Gaussian 09 GINC-KIMIK2071 CBGUSER 000266616 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:20,14,16,18,15,19,11,12,13,7,9,10,17,5,4,6,8,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35O1ONC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;;s1s4s7;s3s4;s7;s5;s6;s10;s11;s10;s12s14;s2s13;s15;s17s18;s2;s7;s7;s9;s3;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7163.inp" -scrdir="/scratch/" chk=000266616.chk nprocshared=4 mem=3GB #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 000266616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 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 15.9949146 15.9949146 14.0030740 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 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 0 0 2 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 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 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 7 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 8 17 20 6 9 24 5 8 9 6 11 12 8 10 21 22 23 13 15 14 25 16 26 17 27 16 28 18 29 30 19 19 31 32 33 34 35 1.215 1.378 1.448 1.4153 1.3954 1.0023 1.4469 1.461 1.3949 1.4323 1.4071 1.4067 1.5271 1.4989 1.1165 1.1091 1.082 1.3967 1.4081 1.3846 1.0931 1.3855 1.0844 1.4089 1.086 1.4193 1.0891 1.3937 1.0891 1.0893 1.3995 1.4001 1.0911 1.0829 1.0939 1.0935 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 9 5 5 8 4 4 6 3 3 5 8 8 8 10 10 21 1 1 4 3 3 4 7 7 13 5 5 14 6 6 16 10 10 17 11 11 16 10 10 18 12 12 14 2 2 13 15 15 19 17 17 18 2 2 2 33 33 34 2 3 3 3 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 19 19 19 20 20 20 20 20 20 20 9 24 24 8 9 9 6 11 11 5 12 12 10 21 22 21 22 22 4 7 7 4 23 23 13 15 15 14 25 25 16 26 26 17 27 27 16 28 28 18 29 29 14 30 30 13 19 19 19 31 31 18 32 32 33 34 35 34 35 35 117.9195 108.6678 125.2604 126.0645 124.1839 107.2687 128.5461 107.1439 133.4809 119.3752 107.3121 130.5924 122.0955 113.2259 108.4215 109.0591 108.8524 112.072 104.8107 123.0907 119.4555 117.4312 109.6069 121.8411 128.5492 119.9992 119.9009 120.0961 118.3995 119.0836 122.5166 116.9613 121.2343 121.8044 118.588 122.1594 119.2396 121.522 119.9204 118.5576 120.0665 119.7453 120.188 121.6463 119.7889 118.5647 112.371 125.4625 122.1638 121.1054 119.6559 119.2387 117.9799 121.8991 120.1207 110.3304 110.3234 101.8124 111.9174 110.9449 111.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 17 17 17 9 9 24 24 6 6 24 24 8 8 9 9 5 5 9 9 5 5 8 8 4 4 11 11 4 4 6 6 3 3 5 5 10 10 21 21 22 22 8 8 21 21 22 22 7 7 15 15 7 7 13 13 5 5 25 25 6 6 26 26 10 10 27 27 11 11 28 28 10 10 29 29 2 2 13 13 15 15 31 31 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 20 20 20 6 6 6 6 9 9 9 9 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 11 11 11 11 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 13 19 33 34 35 5 12 5 12 4 23 4 23 6 11 6 11 1 7 1 7 3 23 3 23 3 12 3 12 14 25 14 25 16 26 16 26 1 4 1 4 1 4 13 15 13 15 13 15 17 27 17 27 18 29 18 29 16 28 16 28 14 30 14 30 2 19 2 19 12 30 12 30 19 31 19 31 18 32 18 32 17 32 17 32 -177.8943 2.6997 61.0098 -63.1652 178.8465 -0.0057 -179.982 -179.0674 0.9562 0.1689 -179.2626 179.2211 -0.2103 179.8702 -0.1514 0.2526 -179.769 -4.8295 173.4283 174.7036 -7.0386 -0.2612 179.1213 -179.8567 -0.4742 -0.1516 179.8273 179.8664 -0.1547 -179.8572 0.3404 0.1191 -179.6833 -179.9493 0.0209 0.0774 -179.9524 -116.881 64.7953 4.0197 -174.3039 117.606 -60.7176 -129.6125 51.0975 109.7307 -69.5593 -5.7326 174.9774 -179.2483 -0.5685 0.0403 178.7202 179.3112 -0.5422 0.0219 -179.8316 -0.0154 -179.9633 179.7798 -0.1681 0.0303 179.9862 -179.9397 0.0162 -179.5942 -0.1657 1.6866 -178.8849 -0.0625 179.981 179.886 -0.0704 0.0367 -179.9604 179.8895 -0.1077 179.5722 -0.6468 0.221 -179.998 -0.1543 -179.9393 179.8429 0.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 9840 LenP2D= 31880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.74D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00672 0.01042 0.01202 0.01559 0.01595 0.01608 0.01693 0.01753 0.01850 0.01949 0.01978 0.01989 0.02023 0.02033 0.02035 0.02048 0.02072 0.02081 0.02091 0.02117 0.02126 0.02135 0.02149 0.02183 0.02190 0.03364 0.04331 0.05043 0.06275 0.09618 0.09921 0.10591 0.13106 0.15504 0.15640 0.15933 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16007 0.16028 0.16035 0.16456 0.18728 0.21121 0.21922 0.22090 0.22556 0.22904 0.23373 0.23565 0.24279 0.24650 0.24986 0.25084 0.25213 0.25956 0.28753 0.30751 0.31824 0.32707 0.33146 0.33938 0.34383 0.34456 0.34483 0.34710 0.34895 0.34921 0.34947 0.35273 0.35463 0.35587 0.35699 0.35825 0.36372 0.36748 0.39329 0.41245 0.41592 0.41679 0.41856 0.42199 0.43691 0.44552 0.44637 0.45370 0.45823 0.46177 0.46747 0.46966 0.47477 0.49301 0.50824 0.81779 RFO step: Lambda=-4.60871787D-08. 1 2 3 0.00155257 0.00000118 0.00000000 0.00000078 0.00000050 0.00000050 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 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 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 2.40681 2.65755 2.76712 2.66379 2.62099 1.92466 2.76237 2.77177 2.65914 2.71266 2.68013 2.66521 2.91741 2.88900 2.08864 2.08929 2.05594 2.66606 2.68743 2.66440 2.06512 2.66566 2.07044 2.67901 2.07170 2.69406 2.07042 2.66184 2.06990 2.07052 2.67507 2.67552 2.07103 2.06721 2.09292 2.09333 2.07871 2.05001 1.91488 2.18405 2.18416 2.21023 1.85987 2.21305 1.87052 2.33409 2.07858 1.86880 2.26989 2.14450 1.97074 1.84737 1.92348 1.91968 1.91734 1.88219 2.12027 2.08601 2.07688 1.91071 2.11379 2.25830 2.10511 2.09800 2.08000 2.06732 2.08778 2.12808 2.04170 2.12896 2.11252 2.10464 2.11621 2.06217 2.12000 2.08576 2.07742 2.09305 2.08673 2.10341 2.11428 2.08391 2.08500 2.00657 2.17497 2.10164 2.11593 2.08906 2.07820 2.07112 2.11876 2.09330 1.94307 1.94450 1.83553 1.91091 1.91434 1.91415 -3.11760 0.02376 1.06108 -1.07754 3.13310 0.00155 -3.14063 -3.12556 0.01545 0.00018 -3.11418 3.12728 0.01292 3.13624 -0.00613 0.00270 -3.13967 -0.02747 3.12260 3.10448 -0.02864 -0.00179 3.10963 -3.13531 -0.02389 -0.00260 3.13952 3.13964 -0.00142 -3.14049 0.00289 0.00025 -3.13955 -3.13921 0.00165 0.00172 -3.14060 -1.81681 1.31648 0.28428 -2.86561 2.31498 -0.83492 -2.23852 0.91594 1.98544 -1.14329 -0.08372 3.07073 -3.12976 -0.00842 -0.00090 3.12045 3.12856 -0.01454 -0.00036 3.13973 0.00052 -3.14061 3.14029 -0.00084 -0.00090 3.14059 3.14141 -0.00029 -3.14056 0.00126 0.02067 -3.12070 -0.00020 3.14150 3.14094 -0.00055 0.00128 -3.14045 -3.13879 0.00267 3.14150 -0.00159 -0.00035 3.13975 -0.00092 -3.14104 3.14081 0.00069 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00007 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00003 -0.00001 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0.00006 0.00005 0.00008 0.00001 0.00004 -0.00017 -0.00010 -0.00008 0.00000 0.00110 0.00106 0.00104 0.00100 0.00109 0.00105 0.00027 0.00036 0.00034 0.00043 0.00017 0.00026 0.00013 0.00017 0.00005 0.00008 -0.00012 -0.00014 -0.00003 -0.00005 -0.00005 0.00000 -0.00008 -0.00003 0.00003 0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00007 -0.00006 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00002 -0.00004 0.00004 -0.00013 -0.00005 0.00000 -0.00003 -0.00001 -0.00001 -0.00012 -0.00003 0.00004 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00000 0.00007 -0.00002 0.00005 -0.00003 -0.00008 0.00000 0.00008 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00007 -0.00006 0.00009 0.00000 0.00006 -0.00002 -0.00001 0.00002 -0.00001 0.00002 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-0.00068 -0.00060 -0.00062 -0.00054 -0.00009 0.00003 -0.00016 -0.00004 0.00046 0.00036 0.00052 0.00042 0.00055 0.00015 0.00049 0.00008 -0.00018 0.00010 -0.00009 0.00019 -0.00055 -0.00053 -0.00004 -0.00002 0.00130 0.00118 0.00116 0.00104 0.00120 0.00108 0.00166 0.00168 0.00184 0.00187 0.00167 0.00169 -0.00009 -0.00004 -0.00011 -0.00006 0.00011 -0.00006 0.00014 -0.00004 0.00006 0.00004 -0.00022 -0.00024 0.00002 0.00001 -0.00001 -0.00001 0.00006 0.00005 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00010 -0.00007 0.00007 0.00010 -0.00003 -0.00008 -0.00001 -0.00006 0.00004 0.00009 0.00001 0.00006 2.40678 2.65756 2.76713 2.66375 2.62104 1.92461 2.76243 2.77160 2.65908 2.71265 2.68007 2.66519 2.91741 2.88884 2.08859 2.08930 2.05592 2.66602 2.68738 2.66437 2.06511 2.66561 2.07041 2.67896 2.07168 2.69400 2.07041 2.66181 2.06988 2.07050 2.67502 2.67547 2.07101 2.06719 2.09288 2.09330 2.07870 2.04999 1.91487 2.18414 2.18408 2.21000 1.85987 2.21328 1.87049 2.33415 2.07854 1.86882 2.26982 2.14454 1.97074 1.84725 1.92342 1.91963 1.91745 1.88231 2.12023 2.08595 2.07697 1.91072 2.11369 2.25839 2.10514 2.09798 2.08000 2.06731 2.08783 2.12805 2.04168 2.12894 2.11256 2.10467 2.11619 2.06216 2.12005 2.08571 2.07743 2.09302 2.08667 2.10350 2.11425 2.08394 2.08499 2.00653 2.17503 2.10162 2.11596 2.08908 2.07815 2.07111 2.11883 2.09324 1.94303 1.94445 1.83553 1.91090 1.91440 1.91420 -3.11721 0.02416 1.06070 -1.07784 3.13277 0.00127 -3.14047 -3.12598 0.01547 0.00006 -3.11421 3.12731 0.01304 3.13556 -0.00673 0.00208 -3.14021 -0.02756 3.12263 3.10432 -0.02868 -0.00133 3.10998 -3.13479 -0.02347 -0.00205 3.13967 3.14012 -0.00134 -3.14066 0.00299 0.00017 -3.13937 -3.13976 0.00113 0.00167 -3.14062 -1.81550 1.31766 0.28545 -2.86457 2.31618 -0.83383 -2.23686 0.91762 1.98729 -1.14142 -0.08206 3.07242 -3.12984 -0.00845 -0.00101 3.12038 3.12867 -0.01460 -0.00022 3.13969 0.00058 -3.14056 3.14007 -0.00108 -0.00088 3.14060 3.14141 -0.00029 -3.14050 0.00131 0.02068 -3.12070 -0.00022 3.14148 3.14093 -0.00055 0.00117 -3.14052 -3.13872 0.00277 3.14147 -0.00167 -0.00036 3.13969 -0.00088 -3.14095 3.14082 0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.005628 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.200779e-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 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 7 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 8 17 20 6 9 24 5 8 9 6 11 12 8 10 21 22 23 13 15 14 25 16 26 17 27 16 28 18 29 30 19 19 31 32 33 34 35 1.2736 1.4063 1.4643 1.4096 1.387 1.0185 1.4618 1.4668 1.4072 1.4355 1.4183 1.4104 1.5438 1.5288 1.1053 1.1056 1.088 1.4108 1.4221 1.4099 1.0928 1.4106 1.0956 1.4177 1.0963 1.4256 1.0956 1.4086 1.0953 1.0957 1.4156 1.4158 1.0959 1.0939 1.1075 1.1077 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 6 6 9 5 5 8 4 4 6 3 3 5 8 8 8 10 10 21 1 1 4 3 3 4 7 7 13 5 5 14 6 6 16 10 10 17 11 11 16 10 10 18 12 12 14 2 2 13 15 15 19 17 17 18 2 2 2 33 33 34 2 3 3 3 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 19 19 19 20 20 20 20 20 20 20 9 24 24 8 9 9 6 11 11 5 12 12 10 21 22 21 22 22 4 7 7 4 23 23 13 15 15 14 25 25 16 26 26 17 27 27 16 28 28 18 29 29 14 30 30 13 19 19 19 31 31 18 32 32 33 34 35 34 35 35 117.4568 109.7144 125.137 125.143 126.6368 106.5627 126.7987 107.1728 133.7336 119.0937 107.0742 130.0553 122.8705 112.9149 105.8467 110.2072 109.9894 109.8555 107.8417 121.4825 119.5194 118.9963 109.4757 121.1113 129.3908 120.6139 120.2068 119.1752 118.4487 119.6212 121.9299 116.9811 121.9804 121.0385 120.5867 121.2499 118.1536 121.4668 119.5055 119.0277 119.9229 119.5606 120.5165 121.1391 119.3994 119.4615 114.9683 124.6167 120.4151 121.2336 119.6945 119.072 118.6664 121.3963 119.9373 111.3295 111.4116 105.1683 109.4872 109.6833 109.6728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 20 20 17 17 17 9 9 24 24 6 6 24 24 8 8 9 9 5 5 9 9 5 5 8 8 4 4 11 11 4 4 6 6 3 3 5 5 10 10 21 21 22 22 8 8 21 21 22 22 7 7 15 15 7 7 13 13 5 5 25 25 6 6 26 26 10 10 27 27 11 11 28 28 10 10 29 29 2 2 13 13 15 15 31 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 17 17 20 20 20 6 6 6 6 9 9 9 9 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 11 11 11 11 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 13 19 33 34 35 5 12 5 12 4 23 4 23 6 11 6 11 1 7 1 7 3 23 3 23 3 12 3 12 14 25 14 25 16 26 16 26 1 4 1 4 1 4 13 15 13 15 13 15 17 27 17 27 18 29 18 29 16 28 16 28 14 30 14 30 2 19 2 19 12 30 12 30 19 31 19 31 18 32 18 32 17 32 17 -178.6251 1.3612 60.7954 -61.7382 179.5134 0.0885 -179.9449 -179.0812 0.8855 0.0103 -178.4294 179.1799 0.7403 179.6933 -0.3514 0.1548 -179.8899 -1.5741 178.9116 177.8735 -1.6409 -0.1028 178.1686 -179.6403 -1.3689 -0.1489 179.8815 179.888 -0.0816 -179.9366 0.1656 0.0146 -179.8832 -179.8636 0.0948 0.0984 -179.9432 -104.0954 75.4287 16.2883 -164.1876 132.6387 -47.8372 -128.2577 52.4793 113.7576 -65.5054 -4.7971 175.9399 -179.322 -0.4822 -0.0515 178.7883 179.2532 -0.8333 -0.0204 179.8931 0.0299 -179.9436 179.9252 -0.0483 -0.0515 179.9424 179.9897 -0.0163 -179.9409 0.0722 1.1841 -178.8029 -0.0112 179.9949 179.9624 -0.0316 0.0732 -179.9344 -179.8395 0.1529 179.9944 -0.0912 -0.0199 179.8945 -0.0526 -179.9683 179.955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:20,14,16,18,15,19,11,12,13,7,9,10,17,5,4,6,8,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35O1ONC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;;s1s4s7;s3s4;s7;s5;s6;s10;s11;s10;s12s14;s2s13;s15;s17s18;s2;s7;s7;s9;s3;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.967301 0.000000 4.619698 6.085099 0.000000 2.355595 5.945596 2.280196 0.000000 2.944193 7.244664 2.293702 1.446941 0.000000 4.313992 7.302589 1.415324 2.316655 1.432291 0.000000 2.373421 4.821887 4.413888 2.553866 3.919015 4.840530 0.000000 1.214979 5.913159 3.705416 1.460968 2.569728 3.725330 1.527136 0.000000 3.660513 5.131971 1.395389 1.394936 2.288627 2.283532 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0.000000 5.061093 10.689190 5.270541 4.792693 3.425462 3.883342 6.994461 5.455363 5.699027 7.713016 2.170235 3.450674 8.735333 1.095618 7.671752 2.179134 9.616031 8.657306 9.590366 11.747010 7.434373 7.393797 6.781094 6.021656 2.527644 4.357350 9.044781 0.000000 2.914040 5.322923 5.659285 3.830533 4.768442 5.797733 2.756460 2.866612 4.557251 2.181558 5.217239 6.994144 3.434577 6.495946 1.095341 7.275008 3.920872 2.179629 3.453246 6.210691 2.872546 3.821334 4.636366 6.454888 4.824978 7.844742 4.356404 7.077525 0.000000 6.571116 10.799822 4.700559 5.354168 3.925363 3.404400 7.912635 6.504985 5.679915 8.472969 3.455963 2.169727 9.181466 2.183908 8.617927 1.095671 9.961595 9.440558 10.091090 11.791081 8.616614 8.077072 6.717723 5.070958 4.367855 2.513436 9.348275 2.496159 8.297430 0.000000 5.367193 4.659648 6.932425 5.701092 6.583920 7.282311 4.728478 5.105754 5.987843 3.442776 7.154773 8.388920 3.908488 8.259471 2.171321 8.815482 3.426812 1.095941 2.171075 4.961361 4.985169 5.589514 5.825524 7.491377 6.940664 9.058265 5.004189 8.871999 2.507699 9.762179 0.000000 6.918017 2.793333 7.226290 6.577080 7.641504 7.987717 5.474751 6.244058 6.325067 3.946051 8.557711 9.143044 3.457877 9.631117 3.446790 9.895005 2.194077 2.178779 1.093922 2.589976 5.935154 5.947247 5.782839 7.492313 8.573733 9.588785 4.346719 10.423252 4.349513 10.845061 2.494292 0.000000 8.487365 2.133201 8.331149 7.940017 9.161874 9.358145 6.534552 7.634699 7.404432 5.131900 10.257711 10.571494 4.084148 11.365298 5.184506 11.508560 2.773681 4.228263 2.876660 1.107527 6.958776 6.661283 6.578601 8.409330 10.338982 10.893711 4.493326 12.249588 6.214376 12.478813 4.756818 2.394016 0.000000 8.337226 2.134382 7.362179 7.378994 8.434126 8.406878 6.563839 7.394402 6.675279 5.151762 9.577983 9.494628 4.103540 10.535232 5.197815 10.500293 2.781720 4.231853 2.873209 1.107742 7.230251 6.672259 5.915847 7.308501 9.823716 9.694177 4.524250 11.457678 6.227760 11.398742 4.755101 2.372664 1.808938 0.000000 9.077785 2.048681 8.031604 8.090148 9.279523 9.225869 6.978500 8.047261 7.267655 5.727462 10.518399 10.382976 4.429533 11.538132 6.114527 11.479913 3.331171 5.368914 3.961825 1.100005 7.573321 6.848229 6.330053 7.902716 10.763113 10.543984 4.472506 12.508833 7.202462 12.411744 6.057720 3.683818 1.804804 1.804863 0.000000 0.7049153 0.1643770 0.1483448 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 58435 LenC2= 9763 LenP2D= 31494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.547138028838 -860.536401057783 0.010736971054 -860.742204448515 -0.205803390732 -860.761455353970 -0.019250905455 -860.868778401152 -0.107323047182 -860.871437917781 -0.002659516629 -860.872403064365 -0.000965146584 -860.872556341822 -0.000153277457 -860.872564191318 -0.000007849496 -860.872494225509 0.000069965809 -860.872494475500 -0.000000249991 -860.872494276232 0.000000199268 -860.872495421827 -0.000001145595 -860.872495507056 -0.000000085229 -860.872495513699 -0.000000006643 -860.872495513824 -0.000000000125 -860.872495513906 -0.000000000082 -860.872495513910 -0.000000000005 -860.872495514 18 8.575220924469e+02 -4.836088679547e+03 1.702572790559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.06509145e-01 8.92026617e-01 -2.01581453e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 6 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 -0.036142040 -0.001699349 0.074217297 0.003853107 -0.006074729 -0.010141882 -0.003107044 -0.006339691 0.022347565 -0.003662112 0.001525269 0.003851892 0.001977563 0.003161059 -0.008919579 0.004687301 -0.001354957 -0.002382308 0.004049180 -0.018773712 0.006242480 0.032996394 -0.003584057 -0.061918268 -0.002347167 0.001702487 -0.009414341 -0.001522036 -0.006543782 -0.003527555 0.010903418 -0.008451824 0.011417474 0.013100732 -0.001753290 -0.011183266 0.001512824 0.007381970 0.007200904 -0.014599481 0.005969323 -0.000102343 -0.003503131 0.001790185 0.006483572 -0.014011168 0.002740340 0.009721596 -0.005021985 -0.009431684 -0.004502115 0.000872981 0.008647228 0.007325136 0.003408491 0.002304679 -0.001465871 -0.001726214 -0.010647810 -0.007878941 -0.005901619 0.004787400 -0.002029124 0.001264073 0.003298928 -0.002296594 0.003223797 0.000466632 -0.002882955 0.002214913 0.003862767 -0.013741530 -0.000836657 0.000463203 0.000041342 -0.002589338 0.003251988 -0.006711002 -0.000441338 -0.004223635 -0.003605247 -0.003042789 0.000185192 0.003320394 -0.002602833 0.000374801 0.003399822 -0.003817401 0.002068655 -0.001428549 0.000601817 0.002764622 0.001876559 0.005438112 0.004563177 -0.002345767 0.007525421 0.003369667 0.003717305 0.001138724 0.009212337 -0.002174331 0.006105506 0.004986609 -0.002511771 0.074217297 0.012242483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.884643705379 -860.884679278710 -0.000035573331 -860.884678990188 0.000000288523 -860.884679402105 -0.000000411917 -860.884679446047 -0.000000043942 -860.884679463415 -0.000000017368 -860.884679463560 -0.000000000145 -860.884679463599 -0.000000000039 -860.884679463636 -0.000000000037 -860.884679464 9 8.565942072071e+02 -4.788438807133e+03 1.679317009354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V -18.793692 -18.736990 -14.062958 -9.978272 -9.964948 -9.953898 -9.953190 -9.946734 -9.919704 -9.912267 -9.910171 -9.909630 -9.907312 -9.905920 -9.905453 -9.902397 -9.901731 -9.899409 -9.898188 -9.894868 -0.968544 -0.930334 -0.913753 -0.778127 -0.768343 -0.730660 -0.706769 -0.685990 -0.674644 -0.662777 -0.636835 -0.631452 -0.582713 -0.570421 -0.546777 -0.539459 -0.526187 -0.495181 -0.479356 -0.461881 -0.445443 -0.434074 -0.432968 -0.424150 -0.414372 -0.407711 -0.397755 -0.389148 -0.386556 -0.383418 -0.376449 -0.372413 -0.366228 -0.353086 -0.333924 -0.329620 -0.326963 -0.316805 -0.313899 -0.302562 -0.302034 -0.300481 -0.279970 -0.272848 -0.248753 -0.224388 -0.209869 -0.195039 -0.192776 -0.186520 -0.078345 -0.042729 -0.033722 -0.027064 -0.015760 0.038502 0.041022 0.048919 0.082611 0.089326 0.096886 0.100568 0.103887 0.118485 0.122743 0.133198 0.137457 0.138511 0.148241 0.150688 0.157958 0.161079 0.165358 0.165788 0.172034 0.178494 0.191549 0.192672 0.199814 0.205424 0.212608 0.221732 0.228362 0.232212 0.236311 0.253732 0.259241 0.266639 0.271811 0.276811 0.283517 0.290051 0.291719 0.298057 0.310405 0.315761 0.320403 0.329531 0.338515 0.341829 0.349455 0.352644 0.353581 0.359420 0.362075 0.365914 0.368375 0.380060 0.382527 0.392272 0.394838 0.400202 0.403599 0.407612 0.409484 0.420391 0.420706 0.424764 0.429512 0.436958 0.440541 0.454589 0.466663 0.472996 0.492399 0.500076 0.511970 0.524858 0.528923 0.539397 0.553126 0.562783 0.581813 0.586779 0.596445 0.600638 0.614900 0.623135 0.632087 0.643605 0.655665 0.663145 0.693785 0.706342 0.716182 0.740538 0.750841 0.767430 0.790406 0.805222 0.810285 0.826027 0.837069 0.854559 0.859344 0.863720 0.907760 0.914327 0.923928 0.927991 0.962387 0.966506 0.984171 1.002290 1.019156 1.032402 1.040268 1.042038 1.059792 1.074571 1.081373 1.093616 1.100190 1.125926 1.142561 1.160043 1.175717 1.213681 1.221191 1.228980 1.280763 1.301020 1.321277 1.332653 1.397827 1.452367 1.477400 1.488012 1.719885 1.780530 22.268210 22.350282 22.498013 22.510061 22.544709 22.558742 22.568890 22.579277 22.600621 22.646555 22.659143 22.668685 22.685682 22.708043 22.748904 22.783206 22.796391 31.484228 41.556184 41.572793 29.116601 29.117180 22.044997 15.956116 15.956853 15.954712 15.958364 15.953972 15.956210 15.955247 15.952858 15.952083 15.955700 15.956598 15.954777 15.954681 15.953547 15.955986 15.954848 15.954509 2.538506 2.572393 1.874606 1.528600 1.560559 1.659622 1.566597 1.635866 1.679072 1.664784 1.642067 1.646029 1.511832 1.575568 1.468958 1.559663 1.606031 1.272742 1.429444 1.571138 1.462716 1.345193 1.416451 1.351972 1.158118 1.383597 1.228655 1.327286 1.178059 1.267522 1.428988 1.247096 1.624999 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13253 0.85916 0.97321 0.87512 1.23394 1.05698 1.07427 0.41034 0.38826 0.24140 1.13233 0.85936 0.94500 0.90239 1.10971 1.20276 1.11617 0.28772 0.39443 0.32747 1.15914 0.83112 0.82855 0.73006 1.01151 1.10286 1.00295 0.18906 0.38228 0.17189 1.17427 0.81386 0.74472 0.45776 0.88728 0.85732 0.89383 -0.06558 0.16601 -0.14940 1.17431 0.81381 0.75106 0.45813 0.88815 0.82230 0.91084 -0.03093 0.14794 -0.08828 1.17433 0.81393 0.75978 0.31879 0.87120 0.85303 0.86795 -0.02036 0.14356 0.00214 1.17422 0.81409 0.72109 0.72658 0.86076 0.88770 0.95051 0.09296 0.16237 0.26841 1.17462 0.81375 0.78645 0.36887 0.86170 0.73601 0.86338 0.08090 0.13864 0.06022 1.17438 0.81402 0.75603 0.56095 0.87382 0.80190 0.90736 0.13580 0.21290 0.11717 1.17443 0.81401 0.75767 0.38319 0.83363 0.85754 0.87892 0.02747 -0.09202 -0.17460 1.17438 0.81401 0.75286 0.57176 0.87694 0.78467 0.94936 0.08378 0.19374 0.19219 1.17433 0.81416 0.74595 0.53447 0.87968 0.81835 0.93454 0.08179 0.21532 0.15661 1.17432 0.81402 0.74459 0.57231 0.86012 0.88099 0.89680 0.19676 0.23664 0.21390 1.17441 0.81414 0.75305 0.52876 0.89158 0.79726 0.91627 0.10448 0.20142 0.06142 1.17435 0.81407 0.74773 0.56712 0.86548 0.86175 0.89867 0.15528 0.10503 0.21694 1.17442 0.81417 0.75499 0.52761 0.89708 0.79964 0.90319 0.14738 0.22489 -0.03053 1.17448 0.81398 0.77659 0.31831 0.84221 0.90646 0.77627 0.03095 -0.00278 0.01970 1.17442 0.81409 0.75451 0.53649 0.84645 0.87630 0.87877 0.07486 0.15537 0.09852 1.17431 0.81414 0.74467 0.54580 0.88241 0.87443 0.88155 0.20296 0.17790 0.08955 1.17435 0.81432 0.74817 0.68628 0.80597 0.87336 0.95527 0.11524 0.14997 0.21405 0.50568 0.23883 0.51163 0.27134 0.51261 0.20979 0.49217 0.19483 0.50996 0.20254 0.51465 0.25483 0.51270 0.23401 0.51570 0.25961 0.51356 0.22658 0.51585 0.26025 0.51600 0.26121 0.51563 0.24209 0.51154 0.26575 0.51182 0.26847 0.51316 0.24360 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C 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 -0.245218 -0.277357 -0.409416 0.219935 0.152660 0.215639 -0.658698 0.115468 -0.354331 0.539743 -0.393702 -0.355192 -0.590449 -0.242795 -0.406413 -0.212842 0.343842 -0.209782 -0.387736 -0.536973 0.255491 0.217035 0.277602 0.313000 0.287502 0.230520 0.253285 0.224685 0.259864 0.223899 0.222788 0.242281 0.222713 0.219709 0.243244 0.00000 6.59588834e-01 7.22852810e-01 -2.12775622e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6765 1.8373 -5.4082 5.9527 -97.8038 -115.6365 -111.1430 3.0286 2.8479 1.9836 10.3906 -7.4420 -2.9486 3.0286 2.8479 1.9836 45.7269 20.0037 -95.2143 7.4067 92.3067 -58.1752 -14.0654 33.8871 -15.8128 -7.0189 -6722.3473 -750.2963 -1423.3741 256.2248 6.0584 225.5415 92.7805 339.1340 124.2457 -1385.6150 -1337.9637 -372.7462 -19.1175 124.8310 66.4343 0 -860.8846795 5.842E-9 1.709E-5 7.7251671,-5.532977,-2.1921901,2.2517067,2.1173558,1.4747496 C01 [X(C17H15N1O2)] 0.6595888 0.7228528 -2.1277562 @ 0.000010160 0.000005957 -0.000024735 -0.000013462 0.000001840 -0.000008368 -0.000018099 0.000018811 -0.000036302 0.000069892 -0.000004601 0.000014010 -0.000031022 -0.000013986 0.000031079 0.000008135 0.000034091 0.000016067 0.000041599 0.000044903 0.000001224 -0.000048214 0.000020251 -0.000024061 -0.000006004 -0.000034937 0.000021966 -0.000026229 -0.000021773 0.000012908 -0.000010578 -0.000015694 -0.000023790 -0.000008070 -0.000000594 0.000000000 0.000006777 0.000016681 -0.000011128 0.000010649 0.000013452 -0.000023871 0.000018167 -0.000014075 0.000003250 0.000009055 -0.000005899 0.000007030 -0.000003330 0.000010150 0.000030179 -0.000002825 -0.000011451 -0.000019820 -0.000003943 -0.000010467 -0.000012130 0.000017838 0.000002151 0.000009053 -0.000014219 0.000021795 0.000004286 -0.000004247 -0.000013108 -0.000002894 -0.000012182 0.000002197 0.000002911 0.000006313 -0.000008555 0.000023948 -0.000000183 0.000013274 0.000000673 0.000007908 0.000000708 0.000012829 0.000002913 -0.000002837 0.000011263 0.000007638 0.000001941 -0.000001129 0.000001124 -0.000004224 -0.000007689 0.000007747 0.000000468 0.000000931 0.000003416 -0.000003186 -0.000009277 -0.000004519 -0.000006646 0.000006073 -0.000015524 -0.000005633 -0.000008144 -0.000001241 -0.000019373 0.000001402 -0.000005445 -0.000011632 0.000002258 250.18739999999985 AuxInfo=1/0/N:20,14,16,18,15,19,11,12,13,7,9,10,17,5,4,6,8,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35O1ONC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;;s1s4s7;s3s4;s7;s5;s6;s10;s11;s10;s12s14;s2s13;s15;s17s18;s2;s7;s7;s9;s3;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000266616 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,14,16,18,15,19,11,12,13,7,9,10,17,5,4,6,8,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35O1ONC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;;s1s4s7;s3s4;s7;s5;s6;s10;s11;s10;s12s14;s2s13;s15;s17s18;s2;s7;s7;s9;s3;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7866.inp" -scrdir="/scratch/" chk=000266616-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 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 15.9949146 15.9949146 14.0030740 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 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 0 0 2 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 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| 0.000162 0.000049 0.068380 0.022258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.902046e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1391.6429097329 230 540 230 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,14,16,18,15,19,11,12,13,7,9,10,17,5,4,6,8,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35O1ONC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;;s1s4s7;s3s4;s7;s5;s6;s10;s11;s10;s12s14;s2s13;s15;s17s18;s2;s7;s7;s9;s3;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.046390 0.000000 4.660268 6.416180 0.000000 2.392635 6.164397 2.281486 0.000000 3.005614 7.427803 2.288197 1.461783 0.000000 4.375198 7.540391 1.409616 2.331632 1.435480 0.000000 2.437862 4.932639 4.428215 2.594251 3.987318 4.889101 0.000000 1.273632 6.020131 3.703143 1.466755 2.616696 3.757272 1.543827 0.000000 3.707388 5.473568 1.386969 1.407156 2.299919 2.286860 3.066387 2.569844 0.000000 3.409629 3.693989 4.750115 3.292838 4.653912 5.375781 1.528793 2.560967 3.439745 0.000000 3.140728 8.637295 3.624628 2.648529 1.418264 2.460068 4.847762 3.321005 3.703849 5.594315 0.000000 5.494322 8.793756 2.556350 3.686841 2.499475 1.410370 6.271578 5.054550 3.666872 6.746828 2.891083 0.000000 4.720571 2.381313 4.979969 4.099829 5.481947 5.905543 2.554285 3.707779 3.750013 1.410819 6.606708 7.272052 0.000000 4.536236 9.739008 4.175939 3.857986 2.429934 2.787945 6.215714 4.706826 4.655786 6.901438 1.409941 2.470240 7.835486 0.000000 3.531130 4.227998 5.428390 3.873903 4.995866 5.827428 2.558783 3.082221 4.266416 1.422126 5.702252 7.095197 2.443150 6.970815 0.000000 5.533499 9.810273 3.768779 4.260221 2.829920 2.405033 6.817131 5.416459 4.644050 7.394476 2.473639 1.410605 8.123316 1.425633 7.577287 0.000000 5.812621 1.406313 5.820505 5.187123 6.458346 6.771912 3.860576 4.884948 4.755402 2.456757 7.562974 8.062767 1.417673 8.723195 2.825532 8.943621 0.000000 4.888227 3.759200 6.200729 5.001659 6.044251 6.697209 3.851821 4.419325 5.163125 2.450523 6.781523 7.898065 2.812547 7.950902 1.408583 8.446011 2.435428 0.000000 5.894216 2.498684 6.391368 5.581905 6.716339 7.141791 4.380949 5.186330 5.390002 2.852217 7.650968 8.362030 2.458786 8.785377 2.461069 9.101579 1.415583 1.415822 0.000000 8.252109 1.464298 7.546617 7.408835 8.592589 8.647695 6.264714 7.288962 6.717800 4.908199 9.766502 9.826369 3.722996 10.813908 5.136393 10.843014 2.453742 4.303115 2.888914 0.000000 2.492634 5.552604 5.447569 3.455092 4.729227 5.780965 1.105260 2.129995 4.111747 2.171187 5.367145 7.124897 3.234234 6.770460 2.899371 7.529856 4.459056 4.211380 4.864176 6.842390 0.000000 3.222085 4.857718 4.244408 2.808517 4.225829 4.908924 1.105603 2.187443 2.895211 2.169733 5.242911 6.301722 2.630237 6.544085 3.464812 6.991847 4.045528 4.619509 4.870946 6.283952 1.786830 0.000000 4.249290 4.559822 2.160253 2.259825 3.368489 3.313387 2.920553 2.994917 1.087955 3.061247 4.754610 4.646995 2.995435 5.742549 4.109403 5.701604 4.004579 4.883792 4.858736 5.856045 4.001465 2.527654 0.000000 5.650694 6.474427 1.018486 3.260116 3.271903 2.162611 5.189998 4.637394 2.141784 5.377013 4.552530 2.913892 5.366887 4.930746 6.106133 4.278058 6.082116 6.735898 6.739445 7.531324 6.244213 4.885988 2.537319 0.000000 2.546679 8.817305 4.464665 2.970844 2.176657 3.451896 4.665934 3.134916 4.254755 5.491520 1.092814 3.983858 6.661151 2.193623 5.479197 3.472569 7.644787 6.634837 7.644396 9.954685 4.975801 5.207137 5.219877 5.444552 0.000000 6.501925 9.099117 2.901633 4.524735 3.497103 2.196899 7.052319 5.953339 4.211398 7.437627 3.986708 1.095630 7.797368 3.467014 7.842369 2.187230 8.508225 8.544097 8.868916 10.071654 7.968008 6.982109 5.060871 2.871113 5.079488 0.000000 5.127589 2.547400 4.909327 4.269132 5.678557 5.975630 2.783947 4.009009 3.702974 2.190210 6.895551 7.347897 1.096296 8.098527 3.448358 8.294875 2.162939 3.908298 3.437295 4.008486 3.477021 2.398696 2.765962 5.190716 7.022781 7.800813 0.000000 5.061093 10.689190 5.270541 4.792693 3.425462 3.883342 6.994461 5.455363 5.699027 7.713015 2.170235 3.450674 8.735332 1.095618 7.671752 2.179134 9.616031 8.657306 9.590366 11.747009 7.434373 7.393797 6.781094 6.021656 2.527644 4.357350 9.044781 0.000000 2.914039 5.322923 5.659284 3.830532 4.768442 5.797732 2.756460 2.866611 4.557251 2.181557 5.217239 6.994143 3.434577 6.495945 1.095342 7.275007 3.920872 2.179630 3.453246 6.210691 2.872545 3.821335 4.636366 6.454888 4.824977 7.844742 4.356404 7.077525 0.000000 6.571116 10.799822 4.700559 5.354168 3.925363 3.404400 7.912636 6.504985 5.679916 8.472969 3.455963 2.169727 9.181466 2.183907 8.617927 1.095670 9.961595 9.440558 10.091089 11.791081 8.616614 8.077072 6.717723 5.070959 4.367855 2.513436 9.348275 2.496158 8.297430 0.000000 5.367192 4.659649 6.932425 5.701092 6.583920 7.282311 4.728478 5.105754 5.987843 3.442776 7.154772 8.388920 3.908488 8.259471 2.171322 8.815482 3.426812 1.095942 2.171075 4.961360 4.985169 5.589514 5.825525 7.491377 6.940664 9.058265 5.004190 8.871999 2.507699 9.762178 0.000000 6.918017 2.793333 7.226290 6.577079 7.641504 7.987716 5.474751 6.244057 6.325067 3.946050 8.557711 9.143044 3.457877 9.631116 3.446789 9.895004 2.194076 2.178779 1.093922 2.589975 5.935154 5.947247 5.782839 7.492312 8.573733 9.588785 4.346719 10.423252 4.349513 10.845061 2.494292 0.000000 8.487366 2.133202 8.331150 7.940017 9.161875 9.358145 6.534552 7.634699 7.404433 5.131900 10.257711 10.571494 4.084149 11.365298 5.184506 11.508561 2.773681 4.228263 2.876661 1.107527 6.958776 6.661283 6.578602 8.409330 10.338983 10.893711 4.493327 12.249588 6.214376 12.478813 4.756819 2.394015 0.000000 8.337227 2.134382 7.362180 7.378994 8.434127 8.406878 6.563840 7.394402 6.675279 5.151762 9.577983 9.494628 4.103541 10.535233 5.197815 10.500293 2.781720 4.231853 2.873210 1.107742 7.230252 6.672260 5.915848 7.308501 9.823717 9.694178 4.524250 11.457678 6.227761 11.398742 4.755102 2.372665 1.808939 0.000000 9.077785 2.048681 8.031604 8.090147 9.279522 9.225868 6.978499 8.047260 7.267654 5.727462 10.518399 10.382976 4.429534 11.538131 6.114527 11.479912 3.331170 5.368914 3.961825 1.100006 7.573320 6.848229 6.330052 7.902715 10.763113 10.543983 4.472505 12.508832 7.202461 12.411744 6.057720 3.683817 1.804804 1.804863 0.000000 C17H15NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,14,16,18,15,19,11,12,13,7,9,10,17,5,4,6,8,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35O1ONC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;;s1s4s7;s3s4;s7;s5;s6;s10;s11;s10;s12s14;s2s13;s15;s17s18;s2;s7;s7;s9;s3;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7049153 0.1643770 0.1483448 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= 58435 LenC2= 9763 LenP2D= 31494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.570761331980 -860.647771615460 -0.077010283480 -860.646997618313 0.000773997147 -860.450887380273 0.196110238040 -860.866258716580 -0.415371336307 -860.876545088374 -0.010286371795 -860.884230896019 -0.007685807645 -860.884734435558 -0.000503539539 -860.884790477096 -0.000056041539 -860.884804635332 -0.000014158236 -860.884742163094 0.000062472238 -860.884741630709 0.000000532385 -860.884742636756 -0.000001006047 -860.884742683147 -0.000000046391 -860.884742788024 -0.000000104877 -860.884742792332 -0.000000004308 -860.884742792483 -0.000000000151 -860.884742792479 0.000000000004 -860.884742792477 0.000000000002 -860.884742792 19 8.565938918189e+02 -4.788438256920e+03 1.679316712576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036433. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 5.50D+02 1.21D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.91D+02 1.89D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 8.07D-01 8.81D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.53D-04 1.27D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 5.49D-08 2.38D-05. 11 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 7.06D-12 3.66D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.41D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 512 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.689 16.026 193.841 18.034 11.413 136.785 423.378 63.108 459.868 52.785 53.269 268.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2609.300S Sat Mar 3 19:06:49 2018 -18.79370 -18.73700 -14.06296 -9.97828 -9.96497 -9.95391 -9.95318 -9.94674 -9.91970 -9.91227 -9.91017 -9.90964 -9.90732 -9.90592 -9.90547 -9.90240 -9.90173 -9.89941 -9.89819 -9.89488 -0.96854 -0.93034 -0.91375 -0.77815 -0.76835 -0.73066 -0.70677 -0.68598 -0.67465 -0.66278 -0.63684 -0.63145 -0.58272 -0.57042 -0.54678 -0.53946 -0.52619 -0.49518 -0.47938 -0.46189 -0.44545 -0.43408 -0.43298 -0.42415 -0.41437 -0.40771 -0.39775 -0.38915 -0.38655 -0.38342 -0.37645 -0.37240 -0.36623 -0.35309 -0.33393 -0.32962 -0.32697 -0.31681 -0.31390 -0.30256 -0.30203 -0.30048 -0.27997 -0.27285 -0.24876 -0.22438 -0.20987 -0.19504 -0.19278 -0.18652 -0.07835 -0.04273 -0.03373 -0.02706 -0.01576 0.03850 0.04101 0.04892 0.08260 0.08932 0.09688 0.10058 0.10387 0.11848 0.12274 0.13319 0.13745 0.13852 0.14825 0.15069 0.15796 0.16108 0.16536 0.16578 0.17204 0.17849 0.19154 0.19266 0.19981 0.20546 0.21259 0.22174 0.22833 0.23220 0.23630 0.25373 0.25923 0.26663 0.27184 0.27680 0.28354 0.29008 0.29172 0.29804 0.31039 0.31573 0.32041 0.32953 0.33850 0.34182 0.34945 0.35266 0.35358 0.35943 0.36206 0.36590 0.36837 0.38005 0.38248 0.39233 0.39478 0.40017 0.40359 0.40762 0.40944 0.42031 0.42077 0.42473 0.42949 0.43692 0.44051 0.45460 0.46664 0.47298 0.49239 0.50008 0.51190 0.52484 0.52893 0.53935 0.55312 0.56277 0.58186 0.58681 0.59642 0.60060 0.61489 0.62313 0.63209 0.64359 0.65567 0.66320 0.69380 0.70634 0.71620 0.74055 0.75082 0.76742 0.79042 0.80522 0.81030 0.82602 0.83706 0.85456 0.85936 0.86371 0.90775 0.91432 0.92395 0.92799 0.96241 0.96648 0.98419 1.00228 1.01917 1.03240 1.04027 1.04204 1.05978 1.07461 1.08135 1.09362 1.10020 1.12593 1.14255 1.16004 1.17572 1.21369 1.22117 1.22897 1.28074 1.30100 1.32126 1.33266 1.39783 1.45238 1.47740 1.48801 1.71987 1.78051 22.26821 22.35028 22.49801 22.51007 22.54470 22.55874 22.56889 22.57927 22.60061 22.64655 22.65914 22.66868 22.68568 22.70804 22.74890 22.78320 22.79639 31.48423 41.55618 41.57279 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C 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 -0.245210 -0.277270 -0.409430 0.219867 0.152653 0.215518 -0.658724 0.115383 -0.354260 0.540061 -0.393612 -0.355089 -0.590591 -0.242829 -0.406661 -0.212812 0.343662 -0.209781 -0.387678 -0.536897 0.255471 0.217043 0.277596 0.313007 0.287453 0.230505 0.253321 0.224704 0.259921 0.223897 0.222823 0.242332 0.222707 0.219694 0.243225 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 20 O O N C C C C C C C C C C C C C C C C C -0.245210 -0.277270 -0.096422 0.219867 0.152653 0.215518 -0.186210 0.115383 -0.076664 0.540061 -0.106158 -0.124584 -0.337270 -0.018125 -0.146741 0.011086 0.343662 0.013042 -0.145346 0.148729 0.00000 -8.53514554e-01 -2.17332362e+00 1.78052504e-01 2.62689342e+02 1.60264548e+01 1.93840868e+02 1.80337013e+01 1.14130285e+01 1.36785055e+02 -9.8719 -0.0004 -0.0004 0.0003 0.8321 4.7425 16.5336 24.6289 28.0292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1149 24.3705 27.9782 84.6913 103.3302 117.4888 127.2311 187.4568 204.3811 207.4417 221.5833 261.9929 282.2389 290.2934 334.3116 395.0362 426.3744 439.5693 448.5301 489.9712 499.5511 540.4462 551.4393 565.2051 570.0738 582.9734 600.3013 629.9495 664.0074 694.9854 706.3986 749.5103 758.3373 764.4478 777.6786 793.7018 824.8471 865.5650 867.9101 873.8584 885.1910 889.6145 927.2403 949.0577 972.8787 981.7051 984.5816 991.4133 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