.142821 3.433687 2.805337 3.452226 4.116221 3.589903 0.000000 2.558867 6.191853 5.682662 4.794716 4.029093 4.888678 4.842594 2.167175 1.095172 3.438878 2.187188 3.932860 3.444204 2.778390 5.453094 4.508153 4.513240 4.009676 5.664300 5.717355 3.995990 5.255572 6.513648 0.000000 2.776259 4.620751 4.880149 4.110858 2.577481 4.926670 4.949160 2.188322 3.456338 1.094892 3.942205 2.177686 3.434243 5.461922 2.735586 2.355197 2.361295 4.868745 5.977744 5.989020 5.008271 4.849558 4.737314 4.345888 0.000000 5.310526 8.599812 8.266216 7.632048 6.204269 8.074090 8.065410 3.907680 3.431767 3.438153 2.181677 2.172191 1.097276 2.751502 2.754839 6.188564 6.194684 7.464163 9.102255 9.135719 7.560525 8.066072 8.766610 4.353096 4.337691 0.000000 4.350196 3.580642 0.987081 3.284308 3.847442 2.046794 4.538490 5.351323 6.176669 5.913708 7.352598 7.140145 7.764242 8.423680 8.027509 3.418162 4.834564 2.457580 2.415350 4.663139 4.870735 5.401235 2.932563 6.098241 5.659521 8.771635 0.000000 4.893314 8.584828 7.968257 7.211716 6.327270 7.268432 7.193230 4.069673 2.655472 4.887467 2.182017 4.651475 3.473440 1.103452 6.008582 6.695855 6.678242 6.326560 8.024866 8.053126 6.282535 7.507443 8.887026 2.426997 5.964460 3.820774 8.289732 0.000000 5.653053 9.312132 8.959113 8.064304 6.943994 8.368430 8.083444 4.522002 3.314418 4.877370 2.179786 4.187880 2.836934 1.106011 5.263777 7.261510 7.060573 7.542799 9.221340 9.049009 7.272602 8.189159 9.638851 3.601389 5.950913 2.737214 9.389399 1.786266 0.000000 5.569643 9.242133 8.387663 7.971896 6.873469 7.981662 8.246389 4.469102 3.246286 4.871933 2.179019 4.235593 2.910517 1.106807 5.345555 6.979359 7.228484 7.074481 8.864234 9.172854 7.466052 8.549809 9.399002 3.493274 5.945331 2.876496 8.661632 1.784959 1.779377 0.000000 5.256920 7.214926 7.635274 6.811077 5.294898 7.705361 7.428293 4.196314 4.868278 2.864036 4.515639 2.181232 3.286484 5.785969 1.106482 5.127656 4.805958 7.570210 8.749086 8.504418 7.390322 7.098278 7.371841 5.938896 2.790444 3.524861 8.375799 6.637217 5.836821 6.173364 0.000000 5.258360 7.233284 7.064657 6.814923 5.296369 7.403031 7.723801 4.197444 4.870866 2.863874 4.518032 2.181442 3.288403 5.786604 1.106511 4.803453 5.131355 7.220559 8.499474 8.762575 7.697954 7.621507 7.160825 5.942966 2.789202 3.527980 7.660150 6.664813 6.085303 5.896705 1.779995 0.000000 5.920212 8.428607 8.371096 7.827922 6.283305 8.474265 8.487052 4.628458 4.872793 3.466581 4.077422 2.180074 2.656048 5.062827 1.103425 6.034578 6.039392 8.141178 9.558060 9.575975 8.278952 8.317815 8.502624 5.953407 3.808388 2.393985 8.974355 6.072929 5.067172 5.183100 1.785247 1.785252 0.000000 1.0405015 0.2669965 0.2404161 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7214 LenP2D= 23540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.63D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -692.479286466873 -692.579280125808 -0.099993658935 -692.801252260867 -0.221972135059 -692.815415787782 -0.014163526916 -692.822023510530 -0.006607722747 -692.823171767897 -0.001148257367 -692.823188799794 -0.000017031897 -692.823191734885 -0.000002935091 -692.823173703602 0.000018031283 -692.823173966191 -0.000000262590 -692.823173956324 0.000000009868 -692.823174088832 -0.000000132508 -692.823174091579 -0.000000002747 -692.823174091649 -0.000000000070 -692.823174091691 -0.000000000042 -692.823174091643 0.000000000048 -692.823174092 16 6.904731258590e+02 -3.648695514730e+03 1.250003870328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.06724775e-01 5.50660228e-01 -6.94552574e-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 8 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 -0.009159277 0.032553187 0.007537416 -0.017300172 -0.017326934 0.009582028 0.012527672 -0.024827680 -0.019038696 0.003625433 0.022417753 0.011512460 -0.013793369 -0.017217698 -0.004305001 -0.000416277 0.013242502 0.015265336 -0.004596541 0.000309115 0.001046580 -0.000375812 -0.007237850 -0.002079651 -0.003491557 0.012096350 0.003912008 0.005249396 -0.013044905 -0.001433235 0.003618782 0.007867900 0.002878695 0.006090866 -0.006202572 -0.000932561 0.005176022 -0.002284801 -0.002190812 0.004669068 0.006826737 0.002848270 0.003929675 -0.007417297 0.002204448 0.004797931 0.000850279 -0.007337861 -0.005801471 -0.006279371 0.004296752 0.004165385 0.006363639 0.010614273 -0.011555017 0.001187899 0.009759768 -0.005403614 0.001941199 -0.002803333 0.005131496 0.002618045 0.000338447 0.002195696 -0.004900533 0.002309000 0.001833242 -0.005860218 -0.018282666 -0.003143758 0.004508905 0.001587578 -0.004596502 -0.003408795 0.001114319 0.005929719 -0.000785789 -0.000903580 0.001706982 0.005566575 -0.014392362 -0.002027281 0.005910678 0.001407207 0.006238252 -0.000577526 -0.001169827 0.002406295 0.005358762 -0.006505851 -0.003116680 -0.006105729 0.001382433 -0.000315047 -0.005601467 -0.006723347 0.005800465 -0.000540359 -0.001498237 0.032553187 0.008471846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.844048536390 -692.844065101696 -0.000016565306 -692.844065095575 0.000000006121 -692.844065108057 -0.000000012482 -692.844065108413 -0.000000000356 -692.844065108452 -0.000000000039 -692.844065108429 0.000000000023 -692.844065108 7 6.894030191438e+02 -3.603211924852e+03 1.228006207907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -18.783803 -18.777873 -18.748931 -9.961934 -9.955134 -9.950237 -9.942698 -9.910138 -9.909159 -9.892189 -9.889847 -9.887451 -9.886993 -9.886644 -9.880482 -0.960476 -0.946317 -0.913834 -0.771675 -0.719916 -0.702358 -0.675874 -0.630444 -0.622628 -0.615453 -0.606760 -0.530257 -0.515423 -0.496375 -0.473248 -0.464053 -0.443241 -0.432472 -0.423017 -0.412483 -0.407323 -0.372688 -0.367569 -0.364329 -0.361488 -0.354956 -0.344698 -0.342011 -0.333563 -0.332966 -0.318063 -0.311327 -0.307125 -0.302972 -0.296605 -0.272550 -0.271971 -0.257599 -0.237142 -0.215378 -0.205957 -0.183674 -0.026222 -0.017013 0.017592 0.052083 0.085998 0.091168 0.099539 0.100145 0.103391 0.112374 0.113584 0.121865 0.139259 0.143337 0.145280 0.148048 0.157638 0.159602 0.167285 0.170499 0.175248 0.183289 0.184788 0.187105 0.193110 0.198781 0.203944 0.215960 0.220751 0.224618 0.246364 0.253062 0.254533 0.263881 0.271906 0.273836 0.290760 0.292815 0.296412 0.311139 0.328701 0.330687 0.339611 0.349418 0.357229 0.365891 0.380650 0.382450 0.391244 0.394595 0.402156 0.406755 0.417670 0.423591 0.429749 0.439845 0.450214 0.459033 0.473022 0.480005 0.483978 0.509241 0.527687 0.557057 0.569918 0.584887 0.604997 0.625897 0.644773 0.656666 0.660667 0.680363 0.715384 0.760037 0.762514 0.779563 0.804250 0.837010 0.840214 0.880086 0.890427 0.896993 0.902444 0.905183 0.935312 0.950531 0.974938 0.983394 1.001629 1.025360 1.049690 1.062568 1.066395 1.078988 1.080193 1.092514 1.104673 1.114611 1.136745 1.143302 1.152268 1.157435 1.193645 1.242092 1.263945 1.281079 1.303124 1.311551 1.338322 1.353585 1.462005 1.627486 1.752283 1.828053 22.309610 22.470449 22.557124 22.563116 22.575795 22.636572 22.637991 22.645690 22.656495 22.698674 22.714310 22.806807 41.459985 41.548953 41.578455 29.116115 29.119373 29.118131 15.959801 15.956601 15.958719 15.957381 15.956214 15.956581 15.953610 15.953658 15.955971 15.956063 15.954214 15.955447 2.489289 2.484111 2.606890 1.518997 1.677710 1.499854 1.654443 1.516874 1.529197 1.480841 1.546513 1.684863 1.492927 1.639159 1.560118 1.301209 1.399421 1.272648 1.357447 1.247384 1.436800 0.969424 1.303962 1.351909 0.940593 1.252977 1.104083 1.454490 1.202726 1.368987 1.446698 1.404388 1.569668 1.653351 1.562423 2.016374 2.059592 1.513494 2.180679 2.290754 1.183729 1.646632 1.407287 1.562652 1.636664 2.102843 1.381488 1.540782 1.283270 1.044358 1.660918 1.211162 1.462510 1.301274 1.314982 1.543271 1.366308 1.367607 1.133390 1.283736 1.237521 1.395661 1.283444 0.887325 1.417477 1.078682 1.344389 1.312782 1.204311 1.476024 1.324766 1.696476 1.828774 1.597481 1.154358 1.345023 1.167507 1.432296 1.643589 1.353208 1.369158 1.792097 1.740024 1.421509 1.976314 1.698535 1.574155 1.568897 2.464214 1.950904 1.623636 1.456996 2.040003 2.427817 1.861845 1.574560 1.794439 2.163376 2.343360 2.531472 2.513081 1.658783 1.921467 1.654953 1.775444 1.925323 1.913428 2.284506 2.900033 2.536165 3.238667 2.389554 2.140953 2.140763 2.273264 2.492211 2.571622 2.492173 2.451356 2.889703 2.960856 2.953954 3.055378 3.035923 2.823473 2.984269 3.047339 2.994258 3.014071 2.990660 2.915094 2.856896 2.672326 2.691904 2.595618 2.692949 2.540990 2.824843 2.725800 2.775240 2.764996 2.614147 2.745897 2.761170 3.004850 2.738341 2.644506 2.701644 2.676674 2.698818 3.089822 3.065745 2.990131 4.697680 5.051666 5.387509 57.409588 57.408968 57.410292 57.412468 57.399262 57.400264 57.392124 57.389927 57.378517 57.397373 57.394810 57.384725 105.852183 105.846579 105.841616 6.894030191438D+02 PT5034.500S 2017-08-29T02:27:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O 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 -0.274054 -0.443644 -0.465042 0.255749 -0.370028 -0.405922 -0.736308 0.431109 -0.611401 -0.564278 0.531201 0.514690 -0.636920 -0.818988 -0.822842 0.234649 0.228751 0.207350 0.217459 0.227428 0.231828 0.232172 0.347021 0.255790 0.259728 0.245143 0.359755 0.224394 0.224866 0.235138 0.224618 0.236024 0.224566 0.00000 -9.95024 -9.94270 -9.91014 -9.90916 -9.89219 -9.88985 -9.88745 -9.88699 -9.88664 -9.88048 -0.96048 -0.94632 -0.91383 -0.77167 -0.71992 -0.70236 -0.67587 -0.63044 -0.62263 -0.61545 -0.60676 -0.53026 -0.51542 -0.49637 -0.47325 -0.46405 -0.44324 -0.43247 -0.42302 -0.41248 -0.40732 -0.37269 -0.36757 -0.36433 -0.36149 -0.35496 -0.34470 -0.34201 -0.33356 -0.33297 -0.31806 -0.31133 -0.30713 -0.30297 -0.29660 -0.27255 -0.27197 -0.25760 -0.23714 -0.21538 -0.20596 -0.18367 -0.02622 -0.01701 0.01759 0.05208 0.08600 0.09117 0.09954 0.10014 0.10339 0.11237 0.11358 0.12186 0.13926 0.14334 0.14528 0.14805 0.15764 0.15960 0.16729 0.17050 0.17525 0.18329 0.18479 0.18711 0.19311 0.19878 0.20394 0.21596 0.22075 0.22462 0.24636 0.25306 0.25453 0.26388 0.27191 0.27384 0.29076 0.29282 0.29641 0.31114 0.32870 0.33069 0.33961 0.34942 0.35723 0.36589 0.38065 0.38245 0.39124 0.39460 0.40216 0.40675 0.41767 0.42359 0.42975 0.43985 0.45021 0.45903 0.47302 0.48001 0.48398 0.50924 0.52769 0.55706 0.56992 0.58489 0.60500 0.62590 0.64477 0.65667 0.66067 0.68036 0.71538 0.76004 0.76251 0.77956 0.80425 0.83701 0.84021 0.88009 0.89043 0.89699 0.90244 0.90518 0.93531 0.95053 0.97494 0.98339 1.00163 1.02536 1.04969 1.06257 1.06639 1.07899 1.08019 1.09251 1.10467 1.11461 1.13674 1.14330 1.15227 1.15744 1.19364 1.24209 1.26394 1.28108 1.30312 1.31155 1.33832 1.35359 1.46201 1.62749 1.75228 1.82805 22.30961 22.47045 22.55712 22.56312 22.57579 22.63657 22.63799 22.64569 22.65650 22.69867 22.71431 22.80681 41.45999 41.54895 41.57846 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 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0.03290 -0.00815 -0.00086 0.00402 0.01503 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85939 0.93962 0.91456 0.97999 1.14572 1.30971 0.20211 0.35230 0.46703 1.13237 0.85943 0.94409 0.93362 1.20353 1.13343 1.09508 0.44950 0.39598 0.32410 1.13231 0.85958 0.93801 0.91628 1.34076 1.12875 0.97557 0.52717 0.43950 0.23584 1.17449 0.81385 0.74390 0.48576 0.81290 0.77932 0.90794 0.00790 -0.00305 0.03828 1.17443 0.81404 0.74713 0.63313 0.80269 0.80497 0.97576 0.03775 0.12070 0.21209 1.17443 0.81417 0.74453 0.63326 0.96725 0.86772 0.74530 0.24292 0.13354 0.06923 1.17421 0.81427 0.72543 0.69956 0.93142 0.92353 0.86824 0.21310 0.21975 0.15290 1.17447 0.81398 0.77827 0.28225 0.76318 0.95748 0.80920 -0.06364 -0.11462 0.18597 1.17432 0.81404 0.74455 0.57550 0.91335 0.91684 0.80844 0.15840 0.24015 0.26391 1.17428 0.81406 0.74022 0.57581 0.92022 0.90779 0.82251 0.05808 0.20208 0.28894 1.17444 0.81404 0.76008 0.36946 0.91062 0.90387 0.75325 -0.20449 -0.17565 0.19918 1.17443 0.81397 0.75734 0.39210 0.91155 0.90197 0.75311 -0.24380 -0.13872 0.19582 1.17435 0.81401 0.74458 0.57950 0.92377 0.90253 0.80098 0.25419 0.13204 0.26519 1.17420 0.81431 0.72344 0.73352 0.91359 0.89314 0.92294 0.21680 0.19235 0.22852 1.17420 0.81430 0.72323 0.73472 0.92330 0.88418 0.92212 0.24204 0.17197 0.22716 0.51143 0.25486 0.51249 0.25840 0.51102 0.25880 0.51422 0.27349 0.50946 0.26902 0.50654 0.26413 0.50848 0.25995 0.47472 0.16600 0.51324 0.23607 0.51611 0.22878 0.51658 0.25005 0.48558 0.15180 0.51162 0.26482 0.50844 0.26409 0.50779 0.26252 0.50814 0.26274 0.50820 0.26345 0.51155 0.26530 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 O 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 -0.302722 -0.471121 -0.493779 0.238713 -0.322696 -0.392350 -0.722423 0.413468 -0.609497 -0.503979 0.495194 0.482241 -0.591124 -0.812811 -0.817208 0.233705 0.229113 0.230177 0.212285 0.221520 0.229324 0.231566 0.359276 0.250688 0.255112 0.233368 0.362622 0.223556 0.227473 0.229691 0.229115 0.228357 0.223146 0.00000 9.04693789e-02 5.95787207e-01 -7.59682714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2300 1.5143 -1.9309 2.4647 -85.4428 -84.6768 -88.2517 -9.2554 8.6841 -0.5016 0.6810 1.4470 -2.1280 -9.2554 8.6841 -0.5016 44.1503 1.4914 -9.1306 11.3779 44.2665 -38.6857 -28.6771 7.0524 -2.6697 6.9972 -4567.2708 -1039.1533 -403.3127 -175.5998 126.3617 -18.0790 -51.1959 24.5401 -94.6477 -924.5614 -778.2541 -247.9392 -21.0716 8.3945 -33.8867 0 -692.8440651 6.917E-9 4.1E-6 0.5062887,1.0757939,-1.5820826,-6.8811301,6.4563869,-0.3728953 C01 [X(C12H18O3)] 0.0904694 0.5957872 -0.7596827 @ 0.000000467 0.000006817 0.000000306 -0.000008597 -0.000007626 -0.000000529 -0.000002745 -0.000004390 -0.000002647 0.000015321 0.000012948 -0.000000945 -0.000010407 -0.000008145 0.000002405 -0.000001539 -0.000001317 0.000012433 0.000000465 -0.000002489 0.000000344 0.000008723 0.000001746 0.000002932 -0.000005394 -0.000001896 0.000000006 -0.000002572 0.000003105 0.000000753 0.000007183 -0.000004953 -0.000003561 -0.000002076 -0.000006727 -0.000005323 -0.000001623 0.000004134 -0.000000133 0.000006630 -0.000001326 -0.000008205 -0.000002353 0.000005923 -0.000003597 0.000000742 0.000000340 0.000000431 0.000002028 0.000000398 -0.000000310 -0.000001221 0.000000361 0.000001244 -0.000000323 -0.000001733 0.000002622 0.000000467 -0.000000578 0.000003846 0.000000114 -0.000001313 0.000002099 0.000000950 -0.000001358 0.000001578 0.000000891 -0.000001289 0.000004073 -0.000001151 0.000000810 -0.000002498 0.000002642 0.000000062 -0.000003155 -0.000000700 0.000002640 -0.000004922 -0.000000750 0.000001061 0.000003535 -0.000001043 0.000002768 0.000001438 -0.000003557 0.000002066 0.000000690 -0.000004345 0.000000433 0.000001247 0.000001819 -0.000002031 -0.000000545 0.000001269 0.000000996 -0.000001925 0.000000684 0.000000562 -0.000003687 192.12659999999994 AuxInfo=1/0/N:14,15,7,13,9,10,6,5,11,12,8,4,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;s8;s8;s9;s10;s11s12;s11;s12;s5;s5;s6;s6;s7;s7;s7;s2;s9;s10;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000115787 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,7,13,9,10,6,5,11,12,8,4,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;s8;s8;s9;s10;s11s12;s11;s12;s5;s5;s6;s6;s7;s7;s7;s2;s9;s10;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2160.inp" -scrdir="/scratch/" chk=000115787-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115787 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000135 0.000044 0.135178 0.030220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.264304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.9586204909 186 432 186 57 57 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 33 33 33 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,7,13,9,10,6,5,11,12,8,4,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;s8;s8;s9;s10;s11s12;s11;s12;s5;s5;s6;s6;s7;s7;s7;s2;s9;s10;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.713173 0.000000 3.648808 2.673637 0.000000 2.439825 1.476317 2.400245 0.000000 1.472823 2.425301 2.945237 1.546454 0.000000 2.958004 2.453201 1.480457 1.542815 2.539584 0.000000 2.938974 2.419794 3.773951 1.531335 2.551623 2.541730 0.000000 1.406224 4.883888 4.708894 3.761512 2.466440 4.261411 4.249951 0.000000 2.383696 6.086763 5.677799 4.812981 3.736223 5.087064 5.058282 1.417767 0.000000 2.490746 5.211010 5.214486 4.412985 2.891372 5.082427 5.090315 1.412365 2.459219 0.000000 3.691504 7.324697 6.883612 6.129813 4.915444 6.428361 6.405202 2.450915 1.409347 2.847337 0.000000 3.767140 6.619575 6.513008 5.827456 4.311892 6.432952 6.438304 2.449144 2.838056 1.421051 2.471594 0.000000 4.213563 7.536898 7.230385 6.540774 5.129238 6.992606 6.984035 2.810405 2.439290 2.445094 1.423239 1.412290 0.000000 4.928654 8.633585 8.054371 7.347027 6.268937 7.505694 7.474966 3.849324 2.547042 4.367081 1.519793 3.859525 2.553555 0.000000 5.034615 7.348363 7.379319 6.805186 5.258931 7.501121 7.517453 3.840086 4.358369 2.544181 3.867545 1.520323 2.552685 5.104586 0.000000 2.123392 2.690021 2.560174 2.186284 1.107942 2.744298 3.505679 2.766074 4.083302 2.855284 5.123312 4.211955 5.158160 6.525676 4.989925 0.000000 2.130167 2.634839 3.885254 2.175366 1.107470 3.492467 2.783082 2.774631 4.090604 2.863065 5.130954 4.218780 5.165309 6.535111 4.994322 1.812749 0.000000 2.551838 3.409180 2.143888 2.184889 2.721354 1.106295 2.903013 3.761674 4.337944 4.786404 5.680922 6.039526 6.399511 6.633660 7.247538 2.976027 3.762911 0.000000 3.906285 2.776145 2.136148 2.179118 3.496786 1.108337 2.696418 5.260681 5.995871 6.140617 7.370624 7.498160 8.016834 8.364715 8.582018 3.788486 4.329781 1.820676 0.000000 3.943660 2.681961 4.021563 2.176396 3.509002 2.770481 1.103622 5.296379 6.041997 6.163474 7.414721 7.522769 8.051244 8.417517 8.596728 4.341915 3.784315 3.278382 2.462550 0.000000 2.603622 3.393324 4.204880 2.181343 2.810482 2.835899 1.103198 3.842825 4.378182 4.908058 5.738671 6.161340 6.494406 6.665788 7.389339 3.820910 3.148021 2.763349 3.062951 1.804777 0.000000 3.322678 2.631183 4.547034 2.165758 2.788131 3.493035 1.103661 4.442725 5.330739 5.083031 6.578249 6.385247 7.018419 7.704633 7.344619 3.794683 2.562031 3.895678 3.709411 1.785245 1.791554 0.000000 4.041711 0.997189 2.076273 1.995998 2.741877 2.423525 3.242454 5.141129 6.366565 5.379918 7.566587 6.761700 7.720708 8.893325 7.419998 2.604656 3.142821 3.433686 2.805337 3.452227 4.116221 3.589903 0.000000 2.558868 6.191853 5.682663 4.794717 4.029093 4.888678 4.842595 2.167174 1.095172 3.438879 2.187187 3.932860 3.444204 2.778390 5.453093 4.508153 4.513240 4.009677 5.664300 5.717355 3.995991 5.255572 6.513648 0.000000 2.776260 4.620752 4.880150 4.110858 2.577481 4.926670 4.949160 2.188322 3.456338 1.094892 3.942205 2.177686 3.434242 5.461922 2.735586 2.355197 2.361296 4.868745 5.977744 5.989020 5.008271 4.849558 4.737314 4.345888 0.000000 5.310526 8.599811 8.266216 7.632048 6.204269 8.074089 8.065410 3.907679 3.431766 3.438153 2.181677 2.172191 1.097276 2.751501 2.754838 6.188563 6.194684 7.464162 9.102255 9.135719 7.560525 8.066071 8.766609 4.353095 4.337690 0.000000 4.350195 3.580643 0.987081 3.284309 3.847442 2.046795 4.538490 5.351323 6.176669 5.913708 7.352597 7.140145 7.764242 8.423680 8.027509 3.418163 4.834565 2.457580 2.415350 4.663140 4.870734 5.401236 2.932563 6.098242 5.659522 8.771635 0.000000 4.893314 8.584828 7.968257 7.211716 6.327270 7.268431 7.193230 4.069673 2.655472 4.887467 2.182017 4.651475 3.473440 1.103453 6.008582 6.695854 6.678242 6.326559 8.024865 8.053126 6.282535 7.507443 8.887026 2.426997 5.964460 3.820774 8.289732 0.000000 5.653053 9.312133 8.959114 8.064305 6.943994 8.368429 8.083444 4.522002 3.314419 4.877371 2.179787 4.187881 2.836935 1.106011 5.263777 7.261510 7.060574 7.542799 9.221340 9.049009 7.272603 8.189159 9.638851 3.601389 5.950914 2.737214 9.389400 1.786266 0.000000 5.569644 9.242134 8.387663 7.971897 6.873470 7.981662 8.246390 4.469102 3.246287 4.871933 2.179019 4.235594 2.910517 1.106808 5.345555 6.979359 7.228484 7.074481 8.864234 9.172855 7.466053 8.549810 9.399002 3.493274 5.945332 2.876496 8.661632 1.784960 1.779378 0.000000 5.256921 7.214926 7.635275 6.811078 5.294898 7.705360 7.428294 4.196315 4.868278 2.864036 4.515640 2.181232 3.286484 5.785969 1.106482 5.127656 4.805958 7.570210 8.749087 8.504419 7.390322 7.098278 7.371841 5.938896 2.790444 3.524861 8.375799 6.637217 5.836822 6.173364 0.000000 5.258361 7.233285 7.064657 6.814923 5.296369 7.403031 7.723802 4.197444 4.870865 2.863874 4.518031 2.181441 3.288403 5.786604 1.106511 4.803453 5.131355 7.220559 8.499474 8.762575 7.697954 7.621507 7.160825 5.942966 2.789202 3.527979 7.660150 6.664813 6.085303 5.896705 1.779995 0.000000 5.920212 8.428607 8.371096 7.827923 6.283305 8.474265 8.487052 4.628458 4.872793 3.466581 4.077422 2.180074 2.656049 5.062828 1.103424 6.034577 6.039392 8.141178 9.558060 9.575975 8.278952 8.317815 8.502624 5.953407 3.808388 2.393985 8.974355 6.072930 5.067173 5.183101 1.785247 1.785252 0.000000 C12H18O3 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,7,13,9,10,6,5,11,12,8,4,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;s8;s8;s9;s10;s11s12;s11;s12;s5;s5;s6;s6;s7;s7;s7;s2;s9;s10;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0405015 0.2669965 0.2404161 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= 8001 NPrTT= 40272 LenC2= 7214 LenP2D= 23540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.63D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -692.526203126760 -692.610245719168 -0.084042592408 -692.814940793318 -0.204695074150 -692.831908233608 -0.016967440289 -692.842393116874 -0.010484883266 -692.843969896332 -0.001576779458 -692.843999237006 -0.000029340674 -692.844004765231 -0.000005528225 -692.844033628473 -0.000028863241 -692.844033663288 -0.000000034816 -692.844033890325 -0.000000227036 -692.844034006593 -0.000000116268 -692.844034009998 -0.000000003405 -692.844034010086 -0.000000000088 -692.844034010123 -0.000000000037 -692.844034010123 0.000000000000 -692.844034010 16 6.894032247791e+02 -3.603212176814e+03 1.228006297534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511299. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 2.61D+02 1.01D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 7.67D+01 1.83D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 2.35D-01 6.09D-02. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 6.03D-05 8.86D-04. 56 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 5.96D-09 9.28D-06. 4 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 4.64D-13 7.13D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 4.32D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 458 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.747 -2.802 148.572 3.527 -0.884 98.503 290.610 -4.841 272.213 9.640 -3.350 151.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1608.900S 2017-08-29T02:34:42.000+02:00 -18.78380 -18.77786 -18.74893 -9.96193 -9.95513 -9.95023 -9.94270 -9.91013 -9.90916 -9.89219 -9.88984 -9.88746 -9.88699 -9.88664 -9.88048 -0.96048 -0.94631 -0.91383 -0.77167 -0.71992 -0.70236 -0.67587 -0.63044 -0.62263 -0.61545 -0.60676 -0.53026 -0.51542 -0.49637 -0.47324 -0.46405 -0.44324 -0.43247 -0.42301 -0.41248 -0.40732 -0.37269 -0.36757 -0.36433 -0.36149 -0.35496 -0.34470 -0.34201 -0.33357 -0.33297 -0.31806 -0.31132 -0.30712 -0.30297 -0.29660 -0.27255 -0.27197 -0.25760 -0.23714 -0.21538 -0.20596 -0.18367 -0.02622 -0.01701 0.01760 0.05208 0.08600 0.09118 0.09954 0.10014 0.10339 0.11237 0.11359 0.12186 0.13927 0.14334 0.14529 0.14805 0.15763 0.15959 0.16728 0.17050 0.17524 0.18327 0.18479 0.18708 0.19311 0.19881 0.20395 0.21596 0.22075 0.22461 0.24637 0.25306 0.25456 0.26386 0.27193 0.27385 0.29077 0.29278 0.29640 0.31115 0.32869 0.33068 0.33961 0.34940 0.35723 0.36588 0.38064 0.38245 0.39123 0.39462 0.40216 0.40677 0.41774 0.42358 0.42978 0.43987 0.45022 0.45903 0.47302 0.48004 0.48398 0.50923 0.52764 0.55703 0.56990 0.58490 0.60500 0.62590 0.64477 0.65666 0.66065 0.68035 0.71535 0.76002 0.76252 0.77954 0.80424 0.83702 0.84022 0.88008 0.89042 0.89699 0.90244 0.90519 0.93532 0.95053 0.97494 0.98339 1.00162 1.02534 1.04970 1.06257 1.06639 1.07899 1.08018 1.09249 1.10468 1.11461 1.13674 1.14332 1.15226 1.15742 1.19365 1.24209 1.26391 1.28107 1.30311 1.31156 1.33830 1.35357 1.46202 1.62749 1.75229 1.82805 22.30961 22.47046 22.55713 22.56312 22.57580 22.63657 22.63799 22.64569 22.65650 22.69868 22.71432 22.80681 41.45999 41.54895 41.57846 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 O 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 -0.302686 -0.471112 -0.493788 0.238691 -0.322889 -0.392230 -0.722320 0.413542 -0.609603 -0.503897 0.495125 0.482225 -0.591100 -0.812797 -0.817328 0.233818 0.229127 0.230139 0.212243 0.221504 0.229280 0.231541 0.359283 0.250712 0.255111 0.233342 0.362617 0.223561 0.227472 0.229696 0.229146 0.228395 0.223183 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 O O O C C C C C C C C C C C C -0.302686 -0.111829 -0.131170 0.238691 0.140055 0.050152 -0.039996 0.413542 -0.358891 -0.248787 0.495125 0.482225 -0.357758 -0.132068 -0.136604 0.00000 6.94385594e-02 -4.35185603e-01 8.63505220e-01 1.81746908e+02 -2.80167097e+00 1.48572096e+02 3.52741909e+00 -8.84289711e-01 9.85034515e+01 -12.8867 -7.0436 -0.7712 0.0007 0.0007 0.0009 28.6091 32.8699 46.1506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2181 32.8374 46.1105 50.3532 79.9535 94.2653 151.1670 166.9040 182.2393 187.9917 221.8257 225.8133 237.3033 242.2005 261.6018 284.2319 339.6717 353.9630 401.8789 455.5579 497.3008 516.3274 520.4670 523.4967 533.2375 553.9374 575.3223 626.3911 696.0319 772.5397 847.6673 861.3825 881.6425 885.5891 906.2837 919.9024 947.4386 951.2038 975.9182 983.0381 986.0869 1005.0201 1017.0534 1044.2231 1044.9271 1048.9322 1109.6240 1121.5962 1151.0511 1158.5830 1174.9421 1194.9141 1236.7076 1280.0450 1287.3710 1305.7949 1345.3200 1365.8448 1387.6999 1390.1625 1394.2227 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