Gaussian 09 GINC-KIMIK2033 CBGUSER 000264500 EM64L-G09RevD.01 26-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 148.1171 0 1 AuxInfo=1/0/N:9,10,12,5,7,8,4,6,3,11,2,1/CRV:3.3,6.3,10.3,12.1/rA:28O1CCCCCCC3CCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s2;s2;s5;s1s6s7;s8s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27482.inp" -scrdir="/scratch/" chk=000264500.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 000264500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 11 3 4 8 9 5 6 13 7 14 15 10 16 17 11 18 19 11 20 21 12 22 23 24 25 12 26 27 28 1.2109 1.5608 1.5514 1.5184 1.5398 1.5409 1.5372 1.1189 1.5283 1.1065 1.1095 1.5343 1.1058 1.1074 1.5119 1.1098 1.1089 1.5132 1.1088 1.1099 1.3353 1.0888 1.0951 1.0957 1.0942 1.4989 1.1111 1.109 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 8 2 2 2 5 5 6 2 2 2 7 7 14 3 3 3 10 10 16 3 3 3 11 11 18 4 4 4 11 11 20 2 2 12 2 2 2 23 23 24 5 5 5 12 12 26 1 1 6 8 8 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 4 8 9 8 9 9 5 6 13 6 13 13 7 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 11 20 21 20 21 21 12 22 22 23 24 25 24 25 25 12 26 27 26 27 27 6 7 7 10 28 28 110.7481 110.1123 109.6557 107.1083 110.6956 108.4636 110.7338 112.0399 107.6766 110.5769 107.9019 107.7322 113.3088 109.7519 108.9221 109.512 109.4488 105.6075 110.8528 110.2347 110.0249 109.9608 109.9638 105.679 112.7399 110.2753 109.9828 109.6257 108.7439 105.1874 111.587 110.6496 110.2035 108.9937 109.7595 105.4601 124.1359 114.6053 121.2533 111.5457 111.2469 111.7512 107.2441 107.2073 107.6065 112.5933 109.9909 109.6213 108.7401 110.0279 105.6288 121.946 121.9578 116.0661 123.7907 121.4133 114.7904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 4 4 9 9 3 3 3 4 4 4 8 8 8 2 2 2 6 6 6 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 18 18 19 19 4 4 20 20 21 21 2 2 22 22 5 5 26 26 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 5 6 13 5 6 13 5 6 13 7 14 15 7 14 15 7 14 15 12 22 12 22 12 22 23 24 25 23 24 25 23 24 25 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 11 20 21 11 20 21 11 20 21 12 26 27 12 26 27 12 26 27 1 7 1 7 1 7 1 6 1 6 1 6 10 28 10 28 8 28 8 28 8 28 -71.5436 52.4208 170.7074 46.7333 170.6977 -71.0158 166.0037 -70.0319 48.2547 -53.6058 -176.3663 68.4647 -173.6942 63.5453 -51.6237 68.2389 -54.5216 -169.6905 -17.9243 162.9234 102.5695 -76.5827 -137.9188 42.9289 177.4084 -62.8906 57.4106 54.9245 174.6255 -65.0733 -62.3126 57.3884 177.6896 -61.0378 176.9739 60.8123 174.1638 52.1755 -63.9861 56.5735 -65.4148 178.4236 -50.008 -172.9012 71.5357 74.0441 -48.8491 -164.4122 -168.2615 68.8453 -46.7178 51.0678 -70.4765 173.2771 173.9609 52.4166 -63.8297 -70.7086 167.7471 51.5007 43.2029 -78.2417 166.0339 165.3512 43.9066 -71.8178 -78.683 159.8724 44.148 -132.949 49.0119 -9.6938 172.2671 104.8076 -73.2316 133.0238 -48.9373 -104.4775 73.5614 10.5594 -171.4017 1.3114 -179.5954 -179.5903 -0.497 -13.9908 166.8616 108.1629 -70.9847 -136.5936 44.2588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5305 LenP2D= 18912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.56D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00257 0.00524 0.00558 0.00630 0.01194 0.01277 0.01714 0.01788 0.02112 0.03111 0.03359 0.03772 0.04054 0.04233 0.04510 0.04740 0.04827 0.04952 0.05275 0.05298 0.05514 0.05646 0.05795 0.05824 0.06030 0.06785 0.07882 0.08080 0.08555 0.08888 0.08948 0.09355 0.09364 0.09466 0.10515 0.11615 0.12580 0.13751 0.15142 0.15998 0.16007 0.16026 0.16051 0.16490 0.18665 0.20235 0.21084 0.24436 0.25003 0.26572 0.27332 0.27632 0.28130 0.28523 0.29637 0.30296 0.30480 0.30981 0.31679 0.32117 0.32513 0.32614 0.32653 0.32688 0.32707 0.32781 0.32802 0.32997 0.33044 0.33119 0.34191 0.34311 0.34635 0.34849 0.35164 0.55788 0.84698 RFO step: Lambda=-2.20785947D-07. 1 2 3 0.00100784 0.00000135 0.00000000 0.00000433 0.00000416 0.00000416 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.38257 2.96416 2.96043 2.88886 2.93973 2.92983 2.94534 2.09912 2.93639 2.09253 2.08999 2.92110 2.09207 2.09349 2.88472 2.08728 2.09739 2.88306 2.09642 2.08584 2.56660 2.07999 2.09072 2.08892 2.08799 2.86721 2.09986 2.09444 2.07743 1.92984 1.91545 1.92609 1.88683 1.92140 1.88323 1.94448 1.95832 1.86801 1.94319 1.87024 1.87434 1.98428 1.90593 1.90259 1.91001 1.89993 1.85679 1.94139 1.91200 1.91984 1.92003 1.91332 1.85534 1.97206 1.93336 1.90491 1.90014 1.87509 1.87494 1.93853 1.91193 1.94064 1.88873 1.90419 1.87811 2.17924 2.01981 2.08413 1.93048 1.92890 1.96274 1.88027 1.87605 1.88243 1.95037 1.92102 1.92304 1.90752 1.91511 1.84375 2.13795 2.13849 2.00674 2.15394 2.08230 2.04694 -1.29626 0.89591 2.94771 0.78369 2.97587 -1.25553 2.85689 -1.23413 0.81767 -0.92567 -3.06404 1.19725 -3.02285 1.12196 -0.89993 1.20712 -0.93125 -2.95314 -0.25856 2.88576 1.84762 -1.29125 -2.35799 0.78633 -3.11014 -1.02939 1.07535 1.03804 3.11879 -1.05966 -1.01741 1.06334 -3.11511 -1.07657 3.08014 1.04678 3.00607 0.87960 -1.15376 0.96129 -1.16519 3.08463 -0.88219 -3.01951 1.20277 1.31068 -0.82663 -2.88754 -2.93021 1.21566 -0.84525 0.90966 -1.17582 3.03373 3.04578 0.96030 -1.11333 -1.21475 2.98296 0.90933 0.77047 -1.35236 2.90438 2.89227 0.76944 -1.25700 -1.35667 2.80368 0.77724 -2.25601 0.88620 -0.10024 3.04197 1.92511 -1.21586 2.25737 -0.88484 -1.92653 1.21445 0.11215 -3.03007 -0.01567 3.12370 3.12310 -0.02071 -0.24175 2.90203 1.88886 -1.25055 -2.38020 0.76358 0.00001 0.00001 -0.00001 0.00008 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00013 0.00001 -0.00002 0.00017 0.00000 0.00000 0.00002 0.00002 0.00005 0.00004 0.00004 0.00007 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00004 0.00002 -0.00006 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00009 0.00018 0.00017 0.00006 -0.00001 0.00016 -0.00011 0.00012 0.00007 0.00000 0.00001 0.00004 0.00009 0.00030 0.00011 -0.00009 0.00032 -0.00008 0.00010 0.00011 0.00012 0.00019 0.00017 0.00013 0.00017 0.00009 -0.00002 0.00012 -0.00003 0.00001 -0.00003 0.00001 0.00016 -0.00014 0.00001 -0.00001 0.00004 -0.00009 0.00026 -0.00020 -0.00007 0.00009 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0.00405 0.00244 -0.00417 -0.00257 -0.00449 -0.00289 -0.00374 -0.00214 0.00026 0.00000 0.00044 0.00018 0.00002 0.00028 -0.00012 0.00014 -0.00027 -0.00001 2.38253 2.96423 2.96031 2.88915 2.93966 2.92979 2.94566 2.09903 2.93658 2.09258 2.08994 2.92103 2.09211 2.09344 2.88513 2.08730 2.09728 2.88360 2.09636 2.08583 2.56660 2.08005 2.09084 2.08903 2.08809 2.86742 2.09994 2.09438 2.07748 1.92973 1.91553 1.92619 1.88676 1.92144 1.88319 1.94462 1.95839 1.86797 1.94310 1.87037 1.87412 1.98413 1.90596 1.90252 1.90986 1.90011 1.85696 1.94152 1.91189 1.91971 1.91997 1.91341 1.85542 1.97136 1.93308 1.90507 1.90040 1.87510 1.87556 1.93780 1.91205 1.94063 1.88869 1.90428 1.87872 2.17920 2.01964 2.08434 1.93048 1.92874 1.96294 1.88022 1.87607 1.88241 1.95057 1.92103 1.92315 1.90712 1.91513 1.84380 2.13837 2.13881 2.00601 2.15388 2.08243 2.04687 -1.29633 0.89590 2.94743 0.78351 2.97574 -1.25592 2.85677 -1.23419 0.81734 -0.92595 -3.06404 1.19706 -3.02311 1.12198 -0.90010 1.20693 -0.93117 -2.95325 -0.25871 2.88543 1.84733 -1.29171 -2.35829 0.78586 -3.10973 -1.02912 1.07561 1.03849 3.11910 -1.05936 -1.01686 1.06374 -3.11471 -1.07610 3.08068 1.04737 3.00642 0.88001 -1.15330 0.96187 -1.16454 3.08534 -0.88311 -3.02006 1.20153 1.30994 -0.82701 -2.88860 -2.93098 1.21526 -0.84634 0.91123 -1.17382 3.03491 3.04718 0.96213 -1.11232 -1.21312 2.98502 0.91056 0.77012 -1.35234 2.90427 2.89183 0.76937 -1.25721 -1.35701 2.80372 0.77714 -2.25218 0.88843 -0.09707 3.04354 1.92916 -1.21342 2.25320 -0.88741 -1.93102 1.21156 0.10841 -3.03220 -0.01540 3.12370 3.12355 -0.02054 -0.24173 2.90231 1.88874 -1.25041 -2.38047 0.76357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000024 0.007020 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.817974e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 11 3 4 8 9 5 6 13 7 14 15 10 16 17 11 18 19 11 20 21 12 22 23 24 25 12 26 27 28 1.2608 1.5686 1.5666 1.5287 1.5556 1.5504 1.5586 1.1108 1.5539 1.1073 1.106 1.5458 1.1071 1.1078 1.5265 1.1045 1.1099 1.5257 1.1094 1.1038 1.3582 1.1007 1.1064 1.1054 1.1049 1.5173 1.1112 1.1083 1.0993 -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|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 8 2 2 2 5 5 6 2 2 2 7 7 14 3 3 3 10 10 16 3 3 3 11 11 18 4 4 4 11 11 20 2 2 12 2 2 2 23 23 24 5 5 5 12 12 26 1 1 6 8 8 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 4 8 9 8 9 9 5 6 13 6 13 13 7 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 11 20 21 20 21 21 12 22 22 23 24 25 24 25 25 12 26 27 26 27 27 6 7 7 10 28 28 110.5715 109.747 110.3569 108.1076 110.0879 107.9008 111.4103 112.2034 107.0289 111.3363 107.157 107.392 113.691 109.2018 109.0101 109.4354 108.8579 106.3861 111.2333 109.5494 109.9986 110.0095 109.6254 106.3034 112.9909 110.7735 109.1433 108.8697 107.4347 107.4262 111.0693 109.5457 111.1903 108.2162 109.1019 107.6081 124.8615 115.7266 119.4117 110.6082 110.5177 112.4568 107.7313 107.4898 107.8553 111.7481 110.0665 110.1823 109.2927 109.7275 105.639 122.4957 122.5266 114.9776 123.4118 119.3069 117.2813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 4 4 9 9 3 3 3 4 4 4 8 8 8 2 2 2 6 6 6 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 18 18 19 19 4 4 20 20 21 21 2 2 22 22 5 5 26 26 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 6 13 5 6 13 5 6 13 7 14 15 7 14 15 7 14 15 12 22 12 22 12 22 23 24 25 23 24 25 23 24 25 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 11 20 21 11 20 21 11 20 21 12 26 27 12 26 27 12 26 27 1 7 1 7 1 7 1 6 1 6 1 6 10 28 10 28 8 28 8 28 8 -74.2701 51.332 168.8912 44.9024 170.5045 -71.9363 163.6875 -70.7104 46.8488 -53.0371 -175.5567 68.5975 -173.1966 64.2838 -51.5619 69.1631 -53.3565 -169.2022 -14.8143 165.342 105.8607 -73.983 -135.1029 45.0534 -178.1979 -58.9795 61.6129 59.475 178.6934 -60.7141 -58.2933 60.9251 -178.4824 -61.6831 176.4788 59.9758 172.2354 50.3973 -66.1058 55.0776 -66.7605 176.7365 -50.5459 -173.0051 68.9134 75.0966 -47.3626 -165.4441 -167.8885 69.6522 -48.4293 52.1195 -67.3694 173.8201 174.5103 55.0214 -63.789 -69.5998 170.9113 52.1008 44.1446 -77.4847 166.4087 165.7149 44.0856 -72.021 -77.7314 160.6393 44.5327 -129.2598 50.7756 -5.7433 174.2921 110.3008 -69.6638 129.3378 -50.6976 -110.382 69.5826 6.4255 -173.61 -0.8978 178.9748 178.9406 -1.1868 -13.851 166.274 108.2238 -71.6512 -136.3753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:9,10,12,5,7,8,4,6,3,11,2,1/CRV:3.3,6.3,10.3,12.1/rA:28O1CCCCCCC3CCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s2;s2;s5;s1s6s7;s8s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.128207 0.000000 3.549022 1.560833 0.000000 3.527871 1.551383 2.560983 0.000000 3.845667 2.552117 1.540852 3.148272 0.000000 2.385252 2.569019 1.537196 2.972375 2.530247 0.000000 2.386559 2.572676 3.001368 1.528263 3.748174 2.566369 0.000000 5.407492 1.518367 2.524181 2.469442 2.863869 3.891931 3.859942 0.000000 4.861293 1.539809 2.534571 2.542881 3.888634 3.126349 3.136430 2.481400 0.000000 5.332187 3.021096 2.532058 3.844717 1.534276 3.890342 4.856803 2.501169 4.302558 0.000000 1.210872 2.962103 2.538818 2.515362 3.164155 1.511909 1.513208 4.319869 3.654772 4.573066 0.000000 5.849544 2.522663 2.855117 3.399078 2.523429 4.350210 4.729424 1.335276 3.652765 1.498885 4.898477 0.000000 4.450448 2.179120 1.118852 3.506702 2.164699 2.159272 3.972980 2.837204 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4.363796 4.944572 6.315114 6.564337 4.106132 5.423782 4.415671 5.397372 0.000000 5.859821 3.974338 3.505930 4.577130 2.190884 4.749018 5.603391 3.324433 5.344801 1.108328 5.276223 2.160031 3.781966 5.298052 3.979525 2.611201 2.431983 4.859751 5.633487 6.415243 6.185336 4.212269 5.924878 5.397634 6.064284 1.768377 0.000000 6.987074 3.545479 3.967747 4.382273 3.531261 5.497344 5.812782 2.124828 4.507714 2.244921 6.049189 1.099330 4.038210 4.638116 4.105395 4.392804 3.861533 6.018782 6.060748 6.362433 6.484015 2.436898 4.698751 4.441501 5.522805 2.667083 2.511508 0.000000 1.4776570 0.7851293 0.6403294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5292 LenP2D= 18843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.55D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -502.995425536717 -503.102431332015 -0.107005795299 -503.238666321158 -0.136234989143 -502.828277262493 0.410389058665 -503.243324091936 -0.415046829442 -503.288796855805 -0.045472763869 -503.289040064195 -0.000243208390 -503.289088631412 -0.000048567217 -503.289090571679 -0.000001940266 -503.289084546251 0.000006025428 -503.289084714651 -0.000000168400 -503.289084643990 0.000000070662 -503.289084749278 -0.000000105288 -503.289084750111 -0.000000000833 -503.289084750400 -0.000000000290 -503.289084750420 -0.000000000020 -503.289084750423 -0.000000000003 -503.289084750 17 5.011566570911e+02 -2.657437229186e+03 9.094525667962e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03470465e+00 -6.26208124e-01 3.50593670e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.057611724 0.046849431 -0.022378898 0.003681465 0.001023231 0.002158474 0.005661912 0.000607953 0.004066180 0.005487044 -0.001782966 -0.006544043 -0.001076676 0.003304017 -0.000128238 0.000994861 0.004882888 0.012501694 -0.007843419 -0.009028329 -0.008228867 -0.011301859 -0.013592281 0.004197934 -0.001439568 -0.001108187 0.000805142 0.000178478 0.011218389 -0.000178639 0.038806086 -0.037380480 0.019087835 0.014236444 0.013538616 -0.003811373 -0.001173468 -0.000472094 -0.004925460 0.001264046 -0.000894992 0.000416374 -0.000962436 -0.000969579 0.001665837 -0.000497710 0.000413370 0.001213165 0.000060169 -0.000437860 -0.000444570 -0.000804740 -0.001780597 -0.003279709 -0.000679505 -0.002734003 -0.001353100 0.001534100 0.000468945 0.002630766 0.000175938 0.002902643 0.003140303 0.004787652 -0.005951750 -0.002724841 0.001594110 -0.006286907 -0.004086542 0.004197789 0.001905747 0.004504403 -0.006267223 -0.000965071 0.003085664 0.000112702 0.000887401 0.000042757 0.001088037 -0.000168825 0.000411880 0.005797496 -0.004448711 -0.001844125 0.057611724 0.011471195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.295895730098 -503.296106404962 -0.000210674864 -503.296107560836 -0.000001155874 -503.296108797842 -0.000001237006 -503.296175641849 -0.000066844007 -503.296175380295 0.000000261553 -503.296175855556 -0.000000475261 -503.296175896862 -0.000000041306 -503.296175915637 -0.000000018775 -503.296175917859 -0.000000002222 -503.296175917908 -0.000000000050 -503.296175917907 0.000000000001 -503.296175918 12 5.006158344426e+02 -2.639897313338e+03 9.010155274697e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749478 -9.982898 -9.920896 -9.910905 -9.903218 -9.902823 -9.901389 -9.900264 -9.900082 -9.896427 -9.894751 -9.890153 -0.943445 -0.781445 -0.722921 -0.701578 -0.678586 -0.643928 -0.613492 -0.573031 -0.541465 -0.523402 -0.483355 -0.442983 -0.434254 -0.415034 -0.411613 -0.397542 -0.388564 -0.381979 -0.368727 -0.361999 -0.348092 -0.343278 -0.334176 -0.327214 -0.316794 -0.308327 -0.304538 -0.301792 -0.276741 -0.267604 -0.260971 -0.213368 -0.190339 -0.060582 -0.018040 0.073997 0.082905 0.096040 0.102801 0.106279 0.116175 0.120053 0.124797 0.130639 0.135006 0.141222 0.152038 0.155933 0.164878 0.171522 0.178112 0.185517 0.188885 0.195339 0.203032 0.205218 0.217082 0.220374 0.226743 0.240875 0.245562 0.251481 0.271221 0.277878 0.295250 0.298404 0.315572 0.323606 0.329574 0.342319 0.351955 0.356225 0.358351 0.375884 0.384740 0.405689 0.416216 0.428655 0.434782 0.439892 0.453179 0.458511 0.481239 0.485657 0.505246 0.514413 0.524973 0.537198 0.552435 0.558580 0.595559 0.609832 0.634828 0.653582 0.684100 0.722283 0.751783 0.766551 0.770850 0.831752 0.866310 0.893045 0.910660 0.918132 0.935854 0.969007 0.983028 1.008286 1.015007 1.030049 1.068000 1.099115 1.106180 1.114746 1.127542 1.132590 1.167339 1.180599 1.188613 1.207523 1.276539 1.284649 1.340830 1.357062 1.384966 1.431550 1.505414 1.673649 22.381477 22.481757 22.561350 22.580568 22.625883 22.634535 22.662940 22.673925 22.687724 22.696925 22.737030 41.544638 29.117075 15.956853 15.959544 15.958471 15.957520 15.955455 15.955114 15.956933 15.957201 15.955423 15.957379 15.956208 2.639416 1.327126 1.423306 1.446780 1.450584 1.552790 1.392859 1.421814 1.334617 1.467253 1.207165 1.251648 0.999147 1.062250 1.140876 1.334724 1.172541 1.150820 1.551967 1.221236 1.124584 1.153660 1.185316 1.463364 1.336485 1.443208 1.418392 1.317180 1.294865 1.445529 1.448511 1.194591 2.290141 2.039463 1.389033 1.118509 1.106658 1.023543 1.157450 1.106295 1.105398 1.193840 1.211346 1.230630 1.173842 1.206604 1.250397 1.211208 1.113781 1.376816 1.323656 1.193159 1.132049 1.358327 1.397052 1.123562 1.359731 1.307250 1.431903 1.428687 1.330266 1.317248 1.586320 1.219604 1.400179 1.432671 1.374920 1.537883 2.041244 1.608987 1.952060 1.890560 1.931861 1.460163 2.079179 2.325856 2.146470 1.713287 2.210257 2.019969 2.313613 2.205723 2.258271 1.998898 2.530437 2.083129 1.991843 2.325057 2.258129 1.936672 2.041969 1.946713 2.191140 2.373782 2.422527 2.002351 1.962090 2.100853 2.033541 2.614924 2.848883 2.759971 2.966886 3.040608 2.975240 3.011080 3.074823 2.932321 3.014058 3.116413 3.007242 2.597500 2.680663 2.695464 2.659924 2.719121 2.639111 2.678018 2.756307 2.710340 2.658553 2.767261 2.756946 2.960475 3.042056 2.885223 3.003191 5.120020 57.414276 57.405364 57.407702 57.410973 57.392455 57.403357 57.381187 57.394220 57.392575 57.393094 57.389939 105.844377 5.006158344426D+02 PT1076.800S 2018-02-26T19:17:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.164746 0.338499 -0.104682 -0.500788 -0.482869 -0.603691 -0.532840 -0.251916 -0.806836 -0.451471 0.183466 -0.212592 0.216588 0.217602 0.238162 0.209744 0.224166 0.240622 0.235322 0.230949 0.244350 0.225807 0.218381 0.232174 0.224134 0.214045 0.212624 0.205795 0.00000 -9.90282 -9.90139 -9.90026 -9.90008 -9.89643 -9.89475 -9.89015 -0.94345 -0.78144 -0.72292 -0.70158 -0.67859 -0.64393 -0.61349 -0.57303 -0.54146 -0.52340 -0.48336 -0.44298 -0.43425 -0.41503 -0.41161 -0.39754 -0.38856 -0.38198 -0.36873 -0.36200 -0.34809 -0.34328 -0.33418 -0.32721 -0.31679 -0.30833 -0.30454 -0.30179 -0.27674 -0.26760 -0.26097 -0.21337 -0.19034 -0.06058 -0.01804 0.07400 0.08291 0.09604 0.10280 0.10628 0.11618 0.12005 0.12480 0.13064 0.13501 0.14122 0.15204 0.15593 0.16488 0.17152 0.17811 0.18552 0.18888 0.19534 0.20303 0.20522 0.21708 0.22037 0.22674 0.24087 0.24556 0.25148 0.27122 0.27788 0.29525 0.29840 0.31557 0.32361 0.32957 0.34232 0.35196 0.35623 0.35835 0.37588 0.38474 0.40569 0.41622 0.42865 0.43478 0.43989 0.45318 0.45851 0.48124 0.48566 0.50525 0.51441 0.52497 0.53720 0.55243 0.55858 0.59556 0.60983 0.63483 0.65358 0.68410 0.72228 0.75178 0.76655 0.77085 0.83175 0.86631 0.89304 0.91066 0.91813 0.93585 0.96901 0.98303 1.00829 1.01501 1.03005 1.06800 1.09912 1.10618 1.11475 1.12754 1.13259 1.16734 1.18060 1.18861 1.20752 1.27654 1.28465 1.34083 1.35706 1.38497 1.43155 1.50541 1.67365 22.38148 22.48176 22.56135 22.58057 22.62588 22.63454 22.66294 22.67392 22.68772 22.69693 22.73703 41.54464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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-0.63429 -0.02594 -0.54725 0.16494 -0.57522 1.26801 -0.21939 0.14989 -0.26334 -0.51891 1.46053 0.88089 0.00611 -0.13504 -0.83484 -0.67232 0.77699 -2.34248 -0.83232 0.17561 -1.62917 1.35832 0.27309 1.47471 0.01098 -1.02028 0.32497 0.22938 0.36483 0.26281 0.34792 -1.06784 -0.08713 0.32778 -1.17107 -0.61516 0.06763 0.01010 0.67317 -0.39123 -0.47057 -1.12985 -0.95932 2.00180 -1.84218 0.58276 0.78327 0.54047 -0.78196 1.65768 -1.34355 0.94441 1.69089 -1.59453 -0.18462 -0.10236 0.04336 -0.09052 -0.03846 -0.03431 0.02601 -0.00490 0.01422 0.02191 0.05513 -0.05798 -0.00288 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13255 0.85914 0.97911 0.85580 1.03132 1.16160 1.17061 0.28464 0.33992 0.38836 1.17437 0.81396 0.72348 0.53600 0.86441 0.85895 0.85069 -0.03977 -0.05841 -0.04511 1.17435 0.81406 0.71848 0.61975 0.85048 0.85977 0.89442 0.04367 0.02082 0.10898 1.17432 0.81415 0.72256 0.65832 0.83509 0.92800 0.88472 0.05137 0.26242 0.15386 1.17428 0.81419 0.72086 0.64820 0.86379 0.88954 0.90754 0.08986 0.17540 0.19272 1.17426 0.81410 0.72305 0.68231 0.86786 0.93313 0.88352 0.08556 0.26713 0.15415 1.17425 0.81415 0.72466 0.65498 0.88323 0.88310 0.91760 0.11192 0.13244 0.22332 1.17445 0.81402 0.75091 0.50525 0.87767 0.93164 0.77543 0.05434 0.11319 0.24479 1.17426 0.81425 0.72333 0.72422 0.92076 0.88646 0.89699 0.24668 0.19077 0.20541 1.17427 0.81423 0.72406 0.64940 0.87212 0.88312 0.91697 0.09376 0.13185 0.19169 1.17471 0.81386 0.79506 0.35243 0.77387 0.84363 0.80998 0.08354 0.06120 0.09187 1.17446 0.81416 0.75102 0.52893 0.91342 0.89754 0.76822 0.11796 -0.00495 0.24577 0.51630 0.27085 0.51400 0.27297 0.51456 0.24884 0.51411 0.27890 0.51486 0.26184 0.50949 0.24991 0.50819 0.26296 0.50820 0.26941 0.50946 0.24441 0.51575 0.26840 0.51101 0.27425 0.51034 0.26136 0.51411 0.26856 0.50984 0.27651 0.51176 0.27410 0.51551 0.28397 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.203043 0.321449 -0.104768 -0.484817 -0.476380 -0.585067 -0.519659 -0.241697 -0.783125 -0.451460 0.199844 -0.206531 0.212841 0.213031 0.236598 0.206990 0.223302 0.240606 0.228857 0.222385 0.246125 0.215853 0.214739 0.228299 0.217325 0.213653 0.214137 0.200515 0.00000 1.10930065e+00 -6.90279898e-01 4.02202345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8196 -1.7545 1.0223 3.4747 -84.2136 -71.7242 -72.1690 8.3641 -3.5435 1.8634 -8.1780 4.3114 3.8666 8.3641 -3.5435 1.8634 44.8753 1.4687 -1.7899 8.4383 -19.3918 4.2401 -5.6257 3.0243 -1.5478 -3.4729 -1625.2140 -767.2780 -375.2737 70.2316 -45.6674 -9.6914 17.7906 12.2955 5.2293 -392.9547 -310.7075 -191.0759 15.3121 -7.9061 1.1625 0 -503.2961759 6.651E-9 5.608E-5 -6.0801419,3.2054337,2.8747082,6.2185029,-2.634507,1.3853581 C01 [X(C11H16O1)] 1.1093007 -0.6902799 0.4022023 @ 0.000024394 0.000014569 -0.000052579 -0.000063141 -0.000039959 0.000060309 0.000022045 0.000023520 -0.000044132 0.000022698 0.000072127 -0.000032428 0.000026134 -0.000001656 -0.000018341 0.000095632 0.000012238 0.000175720 0.000080273 -0.000241846 -0.000110253 0.000079230 0.000014875 -0.000031488 -0.000023783 0.000047884 -0.000050285 -0.000097111 0.000097446 -0.000023656 -0.000230161 0.000100760 0.000009512 0.000032528 -0.000048394 0.000010117 -0.000037349 -0.000006795 -0.000011970 0.000000645 -0.000021088 -0.000002788 0.000024348 0.000001558 0.000023701 -0.000005952 0.000006179 0.000023839 -0.000006340 -0.000009680 0.000010697 0.000012109 0.000021430 -0.000021805 -0.000032395 -0.000025410 -0.000060638 0.000012058 0.000039925 0.000039933 0.000009952 0.000012499 -0.000016856 0.000001019 -0.000029121 0.000023492 0.000019761 -0.000037219 -0.000015157 0.000021248 0.000016227 0.000033953 -0.000031559 -0.000013765 0.000017833 0.000021091 -0.000012953 0.000031450 -0.000001506 -0.000010309 0.000017482 0.000024134 0.000016956 0.000014338 148.1171 AuxInfo=1/0/N:9,10,12,5,7,8,4,6,3,11,2,1/CRV:3.3,6.3,10.3,12.1/rA:28O1CCCCCCC3CCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s2;s2;s5;s1s6s7;s8s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000264500 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:9,10,12,5,7,8,4,6,3,11,2,1/CRV:3.3,6.3,10.3,12.1/rA:28O1CCCCCCC3CCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s2;s2;s5;s1s6s7;s8s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28007.inp" -scrdir="/scratch/" chk=000264500-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 000264500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000069 0.013857 0.004302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.004671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.9697287669 152 352 152 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:9,10,12,5,7,8,4,6,3,11,2,1/CRV:3.3,6.3,10.3,12.1/rA:28O1CCCCCCC3CCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s2;s2;s5;s1s6s7;s8s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.204969 0.000000 3.609929 1.568567 0.000000 3.579986 1.566593 2.577109 0.000000 3.905622 2.576749 1.550398 3.208728 0.000000 2.447018 2.595652 1.558608 2.986994 2.567375 0.000000 2.446582 2.612456 3.031083 1.553869 3.827531 2.573862 0.000000 5.474642 1.528718 2.533323 2.505966 2.870465 3.924131 3.917879 0.000000 4.986113 1.555639 2.564778 2.558963 3.925651 3.178373 3.179187 2.493778 0.000000 5.410756 3.067563 2.555205 3.944525 1.545777 3.936612 4.967509 2.533029 4.339574 0.000000 1.260799 3.006569 2.572580 2.539018 3.226316 1.526530 1.525650 4.369094 3.726046 4.655156 0.000000 5.935566 2.560318 2.877094 3.487283 2.535654 4.399275 4.832189 1.358185 3.676530 1.517263 4.978294 0.000000 4.506698 2.171360 1.110804 3.508735 2.157239 2.167522 3.982274 2.839098 2.658137 2.719375 3.492265 3.047253 0.000000 4.491099 2.195780 3.531615 1.107318 4.197789 3.989573 2.187628 2.770303 2.735147 4.696338 3.490211 3.921571 4.332935 0.000000 3.637268 2.192289 2.875725 1.105974 2.930710 3.409183 2.179135 2.661778 3.505210 3.590504 2.852034 3.279707 3.894922 1.772092 0.000000 3.951976 3.532618 2.185871 4.147160 1.107074 2.730366 4.478733 3.927137 4.732857 2.187730 3.528946 3.477574 2.529218 5.192107 3.877263 0.000000 3.463442 2.820331 2.192220 2.872673 1.107829 2.863368 3.441754 3.149682 4.313753 2.183354 2.959981 2.932669 3.083882 3.861201 2.281884 1.772424 0.000000 2.563348 3.552504 2.206910 3.971141 2.730229 1.104542 3.503176 4.720730 4.188357 4.154817 2.154285 4.942026 2.576467 5.020664 4.206628 2.428011 3.098346 0.000000 3.076827 2.905106 2.189905 3.428269 3.507086 1.109890 2.877935 4.325248 2.901654 4.714121 2.139491 4.987441 2.414805 4.254038 4.111922 3.684860 3.905239 1.784976 0.000000 3.086281 2.919273 3.467259 2.190586 4.572770 2.888486 1.109376 4.314856 2.900641 5.657201 2.148604 5.394453 4.213738 2.488318 3.091766 5.201742 4.376270 3.878071 2.751385 0.000000 2.567576 3.566663 4.014218 2.207434 4.565171 3.504217 1.103781 4.703024 4.186409 5.699278 2.155947 5.566321 5.022635 2.566843 2.483717 5.184274 3.952589 4.295789 3.869792 1.786025 0.000000 6.270169 2.238139 3.525468 2.933025 3.963592 4.810472 4.402057 1.100682 2.697072 3.525265 5.131920 2.127071 3.764929 2.762415 3.191823 5.027150 4.150787 5.693093 5.070871 4.652129 5.102762 0.000000 5.704633 2.203546 3.533121 2.802716 4.749199 4.170555 3.575446 2.727085 1.106361 4.993116 4.464302 4.043742 3.692189 2.519253 3.755900 5.656129 5.004012 5.221373 3.903889 3.208064 4.420070 2.474191 0.000000 5.711934 2.201676 2.803400 3.526786 4.132709 3.584149 4.175096 2.747120 1.105409 4.323509 4.471520 3.699860 2.436515 3.758435 4.356679 4.834300 4.758633 4.433539 3.218791 3.903990 5.222765 2.965654 1.786306 0.000000 4.548355 2.225761 2.853913 2.840186 4.349839 2.884473 2.876997 3.481296 1.104916 5.061392 3.338361 4.616088 3.000630 3.090127 3.884195 5.008292 4.682575 3.897994 2.305255 2.296785 3.889296 3.750436 1.783156 1.786548 0.000000 6.050627 3.678118 2.952451 4.802205 2.191548 4.296587 5.738563 3.171423 4.691576 1.111199 5.287750 2.156601 2.688930 5.554995 4.595608 2.434889 3.085333 4.363796 4.944572 6.315114 6.564337 4.106132 5.423782 4.415671 5.397372 0.000000 5.859822 3.974338 3.505930 4.577131 2.190885 4.749019 5.603391 3.324434 5.344802 1.108329 5.276224 2.160031 3.781967 5.298052 3.979525 2.611201 2.431984 4.859752 5.633487 6.415243 6.185337 4.212269 5.924878 5.397635 6.064285 1.768378 0.000000 6.987075 3.545479 3.967748 4.382274 3.531261 5.497344 5.812782 2.124828 4.507714 2.244922 6.049190 1.099330 4.038210 4.638116 4.105395 4.392804 3.861534 6.018782 6.060748 6.362433 6.484016 2.436898 4.698751 4.441501 5.522806 2.667083 2.511509 0.000000 C11H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:9,10,12,5,7,8,4,6,3,11,2,1/CRV:3.3,6.3,10.3,12.1/rA:28O1CCCCCCC3CCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s2;s2;s5;s1s6s7;s8s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4776567 0.7851292 0.6403293 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5292 LenP2D= 18843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.55D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.014435591617 -503.114490047436 -0.100054455819 -503.216866941863 -0.102376894427 -502.498385670577 0.718481271287 -503.211655063599 -0.713269393023 -503.296090104093 -0.084435040494 -503.296134792246 -0.000044688153 -503.296219450136 -0.000084657890 -503.296223329584 -0.000003879448 -503.296138815741 0.000084513843 -503.296138757952 0.000000057789 -503.296139024787 -0.000000266835 -503.296139123548 -0.000000098762 -503.296139135990 -0.000000012442 -503.296139138196 -0.000000002206 -503.296139138233 -0.000000000037 -503.296139138242 -0.000000000009 -503.296139138 17 5.006159845578e+02 -2.639897424967e+03 9.010155725042e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409892. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 1.45D+02 6.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 4.33D+01 2.15D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 6.61D-02 2.87D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 2.22D-05 4.86D-04. 38 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 1.52D-09 4.44D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 9.15D-14 3.67D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 1.18D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 378 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.445 3.021 117.264 0.224 -0.340 92.284 202.326 4.177 209.846 -4.796 4.369 157.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1312.100S 2018-02-26T19:22:45.000+01:00 -18.74948 -9.98289 -9.92089 -9.91090 -9.90321 -9.90281 -9.90139 -9.90026 -9.90009 -9.89643 -9.89475 -9.89015 -0.94344 -0.78144 -0.72292 -0.70158 -0.67858 -0.64393 -0.61349 -0.57303 -0.54147 -0.52340 -0.48335 -0.44298 -0.43425 -0.41503 -0.41161 -0.39754 -0.38856 -0.38198 -0.36873 -0.36200 -0.34809 -0.34329 -0.33417 -0.32721 -0.31679 -0.30833 -0.30454 -0.30179 -0.27674 -0.26760 -0.26097 -0.21337 -0.19034 -0.06058 -0.01804 0.07400 0.08291 0.09604 0.10280 0.10628 0.11618 0.12005 0.12480 0.13064 0.13501 0.14123 0.15204 0.15593 0.16488 0.17152 0.17811 0.18553 0.18889 0.19534 0.20303 0.20522 0.21709 0.22037 0.22675 0.24087 0.24556 0.25148 0.27122 0.27787 0.29525 0.29840 0.31558 0.32361 0.32957 0.34232 0.35197 0.35623 0.35836 0.37589 0.38474 0.40569 0.41622 0.42866 0.43477 0.43990 0.45317 0.45851 0.48124 0.48565 0.50526 0.51442 0.52497 0.53721 0.55244 0.55858 0.59556 0.60983 0.63483 0.65360 0.68411 0.72230 0.75180 0.76654 0.77085 0.83176 0.86632 0.89305 0.91067 0.91814 0.93586 0.96901 0.98303 1.00829 1.01500 1.03006 1.06799 1.09912 1.10619 1.11475 1.12754 1.13259 1.16734 1.18060 1.18862 1.20753 1.27655 1.28465 1.34084 1.35706 1.38498 1.43155 1.50541 1.67365 22.38148 22.48176 22.56135 22.58057 22.62588 22.63454 22.66294 22.67392 22.68773 22.69693 22.73703 41.54464 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.203056 0.321219 -0.104350 -0.484927 -0.476561 -0.585324 -0.519519 -0.241680 -0.782963 -0.451473 0.199890 -0.206511 0.212807 0.213067 0.236628 0.206993 0.223309 0.240634 0.228889 0.222340 0.246097 0.215858 0.214721 0.228278 0.217314 0.213663 0.214150 0.200506 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.203056 0.321219 0.108457 -0.035231 -0.046259 -0.115801 -0.051082 -0.025822 -0.122650 -0.023660 0.199890 -0.006005 0.00000 -1.09078020e+00 7.30969512e-01 3.80568734e-01 1.26444824e+02 3.02142311e+00 1.17263563e+02 2.24133604e-01 -3.39616523e-01 9.22843697e+01 -14.5711 -4.4127 0.0005 0.0005 0.0007 19.2015 64.3831 95.0893 167.5587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.3377 94.9761 167.5432 186.0168 229.5784 252.6841 283.3335 301.5337 373.3189 390.2136 419.9579 428.4274 465.0266 485.8557 516.5190 536.5996 659.1484 679.1362 719.5714 734.2391 755.2097 804.9040 862.4637 873.9048 896.3451 916.8994 951.9215 964.6477 977.4820 994.0451 1007.3913 1026.8503 1043.3859 1062.0985 1104.4400 1122.3984 1143.8940 1159.1205 1168.2568 1188.7809 1225.0741 1233.0381 1241.4615 1259.7780 1276.4025 1300.1961 1309.3673 1330.7079 1335.5876 1345.8605 1352.2101 1376.2003 1392.1780 1441.0016 1451.1272 1457.3219 1465.7625 1476.3837 1483.8498 1487.1669 1632.6434 1670.0103 2953.4308 2959.2636 2973.7968 2976.1592 2981.0352 2983.3229 2989.9935 3008.8112 3038.3919 3045.1892 3060.1615 3066.1835 3070.9104 3074.0495 3075.3730 3113.9590 6.6202 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