Gaussian 09 GINC-KIMIK2032 CBGUSER 000249723 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:7,17,5,16,4,10,11,13,14,15,6,8,12,9,3,2,1/E:(6,7)(8,9)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.1/rA:35OOO1CCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s3s8;s8;s8;s2;s10s12;s11s12;s2;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23015.inp" -scrdir="/scratch/" chk=000249723.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000249723 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 6 9 12 15 9 5 6 18 19 7 20 21 22 23 24 25 26 9 10 11 13 27 14 28 13 14 29 30 16 31 32 17 33 34 35 1.4683 1.3804 1.367 1.4662 1.2127 1.5335 1.5241 1.1086 1.1086 1.5264 1.1084 1.1084 1.1031 1.103 1.0962 1.0962 1.0962 1.4725 1.4127 1.4025 1.3851 1.0954 1.3954 1.0949 1.4148 1.4036 1.0882 1.084 1.4972 1.1055 1.1054 1.3296 1.0956 1.0821 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 5 5 5 6 6 18 4 4 4 7 7 20 1 1 1 4 4 22 5 5 5 24 24 25 9 9 10 1 1 3 8 8 13 8 8 14 2 2 13 10 10 12 11 11 12 2 2 2 16 16 31 15 15 17 16 16 34 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 9 15 6 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 10 11 11 3 8 8 13 27 27 14 28 28 13 14 14 12 29 29 12 30 30 16 31 32 31 32 32 17 33 33 34 35 35 116.4103 118.4698 110.8692 110.5634 110.5639 109.7504 109.7497 105.1948 111.4579 109.9689 109.9709 109.686 109.6862 105.9202 103.3899 107.8809 107.7947 113.7789 113.7813 109.7055 111.1301 111.6907 111.6897 107.3627 107.3623 107.3683 118.0931 121.7575 120.1494 120.699 110.8649 128.4361 120.2764 119.1029 120.6206 120.5625 119.3668 120.0707 112.6428 125.4514 121.9058 118.6891 121.8865 119.4244 118.4168 119.7921 121.7911 103.2156 108.4355 108.4351 112.7457 112.7482 110.8226 122.9623 114.0603 122.9774 122.8462 124.3352 112.8186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 15 15 12 12 12 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 10 10 11 11 9 9 11 11 9 9 10 10 8 8 27 27 8 8 28 28 2 2 14 14 2 2 13 13 2 2 31 31 32 32 15 15 33 33 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 6 6 6 9 9 12 12 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 4 22 23 3 8 13 14 16 31 32 7 20 21 7 20 21 7 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 1 3 1 3 13 27 13 27 14 28 14 28 12 29 12 29 12 30 12 30 10 29 10 29 11 30 11 30 17 33 17 33 17 33 34 35 34 35 179.2933 58.4754 -59.9264 -0.0337 179.965 -179.9526 0.0549 179.9942 -60.209 60.1947 -179.9937 58.1407 -58.1266 58.0492 -63.8164 179.9164 -58.0373 -179.9029 63.8298 179.9066 -63.3635 63.2787 -57.6624 59.0676 -174.2903 57.4754 174.2054 -59.1525 179.9948 60.1248 -60.1365 -57.976 -177.846 61.8927 57.963 -61.907 177.8317 179.9615 -0.04 -0.0441 179.9544 179.9829 -0.0187 -0.0116 179.9868 -179.9845 0.0154 0.0098 -179.9904 -0.0029 179.9969 179.9986 -0.0015 0.0066 -179.9877 -179.9933 0.0124 -179.9729 0.0273 0.0199 -179.9799 179.9702 -0.0357 -0.0217 179.9725 -179.9953 0.0162 63.217 -116.7716 -63.2068 116.8046 -179.9884 -0.0061 -0.0009 179.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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= 9591 NPrTT= 48616 LenC2= 7763 LenP2D= 24740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.28D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00260 0.00324 0.00420 0.00476 0.00827 0.00957 0.01719 0.01748 0.01846 0.01961 0.01992 0.02053 0.02079 0.02096 0.02101 0.02113 0.02143 0.02164 0.02996 0.03020 0.03549 0.03630 0.04768 0.04840 0.05151 0.05512 0.05562 0.05651 0.06434 0.06667 0.07302 0.08126 0.08369 0.10827 0.11216 0.12059 0.12167 0.13225 0.13493 0.13674 0.15820 0.15999 0.15999 0.16001 0.16007 0.16020 0.16045 0.16114 0.16413 0.20828 0.21566 0.21938 0.22031 0.22127 0.23055 0.23439 0.23631 0.24508 0.24973 0.25275 0.25822 0.28625 0.29680 0.30430 0.31639 0.32449 0.32685 0.32750 0.32767 0.32779 0.33054 0.33190 0.33271 0.33394 0.33745 0.34057 0.34102 0.34146 0.34186 0.34248 0.34346 0.34757 0.35073 0.35628 0.35800 0.36145 0.37282 0.40448 0.41484 0.42404 0.44054 0.45236 0.47115 0.47768 0.54041 0.59363 0.77735 3.30239 RFO step: Lambda=-9.86573479D-09. 1 2 3 0.00126610 0.00000139 0.00000000 0.00000095 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.81720 2.64898 2.64024 2.78856 2.37825 2.92442 2.88903 2.09240 2.09228 2.91726 2.09548 2.09562 2.09060 2.09007 2.08847 2.09019 2.09046 2.80726 2.68918 2.67776 2.64823 2.06877 2.66322 2.06643 2.68389 2.68339 2.06708 2.06656 2.85938 2.09743 2.09751 2.55918 2.07388 2.06842 2.07385 2.01999 2.06151 1.95025 1.91527 1.91581 1.90782 1.90598 1.86679 1.96078 1.91052 1.91032 1.91199 1.91091 1.85639 1.86973 1.89352 1.89581 1.95857 1.95979 1.88464 1.94360 1.93637 1.93767 1.88237 1.88187 1.87937 2.06509 2.13760 2.08049 2.13685 1.95901 2.18732 2.10471 2.06867 2.10981 2.10767 2.07768 2.09784 2.01091 2.17290 2.09938 2.09046 2.12212 2.07061 2.08367 2.08368 2.11584 1.85847 1.91111 1.91044 1.94579 1.94583 1.89182 2.17575 1.99828 2.10915 2.11220 2.13662 2.03436 -3.07946 1.08577 -0.95874 0.00131 -3.14133 -3.13885 0.00251 3.14045 -1.03679 1.03482 -3.12818 1.02682 -1.00150 1.03584 -1.09234 -3.12066 -1.01096 -3.13915 1.11571 -3.13350 -1.05708 1.06974 -1.01003 1.06639 -3.08998 1.02679 3.10320 -1.05316 3.14121 1.04433 -1.04484 -1.01462 -3.11151 1.08252 1.01487 -1.08201 3.11201 -3.12976 0.01075 0.01258 -3.13010 -3.14154 0.00028 -0.00066 3.14116 3.14040 -0.00072 -0.00044 -3.14156 0.00093 -3.14095 -3.14089 0.00042 0.00125 -3.14028 -3.14082 0.00084 3.14126 -0.00006 -0.00011 -3.14143 3.14087 -0.00079 -0.00097 3.14055 3.13858 -0.00377 1.05506 -2.08729 -1.06188 2.07897 3.14088 -0.00046 0.00008 -3.14126 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -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 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00001 -0.00007 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00007 -0.00002 -0.00009 0.00009 0.00003 0.00005 -0.00006 0.00007 -0.00001 0.00000 -0.00006 0.00006 -0.00070 -0.00073 -0.00069 0.00000 -0.00014 -0.00009 0.00003 0.00015 0.00021 0.00020 -0.00035 -0.00031 -0.00032 -0.00035 -0.00031 -0.00032 -0.00037 -0.00034 -0.00035 -0.00024 -0.00020 -0.00028 -0.00022 -0.00017 -0.00026 -0.00022 -0.00017 -0.00026 -0.00008 -0.00009 -0.00007 -0.00008 -0.00009 -0.00006 -0.00011 -0.00012 -0.00010 -0.00033 -0.00048 -0.00041 -0.00055 -0.00004 -0.00003 0.00003 0.00003 0.00013 0.00003 0.00006 -0.00004 -0.00004 -0.00002 -0.00005 -0.00002 -0.00013 -0.00013 -0.00003 -0.00003 0.00009 0.00006 -0.00003 -0.00005 -0.00001 -0.00001 0.00012 0.00011 -0.00218 -0.00235 -0.00216 -0.00233 -0.00231 -0.00247 -0.00023 -0.00023 -0.00005 -0.00005 2.81717 2.64918 2.64023 2.78863 2.37823 2.92441 2.88907 2.09240 2.09228 2.91729 2.09548 2.09562 2.09060 2.09008 2.08846 2.09019 2.09045 2.80721 2.68919 2.67775 2.64822 2.06877 2.66321 2.06643 2.68388 2.68340 2.06709 2.06656 2.85937 2.09740 2.09751 2.55918 2.07387 2.06841 2.07385 2.01994 2.06142 1.95027 1.91529 1.91580 1.90780 1.90596 1.86681 1.96079 1.91055 1.91033 1.91194 1.91092 1.85639 1.86976 1.89354 1.89584 1.95856 1.95977 1.88459 1.94361 1.93636 1.93765 1.88237 1.88189 1.87936 2.06508 2.13762 2.08048 2.13679 1.95901 2.18739 2.10471 2.06867 2.10981 2.10766 2.07771 2.09782 2.01091 2.17293 2.09935 2.09048 2.12211 2.07060 2.08370 2.08364 2.11585 1.85841 1.91109 1.91036 1.94588 1.94586 1.89187 2.17570 1.99835 2.10914 2.11219 2.13657 2.03442 -3.08016 1.08504 -0.95943 0.00131 -3.14147 -3.13894 0.00254 3.14060 -1.03658 1.03502 -3.12853 1.02651 -1.00183 1.03550 -1.09265 -3.12099 -1.01134 -3.13948 1.11536 -3.13374 -1.05728 1.06946 -1.01025 1.06621 -3.09024 1.02657 3.10303 -1.05342 3.14113 1.04423 -1.04491 -1.01470 -3.11159 1.08245 1.01476 -1.08213 3.11191 -3.13009 0.01027 0.01217 -3.13065 -3.14158 0.00025 -0.00063 3.14119 3.14054 -0.00069 -0.00038 3.14158 0.00089 -3.14096 -3.14094 0.00039 0.00112 -3.14041 -3.14085 0.00081 3.14134 0.00000 -0.00014 -3.14148 3.14086 -0.00081 -0.00086 3.14067 3.13640 -0.00611 1.05290 -2.08961 -1.06418 2.07649 3.14064 -0.00070 0.00002 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.008539 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.231835e-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 R35 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 6 9 12 15 9 5 6 18 19 7 20 21 22 23 24 25 26 9 10 11 13 27 14 28 13 14 29 30 16 31 32 17 33 34 35 1.4908 1.4018 1.3972 1.4756 1.2585 1.5475 1.5288 1.1072 1.1072 1.5437 1.1089 1.109 1.1063 1.106 1.1052 1.1061 1.1062 1.4855 1.4231 1.417 1.4014 1.0947 1.4093 1.0935 1.4203 1.42 1.0938 1.0936 1.5131 1.1099 1.11 1.3543 1.0974 1.0946 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 5 5 5 6 6 18 4 4 4 7 7 20 1 1 1 4 4 22 5 5 5 24 24 25 9 9 10 1 1 3 8 8 13 8 8 14 2 2 13 10 10 12 11 11 12 2 2 2 16 16 31 15 15 17 16 16 34 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 9 15 6 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 10 11 11 3 8 8 13 27 27 14 28 28 13 14 14 12 29 29 12 30 30 16 31 32 31 32 32 17 33 33 34 35 35 115.7367 118.1159 111.7413 109.7368 109.768 109.3098 109.2047 106.9589 112.3441 109.4648 109.4533 109.5488 109.4872 106.3636 107.1275 108.4905 108.6222 112.2177 112.2875 107.9819 111.3601 110.9456 111.0204 107.8516 107.8233 107.68 118.3211 122.4756 119.2033 122.4325 112.2431 125.3244 120.591 118.5258 120.8832 120.7605 119.0421 120.1974 115.2166 124.4978 120.2856 119.7743 121.5885 118.6372 119.3853 119.386 121.2286 106.4826 109.4988 109.4604 111.4856 111.4881 108.3934 124.6615 114.4933 120.8452 121.02 122.4196 116.5605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 15 15 12 12 12 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 10 10 11 11 9 9 11 11 9 9 10 10 8 8 27 27 8 8 28 28 2 2 14 14 2 2 13 13 2 2 31 31 32 32 15 15 33 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 6 6 6 9 9 12 12 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 4 22 23 3 8 13 14 16 31 32 7 20 21 7 20 21 7 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 1 3 1 3 13 27 13 27 14 28 14 28 12 29 12 29 12 30 12 30 10 29 10 29 11 30 11 30 17 33 17 33 17 33 34 35 34 -176.44 62.2099 -54.9317 0.0749 -179.9851 -179.8429 0.1437 179.9345 -59.4034 59.2907 -179.2315 58.8325 -57.3819 59.3495 -62.5865 -178.8009 -57.9239 -179.86 63.9256 -179.5363 -60.5663 61.2916 -57.8707 61.0994 -177.0427 58.8305 177.8005 -60.3415 179.9782 59.8355 -59.8647 -58.1336 -178.2762 62.0236 58.1479 -61.9947 178.305 -179.3219 0.616 0.7206 -179.3415 -179.9968 0.0162 -0.0378 179.9751 179.9317 -0.0412 -0.0254 180.0017 0.0534 -179.9629 -179.9598 0.0238 0.0716 -179.9247 -179.9558 0.0479 179.9808 -0.0034 -0.0064 -179.9905 179.9584 -0.0454 -0.0558 179.9405 179.8272 -0.2158 60.4503 -119.5927 -60.8411 119.116 179.959 -0.0266 0.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:7,17,5,16,4,10,11,13,14,15,6,8,12,9,3,2,1/E:(6,7)(8,9)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.1/rA:35OOO1CCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s3s8;s8;s8;s2;s10s12;s11s12;s2;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.291428 0.000000 2.255074 6.389740 0.000000 2.348461 8.403953 4.138036 0.000000 3.741303 9.919613 5.135179 1.533532 0.000000 1.468340 7.745397 2.666549 1.524066 2.517874 0.000000 4.875937 10.753849 6.541638 2.528646 1.526360 3.877412 0.000000 2.349759 4.137744 2.420518 4.674968 6.090815 3.712728 7.186760 0.000000 1.380369 5.607700 1.212721 3.650048 4.915855 2.421675 6.169104 1.472453 0.000000 3.653102 3.595166 2.906714 6.001405 7.355873 4.889402 8.527673 1.412682 2.474440 0.000000 2.704007 3.696212 3.657626 4.708645 6.228600 4.170590 7.076492 1.402480 2.511750 2.439840 0.000000 4.934709 1.367000 5.075925 7.087448 8.592219 6.383606 9.480304 2.776603 4.248608 2.408644 2.404424 0.000000 4.775980 2.315025 4.289915 7.090670 8.517161 6.118149 9.588194 2.426377 3.753743 1.385123 2.815476 1.414760 0.000000 4.099311 2.462601 4.844818 6.034770 7.565148 5.565302 8.320174 2.429884 3.788763 2.821615 1.395410 1.403568 2.463847 0.000000 6.979715 1.466194 7.462486 8.877129 10.410638 8.447074 11.066646 5.083889 6.538478 4.838855 4.276641 2.435012 3.680641 2.883688 0.000000 8.400441 2.322730 8.694096 10.354240 11.887136 9.868492 12.562231 6.384640 7.855784 5.917612 5.709906 3.622677 4.613721 4.331602 1.497210 0.000000 9.453287 3.605400 9.912504 11.281836 12.813141 10.918543 13.377568 7.556720 9.017587 7.191385 6.749429 4.841308 5.915615 5.354026 2.485112 1.329621 0.000000 2.558605 8.181417 4.513431 1.108591 2.185168 2.166481 2.773368 4.695425 3.871377 6.052180 4.537156 6.908141 7.039287 5.784736 8.556332 10.038217 10.912664 0.000000 2.556991 8.180445 4.523949 1.108596 2.185178 2.166475 2.773283 4.698202 3.877008 6.058529 4.532819 6.907725 7.043664 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8.193297 6.277947 8.871628 3.441446 4.708984 3.925802 2.166697 2.196007 3.461155 1.093575 2.595843 4.100000 4.913909 6.325157 6.366000 8.620360 8.650919 6.780614 6.808573 9.963787 8.709131 8.679722 5.020249 2.495950 4.353323 0.000000 6.914358 2.121978 7.561467 8.835242 10.377866 8.389334 11.056721 5.157977 6.571505 5.097425 4.188618 2.751982 4.074479 2.842051 1.109910 2.179831 2.899651 8.606896 8.447302 10.859250 10.733754 8.928920 8.763715 12.148569 10.794240 10.920902 6.107810 4.723216 4.504622 2.348883 0.000000 6.917056 2.121524 7.555791 8.859894 10.398225 8.391206 11.097282 5.156043 6.569259 5.094476 4.188088 2.750609 4.071788 2.841886 1.109955 2.179897 2.902070 8.454740 8.668777 10.722694 10.891822 8.739968 8.938019 12.184903 10.991283 10.823854 6.104247 4.723555 4.501590 2.350291 1.800377 0.000000 8.841120 2.422822 8.834046 11.047111 12.572414 10.315822 13.442564 6.642058 8.122094 5.969296 6.129672 3.819567 4.586800 4.787499 2.206993 1.097448 2.135989 10.831253 10.828965 12.896923 12.892106 10.650714 10.638509 14.509514 13.309299 13.315400 6.714063 6.955774 4.320481 4.737004 2.953232 2.950761 0.000000 10.619239 4.521694 10.970895 12.620485 14.167701 12.109778 14.846505 8.637085 10.116307 8.196169 7.840368 5.845370 6.870086 6.431192 3.533544 2.135386 1.094562 12.292087 12.310210 14.557895 14.573128 12.511263 12.518562 15.942992 14.629293 14.615144 9.040576 8.454585 6.748998 5.987103 3.924246 3.925634 2.481015 0.000000 9.570776 4.207550 10.283917 11.371302 12.912245 11.042313 13.457147 7.859493 9.286851 7.720566 6.834930 5.279724 6.547840 5.461654 2.821162 2.152194 1.097434 10.976107 11.012732 13.350530 13.382569 11.504727 11.528970 14.561244 13.200818 13.169053 8.695175 7.258327 6.728703 4.768294 2.921409 2.926183 3.125414 1.864578 0.000000 1.1204726 0.1312010 0.1179035 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= 195 195 195 195 195 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 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 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= 9591 NPrTT= 48616 LenC2= 7658 LenP2D= 24411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.63D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.578467320617 -768.614514926648 -0.036047606031 -768.815554738352 -0.201039811705 -768.017514857603 0.798039880750 -768.843811595192 -0.826296737590 -768.926619618798 -0.082808023606 -768.927986162670 -0.001366543872 -768.928110741702 -0.000124579032 -768.928131676599 -0.000020934898 -768.928134366813 -0.000002690213 -768.928088272920 0.000046093893 -768.928088350749 -0.000000077829 -768.928088418400 -0.000000067651 -768.928088485244 -0.000000066844 -768.928088494254 -0.000000009010 -768.928088494801 -0.000000000547 -768.928088494862 -0.000000000061 -768.928088494874 -0.000000000012 -768.928088495 18 7.659374257784e+02 -3.991836356455e+03 1.357793151888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.23350795e-01 1.42842974e+00 -2.07256731e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003926024 0.015992183 -0.002284565 0.012770975 0.001590480 -0.000512034 -0.018550250 -0.067112485 0.009715598 -0.003282590 -0.001777815 0.000225085 -0.002008148 -0.001328355 0.000289370 0.005136119 0.007010249 -0.000936338 -0.006132913 0.002180112 -0.000169797 -0.003692446 -0.006679453 0.001016362 0.018775569 0.048215567 -0.007133085 -0.005267644 -0.010139030 0.001508977 -0.008017978 0.009118934 -0.001075859 0.000502312 -0.012194178 0.001710353 -0.000814162 0.000790359 -0.000075792 0.001426456 0.003110630 -0.000436789 -0.003401434 -0.009250377 0.001348354 -0.008968457 -0.008244464 0.001337975 0.021848005 0.012323126 -0.002255533 -0.001089151 -0.002423670 0.001443823 -0.001223155 -0.002669520 -0.000733800 0.000572010 -0.000008105 0.000606929 0.000480208 -0.000176445 -0.000660213 -0.004666218 -0.000885853 0.000312540 -0.004768158 -0.000971238 0.000096304 -0.006400374 0.000495610 0.000088063 0.002402782 0.001839941 -0.005808176 0.002639716 0.003235637 0.005064883 -0.001238317 0.000611650 -0.000074886 0.000479775 -0.001655025 0.000214357 0.003337557 -0.001183672 0.000079446 0.002347361 0.005838709 -0.000864242 0.000040635 0.004608693 -0.000708909 0.000016202 0.004588648 -0.000573625 0.001831477 0.000273561 -0.000079961 0.008869690 -0.005608185 0.000558955 -0.007881477 0.010483781 -0.001233771 0.067112485 0.009866972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.939248511398 -768.939310876739 -0.000062365342 -768.939281864291 0.000029012448 -768.939279849447 0.000002014845 -768.939282214331 -0.000002364884 -768.939282218564 -0.000000004233 -768.939282247109 -0.000000028544 -768.939282247706 -0.000000000597 -768.939282247895 -0.000000000189 -768.939282247941 -0.000000000046 -768.939282248 10 7.650976191606e+02 -3.956958014163e+03 1.340843544902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805615 -18.796279 -18.748696 -10.019230 -9.978768 -9.971146 -9.947904 -9.921348 -9.920772 -9.919135 -9.917469 -9.915484 -9.911851 -9.906682 -9.898390 -9.896916 -9.885383 -0.995920 -0.982788 -0.918156 -0.788427 -0.735371 -0.726439 -0.695160 -0.689268 -0.662495 -0.636582 -0.588829 -0.566361 -0.552069 -0.524487 -0.518681 -0.506832 -0.491699 -0.459839 -0.437922 -0.435769 -0.433093 -0.413882 -0.402956 -0.398524 -0.392505 -0.388168 -0.382913 -0.375687 -0.365735 -0.356126 -0.346769 -0.345264 -0.330416 -0.318839 -0.317606 -0.308106 -0.296856 -0.294715 -0.287677 -0.287337 -0.283854 -0.248744 -0.240176 -0.236076 -0.219664 -0.205781 -0.076147 -0.047431 -0.039473 0.012920 0.035873 0.054286 0.082378 0.087192 0.089266 0.092890 0.108663 0.118965 0.123109 0.128313 0.139102 0.143416 0.148019 0.150783 0.151497 0.157183 0.168642 0.172899 0.174969 0.182565 0.183142 0.187538 0.188324 0.196913 0.204367 0.211824 0.220030 0.233547 0.237983 0.247938 0.250530 0.259711 0.262319 0.270575 0.274172 0.280235 0.285094 0.287060 0.298178 0.298906 0.302990 0.307402 0.322073 0.325097 0.330860 0.334619 0.341529 0.353266 0.354155 0.362443 0.364261 0.372513 0.373336 0.381376 0.391889 0.394421 0.405157 0.406684 0.420008 0.423898 0.436364 0.442468 0.453404 0.476272 0.486920 0.488226 0.493627 0.505779 0.513331 0.532366 0.535350 0.564498 0.608471 0.615357 0.621999 0.648644 0.657178 0.693002 0.710858 0.732671 0.775031 0.792319 0.805853 0.831073 0.844105 0.853088 0.855925 0.876562 0.900061 0.913994 0.919619 0.928909 0.945297 0.964114 0.975529 0.990512 1.014791 1.021011 1.034578 1.043532 1.063669 1.069060 1.079322 1.096087 1.120041 1.127644 1.130734 1.146034 1.163844 1.176702 1.183852 1.197434 1.239668 1.267015 1.287076 1.334254 1.350082 1.431372 1.480436 1.681946 1.775046 1.791866 22.273112 22.390093 22.480780 22.487174 22.548851 22.565662 22.570366 22.574419 22.633402 22.657915 22.662736 22.674876 22.715656 22.775161 41.525781 41.551631 41.566416 29.115888 29.115669 29.117207 15.956230 15.956914 15.958492 15.958951 15.956206 15.953320 15.954451 15.954384 15.954655 15.954250 15.956952 15.959138 15.957317 15.957725 2.477368 2.531428 2.804194 1.548267 1.577273 1.433471 1.679117 1.620757 1.561584 1.647965 1.664173 1.493960 1.641701 1.243923 1.276738 1.583214 1.525983 1.703246 0.996278 1.414819 1.123097 1.224571 1.297468 1.137479 1.926566 1.356650 1.253560 1.535370 1.129262 1.367506 1.562846 1.258272 1.549893 1.329937 1.189058 1.706085 1.336667 1.781710 1.455119 1.811371 1.319759 2.133634 1.153909 1.234653 2.453674 1.757483 1.907985 1.369711 1.320554 2.023820 1.967349 2.067998 1.279577 1.135307 1.037370 1.247137 1.860138 1.146933 1.230987 1.195477 1.385490 1.443865 1.515654 1.288627 1.306176 1.344309 1.725827 1.348895 0.834872 1.801031 1.648377 1.263045 1.216478 1.336915 1.229136 1.559027 1.373509 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105.849174 105.841927 105.840167 7.650976191606D+02 PT2553.700S Sat Feb 3 03:40:50 2018 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.285944 -0.266016 -0.233727 -0.367096 -0.349278 -0.270851 -0.701615 0.205485 0.176002 -0.333178 -0.336673 0.368530 -0.389218 -0.358087 -0.325140 -0.103936 -0.562703 0.207740 0.207601 0.198418 0.198330 0.225856 0.225527 0.220653 0.214498 0.214559 0.268667 0.271636 0.260893 0.253144 0.229415 0.229455 0.257066 0.229718 0.220268 0.00000 -9.97115 -9.94790 -9.92135 -9.92077 -9.91913 -9.91747 -9.91548 -9.91185 -9.90668 -9.89839 -9.89692 -9.88538 -0.99592 -0.98279 -0.91816 -0.78843 -0.73537 -0.72644 -0.69516 -0.68927 -0.66250 -0.63658 -0.58883 -0.56636 -0.55207 -0.52449 -0.51868 -0.50683 -0.49170 -0.45984 -0.43792 -0.43577 -0.43309 -0.41388 -0.40296 -0.39852 -0.39250 -0.38817 -0.38291 -0.37569 -0.36573 -0.35613 -0.34677 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85928 0.94841 0.90510 0.99875 1.15715 1.26057 0.20819 0.35496 0.46686 1.13234 0.85934 0.94547 0.90857 1.03846 1.08992 1.30040 0.25415 0.27623 0.47045 1.13253 0.85917 0.97416 0.85938 1.27278 1.07961 1.02416 0.41121 0.26195 0.38639 1.17428 0.81423 0.72586 0.61131 0.86784 0.86988 0.92912 0.07777 0.10051 0.19968 1.17430 0.81432 0.72394 0.60777 0.85251 0.87973 0.91969 0.08109 0.10856 0.18252 1.17444 0.81414 0.74844 0.61495 0.66502 0.93772 0.97295 0.01044 0.10196 0.21268 1.17426 0.81437 0.72503 0.68537 0.90962 0.87374 0.91718 0.20986 0.15236 0.22604 1.17430 0.81392 0.74974 0.47288 0.88446 0.92137 0.81824 -0.05730 -0.22993 0.23474 1.17460 0.81385 0.80302 0.23334 0.90221 0.81324 0.73629 0.06778 0.10411 0.17375 1.17441 0.81401 0.75571 0.55457 0.91964 0.95076 0.73235 0.04706 0.15596 0.22171 1.17440 0.81394 0.75227 0.58700 0.93284 0.93588 0.73293 0.08232 0.11353 0.21874 1.17449 0.81401 0.78053 0.29903 0.76686 0.96209 0.79404 -0.01905 -0.12442 0.19314 1.17434 0.81409 0.74832 0.55712 0.93547 0.91026 0.78563 0.08694 0.11709 0.24531 1.17430 0.81413 0.74546 0.52725 0.91354 0.92306 0.80519 0.00025 0.14788 0.28666 1.17439 0.81416 0.74878 0.64266 0.89434 0.73507 0.96875 0.09135 0.06505 0.18348 1.17448 0.81411 0.76433 0.45803 0.87900 0.95168 0.74434 -0.00474 0.09332 0.23480 1.17443 0.81433 0.75293 0.57928 0.93614 0.92569 0.75372 0.18413 0.15102 0.27651 0.51196 0.28169 0.51189 0.28184 0.51360 0.28894 0.51353 0.28931 0.51299 0.26528 0.51231 0.26354 0.51112 0.27023 0.51073 0.27774 0.51067 0.27808 0.51027 0.21784 0.51183 0.21969 0.51113 0.23334 0.51616 0.23722 0.51066 0.26031 0.51063 0.26029 0.50975 0.23990 0.51188 0.26153 0.51244 0.27261 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.291665 -0.275316 -0.261335 -0.370490 -0.344418 -0.252745 -0.687846 0.217573 0.177800 -0.326177 -0.343865 0.359270 -0.374559 -0.337727 -0.318014 -0.109351 -0.548193 0.206356 0.206264 0.197452 0.197161 0.221733 0.224144 0.218654 0.211536 0.211244 0.271886 0.268482 0.255536 0.246617 0.229031 0.229077 0.250356 0.226581 0.214948 0.00000 3.25701528e-01 1.45485250e+00 -1.71538887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8279 3.6979 -0.4360 3.8144 -82.9291 -101.9435 -104.7966 -0.4228 -0.5862 -0.0707 13.6273 -5.3871 -8.2402 -0.4228 -0.5862 -0.0707 30.0863 15.2662 6.4784 56.8884 39.4668 -4.2729 -7.0407 -1.2058 -2.4560 -8.6347 -9599.5981 -1281.8172 -168.9943 144.0313 83.0402 -8.5745 75.3138 147.8773 74.6730 -1935.5550 -1857.1385 -247.8915 11.0582 45.2721 -1.1416 0 -768.9392822 6.841E-9 8.873E-6 10.1315627,-4.0051972,-6.1263655,-0.3143063,-0.4358316,-0.0525836 C01 [X(C14H18O3)] 0.3257015 1.4548525 -0.1715389 @ -0.000032315 0.000008813 0.000009784 -0.000004784 -0.000006134 0.000005596 0.000005736 0.000027456 -0.000002438 -0.000000431 0.000001878 0.000002117 -0.000000808 0.000001898 -0.000007003 0.000004908 0.000014023 -0.000006825 -0.000005514 0.000001955 0.000002634 -0.000020629 -0.000008541 0.000004313 0.000039292 -0.000045569 0.000002116 0.000000797 0.000002531 0.000006839 0.000003555 0.000001312 0.000000497 -0.000006006 0.000007161 0.000006841 0.000007750 -0.000003016 0.000000662 0.000007335 0.000000618 -0.000005366 0.000009421 0.000011778 -0.000004704 -0.000006344 -0.000013229 0.000002591 0.000010284 0.000009837 -0.000001582 -0.000000564 0.000002513 -0.000005839 0.000000478 -0.000000825 0.000000297 -0.000001239 0.000004733 -0.000002133 0.000000716 0.000001997 -0.000000110 0.000003527 0.000004341 0.000000300 -0.000002039 0.000000070 0.000003788 0.000001730 0.000004287 -0.000005761 -0.000000838 0.000001820 -0.000002418 -0.000000551 -0.000000560 -0.000007370 -0.000001492 0.000000658 0.000004484 0.000001193 -0.000002070 -0.000000481 -0.000002988 0.000000542 0.000005830 0.000000135 -0.000003838 -0.000003111 -0.000005421 -0.000008058 -0.000000901 -0.000001096 -0.000004138 -0.000000683 0.000001767 0.000000719 0.000000651 -0.000005997 -0.000005082 -0.000001040 0.000000432 -0.000009877 -0.000001575 216.1479999999999 AuxInfo=1/0/N:7,17,5,16,4,10,11,13,14,15,6,8,12,9,3,2,1/E:(6,7)(8,9)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.1/rA:35OOO1CCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s3s8;s8;s8;s2;s10s12;s11s12;s2;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000249723 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:7,17,5,16,4,10,11,13,14,15,6,8,12,9,3,2,1/E:(6,7)(8,9)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.1/rA:35OOO1CCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s3s8;s8;s8;s2;s10s12;s11s12;s2;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10829.inp" -scrdir="/scratch/" chk=000249723-Freq.chk nprocshared=4 mem=7GB #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 000249723 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000044 0.093563 0.029200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.779567e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.0775629801 206 480 206 63 63 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 0 216.1479999999999 AuxInfo=1/0/N:7,17,5,16,4,10,11,13,14,15,6,8,12,9,3,2,1/E:(6,7)(8,9)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.1/rA:35OOO1CCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s3s8;s8;s8;s2;s10s12;s11s12;s2;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426561 0.000000 2.332618 6.473749 0.000000 2.429436 8.670625 4.234408 0.000000 3.827373 10.183720 5.204797 1.547534 0.000000 1.490799 7.896576 2.738513 1.528810 2.546536 0.000000 4.997016 11.110629 6.648128 2.567969 1.543748 3.924796 0.000000 2.397569 4.224863 2.439808 4.815433 6.219334 3.769187 7.376055 0.000000 1.401781 5.708144 1.258514 3.729981 4.985261 2.449977 6.280894 1.485536 0.000000 3.707585 3.674794 2.897176 6.133697 7.465295 4.943825 8.700854 1.423052 2.497541 0.000000 2.778931 3.753425 3.712574 4.920970 6.443279 4.269430 7.365895 1.417009 2.544656 2.449634 0.000000 5.043831 1.397156 5.125850 7.325839 8.824576 6.506670 9.801081 2.830873 4.315747 2.440848 2.442630 0.000000 4.850799 2.379071 4.297856 7.263469 8.670704 6.197006 9.817602 2.453308 3.793640 1.401385 2.827762 1.420256 0.000000 4.188214 2.493134 4.894988 6.275010 7.810908 5.678618 8.657242 2.456996 3.832687 2.832295 1.409316 1.419986 2.463255 0.000000 7.086652 1.475642 7.535567 9.133523 10.677549 8.577381 11.436140 5.147793 6.613953 4.903446 4.308179 2.464295 3.737229 2.899780 0.000000 8.553926 2.394590 8.835847 10.638788 12.181127 10.043850 12.948937 6.512918 7.995432 6.068256 5.782755 3.710871 4.761735 4.382296 1.513118 0.000000 9.596171 3.700837 10.059501 11.556379 13.103799 11.084767 13.762460 7.686056 9.154390 7.352180 6.819540 4.946547 6.079580 5.411736 2.540544 1.354259 0.000000 2.643039 8.500695 4.659354 1.107249 2.185902 2.163973 2.810588 4.881728 3.989263 6.247214 4.779605 7.199748 7.276251 6.063020 8.853796 10.361749 11.218053 0.000000 2.649426 8.496316 4.603586 1.107188 2.186257 2.162573 2.799780 4.863005 3.958503 6.207311 4.798346 7.193613 7.245026 6.082105 8.871223 10.373383 11.240822 1.779618 0.000000 4.136552 10.498450 5.235289 2.183608 1.108883 2.782061 2.181369 6.463657 5.164289 7.640318 6.801419 9.128188 8.887463 8.181171 11.056276 12.547937 13.505063 2.534646 3.099749 0.000000 4.134269 10.491302 5.171486 2.183513 1.108956 2.770415 2.180629 6.442402 5.130688 7.598669 6.811735 9.119082 8.854525 8.193390 11.069255 12.556284 13.524272 3.099404 2.543901 1.775471 0.000000 2.119554 8.240086 2.729832 2.200052 2.832049 1.106300 4.271866 4.098410 2.732066 5.138338 4.741747 6.854068 6.432489 6.126317 8.991671 10.431166 11.504985 2.541187 3.102336 2.612738 3.146901 0.000000 2.121036 8.225936 2.631710 2.200701 2.838716 1.106016 4.268724 4.068077 2.681017 5.082531 4.751273 6.838250 6.388964 6.135395 8.998600 10.432480 11.516654 3.103501 2.535572 3.174581 2.607794 1.789596 0.000000 5.944790 12.162073 7.400990 3.532529 2.201677 4.741932 1.105170 8.339962 7.165219 9.626977 8.411016 10.837112 10.790990 9.723049 12.521036 14.033727 14.860290 3.825040 3.817190 2.526989 2.526165 4.961698 4.961472 0.000000 5.147214 11.020150 6.922435 2.831614 2.197131 4.244886 1.106081 7.448872 6.457389 8.793639 7.328935 9.747153 9.846554 8.563602 11.273384 12.777427 13.544177 3.174835 2.610605 3.107075 2.545145 4.828068 4.477618 1.787254 0.000000 5.150768 11.028482 6.972568 2.833049 2.198184 4.254348 1.106223 7.469137 6.486171 8.831751 7.320758 9.757276 9.878143 8.553210 11.261804 12.770429 13.525967 2.623835 3.158638 2.547414 3.107359 4.498071 4.833585 1.787047 1.786153 0.000000 4.049278 4.554468 2.558881 6.398579 7.590576 5.047440 8.936919 2.170596 2.673081 1.094745 3.433574 3.440959 2.176531 3.926835 5.874705 6.937748 8.255303 6.626076 6.567436 7.680212 7.617984 5.113517 5.031855 9.786792 9.096630 9.151138 0.000000 2.413691 4.658928 4.018561 4.167543 5.714013 3.821635 6.490642 2.169817 2.761541 3.437023 1.093510 3.437691 3.921198 2.175368 4.973339 6.483203 7.393603 3.926214 3.979437 6.143238 6.177073 4.397840 4.436105 7.563680 6.416458 6.384964 4.328892 0.000000 5.837800 2.557867 4.979872 8.263622 9.631667 7.121788 10.826994 3.454545 4.679555 2.183186 3.921297 2.168581 1.093849 3.443611 4.031310 4.744180 6.097880 8.308736 8.266860 9.810624 9.766705 7.296061 7.240653 11.777982 10.871472 10.913036 2.536294 5.014792 0.000000 4.816227 2.786679 5.847296 6.646391 8.193298 6.277948 8.871628 3.441446 4.708984 3.925802 2.166697 2.196006 3.461155 1.093575 2.595842 4.100000 4.913909 6.325157 6.366000 8.620361 8.650919 6.780614 6.808573 9.963788 8.709132 8.679722 5.020248 2.495951 4.353322 0.000000 6.914357 2.121978 7.561467 8.835242 10.377867 8.389335 11.056721 5.157977 6.571505 5.097425 4.188618 2.751982 4.074479 2.842051 1.109910 2.179831 2.899651 8.606896 8.447303 10.859250 10.733754 8.928920 8.763715 12.148569 10.794240 10.920902 6.107810 4.723217 4.504622 2.348883 0.000000 6.917056 2.121525 7.555791 8.859895 10.398226 8.391206 11.097281 5.156043 6.569259 5.094477 4.188088 2.750609 4.071789 2.841886 1.109955 2.179896 2.902069 8.454740 8.668778 10.722694 10.891822 8.739968 8.938019 12.184903 10.991283 10.823854 6.104247 4.723556 4.501590 2.350290 1.800377 0.000000 8.841120 2.422822 8.834046 11.047111 12.572414 10.315822 13.442563 6.642058 8.122094 5.969295 6.129672 3.819567 4.586800 4.787499 2.206993 1.097448 2.135990 10.831253 10.828966 12.896924 12.892106 10.650714 10.638509 14.509514 13.309299 13.315400 6.714063 6.955774 4.320481 4.737003 2.953232 2.950761 0.000000 10.619239 4.521694 10.970895 12.620485 14.167701 12.109778 14.846504 8.637085 10.116307 8.196168 7.840368 5.845369 6.870086 6.431192 3.533544 2.135386 1.094562 12.292086 12.310210 14.557894 14.573127 12.511262 12.518561 15.942992 14.629293 14.615143 9.040576 8.454585 6.748998 5.987102 3.924246 3.925634 2.481015 0.000000 9.570775 4.207550 10.283917 11.371303 12.912245 11.042313 13.457146 7.859493 9.286851 7.720565 6.834930 5.279724 6.547841 5.461653 2.821162 2.152194 1.097434 10.976106 11.012732 13.350529 13.382568 11.504727 11.528969 14.561244 13.200818 13.169053 8.695175 7.258327 6.728703 4.768294 2.921409 2.926182 3.125415 1.864579 0.000000 C14H18O3 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 0 216.1479999999999 AuxInfo=1/0/N:7,17,5,16,4,10,11,13,14,15,6,8,12,9,3,2,1/E:(6,7)(8,9)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.1/rA:35OOO1CCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s3s8;s8;s8;s2;s10s12;s11s12;s2;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s13;s14;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1204727 0.1312010 0.1179035 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= 9591 NPrTT= 48616 LenC2= 7658 LenP2D= 24411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.63D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.601012857798 -768.586474749701 0.014538108097 -768.791613480325 -0.205138730624 -768.181889251789 0.609724228535 -768.890742019066 -0.708852767277 -768.936203766151 -0.045461747085 -768.939036287031 -0.002832520880 -768.939212908166 -0.000176621134 -768.939233552269 -0.000020644103 -768.939238303451 -0.000004751182 -768.939277095531 -0.000038792080 -768.939277201956 -0.000000106425 -768.939277206231 -0.000000004275 -768.939277280099 -0.000000073868 -768.939277294454 -0.000000014354 -768.939277295073 -0.000000000619 -768.939277295066 0.000000000007 -768.939277295097 -0.000000000031 -768.939277295 18 7.650975501052e+02 -3.956957812393e+03 1.340843422013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748366. 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= 21321 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= 9.01D-15 1.00D-09 XBig12= 4.69D+02 1.61D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.88D+02 3.03D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 6.36D-01 7.54D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 3.09D-04 2.09D-03. 61 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 6.45D-08 2.65D-05. 10 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 5.72D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 1.08D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 493 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.213 19.107 164.976 0.777 -1.331 87.190 405.465 46.505 329.363 2.077 -4.432 137.143 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1755.100S Sat Feb 3 03:48:30 2018 -18.80561 -18.79628 -18.74869 -10.01923 -9.97877 -9.97115 -9.94791 -9.92135 -9.92077 -9.91914 -9.91747 -9.91549 -9.91186 -9.90668 -9.89839 -9.89692 -9.88538 -0.99592 -0.98279 -0.91816 -0.78843 -0.73537 -0.72644 -0.69516 -0.68927 -0.66249 -0.63658 -0.58883 -0.56636 -0.55207 -0.52449 -0.51868 -0.50683 -0.49170 -0.45984 -0.43793 -0.43577 -0.43309 -0.41388 -0.40296 -0.39853 -0.39251 -0.38817 -0.38291 -0.37569 -0.36574 -0.35613 -0.34677 -0.34527 -0.33042 -0.31884 -0.31761 -0.30811 -0.29686 -0.29472 -0.28768 -0.28734 -0.28386 -0.24874 -0.24018 -0.23608 -0.21966 -0.20578 -0.07615 -0.04743 -0.03947 0.01292 0.03587 0.05429 0.08237 0.08719 0.08926 0.09289 0.10866 0.11897 0.12311 0.12831 0.13910 0.14342 0.14802 0.15078 0.15149 0.15718 0.16864 0.17290 0.17496 0.18256 0.18314 0.18754 0.18832 0.19691 0.20437 0.21182 0.22002 0.23355 0.23797 0.24790 0.25053 0.25971 0.26230 0.27058 0.27416 0.28023 0.28507 0.28707 0.29818 0.29890 0.30298 0.30740 0.32205 0.32510 0.33084 0.33462 0.34154 0.35326 0.35414 0.36243 0.36426 0.37251 0.37334 0.38135 0.39189 0.39444 0.40516 0.40668 0.42001 0.42389 0.43634 0.44247 0.45340 0.47627 0.48690 0.48821 0.49363 0.50578 0.51332 0.53237 0.53535 0.56450 0.60848 0.61536 0.62201 0.64866 0.65719 0.69301 0.71085 0.73267 0.77503 0.79232 0.80585 0.83108 0.84411 0.85308 0.85592 0.87656 0.90006 0.91399 0.91961 0.92890 0.94527 0.96411 0.97553 0.99051 1.01477 1.02101 1.03457 1.04349 1.06369 1.06906 1.07932 1.09608 1.12004 1.12764 1.13073 1.14601 1.16382 1.17670 1.18386 1.19742 1.23967 1.26701 1.28706 1.33425 1.35008 1.43137 1.48043 1.68194 1.77504 1.79188 22.27311 22.39009 22.48078 22.48717 22.54885 22.56566 22.57036 22.57441 22.63340 22.65791 22.66273 22.67487 22.71565 22.77516 41.52578 41.55163 41.56642 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.291657 -0.275313 -0.261325 -0.370579 -0.344449 -0.252680 -0.687810 0.217547 0.177738 -0.326259 -0.343724 0.359301 -0.374532 -0.337795 -0.318056 -0.109316 -0.548247 0.206371 0.206284 0.197467 0.197172 0.221727 0.224141 0.218651 0.211534 0.211241 0.271913 0.268437 0.255531 0.246637 0.229057 0.229081 0.250354 0.226589 0.214968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.291657 -0.275313 -0.261325 0.042076 0.050190 0.193187 -0.046384 0.217547 0.177738 -0.054346 -0.075286 0.359301 -0.119002 -0.091158 0.140082 0.141038 -0.106690 0.00000 -3.24947880e-01 -1.46495172e+00 2.35944782e-02 2.67213076e+02 1.91072714e+01 1.64975917e+02 7.76942873e-01 -1.33094731e+00 8.71896490e+01 -99.4002 -9.2284 -1.2308 -0.0004 0.0007 0.0012 4.6245 23.1685 35.2542 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 -99.3993 22.6461 35.2364 36.5883 54.4575 67.2288 91.8938 105.0944 109.1138 128.1509 157.5610 172.2350 209.6870 232.6011 253.4443 280.8301 306.1437 342.2670 405.3537 417.7658 433.6824 479.0081 506.2081 517.2145 558.3046 625.9911 636.9302 677.2554 739.3154 754.7858 774.1271 796.6467 816.1901 822.5834 854.3585 898.0986 907.7734 918.8788 930.6648 938.4654 969.4005 984.8076 991.5414 993.5494 1000.9899 1014.8583 1038.8263 1060.2022 1081.0104 1118.3405 1124.4078 1138.4326 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