Gaussian 09 GINC-KIMIK2156 CBGUSER 000162511 EM64L-G09RevD.01 5-Sep-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 148.1171 0 1 AuxInfo=1/0/N:12,9,10,8,7,6,11,5,3,4,2,1/E:(2,3)/CRV:4.3,5.3,7.3,12.1/rA:28O1CCCCCC3C3CCC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s5s7;s2;s2;s1s4;s11;s3;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6128.inp" -scrdir="/scratch/" chk=000162511.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000162511 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 12 11 3 4 9 10 6 7 13 5 11 14 6 8 15 16 17 8 18 19 20 21 22 23 24 25 12 26 27 28 1.23 1.5686 1.5795 1.5415 1.5395 1.5351 1.5144 1.0914 1.5533 1.4994 1.0983 1.5328 1.5106 1.0913 1.0986 1.0925 1.3413 1.0782 1.0781 1.0955 1.0961 1.0946 1.0949 1.0971 1.0933 1.5048 1.0927 1.0923 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 2 6 6 7 2 2 2 5 5 11 4 4 4 6 6 8 3 3 3 5 5 16 3 3 8 5 5 7 2 2 2 20 20 21 2 2 2 23 23 24 1 1 4 11 11 11 26 26 27 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 4 9 10 9 10 10 6 7 13 7 13 13 5 11 14 11 14 14 6 8 15 8 15 15 5 16 17 16 17 17 8 18 18 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 12 12 26 27 28 27 28 28 101.2073 110.3634 112.7552 114.4664 111.0758 107.0655 101.64 109.9772 116.1409 97.6651 114.4804 114.7233 103.0988 114.8752 111.1518 110.7749 109.2938 107.5501 102.4263 107.6293 117.1173 98.1442 114.6028 114.6497 93.6881 113.1793 114.2456 113.1962 114.459 107.7789 107.3221 126.1161 126.4592 107.164 126.2671 126.5055 111.0954 110.5531 112.4051 107.9547 108.0228 106.5977 112.0031 109.832 113.5446 106.7208 108.3175 106.035 121.6453 121.6268 116.7278 109.357 110.2963 109.6019 109.8958 109.1229 108.546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 7 7 7 13 13 13 2 2 6 6 13 13 2 2 2 11 11 11 14 14 14 2 2 5 5 14 14 4 4 4 8 8 8 15 15 15 4 4 6 6 15 15 3 3 18 18 1 1 1 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 6 7 13 6 7 13 6 7 13 5 11 14 5 11 14 5 11 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 5 16 17 5 16 17 5 16 17 8 18 8 18 8 18 6 8 15 6 8 15 6 8 15 1 12 1 12 1 12 3 16 17 3 16 17 3 16 17 7 19 7 19 7 19 5 19 5 19 26 27 28 26 27 28 38.4279 -64.2687 163.3449 160.0221 57.3255 -75.0609 -80.2995 177.004 44.6176 -2.9723 -123.5896 114.0137 -121.6507 117.7321 -4.6646 116.9576 -3.6596 -126.0563 58.1563 177.9918 -63.0247 171.5257 -68.6388 50.3447 -64.9041 54.9314 173.9149 179.1904 -62.4105 56.1089 66.3902 -175.2107 -56.6912 -59.2433 59.1558 177.6752 -58.1044 -175.2953 60.8472 54.21 -62.9809 173.1616 175.8763 58.6854 -65.1721 69.4616 -107.0374 -35.9374 147.5636 -157.4228 26.0782 -33.481 69.3593 -159.7661 89.8988 -167.261 -36.3863 -151.7741 -48.9339 81.9408 86.6165 -93.5009 -29.6837 150.1989 -149.065 30.8177 56.0802 173.257 -62.6961 -54.0904 63.0865 -172.8667 -176.0226 -58.8457 65.2011 -70.8418 106.405 35.0347 -147.7185 156.9324 -25.8208 0.6205 -176.6179 177.1041 -0.1343 108.7722 -130.2633 -10.8114 -71.1104 49.854 169.3059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5330 LenP2D= 18968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.44D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00264 0.00599 0.00637 0.00771 0.01196 0.01647 0.01801 0.01965 0.02757 0.02947 0.03167 0.03905 0.04134 0.04293 0.04679 0.04802 0.05215 0.05270 0.05335 0.05414 0.05481 0.05571 0.05640 0.05967 0.06222 0.06703 0.07134 0.07372 0.08067 0.08476 0.09811 0.11627 0.11718 0.13918 0.15430 0.15718 0.15867 0.15964 0.16000 0.16000 0.16019 0.16044 0.16132 0.16201 0.16384 0.16549 0.20110 0.23012 0.24296 0.24927 0.25128 0.26264 0.26965 0.27850 0.28336 0.29476 0.30505 0.31339 0.31971 0.33847 0.33926 0.33994 0.34136 0.34184 0.34257 0.34331 0.34420 0.34476 0.34509 0.34577 0.34646 0.34682 0.34769 0.36190 0.36227 0.50740 0.87819 RFO step: Lambda=-1.84341987D-07. 1 2 3 0.00165274 0.00000110 0.00000000 0.00000133 0.00000108 0.00000108 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 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.38561 3.02239 3.04799 2.92268 2.93384 2.94910 2.89778 2.08241 2.99732 2.88793 2.09087 2.94571 2.89662 2.07828 2.08426 2.08060 2.58148 2.06622 2.06665 2.09194 2.09249 2.08568 2.09129 2.09045 2.08225 2.88350 2.09340 2.09017 2.08098 1.75435 1.96986 1.91429 1.93607 1.99239 1.89556 1.76424 1.88779 1.95936 1.74843 2.04880 2.02613 1.80290 1.98755 1.88715 1.97774 1.92626 1.88028 1.76924 1.84202 1.98303 1.75144 2.04014 2.04207 1.63135 1.96079 2.00887 1.95812 1.97099 1.91976 1.87125 2.18419 2.22413 1.86987 2.18175 2.22769 1.93311 1.93536 1.94423 1.87505 1.88794 1.88576 1.94349 1.91197 1.96728 1.87150 1.87859 1.88766 2.13713 2.11369 2.03230 1.91191 1.93681 1.92838 1.86243 1.90149 1.92138 0.68795 -1.13942 2.88573 2.75095 0.92359 -1.33445 -1.41621 3.03961 0.78157 -0.05509 -2.20755 1.98657 -2.14270 1.98803 -0.10103 1.99219 -0.16027 -2.24933 1.08903 -3.11405 -1.01312 3.04245 -1.16063 0.94029 -1.03758 1.04252 -3.13974 3.13335 -1.08260 1.02001 1.18047 -3.03549 -0.93288 -0.98965 1.07758 -3.10299 -1.04742 -3.06720 1.00071 0.88938 -1.13040 2.93751 3.09894 1.07917 -1.13611 1.24516 -1.81067 -0.59327 2.63409 -2.81797 0.40938 -0.59472 1.22476 -2.79841 1.56421 -2.89950 -0.63948 -2.60862 -0.78914 1.47088 1.53868 -1.61534 -0.51544 2.61372 -2.65156 0.47760 1.00229 3.02432 -1.07726 -0.88846 1.13358 -2.96800 -3.11546 -1.09342 1.08818 -1.24440 1.80864 0.58817 -2.64198 2.81389 -0.41625 0.00378 -3.04622 3.05705 0.00705 1.90369 -2.32754 -0.19123 -1.22565 0.82630 2.96262 0.00011 -0.00005 0.00007 -0.00004 -0.00002 -0.00003 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00003 0.00003 0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00003 -0.00003 0.00004 -0.00014 0.00002 -0.00003 -0.00004 0.00006 -0.00002 -0.00001 -0.00009 -0.00005 -0.00007 -0.00003 -0.00012 -0.00003 -0.00003 0.00002 -0.00006 -0.00006 -0.00001 -0.00007 -0.00003 -0.00007 0.00001 -0.00002 -0.00005 -0.00009 0.00022 -0.00019 -0.00008 0.00020 -0.00004 -0.00025 0.00022 -0.00015 0.00012 0.00002 0.00004 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-0.00006 0.00001 -0.00007 0.00068 -0.00026 0.00081 -0.00012 0.00078 -0.00015 -0.00117 -0.00021 -0.00054 0.00043 -0.00186 -0.00173 -0.00160 -0.00191 -0.00178 -0.00164 2.38573 3.02240 3.04835 2.92252 2.93372 2.94895 2.89777 2.08243 2.99731 2.88754 2.09085 2.94571 2.89646 2.07833 2.08435 2.08064 2.58150 2.06623 2.06667 2.09197 2.09253 2.08569 2.09131 2.09052 2.08226 2.88349 2.09341 2.09018 2.08105 1.75424 1.96976 1.91417 1.93611 1.99248 1.89574 1.76376 1.88803 1.95916 1.74854 2.04889 2.02634 1.80288 1.98751 1.88700 1.97790 1.92628 1.88030 1.76944 1.84180 1.98315 1.75136 2.04021 2.04197 1.63149 1.96080 2.00881 1.95808 1.97105 1.91969 1.87145 2.18422 2.22395 1.86974 2.18181 2.22767 1.93305 1.93537 1.94427 1.87508 1.88793 1.88574 1.94349 1.91211 1.96718 1.87148 1.87864 1.88759 2.13720 2.11355 2.03237 1.91184 1.93706 1.92833 1.86245 1.90134 1.92137 0.68945 -1.13792 2.88691 2.75239 0.92502 -1.33333 -1.41470 3.04112 0.78277 -0.05690 -2.20952 1.98471 -2.14434 1.98622 -0.10274 1.99022 -0.16240 -2.25136 1.08965 -3.11343 -1.01248 3.04290 -1.16018 0.94076 -1.03687 1.04324 -3.13900 3.13248 -1.08341 1.01914 1.17975 -3.03614 -0.93359 -0.99061 1.07668 -3.10395 -1.04808 -3.06788 1.00017 0.88887 -1.13093 2.93712 3.09884 1.07904 -1.13610 1.24581 -1.81062 -0.59221 2.63455 -2.81722 0.40953 -0.59318 1.22622 -2.79716 1.56578 -2.89800 -0.63820 -2.60689 -0.78749 1.47231 1.53870 -1.61528 -0.51548 2.61372 -2.65175 0.47746 1.00189 3.02400 -1.07767 -0.88866 1.13345 -2.96821 -3.11552 -1.09341 1.08811 -1.24373 1.80838 0.58898 -2.64210 2.81467 -0.41641 0.00261 -3.04642 3.05651 0.00748 1.90183 -2.32927 -0.19282 -1.22755 0.82453 2.96097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000020 0.007215 0.001653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.874066e-07 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 12 11 3 4 9 10 6 7 13 5 11 14 6 8 15 16 17 8 18 19 20 21 22 23 24 25 12 26 27 28 1.2624 1.5994 1.6129 1.5466 1.5525 1.5606 1.5334 1.102 1.5861 1.5282 1.1064 1.5588 1.5328 1.0998 1.1029 1.101 1.3661 1.0934 1.0936 1.107 1.1073 1.1037 1.1067 1.1062 1.1019 1.5259 1.1078 1.1061 1.1012 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 9 2 2 2 6 6 7 2 2 2 5 5 11 4 4 4 6 6 8 3 3 3 5 5 16 3 3 8 5 5 7 2 2 2 20 20 21 2 2 2 23 23 24 1 1 4 11 11 11 26 26 27 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 4 9 10 9 10 10 6 7 13 7 13 13 5 11 14 11 14 14 6 8 15 8 15 15 5 16 17 16 17 17 8 18 18 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 12 12 26 27 28 27 28 28 100.5168 112.8648 109.6808 110.9288 114.1555 108.6078 101.0835 108.1625 112.263 100.1777 117.3878 116.0889 103.2988 113.8779 108.1258 113.3161 110.3665 107.7319 101.3699 105.54 113.6195 100.3499 116.8915 117.0021 93.4697 112.3447 115.0999 112.1921 112.9294 109.9943 107.2146 125.1447 127.4333 107.1358 125.0049 127.6371 110.7593 110.8879 111.3961 107.4325 108.1709 108.0462 111.3538 109.5477 112.7167 107.2292 107.6351 108.1552 122.4485 121.1054 116.4421 109.5441 110.9712 110.4878 106.7096 108.9473 110.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 7 7 7 13 13 13 2 2 6 6 13 13 2 2 2 11 11 11 14 14 14 2 2 5 5 14 14 4 4 4 8 8 8 15 15 15 4 4 6 6 15 15 3 3 18 18 1 1 1 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 6 7 13 6 7 13 6 7 13 5 11 14 5 11 14 5 11 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 5 16 17 5 16 17 5 16 17 8 18 8 18 8 18 6 8 15 6 8 15 6 8 15 1 12 1 12 1 12 3 16 17 3 16 17 3 16 17 7 19 7 19 7 19 5 19 5 19 26 27 28 26 27 39.4165 -65.2841 165.34 157.6181 52.9176 -76.4583 -81.1427 174.1568 44.7809 -3.1566 -126.4834 113.8223 -122.7675 113.9056 -5.7887 114.1443 -9.1826 -128.8769 62.3971 -178.4218 -58.0478 174.3196 -66.4993 53.8747 -59.449 59.7321 -179.8938 179.5279 -62.0285 58.4423 67.6357 -173.9207 -53.4499 -56.7027 61.7408 -177.7883 -60.0126 -175.7374 57.3367 50.9577 -64.7671 168.307 177.5564 61.8316 -65.0942 71.3424 -103.7438 -33.9919 150.922 -161.458 23.4559 -34.0751 70.1734 -160.3369 89.6224 -166.1292 -36.6394 -149.4629 -45.2144 84.2753 88.16 -92.5523 -29.5325 149.7551 -151.9231 27.3645 57.4269 173.281 -61.7223 -50.905 64.9492 -170.0541 -178.5026 -62.6484 62.3483 -71.299 103.6275 33.6994 -151.374 161.2239 -23.8495 0.2164 -174.5354 175.1559 0.4041 109.0735 -133.3583 -10.9565 -70.2244 47.3438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,9,10,8,7,6,11,5,3,4,2,1/E:(2,3)/CRV:4.3,5.3,7.3,12.1/rA:28O1CCCCCC3C3CCC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s5s7;s2;s2;s1s4;s11;s3;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.296150 0.000000 3.934670 1.568632 0.000000 2.386771 1.579542 2.432837 0.000000 2.798283 2.453537 2.237999 1.553318 0.000000 3.095249 2.405961 1.535051 2.405626 1.532823 0.000000 4.787122 2.525283 1.514365 2.870196 2.297113 2.295609 0.000000 4.280036 2.913603 2.302567 2.473050 1.510597 2.299455 1.341262 0.000000 4.637806 1.541496 2.553360 2.624501 3.618029 3.776771 2.961475 3.559195 0.000000 3.174146 1.539519 2.588222 2.571767 3.535412 3.110704 3.907317 4.326221 2.477742 0.000000 1.230046 2.595342 3.586109 1.499440 2.512643 3.167183 4.288609 3.800061 3.702774 2.766378 0.000000 2.391407 3.487774 4.788914 2.557831 3.839406 4.618992 5.407621 4.927150 4.125827 3.473295 1.504835 0.000000 4.688482 2.271653 1.091426 3.438397 3.272386 2.221734 2.206140 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6.154263 5.102815 6.511914 5.303400 5.527024 3.989681 4.677566 4.084435 5.576482 4.729861 0.000000 3.223822 3.274223 4.796795 2.792058 4.329782 4.989376 5.395355 5.150137 3.428055 3.315107 2.181696 1.106071 5.502481 2.671284 4.691985 6.073225 4.812596 6.143499 5.707460 4.300450 2.712088 3.958848 2.596016 4.231111 3.756068 1.776278 0.000000 2.571887 4.353337 5.664055 3.525904 4.745014 5.365490 6.393844 5.925279 4.970281 4.119876 2.171919 1.101208 6.401110 3.700387 4.746065 6.376231 4.917055 7.304930 6.472966 5.835576 4.424369 5.510975 3.474066 5.140282 4.077448 1.797786 1.809057 0.000000 1.4043195 0.8638223 0.7415061 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5324 LenP2D= 18902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.66D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -502.950254409648 -503.060705897100 -0.110451487453 -503.185750977207 -0.125045080106 -502.539007924471 0.646743052736 -503.183171245854 -0.644163321383 -503.257595370484 -0.074424124631 -503.257798132278 -0.000202761794 -503.257898375954 -0.000100243676 -503.257900123314 -0.000001747360 -503.258241804742 -0.000341681428 -503.258242009227 -0.000000204485 -503.258242012455 -0.000000003227 -503.258242174795 -0.000000162341 -503.258242188642 -0.000000013846 -503.258242189197 -0.000000000556 -503.258242189311 -0.000000000114 -503.258242189320 -0.000000000009 -503.258242189 17 5.014272759761e+02 -2.688353092150e+03 9.248781223557e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69492372. IVT= 90654 IEndB= 90654 NGot= 2818572288 MDV= 2750870629 LenX= 2750870629 LenY= 2750847084 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57237251e-01 7.44306167e-01 7.53571920e-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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013311803 -0.028110910 -0.035936740 0.000045919 0.013766522 0.001339892 0.009355366 -0.003777162 -0.013327352 0.006804398 -0.005574913 0.013871522 0.006570282 -0.019717570 -0.001294218 -0.007262102 -0.003964971 -0.021474839 0.011706546 0.017777849 0.001139048 -0.002787626 -0.010696802 0.014196860 -0.005144232 -0.004667539 0.006526270 0.007292181 0.002295466 -0.010631957 0.001576867 0.019721525 0.021719285 -0.006795247 0.000340993 -0.005098552 -0.000073756 0.009310358 -0.003185896 0.001013676 0.004882940 0.005001394 -0.007887926 -0.002701436 0.003027880 0.002844971 -0.001477669 0.001274152 -0.006897377 -0.000037315 -0.002597657 0.008785681 0.005945570 0.002156219 0.001479777 -0.006082599 0.008984619 0.002926878 0.004052557 -0.004274196 -0.005881055 0.004773423 0.002021832 0.004612221 -0.003682088 0.003663108 -0.005412354 0.001911474 0.003509736 0.003541545 0.005750447 -0.002064825 -0.002684618 -0.005370929 -0.002299447 -0.000634247 -0.000487920 0.009343980 0.001968597 0.007489581 0.005837998 -0.005752561 -0.001668882 -0.001428118 0.035936740 0.009113470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.269930868706 -503.269941218012 -0.000010349307 -503.269940588522 0.000000629491 -503.269941314492 -0.000000725970 -503.269941329723 -0.000000015231 -503.269941330968 -0.000000001244 -503.269941331026 -0.000000000058 -503.269941331062 -0.000000000036 -503.269941331060 0.000000000002 -503.269941331 9 5.006126485341e+02 -2.665112504192e+03 9.137642993811e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69492372. IVT= 90654 IEndB= 90654 NGot= 2818572288 MDV= 2750870629 LenX= 2750870629 LenY= 2750847084 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= 11628 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 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 -18.750762 -9.986082 -9.925661 -9.908767 -9.905780 -9.904174 -9.899299 -9.896691 -9.896123 -9.885246 -9.884726 -9.883346 -0.945905 -0.804569 -0.715499 -0.687543 -0.653597 -0.635796 -0.613074 -0.593336 -0.525709 -0.492214 -0.472630 -0.453758 -0.445582 -0.423996 -0.409462 -0.401801 -0.377873 -0.371820 -0.366644 -0.352773 -0.344085 -0.338927 -0.333770 -0.315219 -0.314629 -0.300759 -0.293613 -0.292392 -0.278849 -0.271049 -0.269432 -0.207886 -0.194602 -0.063006 -0.024415 0.067177 0.091641 0.095652 0.101330 0.109522 0.112971 0.119437 0.127252 0.129853 0.134254 0.138773 0.144609 0.152321 0.163391 0.167854 0.174048 0.184229 0.192373 0.195467 0.202136 0.207572 0.213489 0.220403 0.228114 0.229887 0.253236 0.256354 0.265834 0.283022 0.288998 0.306135 0.306897 0.312859 0.328845 0.335292 0.350382 0.360445 0.362644 0.369679 0.382005 0.385703 0.405294 0.405522 0.420273 0.433285 0.445511 0.459942 0.466108 0.488686 0.496104 0.507454 0.521775 0.532158 0.546661 0.559451 0.580986 0.609774 0.636359 0.650954 0.666038 0.673577 0.727758 0.764687 0.794744 0.839078 0.861417 0.888895 0.898149 0.920581 0.942928 0.982494 1.000812 1.037807 1.052941 1.079346 1.087290 1.096247 1.117807 1.121939 1.151200 1.161563 1.177898 1.189978 1.208949 1.230321 1.259333 1.294534 1.303588 1.338704 1.391137 1.402719 1.521914 1.730169 22.398496 22.496334 22.545061 22.590820 22.621100 22.644269 22.667713 22.672638 22.687698 22.694782 22.719642 41.563694 29.116759 15.956530 15.961241 15.956471 15.958170 15.958127 15.954562 15.954646 15.956918 15.956374 15.956022 15.955880 2.630363 1.306015 1.420810 1.498022 1.449147 1.415462 1.410286 1.468923 1.424473 1.312594 1.360339 1.074337 1.445759 1.073931 1.138582 1.089809 1.175834 1.031864 1.458268 1.134060 1.278825 1.264217 1.241603 1.193856 1.438452 1.453138 1.340566 1.336660 1.414985 1.398892 1.423122 1.329397 2.232033 2.024880 1.404827 1.035075 1.144029 1.184058 1.167375 1.147525 1.153146 1.147115 1.159110 1.129851 1.119490 1.217320 1.043918 1.178396 1.261744 1.214046 1.294046 1.219698 1.165828 1.158305 1.298658 1.238494 1.275343 1.375309 1.542799 1.376206 1.394161 1.488150 1.539486 1.353498 1.415884 1.471224 1.384391 1.594352 1.607328 1.527189 1.696827 1.831600 1.266955 1.555971 1.755453 2.035255 2.328585 2.140706 2.642788 2.356100 2.131735 2.146650 2.099952 2.278216 2.270865 2.528143 1.812128 1.874723 2.102237 1.946993 1.953221 1.719157 2.227944 2.067604 2.995181 1.955461 2.203069 2.439175 2.501713 2.463723 2.927811 2.864325 2.850290 2.897764 3.005523 2.927301 3.085283 2.912282 2.968737 2.884780 2.938619 2.759315 2.857578 2.839201 2.661951 2.688291 2.763530 2.729955 2.723385 2.728022 2.636903 2.765971 2.810488 2.898481 2.985670 2.964669 3.058693 5.173701 57.412866 57.405633 57.409036 57.409898 57.388948 57.416478 57.404349 57.386550 57.377329 57.378899 57.391237 105.842854 5.006126485341D+02 PT1091.900S Tue Sep 5 06:29:58 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.189590 0.329951 -0.280261 -0.262199 -0.253303 -0.585850 -0.238872 -0.246366 -0.771689 -0.785093 0.184885 -0.795487 0.264461 0.243704 0.275448 0.254609 0.266343 0.249436 0.249586 0.217940 0.207713 0.242890 0.210031 0.222396 0.257930 0.241872 0.235209 0.254306 0.00000 -9.90417 -9.89930 -9.89669 -9.89612 -9.88525 -9.88473 -9.88335 -0.94590 -0.80457 -0.71550 -0.68754 -0.65360 -0.63580 -0.61307 -0.59334 -0.52571 -0.49221 -0.47263 -0.45376 -0.44558 -0.42400 -0.40946 -0.40180 -0.37787 -0.37182 -0.36664 -0.35277 -0.34408 -0.33893 -0.33377 -0.31522 -0.31463 -0.30076 -0.29361 -0.29239 -0.27885 -0.27105 -0.26943 -0.20789 -0.19460 -0.06301 -0.02441 0.06718 0.09164 0.09565 0.10133 0.10952 0.11297 0.11944 0.12725 0.12985 0.13425 0.13877 0.14461 0.15232 0.16339 0.16785 0.17405 0.18423 0.19237 0.19547 0.20214 0.20757 0.21349 0.22040 0.22811 0.22989 0.25324 0.25635 0.26583 0.28302 0.28900 0.30613 0.30690 0.31286 0.32884 0.33529 0.35038 0.36045 0.36264 0.36968 0.38200 0.38570 0.40529 0.40552 0.42027 0.43328 0.44551 0.45994 0.46611 0.48869 0.49610 0.50745 0.52177 0.53216 0.54666 0.55945 0.58099 0.60977 0.63636 0.65095 0.66604 0.67358 0.72776 0.76469 0.79474 0.83908 0.86142 0.88890 0.89815 0.92058 0.94293 0.98249 1.00081 1.03781 1.05294 1.07935 1.08729 1.09625 1.11781 1.12194 1.15120 1.16156 1.17790 1.18998 1.20895 1.23032 1.25933 1.29453 1.30359 1.33870 1.39114 1.40272 1.52191 1.73017 22.39850 22.49633 22.54506 22.59082 22.62110 22.64427 22.66771 22.67264 22.68770 22.69478 22.71964 41.56369 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 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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 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|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 1.13254 0.85914 0.97614 0.86574 1.33268 1.00003 1.03436 0.42823 0.31553 0.26947 1.17450 0.81395 0.72973 0.50093 0.82851 0.84146 0.84904 0.04281 -0.03982 -0.04749 1.17439 0.81405 0.72588 0.61947 0.85338 0.87329 0.87287 0.05297 0.12125 0.14321 1.17437 0.81394 0.72258 0.64525 0.85184 0.85183 0.90605 0.04767 0.04449 0.16972 1.17438 0.81406 0.72779 0.62099 0.85819 0.89561 0.84843 0.06499 0.21594 0.02630 1.17436 0.81408 0.72863 0.65113 0.91797 0.84754 0.87551 0.29804 0.13332 0.11943 1.17448 0.81406 0.75401 0.52719 0.87309 0.85363 0.84607 0.17124 0.11006 0.11125 1.17448 0.81405 0.75388 0.52420 0.83537 0.86005 0.87706 0.08047 0.12268 0.19230 1.17426 0.81423 0.72435 0.71904 0.91476 0.89167 0.89899 0.22755 0.18798 0.21221 1.17425 0.81422 0.72335 0.71668 0.90155 0.91598 0.89119 0.19777 0.23136 0.19113 1.17471 0.81377 0.79654 0.36598 0.92935 0.71638 0.78052 0.06143 0.10999 0.06686 1.17422 0.81424 0.72755 0.71402 0.90870 0.90973 0.91365 0.20148 0.20413 0.22369 0.51821 0.23600 0.51633 0.25265 0.51721 0.22108 0.51435 0.23737 0.51498 0.22667 0.51457 0.24390 0.51399 0.24532 0.51047 0.27615 0.51107 0.28269 0.51170 0.24737 0.51159 0.27968 0.51089 0.27349 0.51211 0.23791 0.50291 0.25554 0.50598 0.26020 0.50598 0.23996 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.213847 0.306381 -0.250762 -0.227743 -0.246684 -0.560010 -0.235080 -0.234536 -0.765038 -0.757476 0.184479 -0.791395 0.245788 0.231023 0.261708 0.248282 0.258353 0.241528 0.240692 0.213389 0.206243 0.240928 0.208722 0.215627 0.249985 0.241556 0.233822 0.254064 0.00000 3.25284575e-01 7.92664102e-01 8.14155570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8268 2.0148 2.0694 3.0042 -75.2278 -74.2653 -72.3977 -2.8584 -4.9930 -3.7014 -1.2642 -0.3017 1.5659 -2.8584 -4.9930 -3.7014 6.8658 -14.8442 1.8134 7.6319 11.2939 15.5314 5.3934 -7.0198 2.8308 2.9984 -1292.6703 -730.0932 -463.1799 8.9121 -2.6015 8.0785 -13.3842 12.0707 -10.1231 -355.0497 -293.2547 -198.5827 -16.9383 -5.6663 -1.4911 0 -503.2699413 2.926E-9 3.283E-5 -0.9399199,-0.2243008,1.1642207,-2.1251395,-3.7122084,-2.7518972 C01 [X(C11H16O1)] 0.3252846 0.7926641 0.8141556 @ -0.000053363 -0.000070640 -0.000072684 -0.000004389 0.000061315 -0.000083794 0.000046990 -0.000013492 -0.000000457 0.000006443 -0.000088507 0.000029904 -0.000008297 0.000035431 -0.000021320 -0.000018883 0.000074725 0.000020188 -0.000040581 -0.000016466 0.000010659 0.000010558 -0.000039723 -0.000009145 -0.000022706 -0.000037191 0.000010286 0.000040021 -0.000010209 0.000005522 0.000103346 0.000018956 0.000116436 0.000016053 0.000040176 -0.000018431 -0.000021433 0.000030930 -0.000005184 -0.000012569 0.000020106 -0.000000237 -0.000009297 -0.000010911 0.000025767 0.000027543 -0.000010431 -0.000003368 -0.000035249 0.000018352 -0.000003919 0.000009531 0.000003035 0.000022793 0.000002936 0.000000215 0.000024665 0.000014306 0.000018198 -0.000024863 -0.000012128 -0.000000592 -0.000005363 -0.000004154 -0.000001525 -0.000005619 -0.000010208 0.000004914 -0.000001684 -0.000001304 0.000022217 -0.000021097 0.000018481 -0.000032051 -0.000002570 -0.000009863 -0.000019494 0.000002523 0.000000199 0.000009580 0.000025928 -0.000031983 -0.000006917 -0.000014935 148.1171 AuxInfo=1/0/N:12,9,10,8,7,6,11,5,3,4,2,1/E:(2,3)/CRV:4.3,5.3,7.3,12.1/rA:28O1CCCCCC3C3CCC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s5s7;s2;s2;s1s4;s11;s3;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000162511 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,9,10,8,7,6,11,5,3,4,2,1/E:(2,3)/CRV:4.3,5.3,7.3,12.1/rA:28O1CCCCCC3C3CCC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s5s7;s2;s2;s1s4;s11;s3;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5378.inp" -scrdir="/scratch/" chk=000162511-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000162511 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000161 0.000056 0.026235 0.006623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.311368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.4656496488 152 352 152 45 45 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 28 28 28 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 0 148.1171 AuxInfo=1/0/N:12,9,10,8,7,6,11,5,3,4,2,1/E:(2,3)/CRV:4.3,5.3,7.3,12.1/rA:28O1CCCCCC3C3CCC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s5s7;s2;s2;s1s4;s11;s3;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.373435 0.000000 4.060492 1.599382 0.000000 2.449368 1.612929 2.470075 0.000000 2.929878 2.508838 2.271514 1.586114 0.000000 3.217008 2.439907 1.560598 2.433200 1.558801 0.000000 4.923577 2.537408 1.533437 2.886330 2.334431 2.373313 0.000000 4.414295 2.945978 2.336115 2.483551 1.532826 2.374438 1.366058 0.000000 4.657890 1.546615 2.621514 2.603022 3.644898 3.829389 2.970398 3.558878 0.000000 3.282331 1.552522 2.576984 2.657310 3.606441 3.108096 3.906257 4.368054 2.516884 0.000000 1.262413 2.632976 3.661510 1.528225 2.601930 3.243183 4.352372 3.865664 3.664196 2.875753 0.000000 2.431525 3.521981 4.861966 2.596257 3.932760 4.705997 5.444847 4.971259 4.044374 3.620797 1.525884 0.000000 4.817406 2.260044 1.101965 3.467865 3.330763 2.287351 2.247662 3.316409 3.040279 2.740592 4.519823 5.673908 0.000000 3.269748 2.221745 3.157941 1.106440 2.227439 3.366521 3.130047 2.602269 2.543249 3.420987 2.142346 2.625867 4.160522 0.000000 2.823764 3.493916 3.326985 2.263421 1.099778 2.278195 3.318731 2.256064 4.635056 4.425965 2.764230 4.055675 4.344930 2.774823 0.000000 4.083055 3.453937 2.227268 3.442453 2.223765 1.102945 2.659394 2.660567 4.735432 4.109367 4.252295 5.740013 2.690719 4.282413 2.683179 0.000000 2.613875 2.687218 2.259519 2.691514 2.231450 1.101008 3.391592 3.381685 4.218643 2.791469 2.976338 4.456591 2.748413 3.771152 2.691328 1.805310 0.000000 5.982800 3.292028 2.340353 3.842024 3.405233 3.392055 1.093396 2.208487 3.288154 4.621948 5.341586 6.318773 2.676633 3.908637 4.351194 3.530351 4.394802 0.000000 5.135330 3.903786 3.407303 3.235046 2.338553 3.394126 2.210594 1.093627 4.285975 5.373834 4.538429 5.489047 4.348652 3.045131 2.688858 3.534611 4.379398 2.698504 0.000000 5.465968 2.197995 2.895778 3.573599 4.451527 4.315715 3.351054 4.253217 1.107010 2.759395 4.587494 4.993271 2.904157 3.633616 5.502173 5.121276 4.679728 3.419778 5.021461 0.000000 4.699438 2.199848 3.585857 2.904307 4.253403 4.601419 3.983403 4.358184 1.107300 2.763820 3.597754 3.548233 4.028365 2.660935 5.117506 5.594524 4.827448 4.338160 4.994873 1.784946 0.000000 5.154129 2.203548 2.869405 2.806756 3.593705 4.055968 2.608588 3.099315 1.103693 3.495892 4.098561 4.481225 3.430385 2.421563 4.553216 4.837409 4.673687 2.740802 3.608116 1.790432 1.789255 0.000000 3.373998 2.210486 3.557402 2.985775 4.251033 4.036991 4.735694 5.066592 2.747655 1.106663 2.828865 3.094001 3.796595 3.544080 4.965218 5.090163 3.659683 5.427245 5.984630 3.074619 2.530941 3.777186 0.000000 4.335042 2.187080 2.817785 3.601945 4.393135 3.647227 4.177498 4.927142 2.761545 1.106219 3.978451 4.666553 2.542416 4.293937 5.300657 4.501284 3.401870 4.695688 5.958287 2.541526 3.124869 3.777862 1.781468 0.000000 2.735777 2.223896 2.834164 2.894267 3.542432 2.818286 4.271584 4.578270 3.502496 1.101878 2.779770 3.768409 3.001472 3.864526 4.187155 3.749177 2.142085 5.115335 5.612593 3.794144 3.779685 4.381942 1.782606 1.788145 0.000000 3.080799 4.130609 5.376160 2.938782 4.118492 5.187793 5.675846 5.001355 4.488663 4.536433 2.164822 1.107782 6.295011 2.611862 4.085824 6.154263 5.102814 6.511913 5.303400 5.527024 3.989681 4.677566 4.084436 5.576482 4.729861 0.000000 3.223822 3.274223 4.796794 2.792058 4.329781 4.989376 5.395356 5.150137 3.428055 3.315106 2.181696 1.106072 5.502481 2.671284 4.691986 6.073224 4.812597 6.143500 5.707460 4.300450 2.712088 3.958848 2.596016 4.231111 3.756068 1.776278 0.000000 2.571887 4.353336 5.664054 3.525903 4.745013 5.365490 6.393843 5.925278 4.970281 4.119875 2.171918 1.101208 6.401109 3.700386 4.746064 6.376230 4.917054 7.304930 6.472966 5.835576 4.424370 5.510975 3.474066 5.140282 4.077447 1.797787 1.809057 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:12,9,10,8,7,6,11,5,3,4,2,1/E:(2,3)/CRV:4.3,5.3,7.3,12.1/rA:28O1CCCCCC3C3CCC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s5s7;s2;s2;s1s4;s11;s3;s4;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4043196 0.8638225 0.7415062 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= 5460 NPrTT= 27328 LenC2= 5324 LenP2D= 18902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.66D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -502.977175972991 -503.079536755884 -0.102360782892 -503.173950287997 -0.094413532114 -502.502556573719 0.671393714279 -503.199442053433 -0.696885479714 -503.268931907517 -0.069489854084 -503.269457911186 -0.000526003669 -503.269623742540 -0.000165831354 -503.269632769527 -0.000009026987 -503.269634315063 -0.000001545535 -503.269962149271 -0.000327834209 -503.269962604465 -0.000000455194 -503.269962391735 0.000000212730 -503.269962662558 -0.000000270823 -503.269962665638 -0.000000003079 -503.269962666047 -0.000000000409 -503.269962666152 -0.000000000106 -503.269962666161 -0.000000000009 -503.269962666 18 5.006125026969e+02 -2.665112442541e+03 9.137643275290e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492628. IVT= 90910 IEndB= 90910 NGot= 2818572288 MDV= 2750870373 LenX= 2750870373 LenY= 2750846828 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409906. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 1.40D+02 4.93D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 3.79D+01 1.65D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 4.45D-02 2.16D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 1.44D-05 3.42D-04. 43 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 7.47D-10 2.31D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 4.09D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 382 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.673 -1.736 109.933 0.385 0.730 102.327 198.513 -20.115 198.218 2.456 -0.408 188.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1057S Tue Sep 5 06:31:35 2017 -18.75076 -9.98608 -9.92567 -9.90877 -9.90578 -9.90418 -9.89930 -9.89669 -9.89612 -9.88525 -9.88473 -9.88335 -0.94590 -0.80457 -0.71550 -0.68754 -0.65360 -0.63580 -0.61308 -0.59334 -0.52571 -0.49221 -0.47263 -0.45376 -0.44558 -0.42400 -0.40946 -0.40180 -0.37788 -0.37182 -0.36665 -0.35277 -0.34408 -0.33893 -0.33377 -0.31522 -0.31463 -0.30076 -0.29361 -0.29239 -0.27885 -0.27105 -0.26943 -0.20788 -0.19460 -0.06301 -0.02441 0.06718 0.09163 0.09565 0.10133 0.10952 0.11297 0.11944 0.12725 0.12985 0.13426 0.13877 0.14461 0.15232 0.16339 0.16785 0.17405 0.18423 0.19237 0.19546 0.20213 0.20757 0.21349 0.22040 0.22811 0.22989 0.25324 0.25635 0.26583 0.28302 0.28900 0.30613 0.30690 0.31286 0.32884 0.33529 0.35038 0.36045 0.36264 0.36968 0.38200 0.38570 0.40529 0.40552 0.42027 0.43328 0.44551 0.45994 0.46611 0.48868 0.49610 0.50746 0.52177 0.53216 0.54667 0.55945 0.58098 0.60979 0.63635 0.65095 0.66604 0.67354 0.72772 0.76468 0.79474 0.83908 0.86140 0.88889 0.89814 0.92058 0.94293 0.98249 1.00081 1.03781 1.05294 1.07935 1.08729 1.09625 1.11780 1.12194 1.15120 1.16156 1.17790 1.18998 1.20895 1.23032 1.25934 1.29454 1.30359 1.33870 1.39113 1.40272 1.52192 1.73016 22.39850 22.49634 22.54506 22.59082 22.62110 22.64427 22.66771 22.67264 22.68769 22.69478 22.71964 41.56370 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.213841 0.306054 -0.250719 -0.227668 -0.246604 -0.559991 -0.235071 -0.234590 -0.764914 -0.757454 0.184470 -0.791402 0.245781 0.231020 0.261684 0.248278 0.258353 0.241528 0.240698 0.213378 0.206234 0.240919 0.208742 0.215642 0.250014 0.241558 0.233830 0.254069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.213841 0.306054 -0.004938 0.003352 0.015080 -0.053359 0.006457 0.006109 -0.104383 -0.083055 0.184470 -0.061946 0.00000 -2.97754662e-01 8.15989068e-01 -8.01549215e-01 1.23673121e+02 -1.73649778e+00 1.09932650e+02 3.85402578e-01 7.29852109e-01 1.02327261e+02 -15.7230 -13.2374 -0.0006 -0.0005 -0.0001 13.0297 48.3552 98.3672 101.9947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.3218 98.2588 101.9538 151.1948 196.6489 215.5569 234.5869 268.9841 292.1965 329.2271 362.1509 364.3995 421.9108 481.5270 489.0892 548.5355 584.9401 610.0133 710.6253 735.2547 746.0407 793.6386 850.7485 877.0029 901.3615 913.9733 919.7035 928.9880 938.9030 950.1190 964.3692 974.4190 993.0962 1003.2346 1017.5688 1035.3023 1088.0732 1093.1659 1118.8630 1138.1182 1169.5628 1175.4929 1209.2590 1226.1483 1239.7414 1244.5979 1261.4469 1274.7233 1315.7904 1327.7555 1362.2910 1378.6929 1398.3033 1440.6624 1450.2839 1465.4195 1469.2189 1476.6349 1487.1193 1490.8807 1576.8460 1621.6584 2967.1457 2976.1145 2976.3017 3006.9844 3034.5867 3052.5280 3057.9481 3060.1762 3065.7156 3079.4336 3091.7600 3093.9524 3112.0585 3118.6012 3150.7314 3184.1003 4.1074 1.0425 3.1299 3.8814 1.4250 1.8264 2.0783 1.2019 3.4712 3.4011 2.4797 2.7156 2.7785 2.0355 3.0250 3.1091 2.9166 3.0037 1.9191 2.6266 3.6960 4.0764 2.7645 2.7963 2.6205 2.1079 1.6834 2.2723 1.4572 1.9899 1.9563 1.9808 1.4967 1.5082 1.5879 1.5566 1.2036 1.2324 1.7489 1.6942 2.1219 2.2272 2.3024 1.8323 1.5092 1.6409 1.4066 1.6728 1.7315 1.7067 1.2499 1.2003 1.1982 1.0712 1.0546 1.0572 1.0495 1.0709 1.0572 1.0743 5.6738 7.2059 1.0360 1.0373 1.0376 1.0846 1.0611 1.0987 1.0966 1.0959 1.0897 1.0988 1.0907 1.0992 1.1046 1.1003 1.0871 1.1096 0.0057 0.0059 0.0192 0.0523 0.0325 0.0500 0.0674 0.0512 0.1746 0.2172 0.1916 0.2125 0.2914 0.2781 0.4263 0.5512 0.5880 0.6585 0.5710 0.8366 1.2120 1.5128 1.1789 1.2672 1.2544 1.0374 0.8389 1.1554 0.7569 1.0584 1.0720 1.1081 0.8697 0.8944 0.9687 0.9830 0.8396 0.8677 1.2900 1.2930 1.7101 1.8132 1.9837 1.6230 1.3666 1.4976 1.3187 1.6015 1.7662 1.7728 1.3667 1.3442 1.3803 1.3100 1.3069 1.3376 1.3348 1.3758 1.3776 1.4069 8.3120 11.1650 5.3740 5.4130 5.4155 5.7783 5.7569 6.0319 6.0417 6.0465 6.0342 6.1392 6.1427 6.1995 6.3028 6.3052 6.3582 6.6280 4.0470 0.6460 1.5642 0.8927 1.2436 1.5276 0.1783 0.0579 1.1757 3.0255 0.2116 0.1644 2.9429 0.9332 1.2744 1.8937 9.7098 5.0609 37.9427 19.0804 4.0867 3.4575 6.3052 6.7081 0.6065 6.4692 2.5007 2.0733 1.4081 8.0825 9.3291 4.0434 0.4507 6.7920 2.3007 3.2692 1.3544 4.3389 14.9873 2.3169 38.3584 17.2034 16.0319 29.7982 9.1482 9.6988 3.0440 13.1836 7.0811 60.4323 60.5902 23.1687 15.9054 17.1251 16.3145 5.8812 0.6405 8.0836 22.5282 14.5507 2.4673 100.8312 29.7938 3.5527 36.5181 26.3095 25.7289 7.7395 27.8469 14.2004 69.5043 28.6674 16.5384 28.3526 20.8226 17.7841 7.3097 21.9709 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.26 0.17 -0.02 0.00 0.05 -0.02 -0.04 0.00 0.01 0.04 0.00 0.02 0.01 -0.05 0.00 -0.05 -0.04 0.01 -0.01 -0.02 0.03 0.02 -0.06 -0.02 0.03 0.09 -0.03 -0.04 0.07 0.01 0.03 0.00 0.02 -0.26 -0.22 -0.03 -0.08 0.02 0.00 0.07 0.01 0.03 0.02 -0.08 0.00 -0.07 -0.08 -0.01 -0.06 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