Gaussian 09 GINC-KIMIK2070 CBGUSER 000062575 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,10,11,12,8,6,4,5,7,9,3,2,1/E:(2,3,4)/CRV:10.3,12.1/rA:35OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s3;s3;s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12747.inp" -scrdir="/scratch/" chk=000062575.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000062575 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 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 7 9 9 9 10 11 12 5 6 14 15 7 16 17 8 18 19 20 21 13 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.421 1.3711 1.2251 1.5322 1.5345 1.5374 1.5344 1.528 1.5313 1.0971 1.0971 1.523 1.0969 1.0971 1.5292 1.0971 1.0973 1.0963 1.0964 1.5214 1.0961 1.0959 1.0961 1.0956 1.0959 1.0962 1.0957 1.0962 1.0958 1.0957 1.0962 1.0946 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 9 9 10 10 11 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 1 1 1 5 5 20 6 6 6 13 13 22 1 1 2 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 8 8 8 33 33 34 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 11 12 11 12 12 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 13 22 23 22 23 23 2 3 3 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.0788 109.503 109.4845 109.5223 108.9478 110.4262 108.9385 113.4266 109.2862 109.1982 108.9267 109.031 106.7562 111.5125 110.1753 110.2103 109.51 109.3726 105.9015 113.4183 109.1454 108.8283 109.1868 109.3093 106.736 108.8611 109.3972 109.4459 109.9916 110.0065 109.1236 111.3575 109.7889 109.7871 109.1146 109.4274 107.2724 124.6657 110.879 124.4553 111.0453 111.2319 111.6176 108.0066 107.2134 107.5325 111.2402 111.2971 111.2517 107.7619 107.3428 107.7593 111.5897 111.251 111.0407 107.571 107.1951 108.0004 110.2363 110.9814 111.0245 108.0951 108.0722 108.3259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 20 21 2 3 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 13 22 23 13 22 23 13 22 23 33 34 35 33 34 35 33 34 35 179.9979 59.7789 -59.7356 0.0047 -179.9654 60.0079 -119.9623 179.3951 -0.5751 -61.2173 118.8125 56.23 176.5499 -63.3443 -63.4872 56.8328 176.9385 176.9073 -62.7727 57.3331 -59.765 -179.9505 59.8594 59.9636 -60.2219 179.588 -179.5116 60.3029 -59.8872 63.0928 -176.7584 -56.4365 -57.573 62.5758 -177.1023 -177.1841 -57.0353 63.2867 -178.6581 59.5204 -56.9868 -56.9135 -178.735 64.7578 59.5273 -62.2942 -178.8015 -178.9793 -57.0087 59.1228 59.0756 -178.9538 -62.8222 -57.0715 64.8992 -178.9693 -179.3624 -59.5114 60.718 -57.1569 62.6941 -177.0765 58.4823 178.3333 -61.4373 -177.0308 -56.0755 61.6214 61.0216 -178.0231 -60.3262 -55.4015 65.5538 -176.7494 -179.8598 -60.1301 60.4114 58.791 178.5207 -60.9378 -58.3025 61.4272 -178.0312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6527 LenP2D= 21089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.16D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00310 0.00317 0.00343 0.00345 0.00374 0.00393 0.00460 0.00482 0.01414 0.02071 0.03470 0.03517 0.03549 0.03668 0.04492 0.04642 0.04814 0.04828 0.04840 0.04902 0.05057 0.05363 0.05394 0.05455 0.05472 0.05476 0.05482 0.05539 0.05577 0.05608 0.05669 0.05683 0.08214 0.08365 0.08423 0.08440 0.10712 0.12109 0.12226 0.12257 0.12278 0.13615 0.14882 0.15019 0.15590 0.15939 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16063 0.16069 0.16217 0.20320 0.21861 0.21903 0.21941 0.22505 0.22585 0.24670 0.26123 0.28290 0.28826 0.29033 0.29210 0.29364 0.29591 0.29676 0.30170 0.30421 0.33651 0.33981 0.33994 0.34005 0.34010 0.34015 0.34033 0.34078 0.34091 0.34105 0.34109 0.34114 0.34123 0.34129 0.34154 0.34160 0.34160 0.34169 0.34236 0.34274 0.34286 0.34790 0.40017 0.49672 0.87698 RFO step: Lambda=-1.81971974D-06. 1 2 3 0.00227522 0.00000328 0.00000000 0.00000386 0.00000323 0.00000323 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 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 2.81813 2.64531 2.36919 2.91100 2.94142 2.92249 2.94188 2.92295 2.91979 2.09728 2.09731 2.88858 2.09199 2.09197 2.92063 2.09737 2.09732 2.09031 2.09033 2.91693 2.09585 2.09588 2.08869 2.08917 2.08366 2.08563 2.08855 2.08552 2.08372 2.08917 2.08868 2.08865 2.09066 2.09061 2.02897 1.90126 1.89979 1.89916 1.92580 1.91178 1.92564 1.96786 1.91247 1.91249 1.90618 1.90599 1.85544 1.95136 1.91678 1.91676 1.90536 1.90575 1.86579 1.97560 1.90850 1.90856 1.90638 1.90642 1.85445 1.87080 1.89510 1.89477 1.95896 1.95918 1.88330 1.97010 1.90544 1.90542 1.91240 1.91242 1.85447 2.13183 1.94242 2.20893 1.94003 1.90905 1.93708 1.88487 1.89392 1.89766 1.94027 1.91398 1.94029 1.89603 1.87569 1.89630 1.93677 1.90913 1.94007 1.89754 1.89413 1.88497 1.94612 1.93681 1.93717 1.88153 1.88157 1.87789 3.13730 1.01735 -1.02586 -0.00180 3.14097 1.03339 -2.10696 3.13405 -0.00630 -1.04992 2.09291 1.06018 3.13996 -1.04942 -1.02437 1.05540 -3.13398 3.13562 -1.06779 1.02602 -1.04778 3.13841 1.04107 1.03767 -1.05933 3.12652 -3.13056 1.05563 -1.04170 1.04997 -3.13970 -1.05972 -1.02677 1.06674 -3.13646 3.13313 -1.05654 1.02344 -3.14089 1.02447 -1.02258 -1.01394 -3.13176 1.10437 1.01558 -1.10225 3.13389 -3.13942 -1.00980 1.01405 1.01327 -3.14030 -1.11645 -1.00904 1.12058 -3.13875 -3.14058 -1.06130 1.06361 -1.01616 1.06312 -3.09516 1.01794 3.09722 -1.06105 -3.14106 -1.00968 1.01073 1.01132 -3.14049 -1.12008 -1.01015 1.12123 -3.14155 -3.13886 -1.04104 1.04621 1.01686 3.11468 -1.08125 -1.01140 1.08641 -3.10951 0.00072 -0.00011 -0.00009 0.00009 0.00008 0.00006 0.00008 0.00011 0.00012 0.00012 0.00011 0.00007 0.00013 0.00013 0.00014 0.00010 0.00011 0.00006 0.00006 0.00023 0.00009 0.00008 0.00012 0.00007 0.00014 0.00011 0.00008 0.00011 0.00015 0.00006 0.00012 0.00012 0.00009 0.00009 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00005 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00010 0.00009 0.00003 -0.00002 0.00005 0.00000 -0.00004 -0.00002 0.00004 -0.00006 0.00005 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00003 -0.00002 -0.00004 0.00000 0.00006 0.00004 0.00000 -0.00005 -0.00004 -0.00002 0.00000 0.00001 -0.00002 0.00005 -0.00005 0.00007 -0.00004 0.00006 -0.00005 0.00007 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00083 0.00035 0.00028 0.00004 0.00012 -0.00003 0.00014 0.00017 0.00003 0.00002 0.00002 -0.00018 -0.00002 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-0.00092 -0.00107 -0.00089 -0.00089 -0.00104 -0.00028 -0.00018 -0.00038 -0.00026 -0.00016 -0.00035 -0.00028 -0.00018 -0.00037 -0.00014 -0.00014 -0.00014 -0.00015 -0.00014 -0.00014 -0.00013 -0.00012 -0.00012 -0.00010 -0.00037 0.00017 -0.00018 -0.00044 0.00009 -0.00003 -0.00029 0.00024 -0.00074 -0.00066 -0.00085 -0.00076 -0.00067 -0.00086 -0.00072 -0.00064 -0.00083 0.00006 0.00011 -0.00001 0.00004 0.00008 -0.00004 0.00011 0.00016 0.00004 0.00175 -0.00032 -0.00028 0.00006 0.00025 0.00014 0.00020 0.00022 0.00026 0.00025 0.00024 0.00012 0.00029 0.00031 0.00034 0.00019 0.00024 0.00006 0.00006 0.00058 0.00018 0.00013 0.00028 0.00010 0.00039 0.00027 0.00015 0.00028 0.00038 0.00008 0.00028 0.00027 0.00016 0.00018 -0.00001 -0.00023 0.00015 0.00002 -0.00004 0.00009 0.00001 -0.00015 0.00005 0.00001 0.00000 0.00011 -0.00001 -0.00023 0.00006 0.00004 0.00030 0.00017 -0.00035 0.00003 0.00003 0.00002 -0.00002 -0.00005 -0.00002 -0.00045 -0.00039 -0.00029 0.00022 0.00003 0.00082 0.00012 -0.00008 -0.00004 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-0.00015 -0.00009 -0.00002 -0.00026 -0.00019 -0.00012 -0.00018 -0.00026 -0.00014 0.00010 0.00002 0.00014 0.00012 0.00004 0.00016 -0.00109 -0.00126 -0.00109 -0.00114 -0.00131 -0.00114 -0.00113 -0.00131 -0.00113 -0.00171 -0.00169 -0.00168 -0.00168 -0.00166 -0.00165 -0.00170 -0.00168 -0.00167 -0.00090 -0.00180 -0.00002 -0.00084 -0.00174 0.00005 -0.00085 -0.00175 0.00004 -0.00091 -0.00080 -0.00105 -0.00097 -0.00086 -0.00111 -0.00088 -0.00078 -0.00102 -0.00124 -0.00115 -0.00117 -0.00125 -0.00116 -0.00118 -0.00118 -0.00108 -0.00111 2.82071 2.64535 2.36918 2.91110 2.94179 2.92260 2.94222 2.92334 2.92007 2.09756 2.09757 2.88852 2.09226 2.09225 2.92098 2.09760 2.09759 2.09035 2.09038 2.91745 2.09609 2.09609 2.08896 2.08932 2.08397 2.08587 2.08875 2.08577 2.08402 2.08932 2.08894 2.08892 2.09087 2.09084 2.02840 1.90107 1.89998 1.89919 1.92581 1.91165 1.92572 1.96769 1.91252 1.91253 1.90621 1.90609 1.85540 1.95126 1.91677 1.91673 1.90555 1.90582 1.86567 1.97558 1.90857 1.90862 1.90637 1.90638 1.85440 1.87012 1.89443 1.89419 1.95958 1.95962 1.88407 1.97031 1.90530 1.90533 1.91244 1.91247 1.85436 2.13188 1.94210 2.20920 1.94012 1.90889 1.93718 1.88496 1.89383 1.89763 1.94049 1.91363 1.94052 1.89605 1.87556 1.89630 1.93684 1.90898 1.94017 1.89752 1.89401 1.88510 1.94639 1.93703 1.93718 1.88134 1.88136 1.87774 3.13704 1.01712 -1.02632 -0.00062 3.14007 1.03582 -2.10672 3.13650 -0.00604 -1.04724 2.09340 1.05975 3.13960 -1.04986 -1.02493 1.05492 -3.13454 3.13504 -1.06829 1.02543 -1.04783 3.13842 1.04115 1.03751 -1.05942 3.12650 -3.13081 1.05544 -1.04183 1.04979 -3.13997 -1.05986 -1.02667 1.06676 -3.13631 3.13325 -1.05650 1.02361 3.14120 1.02321 -1.02367 -1.01508 -3.13307 1.10323 1.01444 -1.10355 3.13276 -3.14113 -1.01149 1.01237 1.01159 3.14122 -1.11809 -1.01074 1.11890 -3.14042 -3.14148 -1.06310 1.06360 -1.01701 1.06137 -3.09512 1.01710 3.09548 -1.06101 3.14121 -1.01049 1.00968 1.01035 -3.14135 -1.12119 -1.01103 1.12045 3.14061 -3.14010 -1.04219 1.04504 1.01561 3.11352 -1.08243 -1.01258 1.08533 -3.11062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000725 0.000075 0.008221 0.002276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.971862e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 7 9 9 9 10 11 12 5 6 14 15 7 16 17 8 18 19 20 21 13 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4913 1.3998 1.2537 1.5404 1.5565 1.5465 1.5568 1.5468 1.5451 1.1098 1.1098 1.5286 1.107 1.107 1.5455 1.1099 1.1099 1.1061 1.1062 1.5436 1.1091 1.1091 1.1053 1.1055 1.1026 1.1037 1.1052 1.1036 1.1027 1.1055 1.1053 1.1053 1.1063 1.1063 -DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 7 9 9 9 10 10 11 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 1 1 1 5 5 20 6 6 6 13 13 22 1 1 2 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 8 8 8 33 33 34 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 11 12 11 12 12 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 13 22 23 22 23 23 2 3 3 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.2512 108.934 108.8501 108.8136 110.34 109.537 110.3308 112.7501 109.5766 109.5774 109.2162 109.2053 106.3087 111.8047 109.8233 109.8225 109.1689 109.1915 106.9019 113.1938 109.3492 109.3526 109.2274 109.23 106.2522 107.1892 108.5813 108.5623 112.2401 112.2528 107.9049 112.8782 109.1734 109.1724 109.5723 109.5738 106.253 122.1451 111.2926 126.5622 111.1556 109.3805 110.9867 107.995 108.5136 108.7282 111.1693 109.663 111.1707 108.6347 107.469 108.6497 110.9688 109.3854 111.1576 108.7212 108.5259 108.0011 111.5044 110.9708 110.9914 107.804 107.8061 107.5951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 9 7 7 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 22 22 22 23 23 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 5 20 21 2 3 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 13 22 23 13 22 23 13 22 23 33 34 35 33 34 35 33 34 179.754 58.2897 -58.7774 -0.1029 179.9643 59.2089 -120.7201 179.5679 -0.3612 -60.1561 119.9148 60.7441 179.9065 -60.1274 -58.6923 60.4701 -179.5638 179.6579 -61.1796 58.7864 -60.0333 179.8177 59.6491 59.4539 -60.695 179.1363 -179.3676 60.4834 -59.6853 60.1588 -179.8918 -60.7174 -58.8294 61.12 -179.7057 179.5153 -60.5354 58.639 180.0401 58.6978 -58.5896 -58.0946 -179.4369 63.2757 58.1882 -63.1541 179.5586 -179.8753 -57.8575 58.101 58.0561 180.0739 -63.9676 -57.8135 64.2044 -179.8371 -179.9417 -60.8079 60.9404 -58.2218 60.912 -177.3397 58.3239 177.4577 -60.7939 180.0304 -57.8506 57.9103 57.9445 -179.9365 -64.1756 -57.8774 64.2416 180.0025 -179.8435 -59.6473 59.9437 58.262 178.4581 -61.9509 -57.9492 62.247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,10,11,12,8,6,4,5,7,9,3,2,1/E:(2,3,4)/CRV:10.3,12.1/rA:35OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s3;s3;s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300423 0.000000 2.392714 2.443883 0.000000 3.757269 5.137402 6.147327 0.000000 2.395386 4.204290 4.770542 1.528010 0.000000 4.952571 6.587348 7.324094 1.531326 2.557407 0.000000 1.420972 2.706026 3.713990 2.522114 1.522990 3.902213 0.000000 6.280821 7.658607 8.672918 2.558244 3.925876 1.529159 5.080208 0.000000 1.371145 1.225137 1.532182 4.885456 3.670739 6.201542 2.369013 7.442867 0.000000 2.880579 3.473746 1.534505 6.407804 4.982079 7.435256 4.198590 8.832016 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4.472149 3.920565 6.764566 6.416768 4.709296 4.183998 8.321190 8.592227 3.806570 3.132890 2.572720 4.374187 3.800418 3.815611 0.000000 3.918033 4.458183 2.188218 7.519424 6.028798 8.439831 5.346343 9.904925 3.480493 2.781384 2.785594 1.105543 10.922281 7.715899 8.006435 6.074277 5.685781 8.476097 8.205286 5.957162 5.556132 10.052887 10.275172 3.798700 2.561852 3.131815 3.802636 2.567735 3.148608 1.794607 0.000000 3.291620 3.505453 2.210724 6.653979 5.314947 7.713559 4.458444 9.068313 2.780835 3.517129 2.797289 1.105282 10.197140 6.620447 7.183965 5.677483 4.944942 7.971917 7.470782 5.167335 4.342711 9.041695 9.460002 4.383995 3.798704 3.806704 3.815041 3.138531 2.598740 1.792200 1.788608 0.000000 8.515052 9.967270 10.932608 4.777201 6.089698 3.537525 7.322015 2.203409 9.752433 10.984838 12.247576 11.001025 1.105266 4.935024 4.932239 6.265765 6.267079 3.816359 3.817319 7.487038 7.489627 2.530326 2.528390 11.118317 11.925342 10.152625 12.381364 13.107196 12.389517 10.169776 11.939841 11.146708 0.000000 7.691488 9.394847 10.041680 4.279689 5.303686 2.839310 6.684586 2.197478 9.005151 9.884583 11.435010 10.128637 1.106327 4.809914 4.468078 5.197812 5.493619 2.612628 3.160338 6.863270 7.092324 3.107800 2.548516 10.019954 10.764965 8.971470 11.571953 12.215616 11.717188 9.242278 10.990530 10.432477 1.786991 0.000000 7.695603 9.399190 10.047154 4.281255 5.307303 2.841932 6.687047 2.197722 9.009735 10.116045 11.442430 9.906477 1.106304 4.468459 4.810251 5.499401 5.201413 3.165007 2.615031 7.093529 6.864953 2.546843 3.107938 10.408136 10.980120 9.226404 11.716484 12.222905 11.588946 8.992919 10.785301 10.055473 1.786995 1.785450 0.000000 2.2923193 0.2047577 0.1977198 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= 168 168 168 168 168 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6499 LenP2D= 20942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.30D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.628070995002 -581.778017698085 -0.149946703083 -581.921198241877 -0.143180543792 -580.837529029877 1.083669212000 -581.920624164901 -1.083095135024 -582.045849725656 -0.125225560755 -582.047251069183 -0.001401343527 -582.047462924489 -0.000211855306 -582.047482801316 -0.000019876827 -582.047413073661 0.000069727656 -582.047412950093 0.000000123568 -582.047413242225 -0.000000292132 -582.047413371885 -0.000000129659 -582.047413388472 -0.000000016588 -582.047413388904 -0.000000000432 -582.047413388930 -0.000000000026 -582.047413388934 -0.000000000004 -582.047413389 17 5.797746402608e+02 -2.984298540124e+03 1.008130244219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.98765907e-01 -6.69646831e-01 -1.20981495e-02 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 8 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 1 1 1 1 1 1 0.012596713 -0.022651039 -0.000122863 -0.005441161 0.041739987 0.000575068 0.009930546 -0.000926552 -0.000226376 -0.000962413 -0.000857375 -0.000421721 0.002768528 -0.002614346 0.000292337 0.004282814 0.003570000 -0.000059245 -0.030558816 0.009465171 -0.000175545 0.002732962 -0.003151308 0.000906322 0.023934759 -0.032685816 -0.000376311 -0.006386610 -0.004758362 -0.005823237 -0.000019751 0.006186179 0.000107401 -0.006442460 -0.004659749 0.005963541 -0.005799246 0.001624599 -0.000618267 -0.000474852 0.005859852 0.005942415 -0.000465579 0.005748580 -0.006078668 0.000528951 -0.003318708 -0.006378398 0.000257585 -0.003442717 0.006333274 -0.000081500 -0.005780360 -0.005783237 -0.000474796 -0.005321240 0.006132998 0.000041694 0.007239484 -0.003813314 0.000027491 0.007068231 0.003927279 0.000922779 0.006277520 0.005182251 0.000500352 0.005462719 -0.006045531 0.001238526 0.003596729 -0.005549324 0.006133148 -0.002272542 0.001181824 -0.004923311 -0.002793517 0.000872459 -0.000135126 0.003782231 -0.003967373 0.002986922 -0.006101853 -0.000055796 -0.000134435 0.003698443 0.003949062 -0.004971790 -0.002930694 -0.000857211 0.006026486 -0.002265822 -0.001304968 0.001328515 0.003540986 0.005535359 -0.007824323 0.001491468 -0.000061694 -0.000713939 -0.005345851 -0.004902098 -0.000428660 -0.004474331 0.005719587 0.041739987 0.007992659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -582.053618151048 -582.055864898608 -0.002246747560 -582.055713695492 0.000151203116 -582.055892165755 -0.000178470263 -582.055899465313 -0.000007299559 -582.055992240062 -0.000092774748 -582.055992253549 -0.000000013487 -582.055992422396 -0.000000168847 -582.055992466597 -0.000000044201 -582.055992494015 -0.000000027419 -582.055992495621 -0.000000001605 -582.055992495648 -0.000000000028 -582.055992495658 -0.000000000010 -582.055992496 13 5.789942665111e+02 -2.962514287287e+03 9.978117838530e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796974 -18.752613 -10.016612 -9.948858 -9.927606 -9.897548 -9.895984 -9.890652 -9.890566 -9.885955 -9.885818 -9.880998 -9.878876 -0.998651 -0.920633 -0.746743 -0.731217 -0.697898 -0.647530 -0.618171 -0.613750 -0.590465 -0.546992 -0.525664 -0.516178 -0.481222 -0.440791 -0.429069 -0.415570 -0.405822 -0.395961 -0.384532 -0.376712 -0.373861 -0.357386 -0.354834 -0.352434 -0.339233 -0.330521 -0.321337 -0.317411 -0.314130 -0.311225 -0.296133 -0.290160 -0.286895 -0.286775 -0.283312 -0.277489 -0.276119 -0.248972 -0.216250 -0.039335 0.050352 0.077587 0.085853 0.095986 0.100414 0.108747 0.117515 0.123738 0.124083 0.138163 0.139931 0.140082 0.149974 0.153421 0.162925 0.163663 0.170711 0.173250 0.175896 0.177204 0.178002 0.183072 0.191072 0.191864 0.208251 0.210988 0.213585 0.216827 0.222659 0.240325 0.241023 0.244308 0.256292 0.257787 0.269661 0.270407 0.276970 0.282827 0.289451 0.292855 0.301809 0.314027 0.320202 0.323174 0.333775 0.343040 0.351247 0.360185 0.366160 0.379196 0.383922 0.391366 0.409030 0.417127 0.436176 0.452114 0.460258 0.479877 0.493304 0.495613 0.504198 0.508173 0.531717 0.547629 0.572169 0.583986 0.652203 0.677171 0.732568 0.769724 0.791596 0.841256 0.842592 0.855202 0.897352 0.903718 0.938512 0.950531 0.957245 0.972879 0.985489 0.992311 0.995385 1.011911 1.040544 1.054409 1.071940 1.082834 1.087026 1.088953 1.109875 1.138620 1.139629 1.146737 1.154819 1.157079 1.162786 1.181996 1.186983 1.216428 1.234412 1.283987 1.319300 1.339417 1.370780 1.491058 1.668283 1.774882 22.416950 22.480269 22.549870 22.577046 22.599013 22.629274 22.639425 22.644642 22.666422 22.676243 22.687971 41.517410 41.563518 29.115481 29.116966 15.956411 15.958827 15.959402 15.957177 15.958285 15.959200 15.958008 15.956607 15.956681 15.957698 15.956488 2.481474 2.814263 1.408735 1.358762 1.421718 1.496814 1.338955 1.363460 1.553953 1.540446 1.322921 1.252914 1.732163 0.958853 1.210941 1.003952 1.845400 1.028134 1.136709 1.472974 1.056775 1.224890 1.307309 1.080612 1.093963 1.189286 1.371149 1.077516 1.231770 1.254805 1.581465 1.133717 1.288874 1.314962 1.574962 1.019359 1.527573 2.254883 2.402492 2.297279 1.948784 1.116839 0.927559 1.213766 1.059230 1.088924 1.155910 1.093071 1.146214 1.645364 1.228663 1.136892 1.123244 1.132902 1.198108 1.015699 0.881751 1.015133 1.232172 0.888289 1.022444 1.326957 1.123913 1.313697 1.240135 1.224127 1.356333 1.255706 1.768513 1.627438 1.648145 1.538539 1.594688 2.008421 1.254891 1.425140 1.250740 1.795277 1.206676 1.094366 1.054179 1.582332 1.273791 1.397026 1.335069 1.868333 1.366383 1.588714 1.816137 2.212501 0.965743 1.528283 2.292587 2.984686 2.321554 1.528417 2.279930 2.445584 2.609072 2.415951 1.476932 2.923637 2.365366 1.979103 1.884026 1.605611 2.095161 2.275800 2.323810 2.599794 2.404282 3.022568 2.746243 3.031178 3.010214 2.897275 3.074304 3.175017 3.055141 3.043597 3.040154 2.393500 3.081001 2.970053 2.719962 2.700486 2.501242 2.573570 2.640541 2.656098 2.738404 2.566562 2.563641 2.594461 2.578094 2.626497 2.597642 2.570639 2.777229 2.799723 2.717609 2.659292 2.823768 3.007211 3.157407 2.860522 5.053996 5.336263 57.402680 57.413424 57.410069 57.401403 57.406333 57.397987 57.392869 57.397745 57.379704 57.370731 57.382900 105.850226 105.840345 5.789942665111D+02 PT1036.599S Sat Jun 3 01:09:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O 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 H H H H H H -0.236647 -0.206157 0.158016 -0.369943 -0.406841 -0.355583 -0.280519 -0.369131 0.212650 -0.717871 -0.705668 -0.717936 -0.698794 0.193873 0.194695 0.212494 0.211456 0.194604 0.192270 0.219251 0.219324 0.200674 0.202416 0.218427 0.217672 0.237637 0.226479 0.208449 0.226907 0.237343 0.218044 0.218705 0.219163 0.212202 0.212339 0.00000 -9.89755 -9.89598 -9.89065 -9.89057 -9.88596 -9.88582 -9.88100 -9.87888 -0.99865 -0.92063 -0.74674 -0.73122 -0.69790 -0.64753 -0.61817 -0.61375 -0.59046 -0.54699 -0.52566 -0.51618 -0.48122 -0.44079 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1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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|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 1.13240 0.85927 0.94914 0.90482 0.97420 1.18512 1.25667 0.15730 0.39356 0.46470 1.13253 0.85916 0.97611 0.85537 1.31418 1.05386 1.00974 0.44113 0.21037 0.37980 1.17438 0.81395 0.72727 0.51515 0.84696 0.85918 0.86411 0.03929 0.01358 -0.00377 1.17430 0.81425 0.72323 0.61979 0.85463 0.88088 0.91850 0.05250 0.13973 0.18638 1.17427 0.81421 0.72456 0.61613 0.85520 0.88215 0.93153 0.05558 0.13026 0.20705 1.17432 0.81424 0.72516 0.61216 0.85731 0.87658 0.91636 0.03770 0.13699 0.19836 1.17443 0.81413 0.74737 0.62100 0.73551 0.86658 0.97446 0.01984 0.10209 0.21982 1.17431 0.81428 0.72445 0.60732 0.85255 0.87973 0.91751 0.05033 0.13812 0.19646 1.17470 0.81382 0.80620 0.26778 0.84262 0.86899 0.70550 0.05417 0.04853 0.18411 1.17427 0.81429 0.72544 0.70464 0.93283 0.89467 0.87281 0.22685 0.19716 0.15575 1.17426 0.81428 0.72474 0.70299 0.86517 0.90964 0.93048 0.15581 0.16968 0.24609 1.17427 0.81429 0.72545 0.70462 0.93277 0.89653 0.87089 0.22743 0.19935 0.15306 1.17426 0.81436 0.72497 0.68439 0.88764 0.89543 0.91658 0.17423 0.19065 0.23166 0.51316 0.29574 0.51315 0.29579 0.51214 0.27875 0.51217 0.27870 0.51339 0.29682 0.51340 0.29675 0.51298 0.26377 0.51304 0.26395 0.51406 0.29012 0.51405 0.29016 0.51073 0.27265 0.51019 0.27785 0.50956 0.25208 0.50981 0.26428 0.51077 0.28567 0.50977 0.26376 0.50958 0.25236 0.51018 0.27756 0.51072 0.27244 0.51134 0.27172 0.51090 0.27894 0.51091 0.27887 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 O 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 H H H H H H -0.277162 -0.232262 0.149914 -0.364188 -0.390955 -0.349184 -0.275236 -0.355065 0.233582 -0.698696 -0.693149 -0.698655 -0.694188 0.191097 0.191062 0.209102 0.209131 0.189789 0.189851 0.223247 0.223014 0.195818 0.195792 0.216613 0.211961 0.238360 0.225914 0.203565 0.226474 0.238052 0.212257 0.216838 0.216937 0.210154 0.210215 0.00000 -4.94384216e-01 -6.89770512e-01 6.56486569e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2566 -1.7532 0.0167 2.1571 -78.5461 -88.4471 -80.4523 -7.4481 0.0442 0.0577 3.9358 -5.9653 2.0295 -7.4481 0.0442 0.0577 41.1425 -2.8610 0.2508 -5.2391 -13.2788 0.2424 7.4896 6.5711 0.2722 0.1405 -6835.4021 -547.3733 -297.1708 -89.4060 4.5522 -23.7223 0.5419 3.3320 0.2088 -1263.3412 -1182.5284 -131.2573 0.5156 1.7480 16.4606 0 -582.0559925 4.303E-9 1.297E-4 2.9261425,-4.4350473,1.5089048,-5.5375057,0.0328754,0.0429051 C01 [X(C11H22O2)] -0.4943842 -0.6897705 0.0065649 @ 0.000710314 -0.000378497 0.000099710 -0.000035438 -0.000091196 0.000096926 0.000069821 -0.000077722 0.000115347 0.000015758 0.000011392 -0.000006484 0.000055755 0.000030420 0.000000842 0.000058249 0.000020961 -0.000001355 -0.000614152 0.000500641 -0.000005065 0.000056338 0.000042442 0.000011681 -0.000117378 0.000149276 -0.000302169 0.000046171 0.000061077 0.000054971 -0.000071249 -0.000037733 -0.000000245 0.000076186 0.000044211 -0.000079973 -0.000020861 -0.000014663 -0.000026268 -0.000016506 0.000080889 0.000087230 0.000004024 0.000078232 -0.000085279 -0.000003017 -0.000099686 -0.000081931 0.000010653 -0.000097744 0.000088984 -0.000006497 -0.000057941 -0.000077903 -0.000000607 -0.000073921 0.000084362 0.000033532 -0.000006121 -0.000075675 0.000002325 -0.000001648 0.000075131 0.000002236 0.000070014 0.000068452 0.000008068 0.000049734 -0.000066180 -0.000024663 0.000044004 -0.000114359 0.000049583 -0.000049160 0.000009075 -0.000109643 -0.000089305 -0.000033856 0.000027643 0.000076543 -0.000070991 0.000045760 -0.000081679 0.000003408 0.000033203 0.000082042 0.000070415 -0.000119155 -0.000088461 0.000039410 0.000037248 -0.000055077 -0.000003504 -0.000022657 0.000045556 0.000114053 -0.000128983 0.000024170 0.000008129 -0.000037719 -0.000053112 -0.000066081 -0.000014343 -0.000057939 0.000069195 164.11649999999997 AuxInfo=1/0/N:13,10,11,12,8,6,4,5,7,9,3,2,1/E:(2,3,4)/CRV:10.3,12.1/rA:35OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s3;s3;s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000062575 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,10,11,12,8,6,4,5,7,9,3,2,1/E:(2,3,4)/CRV:10.3,12.1/rA:35OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s3;s3;s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13263.inp" -scrdir="/scratch/" chk=000062575-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 000062575 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 16 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 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 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 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 (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| 0.000710 0.000129 0.021602 0.008173 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.838062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 803.6522108114 174 400 174 52 52 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 35 35 35 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 0 164.11649999999997 AuxInfo=1/0/N:13,10,11,12,8,6,4,5,7,9,3,2,1/E:(2,3,4)/CRV:10.3,12.1/rA:35OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s3;s3;s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323556 0.000000 2.428697 2.499129 0.000000 3.828194 5.210924 6.254758 0.000000 2.430601 4.236138 4.842942 1.546756 0.000000 5.004797 6.658289 7.408263 1.545084 2.574514 0.000000 1.491291 2.740439 3.813986 2.546649 1.528572 3.929884 0.000000 6.362331 7.764068 8.789265 2.580101 3.959638 1.545531 5.126749 0.000000 1.399838 1.253719 1.540435 4.990896 3.733647 6.291609 2.455644 7.567310 0.000000 2.902555 3.534636 1.556533 6.493519 5.034676 7.483341 4.287342 8.915743 2.520272 0.000000 3.762365 2.824098 1.546515 7.497608 6.186198 8.759555 4.966422 10.070072 2.510789 2.547145 0.000000 2.909699 3.527877 1.556775 6.503702 5.047087 7.497981 4.291256 8.929358 2.518577 2.543039 2.547202 0.000000 7.578681 9.166800 9.977053 3.957816 5.148632 2.574146 6.467756 1.543572 8.859802 9.992382 11.333348 10.008685 0.000000 4.139025 5.215172 6.498267 1.109833 2.185079 2.178946 2.778692 2.808329 5.157663 6.979090 7.641638 6.655268 4.246157 0.000000 4.138877 5.211900 6.496836 1.109847 2.185098 2.178814 2.779450 2.806259 5.155950 6.648677 7.636650 6.987391 4.245041 1.776308 0.000000 2.644984 4.627444 4.886366 2.186170 1.107033 2.814550 2.161787 4.256083 3.972505 4.727068 6.291375 5.198655 5.276707 3.101381 2.541099 0.000000 2.646182 4.632629 4.889174 2.186152 1.107025 2.813683 2.162073 4.256791 3.975950 5.182630 6.298550 4.742871 5.276561 2.541876 3.101392 1.778657 0.000000 5.116648 6.921627 7.442548 2.180703 2.801215 1.109879 4.220969 2.179516 6.442589 7.285098 8.841452 7.604765 2.800810 3.095083 2.535488 2.585193 3.135396 0.000000 5.118966 6.925385 7.446218 2.180729 2.803180 1.109855 4.221854 2.179532 6.445873 7.590428 8.847905 7.303673 2.800313 2.534074 3.095003 3.139838 2.586385 1.775694 0.000000 2.121033 2.682171 4.135724 2.834725 2.200000 4.273654 1.106144 5.306551 2.712508 4.457465 5.107243 4.941021 6.707191 3.161393 2.612450 2.537757 3.101856 4.463062 4.805770 0.000000 2.120798 2.689785 4.137084 2.835970 2.200168 4.274160 1.106157 5.308591 2.715735 4.938713 5.114268 4.454077 6.708392 2.613033 3.164336 3.101738 2.537534 4.805387 4.462722 1.788709 0.000000 6.551358 7.763621 8.961479 2.805862 4.247388 2.178218 5.242864 1.109074 7.675353 9.272659 10.174822 9.038228 2.181660 2.576994 3.126675 4.788647 4.448398 3.093240 2.533476 5.484478 5.190001 0.000000 6.549917 7.760877 8.958792 2.806321 4.246388 2.178220 5.242653 1.109092 7.673061 9.024866 10.169659 9.283320 2.181693 3.130577 2.575226 4.445155 4.788398 2.532996 3.093250 5.187643 5.487818 1.774450 0.000000 3.280133 3.516925 2.210489 6.636028 5.293851 7.688198 4.451270 9.044367 2.783156 1.105287 2.797650 3.517165 10.168706 7.171548 6.605795 4.914921 5.654121 7.438651 7.947512 4.342885 5.167257 9.441263 9.017727 0.000000 3.912957 4.463297 2.187939 7.510936 6.018771 8.427248 5.343396 9.893028 3.481661 1.105538 2.784944 2.781748 10.907791 7.999230 7.710699 5.673406 6.060647 8.188947 8.463980 5.559744 5.954636 10.266119 10.040944 1.788538 0.000000 2.585785 3.925223 2.206345 5.841601 4.351077 6.675965 3.913234 8.149313 2.774427 1.102628 3.513299 2.785305 9.131449 6.430481 6.069361 3.907580 4.448723 6.399273 6.745548 4.193608 4.702942 8.578805 8.309650 1.792040 1.794656 0.000000 4.066942 2.776165 2.200580 7.630083 6.410176 8.949100 5.111440 10.195823 2.766365 2.800581 1.103666 3.517791 11.504513 7.819849 7.608248 6.452692 6.702414 8.987871 9.169513 5.010571 5.328388 10.335353 10.175161 2.597123 3.144919 3.814512 0.000000 4.593070 3.920585 2.182539 8.401463 7.018575 9.587803 5.907115 10.953303 3.475700 2.788400 1.105215 2.786621 12.158121 8.588251 8.584424 7.041004 7.046630 9.611152 9.616967 6.097911 6.102513 11.094423 11.089773 3.141894 2.569028 3.801588 1.794186 0.000000 4.069021 2.766736 2.200557 7.634092 6.415345 8.955964 5.111559 10.202165 2.763218 3.517614 1.103613 2.802419 11.512698 7.617386 7.815500 6.700446 6.469214 9.169870 9.003594 5.316023 5.017956 10.186781 10.334430 3.814221 3.803001 4.374149 1.779695 1.794311 0.000000 2.593244 3.918441 2.206355 5.852380 4.364969 6.691990 3.916842 8.163768 2.772292 2.785458 3.513251 1.102659 9.148959 6.072531 6.442124 4.472150 3.920566 6.764566 6.416769 4.709296 4.183998 8.321190 8.592228 3.806571 3.132889 2.572721 4.374187 3.800418 3.815611 0.000000 3.918033 4.458183 2.188218 7.519423 6.028798 8.439831 5.346343 9.904925 3.480494 2.781384 2.785595 1.105543 10.922281 7.715899 8.006435 6.074277 5.685781 8.476096 8.205286 5.957163 5.556132 10.052886 10.275172 3.798701 2.561852 3.131815 3.802636 2.567735 3.148608 1.794607 0.000000 3.291620 3.505452 2.210724 6.653979 5.314947 7.713560 4.458444 9.068312 2.780835 3.517129 2.797290 1.105282 10.197140 6.620447 7.183965 5.677483 4.944942 7.971917 7.470782 5.167335 4.342711 9.041695 9.460002 4.383996 3.798704 3.806705 3.815041 3.138531 2.598741 1.792199 1.788608 0.000000 8.515052 9.967270 10.932609 4.777202 6.089699 3.537525 7.322015 2.203410 9.752434 10.984839 12.247576 11.001026 1.105266 4.935024 4.932240 6.265766 6.267079 3.816360 3.817319 7.487039 7.489627 2.530326 2.528390 11.118318 11.925342 10.152626 12.381364 13.107197 12.389517 10.169777 11.939841 11.146708 0.000000 7.691487 9.394847 10.041680 4.279689 5.303686 2.839310 6.684585 2.197478 9.005152 9.884583 11.435010 10.128638 1.106327 4.809913 4.468078 5.197812 5.493619 2.612628 3.160338 6.863270 7.092324 3.107800 2.548515 10.019954 10.764964 8.971470 11.571953 12.215617 11.717189 9.242279 10.990530 10.432476 1.786991 0.000000 7.695602 9.399190 10.047154 4.281254 5.307303 2.841931 6.687046 2.197723 9.009735 10.116045 11.442430 9.906477 1.106304 4.468458 4.810252 5.499401 5.201413 3.165007 2.615030 7.093529 6.864953 2.546843 3.107938 10.408136 10.980119 9.226404 11.716484 12.222905 11.588946 8.992919 10.785300 10.055472 1.786995 1.785450 0.000000 C11H22O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,10,11,12,8,6,4,5,7,9,3,2,1/E:(2,3,4)/CRV:10.3,12.1/rA:35OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s3;s3;s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2923190 0.2047576 0.1977197 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= 7503 NPrTT= 36924 LenC2= 6499 LenP2D= 20942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.30D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.656121552817 -581.795079165563 -0.138957612745 -581.894640401533 -0.099561235970 -581.064144633586 0.830495767947 -581.974603239627 -0.910458606041 -582.047844031179 -0.073240791552 -582.055332199545 -0.007488168365 -582.055868137991 -0.000535938447 -582.055902747197 -0.000034609205 -582.055991045382 -0.000088298185 -582.055990872879 0.000000172503 -582.055991201340 -0.000000328461 -582.055991285231 -0.000000083891 -582.055991300936 -0.000000015705 -582.055991301973 -0.000000001037 -582.055991301997 -0.000000000024 -582.055991302000 -0.000000000003 -582.055991302 17 5.789942683829e+02 -2.962514229393e+03 9.978117588971e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 402653184 MDV= 286633428 LenX= 286633428 LenY= 286602711 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597703. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.23D+02 3.80D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 3.30D+01 1.39D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 6.23D-02 3.85D-02. 104 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 1.59D-05 4.25D-04. 42 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 8.58D-10 3.54D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 4.67D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 464 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.306 1.227 116.343 -0.024 -0.018 104.336 200.732 5.961 208.222 -0.069 -0.129 170.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1356.600S Sat Jun 3 01:15:39 2017 -18.79697 -18.75261 -10.01661 -9.94886 -9.92761 -9.89755 -9.89598 -9.89065 -9.89057 -9.88596 -9.88582 -9.88100 -9.87888 -0.99865 -0.92063 -0.74674 -0.73122 -0.69790 -0.64753 -0.61817 -0.61375 -0.59046 -0.54699 -0.52566 -0.51618 -0.48122 -0.44079 -0.42907 -0.41557 -0.40582 -0.39596 -0.38453 -0.37671 -0.37386 -0.35739 -0.35483 -0.35243 -0.33923 -0.33052 -0.32134 -0.31741 -0.31413 -0.31122 -0.29613 -0.29016 -0.28689 -0.28678 -0.28331 -0.27749 -0.27612 -0.24897 -0.21625 -0.03933 0.05035 0.07759 0.08585 0.09599 0.10041 0.10875 0.11752 0.12374 0.12408 0.13816 0.13993 0.14008 0.14997 0.15342 0.16292 0.16366 0.17071 0.17325 0.17590 0.17720 0.17800 0.18307 0.19107 0.19186 0.20825 0.21099 0.21358 0.21683 0.22266 0.24033 0.24102 0.24431 0.25629 0.25779 0.26966 0.27041 0.27697 0.28283 0.28945 0.29286 0.30181 0.31403 0.32020 0.32317 0.33378 0.34304 0.35125 0.36019 0.36616 0.37920 0.38392 0.39137 0.40903 0.41713 0.43618 0.45211 0.46026 0.47988 0.49330 0.49561 0.50420 0.50817 0.53172 0.54763 0.57217 0.58399 0.65220 0.67717 0.73257 0.76972 0.79160 0.84126 0.84259 0.85520 0.89735 0.90372 0.93851 0.95053 0.95725 0.97288 0.98549 0.99231 0.99539 1.01191 1.04054 1.05441 1.07194 1.08283 1.08703 1.08895 1.10987 1.13862 1.13963 1.14674 1.15482 1.15708 1.16279 1.18200 1.18698 1.21643 1.23441 1.28399 1.31930 1.33942 1.37078 1.49106 1.66828 1.77488 22.41695 22.48027 22.54987 22.57705 22.59901 22.62927 22.63942 22.64464 22.66642 22.67624 22.68797 41.51741 41.56352 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 O 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 H H H H H H -0.277163 -0.232263 0.149905 -0.364187 -0.390953 -0.349183 -0.275237 -0.355065 0.233587 -0.698688 -0.693146 -0.698654 -0.694188 0.191097 0.191062 0.209102 0.209130 0.189788 0.189850 0.223246 0.223015 0.195818 0.195792 0.216611 0.211960 0.238359 0.225913 0.203564 0.226474 0.238052 0.212258 0.216838 0.216937 0.210154 0.210215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.277163 -0.232263 0.149905 0.017971 0.027278 0.030455 0.171024 0.036545 0.233587 -0.031759 -0.037194 -0.031506 -0.056882 0.00000 -4.93321797e-01 -6.90549635e-01 3.76657188e-03 1.61306149e+02 1.22665429e+00 1.16342611e+02 -2.36364442e-02 -1.77527285e-02 1.04335735e+02 -15.6429 -2.4220 -0.0007 -0.0005 -0.0001 3.2904 23.5632 31.7276 45.8214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7133 31.6285 45.5994 47.5135 72.7635 104.3741 125.6661 135.2897 149.0783 169.9315 188.5335 229.3116 231.2503 232.9369 252.6618 271.3051 299.7796 339.4601 349.4559 366.5336 422.4833 437.1516 523.1220 566.2500 719.4651 725.1919 746.3633 771.5671 793.4638 850.8803 883.0222 888.6989 926.9237 931.7085 939.7153 951.9843 985.8122 1011.9509 1024.8992 1025.5098 1050.0859 1071.1189 1083.8078 1102.8028 1127.1250 1149.4601 1195.5727 1207.5244 1228.4348 1237.8414 1243.2662 1264.7002 1271.8972 1290.4698 1292.7381 1293.0433 1339.3742 1357.6585 1371.1501 1371.7383 1379.8245 1392.0840 1403.4566 1452.3821 1463.9513 1464.7244 1466.4116 1468.2639 1470.9438 1472.8578 1476.9587 1478.1853 1478.3640 1485.2505 1490.1725 1497.5748 1621.2107 2956.4536 2960.9219 2970.7818 2974.5751 2982.6746 2984.0996 2989.8271 2991.1488 2993.0414 2999.8992 3009.3210 3031.5100 3045.1670 3070.6995 3073.6073 3074.0052 3075.3575 3078.3649 3089.5143 3095.2441 3100.2612 3103.7363 2.8782 2.8002 2.4372 3.7957 3.2921 1.6913 3.5284 2.3047 2.0356 1.0544 4.3713 1.1531 1.2101 2.2833 1.1586 2.4244 3.2294 3.0984 2.9497 2.3362 3.3089 2.9578 4.1492 3.2964 6.6699 1.0694 1.0954 5.4906 1.1542 3.4943 1.1971 1.9418 4.0144 1.7348 1.6938 1.1999 1.1438 3.7752 1.4193 1.4805 3.0475 2.6893 2.1674 4.0087 2.7922 1.4728 1.5234 2.8677 2.7671 1.3359 1.2858 3.0677 1.1146 1.0838 1.3197 1.1155 1.4183 1.6311 1.1842 1.4607 1.2507 1.2183 1.2161 1.0492 1.0526 1.0734 1.0707 1.0464 1.0759 1.0504 1.0629 1.0428 1.0648 1.0792 1.0942 1.0691 10.6778 1.0590 1.0590 1.0591 1.0366 1.0348 1.0353 1.0594 1.0362 1.0979 1.0567 1.1015 1.1037 1.1046 1.1015 1.1064 1.0993 1.1010 1.0998 1.0998 1.1002 1.0999 1.0995 0.0007 0.0017 0.0030 0.0050 0.0103 0.0109 0.0328 0.0249 0.0267 0.0179 0.0915 0.0357 0.0381 0.0730 0.0436 0.1051 0.1710 0.2104 0.2122 0.1849 0.3480 0.3330 0.6690 0.6227 2.0342 0.3314 0.3595 1.9258 0.4282 1.4906 0.5499 0.9036 2.0322 0.8873 0.8813 0.6407 0.6549 2.2778 0.8784 0.9174 1.9799 1.8179 1.5000 2.8725 2.0900 1.1465 1.2829 2.4636 2.4603 1.2061 1.1710 2.8910 1.0623 1.0634 1.2994 1.0988 1.4991 1.7713 1.3117 1.6194 1.4030 1.3910 1.4113 1.3040 1.3291 1.3568 1.3565 1.3291 1.3715 1.3425 1.3661 1.3425 1.3711 1.4027 1.4316 1.4127 16.5353 5.4535 5.4703 5.5069 5.4038 5.4239 5.4317 5.5793 5.4625 5.7950 5.6029 5.8772 5.9761 6.0348 6.1197 6.1580 6.1204 6.1350 6.1404 6.1850 6.2103 6.2286 6.2403 0.0150 0.0601 0.7662 0.3519 0.0351 0.9238 0.9115 0.0480 1.1301 0.1961 1.0898 0.3253 0.6732 0.3868 0.1030 3.7752 8.0994 5.1344 0.0913 0.3232 8.8089 0.7280 2.0751 0.6378 2.3851 12.5557 0.0655 5.1819 1.6502 13.4713 1.1199 6.8023 13.8215 2.8253 2.3505 0.0211 0.1363 0.2600 2.6181 27.3016 11.7031 36.6095 43.4505 408.3870 1.9351 1.4328 0.0461 6.1892 11.3274 9.2834 0.0143 18.1009 0.0403 0.1338 1.5663 0.8207 0.5856 0.2047 17.7043 5.5787 19.9763 11.8270 15.9996 0.0331 0.0281 0.0596 0.1282 0.0053 1.4949 13.9168 7.3200 12.3952 6.9412 5.4757 25.6331 35.8696 183.0331 0.0433 7.8982 88.0338 34.9385 34.5948 16.2175 18.3277 31.3710 0.3312 47.0114 0.5027 28.9435 21.7790 36.2761 101.5861 53.5562 40.3746 24.6225 52.7789 16.9070 18.3826 48.5698 8 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 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 0.03 -0.12 -0.08 0.03 0.00 0.00 -0.21 0.12 0.08 0.02 0.00 0.00 -0.16 -0.03 -0.08 0.13 0.03 0.07 0.13 0.02 0.07 0.01 -0.02 -0.07 0.01 0.03 0.07 -0.09 -0.04 -0.07 -0.09 0.01 0.08 0.22 -0.01 -0.08 0.22 -0.04 -0.07 0.02 0.04 0.07 0.02 -0.22 -0.14 -0.01 -0.11 -0.07 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