Gaussian 09 GINC-KIMIK2031 CBGUSER 000103826 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:13,10,14,8,9,11,5,6,4,7,12,3,2,1/E:(4,5)/CRV:1.3,6.3,11.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1s2;s11;s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11479.inp" -scrdir="/scratch/" chk=000103826.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 3 12 12 4 8 9 5 15 16 6 17 18 7 19 20 10 11 21 22 23 24 25 26 27 28 29 30 13 31 14 32 33 34 35 36 1.4343 1.3621 1.2237 1.5423 1.5302 1.529 1.5319 1.0999 1.0923 1.5352 1.0958 1.0946 1.5413 1.0981 1.0977 1.531 1.5085 1.0982 1.0931 1.0966 1.0961 1.0951 1.0967 1.0947 1.096 1.0958 1.0954 1.3381 1.0874 1.4987 1.0845 1.0843 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 1 1 1 4 4 8 3 3 3 5 5 15 4 4 4 6 6 17 5 5 5 7 7 19 6 6 6 10 10 11 3 3 3 22 22 23 3 3 3 25 25 26 7 7 7 28 28 29 7 7 13 1 1 2 11 11 32 12 12 12 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 4 8 9 8 9 9 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 10 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 2 14 14 32 33 33 34 35 36 35 36 36 115.329 107.3168 107.5976 106.5495 112.5177 112.2595 110.2641 115.4685 107.2136 113.4649 107.3906 108.6173 103.8592 110.978 110.1261 109.5985 109.0429 109.5094 107.5153 113.118 109.2812 108.863 109.9869 108.7445 106.6332 110.0413 111.8495 108.1802 109.3216 107.6069 109.7425 114.1511 110.1912 111.3829 105.3937 107.4963 107.8755 111.7617 110.5308 111.5908 105.6709 108.8649 108.1877 111.5749 111.0218 110.6873 107.9163 107.8609 107.6196 123.962 117.5777 118.4602 126.5344 109.4147 124.0509 120.4125 121.5576 118.0299 109.8356 109.8086 109.3538 110.6787 108.5649 108.5653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 3 3 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 11 11 11 21 21 21 6 6 10 10 21 21 7 7 31 31 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 3 3 3 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 4 8 9 2 14 5 15 16 5 15 16 5 15 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 10 11 21 10 11 21 10 11 21 28 29 30 28 29 30 28 29 30 13 31 13 31 13 31 32 33 32 33 34 35 36 34 35 36 -61.3132 60.0013 178.2502 0.003 179.973 -58.7641 -178.3773 67.5522 -176.9335 63.4533 -50.6172 57.9802 -61.633 -175.7036 -79.6438 162.0059 42.3217 38.3601 -79.9902 160.3257 164.53 46.1797 -73.5045 52.303 -65.0881 174.4706 -64.9003 177.7086 57.2673 168.7848 51.3937 -69.0476 177.0793 56.2373 -61.8441 -63.4046 175.7533 57.6719 48.3344 -72.5076 169.411 -176.9953 60.1113 -55.9917 -55.5159 -178.4093 65.4877 61.8757 -61.0177 -177.1207 175.6336 -62.6494 58.3307 -61.8652 59.8519 -179.1681 54.5629 176.28 -62.74 60.96 -178.6188 -59.1634 -62.2497 58.1715 177.6269 178.6187 -60.96 58.4954 120.1579 -59.7729 -117.7119 62.3574 0.0883 -179.8425 -179.9484 -0.0135 -0.0183 179.9167 60.8565 -61.0772 179.8976 -119.1725 118.8937 -0.1315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7625 LenP2D= 24941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.77D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00244 0.00269 0.00281 0.00343 0.00351 0.00362 0.00648 0.00781 0.01361 0.01598 0.02896 0.02909 0.02918 0.03303 0.03341 0.03571 0.03982 0.04057 0.04605 0.04724 0.04761 0.04795 0.04834 0.05441 0.05483 0.05539 0.05568 0.05659 0.05699 0.05721 0.06598 0.07307 0.07425 0.08016 0.08301 0.08521 0.08731 0.12081 0.12343 0.12651 0.14961 0.15709 0.15961 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16060 0.16159 0.16207 0.16523 0.16550 0.16949 0.17923 0.18009 0.21668 0.21876 0.21993 0.22392 0.24916 0.25776 0.26876 0.28517 0.28593 0.29036 0.29404 0.29706 0.29798 0.31002 0.31792 0.32948 0.33815 0.33880 0.33933 0.33969 0.34051 0.34096 0.34125 0.34143 0.34167 0.34178 0.34235 0.34263 0.34299 0.34406 0.34459 0.34502 0.34673 0.35037 0.35090 0.35354 0.35465 0.37196 0.43219 0.55137 0.58932 0.90542 RFO step: Lambda=-3.31268064D-08. 1 2 0.00102290 0.00000067 0.00000036 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.89408 2.63055 2.37041 2.93189 2.91394 2.90717 2.91886 2.09730 2.08822 2.91865 2.09493 2.09147 2.94267 2.10020 2.09651 2.93378 2.87015 2.09737 2.08159 2.08921 2.08729 2.08289 2.08563 2.08811 2.09218 2.08738 2.09026 2.56365 2.08584 2.86873 2.07146 2.07402 2.08585 2.08619 2.07798 2.11953 1.92417 1.89845 1.77747 1.94623 1.96867 1.94086 2.01889 1.86217 1.89068 1.90670 1.91299 1.86611 1.95103 1.91153 1.93043 1.90509 1.90513 1.85817 1.98919 1.91339 1.90498 1.89995 1.89677 1.85474 1.92620 1.94296 1.88830 1.91936 1.89373 1.89204 1.94078 1.90898 1.92748 1.89706 1.90257 1.88589 1.93987 1.92735 1.91768 1.88731 1.89512 1.89550 1.93330 1.94062 1.93346 1.88206 1.88077 1.89157 2.19965 2.00603 2.07743 2.18397 1.91402 2.18519 2.12560 2.12042 2.03716 1.92227 1.92325 1.91337 1.87121 1.91656 1.91683 -1.04604 1.09301 -3.13962 0.00749 -3.13400 -0.96244 -3.08712 1.19245 -3.07317 1.08534 -0.91828 1.01146 -1.11322 -3.11683 -1.19374 2.99411 0.92080 0.93194 -1.16340 3.04648 -3.13745 1.05040 -1.02291 0.97539 -1.11924 3.07341 -1.08660 3.10196 1.01143 2.99515 0.90052 -1.19001 3.03598 0.92231 -1.12039 -1.14652 3.02299 0.98029 0.89284 -1.22083 3.01965 3.11162 0.97731 -1.04761 -1.05416 3.09471 1.06979 0.97033 -1.16399 3.09428 2.99307 -1.15366 0.92357 -1.14844 0.98803 3.06525 0.86459 3.00105 -1.20491 1.07806 -3.11266 -1.00809 -1.07220 1.02027 3.12484 -3.13895 -1.04648 1.05809 2.10361 -1.05121 -2.03918 1.08919 0.02861 -3.12620 3.12492 -0.01268 -0.00296 -3.14056 1.03179 -1.02910 -3.14073 -2.10970 2.11260 0.00097 -0.00006 0.00001 0.00003 0.00004 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00006 0.00001 0.00003 -0.00002 -0.00007 0.00007 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 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0.00107 0.00103 0.00112 0.00078 0.00074 0.00083 0.00087 0.00083 0.00092 0.00022 0.00023 0.00025 0.00009 0.00010 0.00013 0.00012 0.00013 0.00015 0.00059 0.00043 0.00042 0.00058 0.00043 0.00041 0.00053 0.00038 0.00036 -0.00128 -0.00129 -0.00117 -0.00110 -0.00111 -0.00099 -0.00112 -0.00113 -0.00101 -0.00015 -0.00013 -0.00014 -0.00017 -0.00015 -0.00016 -0.00025 -0.00023 -0.00024 -0.00019 -0.00014 -0.00023 -0.00018 -0.00024 -0.00019 0.00011 0.00003 0.00006 -0.00002 0.00005 0.00007 0.00001 0.00029 0.00031 0.00025 2.89389 2.63050 2.37046 2.93198 2.91402 2.90719 2.91890 2.09726 2.08820 2.91868 2.09493 2.09144 2.94271 2.10020 2.09648 2.93376 2.87014 2.09739 2.08159 2.08918 2.08731 2.08289 2.08564 2.08811 2.09218 2.08737 2.09025 2.56366 2.08585 2.86872 2.07145 2.07403 2.08586 2.08619 2.07796 2.11961 1.92440 1.89829 1.77750 1.94620 1.96867 1.94079 2.01897 1.86206 1.89076 1.90665 1.91291 1.86620 1.95102 1.91153 1.93047 1.90508 1.90514 1.85813 1.98928 1.91347 1.90487 1.89997 1.89666 1.85476 1.92613 1.94301 1.88827 1.91936 1.89368 1.89212 1.94067 1.90906 1.92745 1.89711 1.90257 1.88591 1.93994 1.92732 1.91763 1.88732 1.89515 1.89547 1.93329 1.94062 1.93345 1.88208 1.88077 1.89157 2.19966 2.00601 2.07745 2.18396 1.91405 2.18517 2.12562 2.12039 2.03717 1.92224 1.92326 1.91334 1.87120 1.91655 1.91688 -1.04492 1.09414 -3.13862 0.00701 -3.13423 -0.96208 -3.08666 1.19283 -3.07274 1.08587 -0.91783 1.01200 -1.11258 -3.11628 -1.19313 2.99468 0.92131 0.93271 -1.16267 3.04715 -3.13675 1.05106 -1.02231 0.97645 -1.11821 3.07453 -1.08582 3.10271 1.01226 2.99601 0.90135 -1.18909 3.03620 0.92254 -1.12014 -1.14643 3.02310 0.98042 0.89296 -1.22070 3.01980 3.11221 0.97774 -1.04719 -1.05358 3.09514 1.07020 0.97086 -1.16361 3.09464 2.99179 -1.15495 0.92240 -1.14954 0.98692 3.06426 0.86347 2.99992 -1.20592 1.07791 -3.11279 -1.00823 -1.07237 1.02011 3.12467 -3.13919 -1.04671 1.05785 2.10342 -1.05135 -2.03941 1.08901 0.02837 -3.12639 3.12504 -0.01264 -0.00289 -3.14057 1.03184 -1.02903 -3.14072 -2.10941 2.11291 0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.004038 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.059006e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 3 12 12 4 8 9 5 15 16 6 17 18 7 19 20 10 11 21 22 23 24 25 26 27 28 29 30 13 31 14 32 33 34 35 36 1.5315 1.392 1.2544 1.5515 1.542 1.5384 1.5446 1.1098 1.105 1.5445 1.1086 1.1068 1.5572 1.1114 1.1094 1.5525 1.5188 1.1099 1.1015 1.1056 1.1045 1.1022 1.1037 1.105 1.1071 1.1046 1.1061 1.3566 1.1038 1.5181 1.0962 1.0975 1.1038 1.104 1.0996 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 1 1 1 4 4 8 3 3 3 5 5 15 4 4 4 6 6 17 5 5 5 7 7 19 6 6 6 10 10 11 3 3 3 22 22 23 3 3 3 25 25 26 7 7 7 28 28 29 7 7 13 1 1 2 11 11 32 12 12 12 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 4 8 9 8 9 9 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 10 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 2 14 14 32 33 33 34 35 36 35 36 36 121.4404 110.247 108.7733 101.8415 111.5105 112.7965 111.2029 115.674 106.6946 108.3277 109.2457 109.6063 106.9204 111.7856 109.5225 110.6053 109.1537 109.1559 106.4655 113.972 109.6291 109.1475 108.8591 108.677 106.2685 110.363 111.3236 108.1915 109.9713 108.5029 108.4056 111.1984 109.3766 110.4367 108.6936 109.0093 108.0533 111.1464 110.4291 109.8751 108.1348 108.5822 108.6042 110.7698 111.1896 110.7793 107.8342 107.7602 108.3788 126.0309 114.9371 119.0277 125.1323 109.6654 125.2023 121.7879 121.4914 116.7204 110.1378 110.1941 109.6278 107.2127 109.8109 109.8261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 3 3 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 11 11 11 21 21 21 6 6 10 10 21 21 7 7 31 31 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 3 3 3 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 4 8 9 2 14 5 15 16 5 15 16 5 15 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 10 11 21 10 11 21 10 11 21 28 29 30 28 29 30 28 29 30 13 31 13 31 13 31 32 33 32 33 34 35 36 34 35 -59.9335 62.625 -179.8868 0.4292 -179.5648 -55.144 -176.879 68.3222 -176.0797 62.1853 -52.6135 57.9524 -63.7826 -178.5814 -68.3963 171.5498 52.7582 53.396 -66.6578 174.5505 -179.7628 60.1833 -58.6083 55.8855 -64.1276 176.0936 -62.2574 177.7294 57.9506 171.6094 51.5962 -68.1826 173.9491 52.8445 -64.1939 -65.6906 173.2048 56.1664 51.1562 -69.9484 173.0133 178.2829 55.9956 -60.0239 -60.3989 177.3137 61.2943 55.5958 -66.6915 177.289 171.4902 -66.0997 52.9166 -65.8005 56.6097 175.626 49.5372 171.9473 -69.0364 61.7683 -178.3423 -57.7593 -61.4325 58.457 179.04 -179.8485 -59.959 60.624 120.5278 -60.2299 -116.8364 62.4059 1.6395 -179.1182 179.0448 -0.7263 -0.1695 -179.9406 59.1171 -58.9631 -179.9503 -120.8769 121.0429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,10,14,8,9,11,5,6,4,7,12,3,2,1/E:(4,5)/CRV:1.3,6.3,11.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1s2;s11;s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310234 0.000000 1.434253 2.722241 0.000000 2.398502 2.801014 1.542347 0.000000 2.954646 3.707029 2.599522 1.531890 0.000000 4.334795 4.472460 3.938802 2.527337 1.535201 0.000000 5.330724 5.672526 5.162697 3.915939 2.567215 1.541319 0.000000 2.392827 2.777589 1.530194 2.554997 3.947538 5.077738 6.449718 0.000000 2.375776 4.215654 1.529021 2.550173 3.093509 4.522370 5.527243 2.509999 0.000000 6.655023 6.614740 6.432088 5.040269 3.903094 2.517338 1.531000 7.581924 6.909964 0.000000 5.829507 6.645702 5.543312 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0.25547 0.51544 0.26614 0.52155 0.24621 0.51861 0.26516 0.51859 0.25462 0.50833 0.24826 0.50847 0.24944 0.50884 0.25046 -0.2372 -1.0038 0.7422 1.2707 -89.9417 -85.5036 -87.5451 -1.8682 5.0273 5.8920 -2.2783 2.1599 0.1184 -1.8682 5.0273 5.8920 45.3453 0.8222 5.0627 0.5373 -9.2089 9.5854 1.6301 1.9365 8.2554 11.1216 -4032.9302 -954.8911 -657.1226 57.0731 67.8962 36.8695 8.7432 -18.9212 2.4343 -796.6697 -759.5416 -265.0383 32.4555 12.0798 17.8457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,10,14,8,9,11,5,6,4,7,12,3,2,1/E:(4,5)/CRV:1.3,6.3,11.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1s2;s11;s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349650 0.000000 1.531483 2.926230 0.000000 2.529253 3.070565 1.551487 0.000000 3.046703 3.816584 2.620952 1.544595 0.000000 4.430942 4.582626 3.972993 2.557724 1.544481 0.000000 5.448901 5.766829 5.219054 3.965633 2.600880 1.557194 0.000000 2.498632 3.092948 1.541988 2.557201 3.967761 5.106193 6.503460 0.000000 2.383083 4.368333 1.538409 2.573598 3.128611 4.587789 5.587343 2.541722 0.000000 6.759349 6.670118 6.498861 5.106499 3.949439 2.552941 1.552488 7.642712 7.011008 0.000000 6.006517 6.793213 5.622911 4.526440 3.141125 2.540023 1.518816 6.977002 5.584113 2.515498 0.000000 1.392030 1.254369 2.550921 3.099410 3.607968 4.686233 5.708648 3.087234 3.725012 6.824618 6.563761 0.000000 6.302724 7.412655 6.102202 5.277044 3.822351 3.638226 2.563448 7.561374 5.805001 3.589405 1.356627 6.968602 0.000000 2.380033 2.464425 3.845235 4.467657 4.640911 5.696022 6.436314 4.435350 4.707428 7.553621 7.283865 1.518065 7.476739 0.000000 3.465041 3.991928 2.151316 1.109841 2.178905 2.843580 4.274975 2.774460 2.809346 5.305136 4.624179 4.125816 5.475980 5.532722 0.000000 2.819801 2.418523 2.169436 1.105040 2.179992 2.731466 4.217818 2.721043 3.508776 5.123341 5.077881 2.873285 5.948123 4.306949 1.779534 0.000000 2.644816 3.453679 2.824174 2.181556 1.108591 2.176683 2.846980 4.238285 3.390594 4.213955 3.547134 3.032909 3.978421 3.795440 3.092952 2.579664 0.000000 3.467397 4.724697 2.925738 2.194065 1.106757 2.175352 2.808879 4.348791 2.851433 4.279882 2.769747 4.327253 3.217037 5.255848 2.500398 3.100024 1.774657 0.000000 5.044368 5.191622 4.266317 2.771115 2.184911 1.111379 2.186055 5.221114 4.795753 2.829255 2.750400 5.403526 3.995610 6.559343 2.604395 2.994726 3.096449 2.554541 0.000000 4.523685 4.103077 4.218421 2.794981 2.177221 1.109424 2.182231 5.169294 5.138795 2.693182 3.482255 4.447772 4.570534 5.455034 3.220813 2.510639 2.510622 3.088737 1.776739 0.000000 5.198180 5.548520 5.285506 4.230092 2.777751 2.176195 1.109883 6.649200 5.671054 2.176167 2.145493 5.355140 2.667791 5.844156 4.780001 4.442788 2.570949 3.048497 3.090338 2.554672 0.000000 2.825063 2.482139 2.195331 2.768822 4.218919 5.143921 6.603121 1.101529 3.505892 7.590837 7.290389 2.894169 7.991389 4.301371 3.084562 2.470695 4.424948 4.833934 5.290408 4.970776 6.733083 0.000000 3.456862 4.046721 2.175130 2.849057 4.305518 5.316640 6.751844 1.105561 2.781084 7.838519 7.088624 4.139343 7.739381 5.517931 2.612761 3.126777 4.813852 4.551358 5.200443 5.477348 7.061743 1.793395 0.000000 2.686314 3.541636 2.187961 3.515962 4.792352 6.053664 7.376599 1.104546 2.784325 8.588481 7.794616 3.307895 8.246618 4.402127 3.798082 3.721772 4.908773 5.075923 6.239366 6.136816 7.423582 1.796105 1.788618 0.000000 2.576616 4.709064 2.192035 2.858478 2.826459 4.310321 5.040433 3.502319 1.102218 6.545507 4.907746 3.916127 4.935499 4.678754 3.236324 3.855441 2.934953 2.309276 4.657876 4.984580 5.018355 4.355654 3.822284 3.759315 0.000000 2.640388 4.735977 2.184052 3.527917 4.153247 5.645565 6.619493 2.728765 1.103669 8.063558 6.605410 3.970082 6.712875 4.759784 3.792395 4.336249 4.254556 3.894005 5.889258 6.137308 6.615854 3.757525 3.039133 2.512711 1.786124 0.000000 3.376384 5.101236 2.177963 2.806146 3.435835 4.705898 5.740432 2.854078 1.104980 7.095220 5.570032 4.642168 5.877957 5.743211 2.589624 3.799885 3.990478 3.008982 4.658509 5.355835 6.021080 3.848708 2.646003 3.231318 1.792229 1.793654 0.000000 7.238264 7.132039 6.752507 5.277508 4.303241 2.820992 2.203404 7.785500 7.235760 1.107132 2.786856 7.378726 4.013372 8.263246 5.247786 5.309268 4.807134 4.564529 2.645634 3.031280 3.104210 7.742512 7.830188 8.789998 6.868132 8.324432 7.155904 0.000000 7.549122 7.564241 7.388587 6.066386 4.786908 3.523611 2.206816 8.610506 7.790544 1.104592 2.768314 7.628064 3.530523 8.213077 6.295526 6.141576 4.930611 4.983556 3.839215 3.723771 2.528130 8.598627 8.832058 9.518249 7.211975 8.822238 7.898485 1.787440 0.000000 6.735106 6.278290 6.587568 5.187429 4.192154 2.788164 2.202760 7.627238 7.317034 1.106117 3.482656 6.575926 4.520125 7.271569 5.495648 4.972411 4.326076 4.765783 3.191082 2.465051 2.527093 7.421136 7.904568 8.578361 6.936833 8.339727 7.491273 1.787829 1.792787 0.000000 6.528125 7.285592 5.897247 4.725250 3.571390 2.858143 2.222338 7.128833 5.806468 2.846105 1.103780 7.153199 2.124138 8.026997 4.559477 5.302741 4.232804 3.136531 2.614213 3.828478 3.109518 7.466552 7.070255 8.001627 5.257037 6.860175 5.581334 2.668170 3.182819 3.866136 0.000000 7.008086 8.298879 6.705038 5.973921 4.620303 4.525773 3.558075 8.138681 6.189551 4.470398 2.146801 7.805162 1.096169 8.325662 6.040061 6.745520 4.870076 3.837077 4.706484 5.524230 3.760767 8.669203 8.220379 8.784098 5.304803 7.047876 6.136272 4.723436 4.337570 5.472697 2.469881 0.000000 6.116168 7.242408 6.186604 5.498356 3.983931 3.963840 2.838475 7.701686 5.934739 3.910430 2.144889 6.694521 1.097526 6.989942 5.897503 6.113399 3.828493 3.496950 4.569269 4.759659 2.484548 8.102314 8.025883 8.307017 4.980439 6.758253 6.200599 4.575187 3.758662 4.679179 3.113308 1.867630 0.000000 2.645404 3.175731 4.112022 5.047577 5.345316 6.547911 7.314231 4.531324 4.760233 8.515059 8.030374 2.162548 8.128874 1.103782 6.045270 5.005900 4.561688 5.821475 7.355416 6.400604 6.740282 4.529720 5.618599 4.226224 4.802379 4.554841 5.830096 9.198547 9.170193 8.296202 8.748363 8.895630 7.638037 0.000000 2.645161 3.177355 4.116374 4.589478 4.395769 5.427600 5.924585 5.020090 4.760682 7.087392 6.699504 2.163401 6.746576 1.103966 5.680012 4.580322 3.401960 4.903995 6.383462 5.296709 5.206213 5.021507 6.046472 5.064027 4.474073 4.902782 5.810773 7.883328 7.633868 6.881315 7.537336 7.594220 6.152324 1.777147 0.000000 3.325145 2.610559 4.683250 5.133326 5.323821 6.175312 6.896748 5.111774 5.700431 7.848823 7.901721 2.152939 8.169013 1.099620 6.199031 4.758779 4.472353 6.064072 7.059674 5.750701 6.270071 4.761741 6.196969 5.117144 5.711439 5.784609 6.697836 8.587664 8.499789 7.419481 8.662326 9.082602 7.652704 1.802835 1.803153 0.000000 0.9421260 0.3040793 0.2817975 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= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7592 LenP2D= 24657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.90D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.635785254487 -619.705725641681 -0.069940387193 -619.934463314842 -0.228737673161 -618.884860289158 1.049603025684 -619.949525634700 -1.064665345542 -620.066959245172 -0.117433610472 -620.068684805600 -0.001725560428 -620.068962467529 -0.000277661929 -620.068997542576 -0.000035075048 -620.069003749075 -0.000006206499 -620.069113550890 -0.000109801814 -620.069113807185 -0.000000256296 -620.069113689040 0.000000118145 -620.069113889464 -0.000000200424 -620.069113897564 -0.000000008101 -620.069113897896 -0.000000000332 -620.069113897926 -0.000000000029 -620.069113897932 -0.000000000006 -620.069113898 18 6.177765617042e+02 -3.340554042411e+03 1.154600240048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.33410836e-02 -3.94905860e-01 2.91988944e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003891717 0.004293964 0.029681097 0.003522172 0.017372906 -0.039862951 -0.008964735 -0.016812603 -0.029058173 -0.011997987 -0.013108805 -0.011628201 0.001081242 -0.000397567 -0.004520905 0.003188103 -0.001929151 0.006528006 -0.002671815 -0.003704971 -0.007644505 0.004559959 -0.009384768 -0.016448195 0.001653027 0.000255597 0.008230344 -0.004207545 0.004961599 -0.000964145 0.007070389 0.008687041 -0.004724024 0.006644806 0.016434213 0.041185951 -0.003649303 -0.006276773 0.010892640 0.002750728 0.009303262 -0.000444661 -0.000865198 -0.007106073 -0.004351754 0.007669345 0.004802259 0.000620315 0.001305318 0.003900952 0.007290127 -0.003762992 -0.004770394 0.004875921 -0.002888807 -0.004331774 -0.006053815 0.001864561 0.006480750 -0.003537061 0.001996776 0.001494023 0.007332981 -0.002122896 0.005771244 0.000178414 -0.000410805 -0.007702137 -0.000719326 0.003643603 -0.002285217 0.005066629 -0.005834630 0.001504232 0.002200807 0.006241916 -0.001735188 0.000425915 -0.001963194 -0.001919021 -0.004917808 -0.001790012 -0.004005588 -0.005216920 -0.005441199 0.000946870 0.002672307 0.002593196 0.006062777 -0.003617139 -0.001809315 -0.004757603 -0.009296444 -0.003603649 -0.005860897 0.005603245 0.002028700 0.004591886 0.006776723 0.002124145 -0.003176370 0.007303808 -0.002933714 -0.001768115 0.007739824 0.001088093 0.004169442 -0.001599027 0.041185951 0.009045436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.087945963569 -620.087967969256 -0.000022005687 -620.087967875614 0.000000093642 -620.087968044452 -0.000000168838 -620.087968068659 -0.000000024206 -620.087968071881 -0.000000003223 -620.087968072422 -0.000000000541 -620.087968072432 -0.000000000010 -620.087968072 8 6.168310688136e+02 -3.298960207397e+03 1.134457668449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13242 0.85927 0.94779 0.91793 1.22331 1.01104 1.17566 0.45750 0.17269 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0.71845 0.93050 0.92387 0.88727 0.21243 0.19978 0.17065 0.51206 0.28993 0.50982 0.23962 0.51317 0.28869 0.51461 0.25957 0.51309 0.30043 0.51324 0.28088 0.51553 0.28243 0.50734 0.22982 0.50903 0.27836 0.50925 0.27010 0.51049 0.24548 0.50999 0.26568 0.50897 0.28668 0.51040 0.28296 0.51077 0.26150 0.51080 0.27217 0.51505 0.26762 0.51321 0.27363 0.51279 0.26856 0.50373 0.25141 0.50379 0.25275 0.50568 0.25223 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.292367 -0.264517 0.371651 -0.442597 -0.380665 -0.406568 -0.127456 -0.737567 -0.746376 -0.727676 -0.035577 0.293858 -0.612881 -0.757969 0.198008 0.250557 0.198141 0.225822 0.186484 0.205876 0.202048 0.262838 0.212603 0.220652 0.244030 0.224331 0.204351 0.206640 0.227734 0.217028 0.217326 0.213168 0.218651 0.244863 0.243459 0.242096 0.00000 -1.03864624e-01 -5.37730213e-01 3.36977709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2640 -1.3668 0.8565 1.6344 -89.7660 -86.3433 -86.5925 -2.6464 5.3783 6.8056 -2.1987 1.2240 0.9747 -2.6464 5.3783 6.8056 45.1145 -5.0314 9.4229 0.7150 -10.9503 11.7533 2.3324 0.8299 10.3802 14.4389 -4180.7990 -1024.7324 -680.6807 20.7447 56.5517 1.7721 10.3784 -31.7200 -1.4367 -828.7223 -779.9527 -278.6909 35.1772 13.6184 10.8705 0 -620.0879681 7.699E-9 1.751E-5 -1.6346917,0.9099908,0.7247009,-1.9675039,3.998643,5.0597907 C01 [X(C12H22O2)] -0.1038646 -0.5377302 0.3369777 @ 0.000011500 -0.000055417 -0.000071978 0.000008919 0.000012729 -0.000032264 0.000006189 0.000061899 0.000072318 -0.000020710 0.000012684 -0.000028095 0.000005828 0.000004844 -0.000018580 0.000001874 -0.000012984 0.000000549 -0.000015034 0.000001274 0.000010585 0.000015874 -0.000017229 -0.000062323 0.000002938 -0.000017217 0.000010594 0.000001778 0.000007262 0.000009057 -0.000005845 0.000000741 0.000001685 -0.000033413 0.000008355 0.000051574 -0.000004813 -0.000007680 0.000005688 0.000004314 0.000018293 -0.000024374 0.000007170 0.000008525 0.000010939 -0.000010426 -0.000000078 0.000001196 0.000001464 -0.000004527 0.000006566 0.000002247 0.000010752 0.000000985 -0.000006771 0.000000094 0.000000761 -0.000007857 -0.000004077 0.000008984 0.000004280 0.000005279 0.000003639 -0.000003000 -0.000000987 0.000012283 -0.000005598 0.000005262 0.000008718 0.000008174 -0.000001451 0.000002545 0.000000831 -0.000002763 -0.000004699 0.000003836 0.000000056 -0.000008112 0.000002940 -0.000000656 -0.000007393 -0.000001674 -0.000000414 0.000006533 0.000002438 -0.000001596 0.000007084 -0.000002529 -0.000002929 0.000009000 -0.000000906 0.000000306 -0.000000080 0.000007351 -0.000001373 0.000007254 0.000005055 -0.000000954 0.000005577 0.000007024 -0.000003314 0.000003301 0.000004816 -0.000008557 0.000002817 0.000001735 -0.000014149 -0.000002332 176.12719999999996 AuxInfo=1/0/N:13,10,14,8,9,11,5,6,4,7,12,3,2,1/E:(4,5)/CRV:1.3,6.3,11.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1s2;s11;s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000103826 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,10,14,8,9,11,5,6,4,7,12,3,2,1/E:(4,5)/CRV:1.3,6.3,11.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1s2;s11;s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8921.inp" -scrdir="/scratch/" chk=000103826-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 000103826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000047 0.075449 0.028801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.065072e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 927.5834754558 184 424 184 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,10,14,8,9,11,5,6,4,7,12,3,2,1/E:(4,5)/CRV:1.3,6.3,11.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1s2;s11;s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349649 0.000000 1.531482 2.926230 0.000000 2.529252 3.070566 1.551488 0.000000 3.046702 3.816584 2.620952 1.544594 0.000000 4.430942 4.582627 3.972994 2.557724 1.544482 0.000000 5.448901 5.766830 5.219055 3.965633 2.600881 1.557194 0.000000 2.498632 3.092948 1.541989 2.557201 3.967761 5.106193 6.503461 0.000000 2.383083 4.368333 1.538410 2.573598 3.128611 4.587789 5.587343 2.541723 0.000000 6.759349 6.670119 6.498862 5.106499 3.949440 2.552941 1.552488 7.642713 7.011009 0.000000 6.006517 6.793213 5.622912 4.526440 3.141126 2.540023 1.518816 6.977002 5.584113 2.515498 0.000000 1.392030 1.254369 2.550921 3.099409 3.607968 4.686233 5.708649 3.087234 3.725013 6.824618 6.563761 0.000000 6.302724 7.412655 6.102202 5.277044 3.822351 3.638225 2.563447 7.561375 5.805001 3.589405 1.356627 6.968602 0.000000 2.380034 2.464425 3.845236 4.467658 4.640911 5.696023 6.436315 4.435351 4.707429 7.553621 7.283866 1.518066 7.476739 0.000000 3.465041 3.991928 2.151317 1.109841 2.178905 2.843580 4.274976 2.774460 2.809346 5.305136 4.624179 4.125816 5.475980 5.532723 0.000000 2.819802 2.418523 2.169437 1.105041 2.179992 2.731467 4.217819 2.721043 3.508777 5.123341 5.077882 2.873285 5.948124 4.306950 1.779533 0.000000 2.644816 3.453679 2.824174 2.181555 1.108591 2.176683 2.846980 4.238285 3.390595 4.213955 3.547135 3.032909 3.978421 3.795440 3.092951 2.579664 0.000000 3.467397 4.724698 2.925739 2.194065 1.106758 2.175352 2.808879 4.348791 2.851433 4.279883 2.769748 4.327253 3.217037 5.255849 2.500399 3.100025 1.774658 0.000000 5.044368 5.191622 4.266318 2.771115 2.184911 1.111379 2.186056 5.221114 4.795753 2.829255 2.750400 5.403526 3.995610 6.559344 2.604395 2.994726 3.096449 2.554541 0.000000 4.523685 4.103077 4.218421 2.794981 2.177222 1.109424 2.182232 5.169294 5.138795 2.693182 3.482256 4.447771 4.570534 5.455035 3.220813 2.510639 2.510621 3.088738 1.776739 0.000000 5.198180 5.548521 5.285506 4.230092 2.777752 2.176196 1.109883 6.649200 5.671054 2.176167 2.145494 5.355140 2.667791 5.844157 4.780001 4.442789 2.570949 3.048498 3.090338 2.554673 0.000000 2.825063 2.482139 2.195331 2.768822 4.218919 5.143922 6.603122 1.101529 3.505893 7.590838 7.290390 2.894168 7.991390 4.301372 3.084562 2.470695 4.424948 4.833935 5.290409 4.970776 6.733084 0.000000 3.456862 4.046721 2.175130 2.849056 4.305517 5.316640 6.751845 1.105560 2.781084 7.838519 7.088624 4.139343 7.739381 5.517931 2.612760 3.126777 4.813851 4.551357 5.200443 5.477348 7.061743 1.793394 0.000000 2.686314 3.541635 2.187960 3.515962 4.792351 6.053664 7.376599 1.104546 2.784325 8.588480 7.794616 3.307895 8.246618 4.402127 3.798081 3.721771 4.908772 5.075922 6.239366 6.136815 7.423581 1.796104 1.788617 0.000000 2.576617 4.709064 2.192035 2.858478 2.826459 4.310321 5.040434 3.502320 1.102218 6.545507 4.907746 3.916127 4.935499 4.678755 3.236324 3.855441 2.934953 2.309276 4.657876 4.984580 5.018355 4.355654 3.822283 3.759315 0.000000 2.640389 4.735977 2.184052 3.527917 4.153247 5.645565 6.619494 2.728766 1.103669 8.063559 6.605410 3.970083 6.712876 4.759785 3.792395 4.336249 4.254557 3.894005 5.889259 6.137308 6.615854 3.757525 3.039133 2.512711 1.786125 0.000000 3.376384 5.101236 2.177963 2.806145 3.435835 4.705898 5.740432 2.854077 1.104980 7.095220 5.570033 4.642168 5.877957 5.743211 2.589624 3.799884 3.990478 3.008982 4.658510 5.355834 6.021080 3.848707 2.646002 3.231317 1.792229 1.793654 0.000000 7.238264 7.132039 6.752507 5.277508 4.303242 2.820992 2.203404 7.785500 7.235760 1.107132 2.786857 7.378726 4.013372 8.263246 5.247786 5.309268 4.807134 4.564529 2.645633 3.031280 3.104209 7.742512 7.830188 8.789998 6.868132 8.324432 7.155903 0.000000 7.549123 7.564242 7.388587 6.066386 4.786909 3.523612 2.206816 8.610506 7.790545 1.104593 2.768314 7.628064 3.530523 8.213078 6.295527 6.141577 4.930611 4.983556 3.839215 3.723771 2.528131 8.598628 8.832058 9.518249 7.211975 8.822239 7.898485 1.787440 0.000000 6.735106 6.278291 6.587568 5.187429 4.192154 2.788164 2.202761 7.627239 7.317034 1.106117 3.482656 6.575926 4.520125 7.271570 5.495648 4.972411 4.326076 4.765783 3.191082 2.465051 2.527093 7.421136 7.904568 8.578361 6.936833 8.339728 7.491273 1.787829 1.792787 0.000000 6.528125 7.285593 5.897247 4.725249 3.571390 2.858143 2.222337 7.128833 5.806467 2.846106 1.103780 7.153198 2.124137 8.026998 4.559477 5.302741 4.232804 3.136530 2.614213 3.828478 3.109518 7.466553 7.070254 8.001626 5.257037 6.860175 5.581334 2.668171 3.182820 3.866136 0.000000 7.008086 8.298879 6.705038 5.973921 4.620303 4.525773 3.558075 8.138681 6.189551 4.470399 2.146801 7.805162 1.096170 8.325663 6.040061 6.745521 4.870076 3.837077 4.706485 5.524231 3.760767 8.669203 8.220379 8.784098 5.304803 7.047876 6.136272 4.723436 4.337570 5.472697 2.469881 0.000000 6.116168 7.242408 6.186605 5.498356 3.983931 3.963839 2.838474 7.701686 5.934739 3.910430 2.144888 6.694522 1.097525 6.989943 5.897504 6.113399 3.828494 3.496950 4.569269 4.759660 2.484548 8.102315 8.025882 8.307017 4.980439 6.758254 6.200600 4.575187 3.758662 4.679180 3.113307 1.867630 0.000000 2.645404 3.175731 4.112022 5.047577 5.345316 6.547912 7.314232 4.531325 4.760234 8.515059 8.030375 2.162548 8.128875 1.103782 6.045270 5.005901 4.561689 5.821476 7.355417 6.400604 6.740282 4.529720 5.618599 4.226224 4.802380 4.554842 5.830096 9.198548 9.170193 8.296203 8.748363 8.895631 7.638038 0.000000 2.645161 3.177355 4.116374 4.589478 4.395769 5.427600 5.924585 5.020091 4.760682 7.087392 6.699504 2.163401 6.746577 1.103966 5.680013 4.580323 3.401961 4.903995 6.383462 5.296709 5.206213 5.021507 6.046472 5.064027 4.474074 4.902783 5.810774 7.883328 7.633869 6.881315 7.537336 7.594220 6.152324 1.777147 0.000000 3.325145 2.610559 4.683250 5.133326 5.323821 6.175313 6.896748 5.111774 5.700432 7.848823 7.901721 2.152939 8.169013 1.099620 6.199031 4.758779 4.472353 6.064072 7.059674 5.750701 6.270071 4.761742 6.196969 5.117144 5.711440 5.784610 6.697836 8.587664 8.499789 7.419481 8.662326 9.082602 7.652704 1.802835 1.803153 0.000000 C12H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,10,14,8,9,11,5,6,4,7,12,3,2,1/E:(4,5)/CRV:1.3,6.3,11.3,13.1/rA:36OO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1s2;s11;s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9421259 0.3040792 0.2817975 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7592 LenP2D= 24657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.90D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.671638466123 -619.706638044998 -0.034999578875 -619.918028243274 -0.211390198275 -619.111202273897 0.806825969377 -620.012551773146 -0.901349499249 -620.085402044226 -0.072850271079 -620.087586489457 -0.002184445231 -620.087850113236 -0.000263623780 -620.087875729969 -0.000025616732 -620.087957335647 -0.000081605678 -620.087956232004 0.000001103643 -620.087957762129 -0.000001530126 -620.087957736732 0.000000025398 -620.087957798561 -0.000000061830 -620.087957801945 -0.000000003384 -620.087957802024 -0.000000000079 -620.087957802032 -0.000000000008 -620.087957802 17 6.168311752317e+02 -3.298960263818e+03 1.134457655329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024835. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.74D+02 6.85D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 4.03D+01 1.82D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 9.97D-02 2.86D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 1.93D-05 5.21D-04. 43 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 1.72D-09 3.19D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 8.90D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 478 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.364 3.751 132.755 2.942 4.034 135.987 179.377 13.531 214.263 5.486 18.369 255.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1847.200S 2017-07-29T08:00:01.000+02:00 -18.79161 -18.75094 -10.02335 -9.96865 -9.90255 -9.90205 -9.90039 -9.88928 -9.88840 -9.88797 -9.88581 -9.88458 -9.88380 -9.88110 -0.99205 -0.91885 -0.74655 -0.73381 -0.68580 -0.67038 -0.65392 -0.62460 -0.60713 -0.55590 -0.54429 -0.52291 -0.48963 -0.45604 -0.42730 -0.42094 -0.41658 -0.40539 -0.40073 -0.39162 -0.38499 -0.37609 -0.36869 -0.36246 -0.35364 -0.34063 -0.33942 -0.33675 -0.32997 -0.31828 -0.31531 -0.31241 -0.30219 -0.28673 -0.28242 -0.27657 -0.27382 -0.27144 -0.24630 -0.22036 -0.21371 -0.03864 -0.02004 0.05089 0.08082 0.09044 0.09793 0.10416 0.11262 0.11720 0.11856 0.12341 0.13109 0.13502 0.14147 0.14804 0.15036 0.15499 0.16058 0.16551 0.17105 0.17533 0.17833 0.17976 0.18401 0.19044 0.19235 0.19874 0.20364 0.21001 0.21946 0.22164 0.23081 0.23517 0.24427 0.25288 0.25763 0.25971 0.26178 0.27094 0.28249 0.28886 0.29293 0.30243 0.31454 0.31877 0.32711 0.33123 0.34999 0.35266 0.36853 0.37242 0.38748 0.39333 0.39573 0.40260 0.41618 0.42958 0.43817 0.45237 0.46979 0.48049 0.49455 0.50692 0.51390 0.52443 0.53535 0.54072 0.56184 0.57373 0.58773 0.60818 0.63065 0.64888 0.67255 0.72741 0.77000 0.83149 0.83772 0.84822 0.86719 0.87361 0.89544 0.90823 0.93416 0.94947 0.96004 0.97050 1.02255 1.03371 1.04324 1.05434 1.06116 1.06649 1.08343 1.09291 1.10729 1.11076 1.12276 1.13641 1.15035 1.17580 1.17839 1.18379 1.20738 1.22188 1.24419 1.26490 1.28263 1.29667 1.33101 1.34729 1.39386 1.51850 1.66612 1.75531 22.37532 22.42077 22.49338 22.56432 22.61502 22.61748 22.63888 22.64496 22.65799 22.68958 22.69410 22.70689 41.53399 41.55296 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.292432 -0.264532 0.371729 -0.442522 -0.380785 -0.406398 -0.127561 -0.737584 -0.746431 -0.727600 -0.035510 0.293905 -0.612865 -0.757992 0.198001 0.250537 0.198152 0.225825 0.186439 0.205843 0.202070 0.262818 0.212628 0.220647 0.244034 0.224335 0.204369 0.206613 0.227718 0.217016 0.217278 0.213165 0.218650 0.244870 0.243470 0.242101 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.292432 -0.264532 0.371729 0.006015 0.043193 -0.014116 0.074509 -0.041492 -0.073692 -0.076254 0.181767 0.293905 -0.181050 -0.027551 0.00000 1.01723660e-01 5.13051065e-01 3.73890890e-01 1.36363737e+02 3.75116611e+00 1.32755455e+02 2.94225479e+00 4.03357345e+00 1.35986563e+02 -13.7228 -1.5780 -0.0011 -0.0007 -0.0005 3.4519 18.6031 32.0078 44.8784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7692 31.6873 44.8285 58.0388 69.9064 85.6345 102.1234 114.2233 150.8752 177.1035 199.1324 204.6704 216.6727 228.0422 247.9469 301.2256 306.5284 314.9565 333.0391 334.2552 384.7323 432.7456 454.4153 488.0108 530.7062 576.2295 597.6383 680.1371 721.8591 738.3066 787.8600 832.5377 843.6709 898.1722 922.8162 927.4739 934.2183 940.0238 974.4385 991.3702 997.4106 1004.7343 1016.1735 1027.8382 1039.1450 1062.9458 1079.5024 1092.6491 1131.2287 1161.8524 1197.2748 1202.2204 1228.2892 1243.8296 1258.2329 1275.5411 1286.2837 1292.9256 1308.9812 1314.8312 1337.1083 1363.6529 1374.7454 1378.9973 1385.0691 1392.1376 1426.6480 1449.0121 1452.1498 1455.1628 1459.1925 1464.6916 1469.6844 1472.1267 1472.9872 1477.7703 1482.3737 1493.0660 1636.1657 1653.8969 2950.2785 2971.2421 2972.7503 2974.3256 2982.1880 2989.3858 2994.7187 3005.6388 3005.9935 3035.5344 3054.5162 3060.3633 3065.6083 3079.8318 3081.0532 3086.2001 3092.4678 3094.3635 3102.9208 3111.4812 3140.0547 3189.8718 3.4110 3.7955 1.2597 2.8089 3.6066 2.3941 2.3390 2.3993 2.7509 2.5374 1.1145 1.8683 1.4072 2.0891 1.2443 2.8324 2.0956 2.7800 2.4142 2.1893 3.1660 2.5775 2.5941 2.7730 2.8137 3.1637 3.7111 1.6509 4.9121 1.2019 2.0350 2.5439 1.5227 3.6722 1.6274 1.8996 1.5642 1.3370 1.3206 1.4769 1.8018 1.1452 1.4223 2.8428 1.6666 1.9379 1.9252 2.2461 1.9912 2.2052 2.5583 1.9455 2.6305 1.9612 1.3725 1.3980 1.3139 1.2606 1.2982 1.3664 1.4543 1.5151 1.2261 1.2442 1.2095 1.2317 1.1990 1.0595 1.0713 1.0477 1.0787 1.0706 1.0582 1.0488 1.0481 1.0615 1.0934 1.0544 8.3440 4.7973 1.0610 1.0362 1.0712 1.0728 1.0612 1.0365 1.0366 1.0364 1.0977 1.0991 1.0844 1.1002 1.0979 1.0996 1.0991 1.0689 1.0992 1.0974 1.0998 1.0997 1.1011 1.1143 0.0005 0.0022 0.0015 0.0056 0.0104 0.0103 0.0144 0.0184 0.0369 0.0469 0.0260 0.0461 0.0389 0.0640 0.0451 0.1514 0.1160 0.1625 0.1578 0.1441 0.2761 0.2844 0.3156 0.3891 0.4669 0.6189 0.7810 0.4499 1.5081 0.3860 0.7442 1.0388 0.6386 1.7454 0.8165 0.9628 0.8044 0.6961 0.7388 0.8552 1.0561 0.6812 0.8653 1.7695 1.0603 1.2900 1.3218 1.5800 1.5013 1.7539 2.1607 1.6567 2.3383 1.7877 1.2802 1.3401 1.2808 1.2416 1.3105 1.3917 1.5319 1.6600 1.3653 1.3940 1.3671 1.4065 1.4378 1.3106 1.3310 1.3071 1.3533 1.3533 1.3466 1.3392 1.3398 1.3658 1.4157 1.3849 13.1607 7.7315 5.4412 5.3897 5.5774 5.5917 5.5607 5.4575 5.4773 5.5165 5.8443 5.9670 5.9609 6.0709 6.0790 6.1454 6.1474 5.9984 6.1935 6.1911 6.2386 6.2729 6.3965 6.6803 0.2459 0.1303 2.8739 0.0224 1.2668 0.6428 1.6302 0.0531 1.2427 3.7166 0.5407 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