Gaussian 09 GINC-KIMIK2125 CBGUSER 000071654 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:7,19,18,17,15,16,10,11,13,9,12,6,14,5,8,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:37OOOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;s6;s6;s8;s9;s3s12s13;s10;s11;s15s16;s2;s3;s7;s7;s7;s9;s10;s11;s1;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13605.inp" -scrdir="/scratch/" chk=000071654.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071654 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 16 16 16 12 12 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 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 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 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 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 18 18 19 19 19 4 26 8 18 14 19 5 6 7 8 9 10 11 20 21 22 12 13 23 15 24 16 25 14 27 14 28 17 29 17 30 31 32 33 34 35 36 37 1.4553 0.9726 1.3624 1.4263 1.3609 1.4268 1.548 1.4915 1.556 1.3677 1.3687 1.395 1.3948 1.0969 1.0977 1.0947 1.3949 1.3947 1.0829 1.3948 1.0848 1.3949 1.0856 1.395 1.0793 1.3949 1.0867 1.3947 1.0861 1.3949 1.0861 1.0861 1.0954 1.0954 1.0952 1.0954 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 8 14 1 1 1 5 5 6 4 4 8 4 4 10 4 4 4 20 20 21 2 2 5 5 5 13 6 6 15 6 6 16 8 8 14 9 9 14 3 3 12 10 10 17 11 11 17 15 15 16 2 2 2 32 32 33 3 3 3 35 35 36 1 2 3 4 4 4 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 18 19 5 6 7 6 7 7 8 9 9 10 11 11 20 21 22 21 22 22 5 12 12 13 23 23 15 24 24 16 25 25 14 27 27 14 28 28 12 13 13 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.7159 117.0251 117.0748 105.7483 111.8085 102.3141 112.7209 113.2192 110.4767 118.7441 117.2619 123.994 119.993 120.0093 119.9977 110.885 110.73 113.4886 106.4351 108.3622 106.605 122.7284 119.2593 118.0122 117.9959 124.0947 117.9085 119.9984 122.0021 117.9924 119.9957 122.4863 117.5171 119.9995 120.2861 119.7144 120.003 119.6995 120.2974 120.0175 119.9871 119.9953 120.0018 120.0191 119.9788 120.0003 120.0378 119.9618 120.006 119.9981 119.9959 111.7627 111.7601 106.9137 112.7474 106.6057 106.5962 111.6763 111.6795 107.0239 112.5815 106.7299 106.7341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 18 18 8 8 8 19 19 14 14 14 1 1 6 6 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 2 2 5 5 5 5 23 23 6 6 24 24 6 6 25 25 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 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 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 8 8 18 18 18 14 14 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 5 6 7 5 12 32 33 34 12 13 35 36 37 8 9 8 9 8 9 10 11 10 11 10 11 20 21 22 20 21 22 20 21 22 2 12 2 12 13 23 13 23 15 24 15 24 16 25 16 25 14 27 14 27 14 28 14 28 17 29 17 29 17 30 17 30 3 13 3 13 3 12 3 12 16 31 16 31 15 31 15 31 168.7916 -68.1782 50.052 179.9999 -0.0749 63.7499 -63.6691 -179.9532 0.044 -179.9982 63.5081 -63.5539 179.9737 32.4483 -147.5472 -90.0009 90.0036 143.6772 -36.3183 -178.9829 0.9992 -60.0043 119.9778 67.7744 -112.2435 60.3196 -57.5976 -177.4411 -53.0047 -170.9219 69.2346 179.4905 61.5733 -58.2702 -0.0593 -179.9853 179.9359 0.0099 179.9849 -0.3568 -0.0104 179.6479 179.9934 -0.9971 0.0113 179.0209 -179.9921 -0.352 -0.01 179.6301 -179.9328 0.0528 -0.0041 179.9815 0.005 179.9192 -179.6748 0.2394 -0.0099 179.7771 -179.0587 0.7284 0.0072 179.9164 -179.6505 0.2587 179.9572 -0.0006 -0.0285 -179.9863 -179.9577 0.0002 0.1286 -179.9135 0.0071 179.9664 -179.78 0.1793 -0.0058 -179.965 -179.915 0.1257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 193 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10275 LenP2D= 33418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.28D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00429 0.00733 0.00991 0.01309 0.01338 0.01625 0.01764 0.02076 0.02107 0.02143 0.02156 0.02157 0.02158 0.02158 0.02159 0.02159 0.02160 0.02162 0.02178 0.02184 0.02209 0.02287 0.02349 0.02499 0.03209 0.05273 0.05503 0.05674 0.07443 0.09162 0.09826 0.10007 0.10693 0.10725 0.14705 0.14922 0.15713 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16019 0.16030 0.16048 0.16188 0.16533 0.17472 0.19253 0.21869 0.21997 0.22030 0.22473 0.23554 0.23937 0.24263 0.24910 0.25001 0.25096 0.27042 0.27311 0.31690 0.33121 0.33917 0.34073 0.34118 0.34179 0.34196 0.34201 0.34206 0.34220 0.34261 0.35178 0.35196 0.35261 0.35264 0.35291 0.35384 0.35482 0.36339 0.36735 0.40066 0.40621 0.41501 0.42166 0.42524 0.43524 0.43944 0.46005 0.46252 0.46382 0.46552 0.46602 0.47233 0.50089 0.52391 0.52869 0.53568 0.57860 RFO step: Lambda=-4.88358283D-07. 1 2 3 0.00224694 0.00000333 0.00000000 0.00000313 0.00000095 0.00000095 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 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.81656 1.87773 2.64153 2.76095 2.65543 2.76511 2.90434 2.92880 2.93257 2.69887 2.67273 2.67956 2.67265 2.08609 2.09017 2.08549 2.67945 2.66051 2.06620 2.66867 2.07305 2.67102 2.06872 2.67460 2.06363 2.66727 2.06577 2.67319 2.07159 2.67149 2.07203 2.07118 2.09354 2.09412 2.07852 2.09372 2.09356 2.07876 1.87883 2.07032 2.05537 1.83964 1.94241 1.86689 1.95253 1.97250 1.88846 2.11217 2.13125 2.03970 2.08867 2.12158 2.07215 1.92661 1.90400 1.96480 1.89159 1.90590 1.86877 2.03023 2.13250 2.12046 2.14400 2.08281 2.05638 2.10802 2.08892 2.08606 2.10574 2.07752 2.09888 2.08528 2.09615 2.10176 2.07767 2.12466 2.08082 2.16460 2.01934 2.09925 2.09730 2.09049 2.09539 2.10044 2.08946 2.09323 2.08253 2.09986 2.10076 1.94357 1.94798 1.83003 1.91571 1.91327 1.91135 1.94530 1.94420 1.83519 1.91277 1.91222 1.91260 2.96451 -1.19858 0.86079 3.13404 -0.00356 1.08505 -1.06264 -3.13038 -0.00760 3.13414 1.07321 -1.06919 -3.13952 1.13438 -1.99472 -0.97913 2.17496 -3.11586 0.03823 -3.12944 0.05524 -1.07656 2.10812 1.10743 -1.99107 0.96225 -1.11444 3.09691 -1.05449 -3.13118 1.08016 3.05657 0.97988 -1.09196 0.01790 -3.12766 -3.13556 0.00207 3.13212 -0.00719 0.00253 -3.13678 -3.08702 0.07545 0.01270 -3.10801 3.07984 -0.11054 -0.01906 3.07374 3.13493 -0.00714 -0.00247 3.13865 -0.00662 -3.14052 3.13272 -0.00118 0.00379 -3.13691 3.12454 -0.01616 0.00901 3.13982 -3.08320 0.04762 3.14004 -0.00170 -0.00107 3.14037 -3.13564 0.00609 -0.00154 3.14019 -0.01402 3.13659 3.12668 -0.00590 0.00770 3.14027 -3.12309 0.00948 -0.00005 -0.00005 -0.00002 -0.00002 0.00000 -0.00004 -0.00007 0.00013 -0.00007 -0.00008 0.00004 0.00003 -0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00008 -0.00003 -0.00002 0.00000 0.00006 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00008 0.00000 0.00001 -0.00004 0.00007 0.00003 -0.00003 0.00000 -0.00002 -0.00009 0.00009 0.00000 -0.00004 0.00008 -0.00003 0.00005 -0.00004 -0.00003 -0.00001 0.00002 0.00002 -0.00007 0.00005 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00005 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00008 -0.00007 -0.00004 -0.00005 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 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0.00142 0.00175 0.00144 -0.00042 -0.00010 0.00050 0.00077 0.00060 -0.00095 -0.00169 -0.00134 -0.00209 -0.00071 -0.00145 0.00218 0.00230 0.00213 0.00225 0.00153 0.00165 -0.00548 -0.00550 -0.00498 -0.00554 -0.00556 -0.00503 -0.00461 -0.00462 -0.00410 0.00098 0.00026 0.00169 0.00097 0.00012 0.00029 -0.00060 -0.00043 0.00019 0.00029 0.00009 0.00019 -0.00003 -0.00038 0.00009 -0.00026 -0.00138 -0.00121 -0.00062 -0.00045 -0.00013 -0.00033 -0.00030 -0.00050 -0.00018 -0.00013 -0.00029 -0.00024 -0.00018 -0.00017 0.00015 0.00017 0.00018 -0.00015 0.00001 -0.00032 0.00021 0.00052 0.00041 0.00071 0.00009 0.00013 0.00004 0.00009 0.00009 0.00004 0.00008 0.00003 2.81647 1.87773 2.64147 2.76098 2.65546 2.76509 2.90394 2.92890 2.93246 2.69884 2.67280 2.67963 2.67257 2.08601 2.09021 2.08552 2.67936 2.66046 2.06628 2.66856 2.07308 2.67116 2.06871 2.67453 2.06368 2.66740 2.06574 2.67325 2.07160 2.67142 2.07203 2.07117 2.09359 2.09414 2.07845 2.09377 2.09359 2.07871 1.87903 2.07016 2.05525 1.83960 1.94305 1.86716 1.95188 1.97240 1.88840 2.11196 2.13154 2.03964 2.08846 2.12188 2.07206 1.92679 1.90361 1.96458 1.89171 1.90631 1.86866 2.03002 2.13266 2.12050 2.14408 2.08257 2.05653 2.10812 2.08854 2.08633 2.10574 2.07787 2.09852 2.08528 2.09605 2.10186 2.07755 2.12470 2.08092 2.16457 2.01932 2.09930 2.09730 2.09049 2.09539 2.10050 2.08934 2.09329 2.08246 2.09987 2.10082 1.94347 1.94803 1.82993 1.91549 1.91338 1.91164 1.94527 1.94425 1.83514 1.91256 1.91234 1.91274 2.96183 -1.20171 0.85811 3.13282 -0.00406 1.08647 -1.06089 -3.12894 -0.00802 3.13404 1.07371 -1.06843 -3.13892 1.13343 -1.99641 -0.98047 2.17288 -3.11656 0.03678 -3.12726 0.05754 -1.07443 2.11037 1.10896 -1.98942 0.95677 -1.11994 3.09193 -1.06003 -3.13674 1.07513 3.05197 0.97526 -1.09605 0.01888 -3.12740 -3.13387 0.00304 3.13223 -0.00690 0.00193 -3.13720 -3.08683 0.07574 0.01279 -3.10782 3.07981 -0.11092 -0.01897 3.07349 3.13355 -0.00835 -0.00309 3.13820 -0.00675 -3.14085 3.13242 -0.00168 0.00361 -3.13704 3.12425 -0.01640 0.00883 3.13966 -3.08305 0.04778 3.14022 -0.00185 -0.00106 3.14005 -3.13543 0.00661 -0.00114 3.14090 -0.01393 3.13673 3.12672 -0.00581 0.00779 3.14031 -3.12301 0.00951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000030 0.009456 0.002247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.434145e-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 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 18 18 19 19 19 4 26 8 18 14 19 5 6 7 8 9 10 11 20 21 22 12 13 23 15 24 16 25 14 27 14 28 17 29 17 30 31 32 33 34 35 36 37 1.4905 0.9937 1.3978 1.461 1.4052 1.4632 1.5369 1.5499 1.5519 1.4282 1.4143 1.418 1.4143 1.1039 1.1061 1.1036 1.4179 1.4079 1.0934 1.4122 1.097 1.4134 1.0947 1.4153 1.092 1.4115 1.0932 1.4146 1.0962 1.4137 1.0965 1.096 1.1079 1.1082 1.0999 1.1079 1.1079 1.1 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 8 14 1 1 1 5 5 6 4 4 8 4 4 10 4 4 4 20 20 21 2 2 5 5 5 13 6 6 15 6 6 16 8 8 14 9 9 14 3 3 12 10 10 17 11 11 17 15 15 16 2 2 2 32 32 33 3 3 3 35 35 36 1 2 3 4 4 4 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 18 19 5 6 7 6 7 7 8 9 9 10 11 11 20 21 22 21 22 22 5 12 12 13 23 23 15 24 24 16 25 25 14 27 27 14 28 28 12 13 13 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 107.6492 118.6204 117.764 105.4037 111.2918 106.9651 111.8716 113.0157 108.2006 121.0185 122.1114 116.8664 119.6722 121.5577 118.7252 110.3867 109.0909 112.5745 108.3801 109.1998 107.0728 116.3235 122.183 121.4932 122.842 119.3361 117.8218 120.7808 119.686 119.5225 120.6501 119.0333 120.2572 119.4775 120.1008 120.4217 119.0418 121.7343 119.2225 124.0224 115.6995 120.278 120.1666 119.7764 120.057 120.3466 119.7173 119.9333 119.32 120.3131 120.3649 111.3581 111.6112 104.8531 109.7624 109.6221 109.5124 111.4574 111.3943 105.1489 109.5937 109.562 109.5837 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 26 18 18 8 8 8 19 19 14 14 14 1 1 6 6 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 2 2 5 5 5 5 23 23 6 6 24 24 6 6 25 25 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 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 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 8 8 18 18 18 14 14 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 5 6 7 5 12 32 33 34 12 13 35 36 37 8 9 8 9 8 9 10 11 10 11 10 11 20 21 22 20 21 22 20 21 22 2 12 2 12 13 23 13 23 15 24 15 24 16 25 16 25 14 27 14 27 14 28 14 28 17 29 17 29 17 30 17 30 3 13 3 13 3 12 3 12 16 31 16 31 15 31 15 169.8539 -68.6736 49.3197 179.5674 -0.204 62.1688 -60.8846 -179.3577 -0.4354 179.5731 61.4901 -61.2602 -179.8815 64.9952 -114.2889 -56.0998 124.6161 -178.5254 2.1905 -179.3037 3.1651 -61.6821 120.7866 63.4513 -114.0799 55.1329 -63.8528 177.4396 -60.418 -179.4037 61.8887 175.1287 56.143 -62.5646 1.0254 -179.2015 -179.6544 0.1187 179.457 -0.4118 0.1448 -179.724 -176.8733 4.3229 0.7278 -178.076 176.4618 -6.3337 -1.0921 176.1124 179.6184 -0.4088 -0.1414 179.8314 -0.3792 -179.9386 179.4915 -0.0678 0.2171 -179.7316 179.0228 -0.9259 0.5161 179.8985 -176.6541 2.7282 179.9113 -0.0975 -0.0615 179.9298 -179.6591 0.349 -0.0885 179.9196 -0.8032 179.7135 179.1454 -0.3379 0.4412 179.9242 -178.9399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:7,19,18,17,15,16,10,11,13,9,12,6,14,5,8,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:37OOOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;s6;s6;s8;s9;s3s12s13;s10;s11;s15s16;s2;s3;s7;s7;s7;s9;s10;s11;s1;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416547 0.000000 6.208780 4.765926 0.000000 1.455293 2.856508 5.643534 0.000000 2.395207 2.396163 4.095637 1.547992 0.000000 2.440361 3.489895 6.370325 1.491539 2.530721 0.000000 2.346280 4.243608 6.408491 1.556037 2.591682 2.503948 0.000000 2.707137 1.362439 3.658657 2.510579 1.367657 3.327030 3.767445 0.000000 3.594819 3.665627 3.658230 2.492122 1.368709 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4.664680 6.602476 6.938589 6.853186 6.129478 6.083901 4.760805 5.396160 2.317543 6.195732 7.214212 6.172850 7.271343 0.000000 5.071464 2.134303 4.959661 4.838458 4.119089 4.563664 6.327818 2.789636 5.105972 4.907816 4.680812 2.843398 5.160487 4.187932 5.347470 5.145695 5.469754 1.108160 4.653712 6.828856 6.939925 6.594884 6.119890 5.221440 4.801827 5.867115 2.308693 6.177381 5.947338 5.619341 6.145366 1.812612 0.000000 4.456754 2.041639 6.298237 4.663081 4.441627 4.303394 6.209275 3.326444 5.704041 5.042751 3.919251 3.925265 6.095456 5.336066 5.416442 4.393527 5.135851 1.099906 6.107364 6.729545 6.586122 6.716343 6.607409 5.653969 3.712163 5.072569 3.600587 7.176889 6.243453 4.592822 5.808804 1.804311 1.803343 0.000000 7.198333 4.969681 2.134173 6.670149 5.219843 7.030307 7.720368 4.225077 5.119514 7.018494 7.807087 2.869848 4.099062 2.784153 7.789614 8.513600 8.514507 4.650876 1.107948 7.839406 8.705330 7.682880 6.113103 6.653241 8.036524 8.175441 2.352708 4.535967 8.040837 9.254486 9.259445 4.449653 4.057206 5.685913 0.000000 6.850476 4.973664 2.133331 6.658450 5.213396 7.318967 7.715590 4.223754 5.110577 7.629878 8.021168 2.871544 4.092736 2.781530 8.579355 8.935009 9.199922 4.665177 1.107866 7.628175 8.694813 7.891118 6.100747 7.340067 8.017596 7.842001 2.361771 4.527687 9.015534 9.609938 10.047598 4.080676 4.458239 5.703584 1.810571 0.000000 8.115585 6.303084 2.047533 7.670212 6.144879 8.299852 8.537489 5.365650 5.710558 8.348732 9.177010 3.953985 4.432004 3.331584 9.263528 10.022765 10.071478 6.107157 1.100031 8.440781 9.588095 8.502025 6.579544 7.859677 9.331062 9.103570 3.651918 4.501124 9.511962 10.794775 10.877689 5.701717 5.689471 7.171713 1.803822 1.803996 0.000000 0.6463431 0.2359060 0.2148897 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10256 LenP2D= 33253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.75D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -844.665818537356 -844.773844951813 -0.108026414457 -844.977902684841 -0.204057733029 -844.989355661477 -0.011452976635 -844.995712010199 -0.006356348723 -844.996621397399 -0.000909387199 -844.996659363295 -0.000037965896 -844.996666902392 -0.000007539097 -844.996816845624 -0.000149943232 -844.996817268856 -0.000000423233 -844.996817250261 0.000000018596 -844.996817502465 -0.000000252204 -844.996817511699 -0.000000009234 -844.996817512167 -0.000000000468 -844.996817512224 -0.000000000057 -844.996817512241 -0.000000000017 -844.996817512 16 8.422613491752e+02 -4.862272301379e+03 1.729838025992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023170. IVT= 175016 IEndB= 175016 NGot= 4160749568 MDV= 3831574827 LenX= 3831574827 LenY= 3831523310 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.51135378e-01 -5.88342562e-01 3.49028946e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 6 6 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 -0.010890817 -0.015953253 0.000830406 0.021275077 -0.012475312 0.001021518 -0.021101555 0.027910339 0.001227748 -0.013268596 -0.001521036 -0.031900147 0.076612726 -0.009769158 -0.034084856 -0.002878734 -0.003161904 0.001469174 -0.003903296 0.011081253 0.002104627 -0.034514088 -0.008331401 0.017836225 -0.026779326 0.018010102 0.008542658 0.003196071 0.011170424 0.003203303 0.007271690 -0.010376187 0.002119725 -0.006715031 -0.001711327 0.002935595 -0.008009779 0.023973934 -0.002947196 0.013350287 -0.011020897 -0.002544559 0.000688297 0.009471274 0.002650470 0.006899692 -0.004437560 0.003904205 0.010694463 0.000679726 0.010384025 0.002551684 -0.018558443 0.004878012 -0.018922316 0.000512925 0.008210889 -0.006010555 -0.001228422 -0.000124617 0.007281228 -0.002565956 0.002000046 0.001372787 0.006914689 0.000352997 0.005465597 0.000813935 -0.004372641 -0.006623051 0.003122081 -0.002687036 -0.006516995 -0.003377671 -0.003615717 0.014503941 -0.002892530 -0.009754199 -0.002703395 -0.003842973 0.002226939 -0.004907287 0.004016797 0.000891940 0.000793140 0.006187347 0.002623270 0.004014723 -0.005174764 0.001952196 0.004914644 0.001158266 0.004899070 -0.009726906 0.001217813 -0.000647968 -0.006980414 0.002973896 0.007004025 0.006102943 -0.002448647 -0.002101352 0.004962572 -0.006914689 0.004404012 0.001867056 -0.009004114 -0.002775308 -0.003366478 0.005551443 -0.000117479 0.076612726 0.012462839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.032688268872 -845.032932471982 -0.000244203110 -845.032931075027 0.000001396955 -845.032933851646 -0.000002776618 -845.033146314130 -0.000212462484 -845.033146873098 -0.000000558968 -845.033146677267 0.000000195831 -845.033147150117 -0.000000472850 -845.033147162780 -0.000000012662 -845.033147163283 -0.000000000503 -845.033147163369 -0.000000000086 -845.033147163382 -0.000000000014 -845.033147163 12 8.408188229424e+02 -4.822277255822e+03 1.710749510447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023170. IVT= 175016 IEndB= 175016 NGot= 4160749568 MDV= 3831574827 LenX= 3831574827 LenY= 3831523310 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V V V V V V V V V V V -18.789851 -18.784448 -18.747599 -9.965037 -9.962062 -9.961404 -9.950736 -9.946987 -9.904330 -9.902428 -9.901310 -9.900677 -9.898021 -9.897431 -9.896977 -9.895082 -9.892385 -9.890561 -9.887572 -0.965695 -0.963737 -0.917020 -0.773976 -0.765384 -0.713267 -0.684001 -0.671784 -0.663980 -0.648410 -0.647310 -0.616895 -0.572606 -0.537151 -0.535638 -0.531739 -0.507338 -0.483451 -0.463722 -0.451351 -0.428946 -0.423579 -0.421234 -0.412546 -0.406962 -0.400349 -0.390844 -0.385988 -0.378632 -0.377424 -0.365395 -0.363237 -0.347776 -0.341794 -0.335649 -0.323956 -0.315702 -0.309394 -0.297979 -0.291930 -0.289521 -0.286841 -0.273737 -0.264367 -0.250961 -0.216041 -0.213581 -0.208065 -0.202701 -0.176585 -0.031138 -0.029006 -0.022237 -0.019588 0.044577 0.046599 0.054210 0.086623 0.093437 0.094449 0.100724 0.104143 0.107310 0.116521 0.135155 0.137892 0.138432 0.141809 0.147867 0.160396 0.163038 0.166324 0.169146 0.174043 0.177654 0.181297 0.183461 0.189953 0.196022 0.204157 0.210279 0.219592 0.225576 0.234779 0.236906 0.240709 0.256197 0.262982 0.268590 0.275585 0.279946 0.284696 0.290143 0.292481 0.301858 0.314689 0.316851 0.323892 0.332381 0.341576 0.354366 0.359861 0.363810 0.366033 0.367800 0.372336 0.380754 0.386376 0.401066 0.402317 0.408338 0.416253 0.420262 0.428216 0.431633 0.437698 0.441728 0.451206 0.457116 0.459770 0.474841 0.476010 0.492784 0.503492 0.515459 0.527658 0.535160 0.550135 0.562405 0.578429 0.592818 0.614749 0.622153 0.633044 0.641618 0.648197 0.653174 0.673972 0.677604 0.726749 0.735579 0.745861 0.777476 0.783808 0.787315 0.818868 0.842809 0.846656 0.864151 0.888826 0.890577 0.909163 0.912411 0.932647 0.942486 0.966145 0.980930 0.989169 1.005955 1.031231 1.040643 1.049217 1.052317 1.064195 1.067511 1.073215 1.094640 1.108791 1.121028 1.130175 1.135118 1.145690 1.159417 1.171224 1.205370 1.213979 1.251623 1.263978 1.290272 1.335718 1.353546 1.411768 1.454439 1.504030 1.514017 1.764363 1.805111 1.850900 22.285008 22.390124 22.510355 22.524166 22.559618 22.569687 22.578943 22.604177 22.622552 22.668326 22.694814 22.700793 22.724443 22.734250 22.788590 22.808686 41.548398 41.566574 41.594899 29.116469 29.115753 29.117592 15.960181 15.955174 15.956534 15.958337 15.958171 15.954352 15.953610 15.952719 15.954491 15.955763 15.955796 15.956390 15.954462 15.954638 15.953971 15.955067 2.523356 2.543796 2.477753 1.586424 1.520102 1.623604 1.672145 1.662520 1.609238 1.593423 1.570654 1.631042 1.595583 1.535459 1.483583 1.578100 1.524411 1.540384 1.118519 1.539387 1.555485 1.426775 1.341555 1.156134 1.165693 1.193343 1.362608 1.381913 1.311997 1.282747 1.315004 1.209776 1.208720 1.319473 1.147517 1.327661 1.450091 1.189335 1.545928 1.605418 1.495205 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151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13240 0.85934 0.94853 0.93202 1.11832 1.10540 1.19800 0.35133 0.37983 0.41631 1.13232 0.85933 0.94490 0.91081 1.18762 1.07197 1.17262 0.38358 0.25221 0.33694 1.13233 0.85936 0.94541 0.90222 1.04640 1.19740 1.18506 0.25414 0.38353 0.35592 1.17448 0.81372 0.73611 0.60288 0.89588 0.75556 0.85001 0.13596 0.02807 0.03142 1.17429 0.81391 0.74549 0.40979 0.87442 0.88354 0.85504 -0.09772 -0.04496 -0.00124 1.17443 0.81386 0.75524 0.42431 0.82330 0.90553 0.84401 0.05654 -0.21650 -0.04737 1.17425 0.81420 0.72500 0.71626 0.91911 0.89663 0.89600 0.24222 0.19830 0.20990 1.17445 0.81370 0.77030 0.38396 0.88447 0.79138 0.85104 0.04296 0.02002 0.04754 1.17438 0.81399 0.75049 0.56740 0.90245 0.87766 0.83683 0.04219 0.18091 0.23058 1.17437 0.81402 0.75018 0.55030 0.85424 0.90745 0.85667 0.16502 0.20107 0.12305 1.17438 0.81404 0.75055 0.55511 0.84261 0.91511 0.85649 0.12827 0.18139 0.19744 1.17420 0.81404 0.73530 0.55559 0.89463 0.89371 0.88468 0.11306 0.19958 0.25876 1.17429 0.81410 0.74265 0.55654 0.90777 0.88847 0.84789 0.12093 0.18332 0.17570 1.17448 0.81392 0.77512 0.33657 0.76192 0.90511 0.85834 -0.00706 0.01558 0.03805 1.17441 0.81413 0.75442 0.52764 0.84095 0.90625 0.85726 0.10115 0.10634 0.15485 1.17442 0.81414 0.75405 0.52640 0.84776 0.90783 0.84827 0.16188 0.11167 0.08796 1.17442 0.81417 0.75404 0.53576 0.85192 0.89029 0.86146 0.18287 0.00977 0.17633 1.17435 0.81430 0.74805 0.68816 0.94297 0.85142 0.84219 0.20165 0.14736 0.12675 1.17435 0.81432 0.74805 0.68650 0.91275 0.87483 0.84793 0.19471 0.15328 0.13134 0.50941 0.25034 0.51037 0.26040 0.51086 0.26302 0.51934 0.23236 0.51638 0.24917 0.51409 0.23558 0.49070 0.17849 0.51543 0.23248 0.51200 0.23963 0.51663 0.26201 0.51685 0.26232 0.51637 0.25931 0.51176 0.26969 0.51177 0.27249 0.51279 0.24040 0.51200 0.27012 0.51183 0.26865 0.51301 0.24073 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C 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 -0.441493 -0.252313 -0.261743 -0.024090 0.387434 0.466650 -0.791866 0.220173 -0.376890 -0.396359 -0.415389 -0.523535 -0.411661 0.327970 -0.237400 -0.234383 -0.251031 -0.537196 -0.538061 0.240241 0.229225 0.226115 0.248292 0.234449 0.250322 0.330803 0.252091 0.248365 0.221364 0.220827 0.224318 0.218550 0.215737 0.246816 0.217882 0.219521 0.246266 0.00000 -1.56116586e-01 -4.40547638e-01 8.28256444e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3968 -1.1198 2.1052 2.4173 -102.1574 -105.3569 -105.5526 4.7218 -10.2904 -7.1842 2.1982 -1.0012 -1.1970 4.7218 -10.2904 -7.1842 -27.1823 3.3546 21.8275 16.0309 -38.5108 55.0430 17.8484 9.6404 14.9704 17.5704 -4653.6829 -1037.7198 -1242.8349 211.1351 -140.4492 168.6609 114.3023 -53.5043 153.8778 -989.8638 -914.8960 -368.3858 51.5677 10.3976 46.5390 0 -845.0331472 6.526E-9 4.272E-5 1.6343437,-0.7444013,-0.8899423,3.5105748,-7.6506294,-5.3412834 C01 [X(C16H18O3)] -0.1561166 -0.4405476 0.8282564 @ -0.000005976 0.000060069 0.000055656 0.000007171 0.000003039 -0.000044866 -0.000008949 0.000001478 0.000051498 0.000019575 -0.000147033 -0.000164229 0.000093856 0.000011582 0.000026017 0.000031838 0.000003407 0.000051044 -0.000177851 0.000021684 0.000009596 -0.000014007 -0.000023245 -0.000031741 -0.000065990 0.000042001 0.000034934 0.000046186 0.000008637 0.000071171 -0.000063487 0.000010971 -0.000061771 0.000015437 0.000074883 0.000007014 -0.000009844 0.000022972 -0.000063752 -0.000015508 -0.000084048 0.000031029 -0.000032583 0.000020494 -0.000017662 0.000055403 0.000046162 0.000066900 0.000028831 -0.000061406 -0.000012908 0.000059697 -0.000002577 0.000048366 -0.000025862 0.000028948 -0.000035294 0.000074793 -0.000034104 -0.000012491 0.000024620 -0.000001800 0.000027797 -0.000014592 0.000010704 0.000029519 0.000018491 -0.000003164 -0.000002593 -0.000019930 -0.000005124 -0.000032557 0.000019599 0.000019286 0.000019864 -0.000083318 -0.000003745 -0.000038126 0.000009178 -0.000031801 -0.000014682 0.000016237 0.000019863 0.000035869 0.000016127 0.000000194 -0.000000729 -0.000004343 -0.000009692 -0.000014153 -0.000002508 0.000005126 0.000000144 -0.000013092 0.000000568 -0.000019084 -0.000019980 -0.000004795 -0.000008831 -0.000003161 0.000027716 -0.000017409 0.000020321 -0.000010849 0.000012785 0.000008001 -0.000010157 0.000020740 0.000015618 -0.000006246 -0.000007066 240.16939999999988 AuxInfo=1/0/N:7,19,18,17,15,16,10,11,13,9,12,6,14,5,8,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:37OOOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;s6;s6;s8;s9;s3s12s13;s10;s11;s15s16;s2;s3;s7;s7;s7;s9;s10;s11;s1;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000071654 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:7,19,18,17,15,16,10,11,13,9,12,6,14,5,8,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:37OOOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;s6;s6;s8;s9;s3s12s13;s10;s11;s15s16;s2;s3;s7;s7;s7;s9;s10;s11;s1;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11641.inp" -scrdir="/scratch/" chk=000071654-Freq.chk nprocshared=8 mem=31GB #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 000071654 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 16 16 16 12 12 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 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 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 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| 0.000261 0.000060 0.064782 0.021109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.224504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1425.6757606917 226 528 226 69 69 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:7,19,18,17,15,16,10,11,13,9,12,6,14,5,8,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:37OOOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;s6;s6;s8;s9;s3s12s13;s10;s11;s15s16;s2;s3;s7;s7;s7;s9;s10;s11;s1;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.938801 0.000000 6.358304 4.952581 0.000000 1.490460 2.840849 5.799654 0.000000 2.408418 2.400870 4.263072 1.536913 0.000000 2.510204 2.884608 6.557298 1.549854 2.557120 0.000000 2.445304 4.379001 6.544242 1.551850 2.575922 2.512520 0.000000 3.032873 1.397836 3.763129 2.581476 1.428180 3.118797 3.914794 0.000000 3.481845 3.680223 3.680809 2.583301 1.414347 3.698106 2.905058 2.421931 0.000000 3.830012 3.686406 6.632122 2.566803 3.140375 1.417960 3.091291 3.695076 3.952356 0.000000 2.838100 3.138586 7.570387 2.587793 3.666152 1.414306 3.574174 3.892238 4.951443 2.436909 0.000000 4.329756 2.464900 2.490645 3.892063 2.483121 4.457514 5.056197 1.417906 2.808545 4.801482 5.259669 0.000000 4.658195 4.221763 2.384739 3.891332 2.478367 4.881237 4.308892 2.824761 1.407883 4.999634 6.090199 2.451503 0.000000 4.994720 3.742499 1.405193 4.397332 2.860483 5.184117 5.206740 2.447178 2.429751 5.355530 6.212533 1.415339 1.411461 0.000000 4.969081 4.521264 7.694732 3.873504 4.474427 2.460577 4.373460 4.795504 5.317904 1.412200 2.820561 5.833236 6.269058 6.491520 0.000000 4.250091 4.090446 8.522173 3.886809 4.860073 2.456884 4.725039 4.952816 6.099640 2.816586 1.413443 6.220781 7.172785 7.219637 2.440931 0.000000 5.144290 4.703006 8.586815 4.397212 5.196766 2.848710 5.056735 5.343985 6.260711 2.450124 2.452636 6.481021 7.258331 7.350650 1.414590 1.413693 0.000000 4.252490 1.461032 5.199573 4.299986 3.745010 4.179734 5.839955 2.458676 4.880445 4.835331 4.164167 2.854084 5.115354 4.269238 5.410946 4.825261 5.417601 0.000000 7.096222 5.204148 1.463234 6.671060 5.164209 7.266216 7.627693 4.298550 4.884800 7.377302 8.102035 2.881307 3.724443 2.455858 8.299469 8.955977 9.055061 5.032089 0.000000 2.653210 4.839912 6.429432 2.195539 2.839801 3.483277 1.103911 4.206605 2.824813 4.131128 4.480194 5.197306 4.143129 5.163880 5.452694 5.719995 6.134481 6.277065 7.589828 0.000000 2.706855 4.950973 7.614629 2.180466 3.517571 2.700828 1.106072 4.743752 4.002082 3.354739 3.422213 5.989096 5.408594 6.257644 4.415956 4.463142 4.885388 6.387363 8.651716 1.792214 0.000000 3.432694 4.846635 6.492076 2.222847 2.884251 2.805919 1.103593 4.237857 2.899436 2.842146 4.049813 5.240171 4.213922 5.223061 4.085704 5.000249 5.021139 6.279494 7.647304 1.799395 1.777089 0.000000 3.737271 4.565889 4.532071 2.788891 2.170520 3.966133 2.483434 3.420044 1.093385 4.145422 5.274733 3.901687 2.148147 3.409081 5.527828 6.419732 6.533285 5.858068 5.834959 2.219273 3.568774 2.316939 0.000000 4.207117 4.071484 6.080370 2.758053 2.964299 2.180542 2.997025 3.693066 3.392483 1.097008 3.432772 4.597185 4.352096 4.872148 2.173594 3.913401 3.440409 5.250381 6.961289 3.923116 3.509225 2.424456 3.488200 0.000000 2.424116 3.115857 7.764304 2.783355 3.874324 2.168289 3.838828 4.009364 5.213823 3.426187 1.094719 5.387553 6.342167 6.407933 3.914133 2.180728 3.444479 4.064802 8.242544 4.556292 3.635859 4.552004 5.568083 4.333660 0.000000 0.993650 3.760076 7.323106 2.026536 3.270158 2.744272 2.511064 3.982200 4.262178 4.077761 2.806745 5.308550 5.521745 5.952702 5.095277 4.144854 5.127521 5.030206 8.086651 2.764839 2.347466 3.564034 4.327888 4.561295 2.289769 0.000000 5.053506 2.720570 2.763537 4.761439 3.468400 5.147682 6.037744 2.180844 3.900556 5.493211 5.752611 1.092025 3.442429 2.181960 6.362832 6.593683 6.877734 2.506220 2.557820 6.216627 6.914230 6.253573 4.993706 5.396338 5.825728 6.023323 0.000000 5.557569 5.314921 2.573511 4.772724 3.471014 5.800528 4.920536 3.917852 2.190010 5.809850 7.067415 3.435878 1.093158 2.166508 7.070237 8.138933 8.148700 6.180781 4.033308 4.620370 6.023417 4.698428 2.493451 5.035619 7.343651 6.366120 4.337801 0.000000 5.950677 5.363445 8.002532 4.741582 5.175557 3.449948 5.085559 5.498654 5.825072 2.175701 3.916737 6.375714 6.656658 6.902822 1.096238 3.436895 2.180872 6.173114 8.614663 6.143249 5.179221 4.590356 5.985193 2.497225 5.010074 6.104813 6.891621 7.357971 0.000000 4.860322 4.706683 9.376718 4.762232 5.762144 3.446175 5.619753 5.741249 7.059324 3.912998 2.176372 6.997005 8.120691 8.088243 3.436402 1.096468 2.178925 5.235895 9.714050 6.563911 5.253319 5.990757 7.403661 5.009752 2.509011 4.653111 7.266565 9.115307 4.346116 0.000000 6.208199 5.635966 9.482267 5.493045 6.262001 3.944726 6.107051 6.335775 7.303976 3.444559 3.446955 7.407167 8.253866 8.296256 2.183435 2.183182 1.096019 6.185931 9.878732 7.194277 5.878218 6.016674 7.575055 4.346117 4.352033 6.150132 7.723956 9.129340 2.516848 2.514886 0.000000 4.568765 2.130946 4.977296 4.831969 4.124789 5.000224 6.336594 2.794564 5.117407 5.754389 5.024081 2.855154 5.177612 4.204390 6.445309 5.807136 6.479944 1.107853 4.664679 6.602476 6.938589 6.853187 6.129479 6.083901 4.760805 5.396160 2.317543 6.195732 7.214212 6.172850 7.271343 0.000000 5.071464 2.134303 4.959660 4.838458 4.119089 4.563664 6.327818 2.789636 5.105972 4.907816 4.680812 2.843398 5.160487 4.187932 5.347470 5.145695 5.469754 1.108160 4.653712 6.828856 6.939926 6.594884 6.119891 5.221441 4.801826 5.867114 2.308693 6.177381 5.947339 5.619341 6.145367 1.812611 0.000000 4.456754 2.041639 6.298236 4.663081 4.441627 4.303394 6.209275 3.326445 5.704041 5.042752 3.919252 3.925265 6.095456 5.336067 5.416442 4.393528 5.135850 1.099906 6.107364 6.729545 6.586122 6.716344 6.607410 5.653970 3.712162 5.072569 3.600587 7.176889 6.243454 4.592822 5.808804 1.804311 1.803343 0.000000 7.198333 4.969681 2.134172 6.670150 5.219843 7.030307 7.720368 4.225078 5.119515 7.018494 7.807088 2.869848 4.099062 2.784153 7.789615 8.513601 8.514508 4.650877 1.107947 7.839406 8.705331 7.682880 6.113104 6.653241 8.036524 8.175441 2.352708 4.535967 8.040838 9.254486 9.259446 4.449653 4.057207 5.685914 0.000000 6.850476 4.973664 2.133331 6.658451 5.213397 7.318967 7.715591 4.223755 5.110577 7.629879 8.021169 2.871544 4.092737 2.781531 8.579356 8.935009 9.199922 4.665178 1.107866 7.628175 8.694814 7.891119 6.100748 7.340068 8.017596 7.842001 2.361771 4.527688 9.015535 9.609938 10.047599 4.080676 4.458239 5.703585 1.810571 0.000000 8.115585 6.303084 2.047534 7.670212 6.144879 8.299852 8.537489 5.365650 5.710558 8.348733 9.177010 3.953985 4.432004 3.331584 9.263528 10.022766 10.071478 6.107157 1.100032 8.440781 9.588096 8.502026 6.579544 7.859678 9.331062 9.103570 3.651918 4.501124 9.511963 10.794775 10.877690 5.701717 5.689471 7.171714 1.803822 1.803996 0.000000 C16H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:7,19,18,17,15,16,10,11,13,9,12,6,14,5,8,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:37OOOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;s6;s6;s8;s9;s3s12s13;s10;s11;s15s16;s2;s3;s7;s7;s7;s9;s10;s11;s1;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6463431 0.2359060 0.2148897 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= 11325 NPrTT= 57744 LenC2= 10256 LenP2D= 33253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.75D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -844.726859921519 -844.819840625511 -0.092980703992 -845.010606130662 -0.190765505151 -845.024551194286 -0.013945063624 -845.032562453666 -0.008011259380 -845.033188067816 -0.000625614150 -845.033216596018 -0.000028528202 -845.033225432502 -0.000008836484 -845.033128204445 0.000097228057 -845.033128380785 -0.000000176340 -845.033128541360 -0.000000160575 -845.033128778109 -0.000000236749 -845.033128795432 -0.000000017323 -845.033128796139 -0.000000000707 -845.033128796312 -0.000000000174 -845.033128796253 0.000000000059 -845.033128796 16 8.408190363145e+02 -4.822277988455e+03 1.710750062652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023546. IVT= 175392 IEndB= 175392 NGot= 4160749568 MDV= 3831574451 LenX= 3831574451 LenY= 3831522934 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859060. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 3.79D+02 9.10D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.17D+02 1.88D+00. 111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 4.36D-01 5.33D-02. 111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.93D-04 9.10D-04. 75 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 3.18D-08 1.63D-05. 7 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 3.92D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.81D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 529 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.014 -16.544 173.660 -11.186 7.974 145.991 377.591 -53.072 321.776 -42.083 31.759 288.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2213.300S Thu Jun 8 11:36:35 2017 -18.78985 -18.78444 -18.74758 -9.96504 -9.96206 -9.96139 -9.95074 -9.94698 -9.90432 -9.90243 -9.90130 -9.90068 -9.89801 -9.89742 -9.89697 -9.89507 -9.89237 -9.89056 -9.88758 -0.96569 -0.96373 -0.91701 -0.77397 -0.76539 -0.71327 -0.68400 -0.67178 -0.66397 -0.64841 -0.64731 -0.61689 -0.57260 -0.53715 -0.53563 -0.53174 -0.50733 -0.48345 -0.46373 -0.45135 -0.42895 -0.42358 -0.42123 -0.41255 -0.40696 -0.40035 -0.39084 -0.38598 -0.37863 -0.37742 -0.36539 -0.36323 -0.34777 -0.34179 -0.33564 -0.32395 -0.31569 -0.30938 -0.29797 -0.29192 -0.28951 -0.28684 -0.27373 -0.26436 -0.25096 -0.21603 -0.21357 -0.20805 -0.20270 -0.17658 -0.03113 -0.02899 -0.02223 -0.01958 0.04458 0.04660 0.05422 0.08662 0.09344 0.09445 0.10073 0.10415 0.10732 0.11653 0.13515 0.13790 0.13844 0.14181 0.14787 0.16039 0.16304 0.16633 0.16915 0.17404 0.17765 0.18129 0.18345 0.18995 0.19603 0.20418 0.21029 0.21960 0.22557 0.23479 0.23692 0.24071 0.25620 0.26301 0.26861 0.27558 0.27995 0.28471 0.29015 0.29249 0.30186 0.31470 0.31686 0.32391 0.33240 0.34159 0.35439 0.35987 0.36381 0.36608 0.36782 0.37234 0.38078 0.38642 0.40108 0.40236 0.40841 0.41628 0.42031 0.42822 0.43167 0.43775 0.44174 0.45126 0.45712 0.45978 0.47491 0.47603 0.49282 0.50352 0.51551 0.52766 0.53516 0.55018 0.56242 0.57840 0.59286 0.61476 0.62217 0.63306 0.64164 0.64816 0.65315 0.67400 0.67755 0.72677 0.73558 0.74589 0.77748 0.78384 0.78734 0.81887 0.84280 0.84665 0.86416 0.88882 0.89059 0.90917 0.91241 0.93263 0.94249 0.96616 0.98093 0.98918 1.00595 1.03123 1.04064 1.04922 1.05232 1.06421 1.06750 1.07323 1.09465 1.10878 1.12105 1.13017 1.13512 1.14569 1.15937 1.17122 1.20538 1.21400 1.25162 1.26399 1.29030 1.33575 1.35357 1.41179 1.45443 1.50403 1.51405 1.76437 1.80513 1.85090 22.28502 22.39013 22.51035 22.52417 22.55963 22.56970 22.57895 22.60418 22.62255 22.66834 22.69482 22.70080 22.72445 22.73425 22.78860 22.80869 41.54840 41.56659 41.59491 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C 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 -0.441571 -0.252296 -0.261795 -0.024127 0.387310 0.466934 -0.791796 0.220236 -0.376965 -0.396514 -0.415297 -0.523847 -0.411477 0.328316 -0.237445 -0.234485 -0.250983 -0.537184 -0.538111 0.240239 0.229207 0.226123 0.248313 0.234463 0.250198 0.330794 0.252147 0.248313 0.221371 0.220864 0.224290 0.218539 0.215718 0.246820 0.217891 0.219538 0.246269 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 18 19 O O O C C C C C C C C C C C C C C C C -0.110777 -0.252296 -0.261795 -0.024127 0.387310 0.466934 -0.096227 0.220236 -0.128653 -0.162052 -0.165099 -0.271701 -0.163164 0.328316 -0.016073 -0.013621 -0.026693 0.143894 0.145587 0.00000 -1.17619398e-01 -9.35087481e-01 1.27644151e-01 2.26013525e+02 -1.65437921e+01 1.73659980e+02 -1.11856492e+01 7.97391756e+00 1.45990855e+02 -9.4344 -4.8664 0.0004 0.0009 0.0010 5.3167 27.1654 34.4736 44.8349 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5019 34.4624 44.8264 70.7143 96.2936 124.1165 157.0583 165.6034 180.9888 183.4307 225.0747 244.5171 256.7926 271.5177 276.6132 279.0120 308.7992 326.5825 340.3956 365.1693 404.6460 426.8966 452.7831 473.7964 483.3542 518.6849 528.8530 562.3035 602.7398 616.2223 628.3970 669.4102 703.1468 705.2679 733.9228 769.3399 798.6719 812.8655 826.7957 849.9728 872.0875 896.7286 918.2038 946.5083 972.7277 987.2896 989.1750 992.9411 1009.3110 1021.1600 1036.7234 1053.4117 1066.5089 1092.7483 1109.4931 1110.6363 1115.3514 1148.6902 1156.6321 1166.7545 1169.4507 1181.4306 1185.2484 1211.7780 1260.1784 1289.5696 1306.5356 1317.2770 1377.6380 1380.1244 1387.4790 1402.5104 1431.8076 1432.4002 1446.5725 1466.1121 1467.8761 1469.4002 1471.9818 1474.3518 1474.8396 1481.3075 1505.2644 1589.5620 1591.2512 1609.8887 1614.3723 2952.7551 2955.3145 2983.3895 3040.0963 3041.8641 3074.7411 3094.6108 3114.5241 3121.7874 3121.9854 3122.3200 3135.6410 3150.0342 3156.4257 3161.5778 3177.4819 3179.9047 3519.8348 3.8599 4.5688 4.0674 3.3741 3.8491 3.7943 4.2795 3.3425 2.4935 2.5586 2.2781 1.7219 3.5233 1.3184 2.3602 1.7209 2.6505 1.2324 2.6191 5.0025 2.8081 4.0923 3.2998 3.7620 4.4626 5.8069 5.0314 3.4742 4.3300 6.4024 3.4119 5.3952 2.6395 2.6655 2.5032 2.0271 1.9238 2.1118 1.9020 1.2613 2.7978 5.2306 1.4752 1.3519 1.4106 1.9733 8.5141 2.3388 3.6771 2.7021 3.3089 1.7043 1.7988 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