Gaussian 09 GINC-KIMIK2076 CBGUSER 000223314 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:21,19,20,16,15,17,18,14,11,10,9,8,12,6,5,4,7,3,13,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s5s7;s5;s6s9;s4;s7;s1s2s7;s6;s11;s14s15;s12;s12;s17;s18;s19s20;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16483.inp" -scrdir="/scratch/" chk=000223314.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 000223314 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 16 16 12 12 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 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 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 0 0 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 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 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 20 21 3 13 13 4 5 6 11 8 9 10 14 8 12 13 22 10 23 24 15 25 17 18 16 26 16 27 28 19 29 20 30 21 31 21 32 33 1.3599 1.4509 1.1986 1.4397 1.3953 1.4186 1.4234 1.438 1.4353 1.4411 1.4249 1.3613 1.4761 1.4612 1.0946 1.3649 1.0905 1.0893 1.3766 1.0937 1.4049 1.4052 1.378 1.0889 1.4205 1.089 1.0907 1.3965 1.0906 1.3971 1.088 1.3988 1.0894 1.3984 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 3 3 6 3 3 8 4 4 10 8 8 12 5 5 7 5 5 10 6 6 9 4 4 15 7 7 17 1 1 2 6 6 16 11 11 16 14 14 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 5 5 5 6 6 6 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 21 21 21 13 4 5 5 6 11 11 8 9 9 10 14 14 12 13 13 7 22 22 10 23 23 9 24 24 15 25 25 17 18 18 2 7 7 16 26 26 16 27 27 15 28 28 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 121.4671 115.6443 121.7813 122.5743 117.444 122.3735 120.1824 118.6389 118.3058 123.0548 119.6984 118.6077 121.6939 122.0675 120.8455 117.0868 121.0594 118.1017 120.8388 120.7892 118.0854 121.1254 121.1875 117.9451 120.8674 119.9659 118.3578 121.6763 120.453 119.8344 119.711 110.7773 116.1769 133.0444 120.3419 118.9386 120.7195 120.137 120.7337 119.1293 120.7651 120.4577 118.7772 119.9563 120.0078 120.0303 119.9488 120.1995 119.8461 120.266 119.7401 119.9934 120.2505 119.7931 119.9559 119.8627 120.0519 120.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 13 13 3 3 1 1 5 5 1 1 4 4 3 3 11 11 3 3 6 6 3 3 9 9 3 3 8 8 4 4 14 14 4 4 10 10 12 12 13 13 8 8 13 13 8 8 12 12 5 5 23 23 4 4 25 25 7 7 18 18 7 7 17 17 6 6 26 26 11 11 27 27 12 12 29 29 12 12 30 30 17 17 31 31 18 18 32 32 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 13 13 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 5 2 7 6 11 6 11 8 9 8 9 10 14 10 14 15 25 15 25 7 22 7 22 10 23 10 23 9 24 9 24 16 26 16 26 5 22 5 22 17 18 17 18 1 2 1 2 6 24 6 24 16 27 16 27 19 29 19 29 20 30 20 30 15 28 15 28 14 28 14 28 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 -179.5757 0.2665 177.9992 -1.6188 179.6232 -0.3512 -0.2176 179.8079 0.7215 -179.5091 -179.4473 0.3221 -0.0023 -179.9851 179.9727 -0.01 179.9929 -0.0123 0.0191 -179.9861 -0.2529 179.8301 179.9894 0.0724 -0.2081 179.7837 179.5504 -0.4578 0.109 -179.8892 -179.9088 0.093 -0.0034 179.9987 -179.9858 0.0163 178.9992 -1.0861 -1.1781 178.7366 133.1844 -46.3426 -46.6446 133.8284 2.0636 -177.4477 -178.1052 2.3836 -0.0032 179.9951 -179.9947 0.0035 -0.0146 179.9874 179.9907 -0.0072 -178.803 2.0558 0.7246 -178.4166 178.8461 -2.0156 -0.6844 178.4538 0.008 -179.9943 -179.9941 0.0036 0.0011 -179.9967 179.9991 0.0014 -0.2238 -179.9891 178.9172 -0.8481 0.1432 179.8886 -178.9982 0.7472 -0.3198 -179.9723 179.4449 -0.2076 0.3601 -179.9875 -179.3849 0.2675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 59130 LenC2= 9727 LenP2D= 31758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.13D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00801 0.01327 0.01645 0.01672 0.01682 0.01740 0.01747 0.01761 0.01847 0.01899 0.01960 0.01966 0.01990 0.02020 0.02024 0.02049 0.02065 0.02082 0.02084 0.02102 0.02104 0.02108 0.02115 0.02120 0.02123 0.02143 0.02160 0.02220 0.02245 0.04987 0.15286 0.15761 0.15993 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16046 0.19816 0.21973 0.22002 0.22065 0.22380 0.22743 0.23471 0.24186 0.24505 0.24736 0.24924 0.25001 0.25055 0.25279 0.27927 0.33778 0.34382 0.34397 0.34739 0.34765 0.34820 0.34889 0.34903 0.34931 0.34938 0.34956 0.35015 0.35097 0.35309 0.36038 0.36931 0.37737 0.38521 0.39300 0.39661 0.39957 0.41531 0.41618 0.41830 0.42549 0.44437 0.45112 0.45654 0.45859 0.46511 0.47808 0.49118 0.50259 0.50416 0.52902 0.98382 RFO step: Lambda=-3.38597540D-06. 1 2 0.00085676 0.00000055 0.00001220 0.00001220 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.62676 2.76588 2.35476 2.71016 2.66959 2.73512 2.70347 2.71961 2.72126 2.72430 2.70350 2.63075 2.81524 2.78896 2.07113 2.62321 2.07103 2.07036 2.64216 2.06694 2.69051 2.69328 2.64436 2.07173 2.70156 2.06941 2.07008 2.66636 2.06422 2.66370 2.07161 2.67121 2.07032 2.67321 2.07054 2.07051 2.15033 2.04511 2.09969 2.13837 2.05248 2.13727 2.09343 2.06064 2.06905 2.15348 2.08820 2.06762 2.12737 2.12074 2.07748 2.08496 2.15552 2.05573 2.07173 2.10715 2.07002 2.10601 2.11111 2.07151 2.10056 2.09572 2.07227 2.11520 2.12890 2.09093 2.06311 2.00990 2.02218 2.25108 2.10835 2.07458 2.10026 2.10083 2.09390 2.08845 2.10042 2.09478 2.08798 2.10460 2.08675 2.09182 2.11295 2.08985 2.07967 2.10521 2.08415 2.09382 2.09696 2.08961 2.09650 2.08334 2.10041 2.09936 -3.13356 0.00192 3.12460 -0.02234 3.13398 -0.00731 -0.00136 3.14054 0.00539 -3.13016 3.14054 0.00499 -0.00203 3.14090 3.13926 -0.00099 -3.14063 0.00048 0.00128 -3.14080 0.00983 -3.10999 -3.13811 0.02525 -0.00530 3.13731 -3.14051 0.00209 0.00170 -3.13928 -3.14128 0.00092 0.00017 3.14146 -3.14005 0.00124 3.11449 -0.04906 -0.03115 3.08849 2.58795 -0.52980 -0.54958 2.61586 0.03578 -3.11203 -3.10977 0.02560 0.00203 -3.14019 -3.14060 0.00037 -0.00074 3.14099 3.14135 -0.00011 -3.09696 0.05141 0.02115 -3.11367 3.09958 -0.08296 -0.01906 3.08159 0.00037 -3.14157 -3.14092 0.00033 -0.00009 -3.14134 3.14137 0.00012 -0.00865 3.13593 3.12615 -0.01246 0.00430 3.12943 -3.09658 0.02855 -0.00655 -3.13497 3.13204 0.00362 0.00870 3.13713 -3.11636 0.01207 -0.00006 -0.00075 -0.00046 0.00015 -0.00035 -0.00022 0.00004 0.00015 0.00019 0.00015 0.00007 -0.00022 -0.00036 0.00021 0.00002 -0.00022 0.00000 0.00000 -0.00011 0.00001 0.00000 -0.00002 -0.00013 -0.00003 0.00011 -0.00003 0.00000 0.00001 0.00001 -0.00006 0.00002 -0.00007 0.00000 0.00012 0.00000 -0.00004 0.00032 0.00003 -0.00010 0.00008 -0.00002 -0.00001 0.00004 -0.00001 -0.00004 0.00005 -0.00002 0.00005 -0.00002 0.00003 0.00002 -0.00005 -0.00007 -0.00012 0.00019 0.00000 -0.00002 0.00002 0.00002 -0.00007 0.00005 -0.00003 -0.00003 0.00006 0.00003 -0.00004 0.00001 0.00043 -0.00015 -0.00028 -0.00006 0.00002 0.00004 -0.00001 0.00006 -0.00004 0.00003 0.00004 -0.00006 0.00001 0.00002 -0.00003 -0.00002 0.00007 -0.00005 0.00001 -0.00006 0.00005 0.00004 -0.00003 -0.00001 -0.00005 0.00004 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00024 -0.00045 -0.00028 0.00025 -0.00041 -0.00031 0.00004 0.00022 0.00026 0.00026 0.00011 -0.00003 0.00013 0.00037 -0.00008 -0.00027 0.00000 -0.00003 -0.00017 0.00003 0.00005 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0.00005 0.00003 -0.00002 -0.00003 -0.00010 0.00070 -0.00008 0.00072 -0.00046 0.00009 -0.00048 0.00006 0.00037 -0.00089 0.00039 -0.00087 0.00015 0.00005 0.00004 -0.00006 0.00003 0.00002 0.00004 0.00003 -0.00027 -0.00013 -0.00081 -0.00067 0.00007 0.00126 0.00060 0.00178 -0.00005 -0.00005 -0.00004 -0.00004 0.00001 0.00001 0.00003 0.00003 0.00025 0.00067 0.00011 0.00054 0.00019 0.00044 -0.00101 -0.00076 0.00055 -0.00023 0.00013 -0.00066 -0.00077 0.00002 -0.00102 -0.00023 2.62651 2.76331 2.35414 2.71056 2.66867 2.73439 2.70356 2.72009 2.72184 2.72482 2.70370 2.63016 2.81391 2.78976 2.07122 2.62265 2.07104 2.07035 2.64187 2.06697 2.69046 2.69315 2.64404 2.07162 2.70189 2.06932 2.07008 2.66636 2.06427 2.66354 2.07169 2.67102 2.07032 2.67354 2.07052 2.07037 2.15167 2.04520 2.09918 2.13879 2.05232 2.13722 2.09365 2.06066 2.06882 2.15369 2.08812 2.06779 2.12727 2.12080 2.07769 2.08468 2.15518 2.05469 2.07313 2.10707 2.06988 2.10623 2.11124 2.07101 2.10093 2.09552 2.07204 2.11562 2.12905 2.09071 2.06318 2.01191 2.02146 2.24980 2.10801 2.07464 2.10053 2.10077 2.09434 2.08807 2.10062 2.09508 2.08749 2.10464 2.08692 2.09160 2.11280 2.09041 2.07930 2.10528 2.08368 2.09422 2.09719 2.08940 2.09648 2.08309 2.10070 2.09932 -3.13331 0.00207 3.12528 -0.02275 3.13399 -0.00725 -0.00125 3.14070 0.00557 -3.13026 3.14062 0.00478 -0.00192 3.14095 3.13933 -0.00099 -3.14072 0.00039 0.00124 -3.14085 0.00962 -3.11102 -3.13803 0.02451 -0.00523 3.13748 -3.14074 0.00198 0.00146 -3.13942 -3.14146 0.00085 0.00022 3.14149 -3.14006 0.00121 3.11439 -0.04836 -0.03123 3.08921 2.58749 -0.52971 -0.55006 2.61592 0.03615 -3.11293 -3.10938 0.02473 0.00218 -3.14014 -3.14056 0.00031 -0.00070 3.14101 3.14139 -0.00008 -3.09722 0.05128 0.02034 -3.11434 3.09965 -0.08170 -0.01846 3.08337 0.00031 3.14156 -3.14096 0.00029 -0.00007 -3.14132 3.14140 0.00015 -0.00840 3.13660 3.12626 -0.01192 0.00449 3.12987 -3.09759 0.02779 -0.00600 -3.13520 3.13217 0.00296 0.00793 3.13715 -3.11738 0.01184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000750 0.000103 0.002970 0.000857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.114494e-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 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 20 21 3 13 13 4 5 6 11 8 9 10 14 8 12 13 22 10 23 24 15 25 17 18 16 26 16 27 28 19 29 20 30 21 31 21 32 33 1.39 1.4636 1.2461 1.4342 1.4127 1.4474 1.4306 1.4392 1.44 1.4416 1.4306 1.3921 1.4898 1.4759 1.096 1.3881 1.0959 1.0956 1.3982 1.0938 1.4238 1.4252 1.3993 1.0963 1.4296 1.0951 1.0954 1.411 1.0923 1.4096 1.0963 1.4135 1.0956 1.4146 1.0957 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 1 1 4 3 3 6 3 3 8 4 4 10 8 8 12 5 5 7 5 5 10 6 6 9 4 4 15 7 7 17 1 1 2 6 6 16 11 11 16 14 14 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 5 5 5 6 6 6 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 21 21 21 13 4 5 5 6 11 11 8 9 9 10 14 14 12 13 13 7 22 22 10 23 23 9 24 24 15 25 25 17 18 18 2 7 7 16 26 26 16 27 27 15 28 28 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 123.205 117.1761 120.3031 122.5198 117.5985 122.4566 119.9449 118.066 118.5477 123.3853 119.6449 118.4659 121.8892 121.5094 119.0307 119.4596 123.5024 117.7845 118.7017 120.7307 118.6036 120.6658 120.9577 118.689 120.3533 120.0757 118.7324 121.1918 121.9772 119.8015 118.2077 115.1589 115.8626 128.9776 120.7995 118.8647 120.3358 120.3687 119.9718 119.6596 120.3453 120.0221 119.6325 120.5844 119.5617 119.8527 121.063 119.7396 119.1566 120.6196 119.4131 119.9671 120.1469 119.7259 120.1205 119.3665 120.3447 120.2845 -DE/DX = 0.0003|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 13 13 3 3 1 1 5 5 1 1 4 4 3 3 11 11 3 3 6 6 3 3 9 9 3 3 8 8 4 4 14 14 4 4 10 10 12 12 13 13 8 8 13 13 8 8 12 12 5 5 23 23 4 4 25 25 7 7 18 18 7 7 17 17 6 6 26 26 11 11 27 27 12 12 29 29 12 12 30 30 17 17 31 31 18 18 32 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 13 13 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 5 2 7 6 11 6 11 8 9 8 9 10 14 10 14 15 25 15 25 7 22 7 22 10 23 10 23 9 24 9 24 16 26 16 26 5 22 5 22 17 18 17 18 1 2 1 2 6 24 6 24 16 27 16 27 19 29 19 29 20 30 20 30 15 28 15 28 14 28 14 28 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 -179.5398 0.1103 179.0264 -1.2799 179.5639 -0.4187 -0.0778 179.9396 0.309 -179.345 179.9399 0.2859 -0.1165 179.9604 179.8666 -0.0565 -179.9447 0.0277 0.0731 -179.9545 0.5635 -178.1894 -179.8005 1.4466 -0.3039 179.7544 -179.9383 0.12 0.0974 -179.8674 -179.9822 0.053 0.0098 179.9924 -179.9115 0.0711 178.447 -2.8108 -1.7847 176.9574 148.2786 -30.3551 -31.4887 149.8777 2.0503 -178.3063 -178.1767 1.4667 0.1162 -179.9195 -179.9433 0.021 -0.0422 179.9654 179.9861 -0.0063 -177.4426 2.9455 1.212 -178.3999 177.5928 -4.7532 -1.0919 176.562 0.0211 180.0013 -179.9613 0.019 -0.005 -179.9854 179.9873 0.007 -0.4955 179.6754 179.1152 -0.7139 0.2464 179.3032 -177.4209 1.6358 -0.3752 -179.6207 179.4529 0.2075 0.4985 179.7444 -178.5545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:21,19,20,16,15,17,18,14,11,10,9,8,12,6,5,4,7,3,13,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s5s7;s5;s6s9;s4;s7;s1s2s7;s6;s11;s14s15;s12;s12;s17;s18;s19s20;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.185261 0.000000 1.359870 3.447624 0.000000 2.369924 4.549659 1.439688 0.000000 2.407190 4.033130 1.395251 2.486442 0.000000 3.656152 5.833161 2.442844 1.418552 2.845885 0.000000 2.471952 2.441812 2.809632 4.248209 2.437350 5.094138 0.000000 2.802717 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3.864917 3.010448 4.363101 5.796056 3.859072 6.631277 1.489758 2.515005 5.048854 6.290352 6.636932 0.000000 1.463639 1.246087 2.510520 3.788843 2.904370 4.974241 1.475855 2.471896 4.343939 5.172802 4.296226 2.561284 0.000000 4.883136 7.169194 3.768091 2.472939 4.296079 1.430629 6.565650 5.733810 3.776399 2.510798 2.843423 8.035841 6.237573 0.000000 4.234649 6.260413 3.777864 2.450790 4.946891 2.854120 6.547704 6.206975 5.135354 4.295549 1.398172 8.013455 5.694390 2.454228 0.000000 5.087002 7.280014 4.271267 2.837873 5.143413 2.460681 7.144394 6.535814 4.923219 3.787649 2.453510 8.633848 6.535470 1.399334 1.429601 0.000000 4.483548 2.945506 5.266990 6.661312 5.001476 7.643937 2.548138 3.759602 6.266991 7.446612 7.306829 1.423758 3.046560 9.008131 8.700628 9.469135 0.000000 4.967662 4.340909 5.210557 6.620294 4.406896 7.249185 2.522127 2.994076 5.334118 6.670203 7.609960 1.425222 3.805187 8.673008 8.945524 9.419905 2.444708 0.000000 5.885411 4.236037 6.639020 8.047085 6.262172 8.984030 3.837691 4.927979 7.446430 8.691477 8.713838 2.462158 4.439493 10.366594 10.108643 10.865066 1.410977 2.815756 0.000000 6.262521 5.302008 6.595417 8.013797 5.800619 8.651747 3.823248 4.375434 6.682963 8.038209 8.969420 2.468055 4.991545 10.077502 10.319905 10.822328 2.825990 1.409569 2.441389 0.000000 6.656840 5.267181 7.217143 8.650705 6.607079 9.438989 4.344360 5.185386 7.634173 8.960088 9.467076 2.855400 5.255314 10.856570 10.852279 11.488314 2.453708 2.447612 1.413543 1.414600 0.000000 3.887328 4.581859 3.427388 4.666300 2.177818 4.936887 2.145866 1.095996 2.752445 4.132614 5.927333 2.715245 3.465327 6.352926 7.115535 7.298361 4.031807 2.696639 4.976179 3.977161 4.963336 0.000000 4.612714 6.224033 3.438361 3.968203 2.187665 3.460765 4.155821 2.767010 1.095944 2.163300 5.398726 5.152148 4.978938 4.670864 6.208042 5.904298 6.436311 5.170188 7.479718 6.426152 7.484102 2.530830 0.000000 5.310280 7.429225 3.920435 3.482098 3.454880 2.189762 5.931984 4.690117 2.159697 1.095587 4.677909 7.204926 6.246008 2.735132 4.927854 4.128673 8.401209 7.458154 9.599694 8.788399 9.780316 4.849510 2.500740 0.000000 2.489500 4.192946 2.737604 2.178864 4.146454 3.474901 4.976946 5.049685 4.933160 4.673723 1.093776 6.344842 3.844213 3.937112 2.176071 3.453565 6.841911 7.437757 8.237672 8.738360 9.098644 6.102266 6.009990 5.625587 0.000000 5.853051 8.142792 4.643737 3.464831 4.929261 2.182403 7.327627 6.356971 4.116492 2.734222 3.939735 8.764500 7.149555 1.096312 3.450995 2.170182 9.806911 9.285743 11.133460 10.678262 11.536220 6.833882 4.828728 2.500143 5.033419 0.000000 4.892001 6.701833 4.670698 3.445095 5.925276 3.949131 7.316083 7.116078 6.206798 5.390614 2.164234 8.746075 6.312454 3.440407 1.095085 2.189148 9.320657 9.750759 10.724087 11.099259 11.548156 8.071086 7.286465 6.004784 2.511753 4.348605 0.000000 6.156579 8.318039 5.366703 3.933261 6.212949 3.452953 8.239811 7.616569 5.897394 4.673994 3.439662 9.729244 7.611533 2.166109 2.189145 1.095438 10.556055 10.507278 11.954315 11.911271 12.583740 8.353641 6.828769 4.830995 4.353539 2.501132 2.513122 0.000000 4.127353 2.330285 5.100054 6.409372 5.104715 7.516696 2.770003 4.069049 6.450822 7.506665 6.876686 2.180564 2.745644 8.814488 8.256759 9.136126 1.092338 3.437473 2.172201 3.918205 3.440329 4.560676 6.775843 8.513345 6.302333 9.682156 8.786301 10.202632 0.000000 5.017259 4.844880 4.999634 6.336506 4.022425 6.791454 2.732340 2.725234 4.740769 6.080310 7.438882 2.187031 4.095938 8.199963 8.710363 9.047866 3.441602 1.096250 3.911214 2.166639 3.434664 2.216948 4.462289 6.783805 7.404652 8.726917 9.579775 10.115252 4.349476 0.000000 6.536845 4.670966 7.408455 8.780929 7.152629 9.791981 4.715569 5.874059 8.378691 9.584210 9.334206 3.449604 5.096611 11.144920 10.722778 11.559922 2.170125 3.911303 1.095569 3.436139 2.178409 5.986879 8.460437 10.516932 8.770356 11.951359 11.265612 12.637885 2.492787 5.006661 0.000000 7.130734 6.314058 7.337339 8.724969 6.422609 9.243410 4.693483 5.035807 7.142653 8.509661 9.753063 3.456238 5.933805 10.661686 11.072699 11.486638 3.921509 2.172331 3.437013 1.095680 2.181100 4.465869 6.747889 9.169230 9.590953 11.187358 11.891827 12.563599 5.013638 2.487110 4.345773 0.000000 7.740096 6.263221 8.312588 9.746240 7.682823 10.523526 5.439969 6.254139 8.672096 10.012439 10.556399 3.951062 6.326256 11.943621 11.943460 12.583783 3.446429 3.441412 2.182537 2.182844 1.095664 5.966495 8.465601 10.806832 10.169695 12.610190 12.629302 13.679207 4.344468 4.338717 2.514319 2.516996 0.000000 0.9777838 0.1507916 0.1320702 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= 223 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 59130 LenC2= 9667 LenP2D= 31517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.36D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -880.206861088629 -880.291507428354 -0.084646339725 -880.321528244465 -0.030020816112 -880.034829710535 0.286698533931 -880.507544652038 -0.472714941503 -880.523124021876 -0.015579369838 -880.528222497729 -0.005098475853 -880.528673980886 -0.000451483157 -880.528715527339 -0.000041546453 -880.528724405560 -0.000008878221 -880.528844736281 -0.000120330721 -880.528844024046 0.000000712235 -880.528845215445 -0.000001191399 -880.528845244412 -0.000000028967 -880.528845307856 -0.000000063444 -880.528845314946 -0.000000007090 -880.528845315140 -0.000000000194 -880.528845315172 -0.000000000032 -880.528845315186 -0.000000000015 -880.528845315 19 8.771439215170e+02 -4.969901182383e+03 1.752149345125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.46158426e-01 1.54518232e+00 3.07021292e-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 8 8 6 6 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 0.002021606 0.001596625 0.001213240 -0.047840951 -0.062952695 -0.014955834 0.022892054 -0.000563260 0.000339217 -0.012423226 -0.003725379 -0.000966613 -0.002001138 0.011341464 0.002795992 0.005323655 0.013175831 0.002681449 -0.017081972 -0.013097225 -0.003279938 0.016412502 0.013425670 0.004986700 -0.016143762 0.002298183 0.000205328 0.018688258 -0.001001903 -0.000011532 -0.017232800 -0.005598617 -0.001391409 0.009352903 -0.001056917 0.000397030 0.033343765 0.039818426 0.007102649 -0.004531175 0.011697258 0.002228590 0.012025264 -0.004736318 -0.000736972 0.012494557 -0.009203838 -0.001633617 0.001746921 -0.006399253 -0.006207868 0.000678099 0.004617189 0.003127551 -0.004433184 -0.004577456 -0.008168640 -0.004526671 0.005965848 0.008079732 -0.010458365 0.000413480 0.000029200 -0.002038689 -0.000102909 -0.000603028 -0.001246544 0.003587288 0.000722325 0.002060351 0.003843471 0.000786059 0.000363909 -0.000347143 -0.000076526 0.002725678 0.003959371 0.000804648 0.001138673 -0.003895083 -0.000745570 0.003530251 0.000555641 0.000153073 0.001207188 -0.000848707 -0.001499217 0.003469406 0.001555296 0.003920691 -0.002169516 -0.001701559 -0.003159974 -0.002279491 0.001934537 0.003624068 -0.005067555 0.000022685 0.000239196 0.062952695 0.011667390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -880.536077358817 -880.541593196728 -0.005515837911 -880.541607940558 -0.000014743830 -880.541611153505 -0.000003212947 -880.541624984709 -0.000013831204 -880.541666405758 -0.000041421049 -880.541665849172 0.000000556587 -880.541666677004 -0.000000827832 -880.541666743993 -0.000000066990 -880.541666765026 -0.000000021033 -880.541666765760 -0.000000000734 -880.541666765813 -0.000000000053 -880.541666765818 -0.000000000005 -880.541666766 13 8.761166448847e+02 -4.934421033701e+03 1.735004356596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V -18.827965 -18.761138 -10.036774 -9.990890 -9.946312 -9.941991 -9.939941 -9.936016 -9.935045 -9.928625 -9.927760 -9.922469 -9.921876 -9.920643 -9.919339 -9.918046 -9.913731 -9.912313 -9.911720 -9.909101 -9.906641 -1.019554 -0.952203 -0.813329 -0.793393 -0.774721 -0.748602 -0.718914 -0.701740 -0.679536 -0.674257 -0.665649 -0.610619 -0.598315 -0.579534 -0.563319 -0.547594 -0.543240 -0.512178 -0.491019 -0.477636 -0.466716 -0.450052 -0.429128 -0.425248 -0.421071 -0.410851 -0.400905 -0.395947 -0.392919 -0.384518 -0.378086 -0.375932 -0.370278 -0.364855 -0.353213 -0.337415 -0.329272 -0.325763 -0.318077 -0.313215 -0.311507 -0.305604 -0.298813 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85926 0.95076 0.90188 1.04702 1.16344 1.21341 0.21690 0.32872 0.44456 1.13253 0.85912 0.97777 0.86137 1.24996 1.09136 1.03350 0.38712 0.24632 0.35993 1.17439 0.81362 0.76793 0.39640 0.91078 0.82207 0.80888 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1.17442 0.81413 0.75606 0.53862 0.94343 0.90167 0.75533 0.14609 -0.01576 0.22161 1.17439 0.81398 0.75445 0.57190 0.92266 0.84099 0.84379 0.04778 0.19039 0.20706 1.17438 0.81400 0.75150 0.55777 0.92666 0.83005 0.85508 0.08437 0.21580 0.18480 1.17441 0.81412 0.75523 0.52850 0.92261 0.83557 0.84689 0.03361 0.16518 0.16008 1.17441 0.81413 0.75409 0.52920 0.91709 0.83738 0.85182 0.01438 0.18511 0.16465 1.17443 0.81415 0.75662 0.53329 0.93963 0.82533 0.83400 0.14694 0.12015 0.09295 0.51447 0.22799 0.51469 0.24650 0.51484 0.24359 0.51147 0.20529 0.51535 0.24080 0.51526 0.24892 0.51548 0.25243 0.51169 0.21309 0.51750 0.24954 0.51563 0.25472 0.51604 0.25679 0.51567 0.25316 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 O O C C 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 -0.258343 -0.198993 0.027258 0.207573 0.408265 0.423407 0.132407 -0.404832 -0.442292 -0.475111 -0.373029 0.342319 0.050186 -0.420366 -0.234123 -0.235608 -0.367411 -0.394411 -0.236213 -0.242259 -0.237497 0.257540 0.238802 0.241567 0.283238 0.243845 0.235821 0.232095 0.275224 0.232956 0.229655 0.227164 0.231169 0.00000 6.21746269e-01 1.60723245e+00 4.34588699e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5803 4.0852 1.1046 4.5173 -93.1666 -119.1481 -122.8126 -4.5834 -0.5251 5.3589 18.5425 -7.4390 -11.1035 -4.5834 -0.5251 5.3589 22.5077 26.8287 14.2099 35.3449 1.1196 2.7346 -18.0019 -3.8209 19.5833 -6.0880 -7606.3915 -1243.7332 -359.4637 -48.7981 -9.6239 -32.8277 -181.0292 -35.7179 -203.1622 -1624.2929 -1633.1099 -268.3816 90.0132 -28.0790 -0.1308 0 -880.5416668 6.841E-9 2.249E-4 13.7858984,-5.5307237,-8.2551747,-3.4076392,-0.3904084,3.9842364 C01 [X(C19H12O2)] 0.6217463 1.6072325 0.4345887 @ -0.000870821 0.000432118 0.000119465 -0.000092148 0.000510777 0.000177987 -0.000124238 0.000230855 0.000083013 0.000264264 0.000186014 0.000056752 0.000097061 -0.000427646 -0.000128362 -0.000097429 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-0.000006362 0.000040259 0.000018174 0.000006684 260.20209999999986 AuxInfo=1/0/N:21,19,20,16,15,17,18,14,11,10,9,8,12,6,5,4,7,3,13,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s5s7;s5;s6s9;s4;s7;s1s2s7;s6;s11;s14s15;s12;s12;s17;s18;s19s20;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000223314 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C19H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,19,20,16,15,17,18,14,11,10,9,8,12,6,5,4,7,3,13,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s5s7;s5;s6s9;s4;s7;s1s2s7;s6;s11;s14s15;s12;s12;s17;s18;s19s20;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17274.inp" -scrdir="/scratch/" chk=000223314-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 000223314 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 16 16 12 12 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 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 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 0 0 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 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| 0.000942 0.000223 0.012275 0.004387 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.192130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.7583576035 234 552 234 71 71 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 33 33 33 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 0 260.20209999999986 AuxInfo=1/0/N:21,19,20,16,15,17,18,14,11,10,9,8,12,6,5,4,7,3,13,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s5s7;s5;s6s9;s4;s7;s1s2s7;s6;s11;s14s15;s12;s12;s17;s18;s19s20;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290349 0.000000 1.390019 3.582717 0.000000 2.410379 4.696750 1.434154 0.000000 2.430937 4.141569 1.412685 2.496157 0.000000 3.721770 6.001177 2.464736 1.447361 2.865585 0.000000 2.490971 2.458548 2.873528 4.306581 2.494182 5.173657 0.000000 2.792040 3.659622 2.445388 3.785567 1.439156 4.303735 1.392131 0.000000 3.732123 5.578742 2.452286 2.872394 1.440027 2.462539 3.819003 2.534880 0.000000 4.214795 6.343964 2.824891 2.497457 2.458366 1.441635 4.952543 3.792982 1.388141 0.000000 2.836935 4.893553 2.511098 1.430616 3.810725 2.491723 5.183689 4.955270 4.302849 3.804722 0.000000 3.864917 3.010448 4.363101 5.796056 3.859072 6.631277 1.489759 2.515005 5.048854 6.290352 6.636931 0.000000 1.463639 1.246088 2.510520 3.788843 2.904371 4.974242 1.475854 2.471895 4.343939 5.172802 4.296226 2.561284 0.000000 4.883137 7.169194 3.768091 2.472939 4.296079 1.430629 6.565650 5.733810 3.776399 2.510797 2.843423 8.035841 6.237573 0.000000 4.234650 6.260414 3.777864 2.450791 4.946892 2.854121 6.547704 6.206976 5.135355 4.295549 1.398173 8.013455 5.694390 2.454228 0.000000 5.087003 7.280015 4.271267 2.837873 5.143413 2.460680 7.144394 6.535814 4.923219 3.787648 2.453510 8.633849 6.535470 1.399334 1.429602 0.000000 4.483547 2.945506 5.266990 6.661313 5.001477 7.643937 2.548139 3.759602 6.266991 7.446613 7.306829 1.423759 3.046560 9.008131 8.700628 9.469135 0.000000 4.967662 4.340909 5.210557 6.620295 4.406896 7.249185 2.522127 2.994075 5.334118 6.670203 7.609960 1.425222 3.805187 8.673008 8.945525 9.419905 2.444708 0.000000 5.885411 4.236037 6.639020 8.047085 6.262172 8.984030 3.837691 4.927978 7.446429 8.691477 8.713837 2.462158 4.439492 10.366594 10.108643 10.865066 1.410977 2.815756 0.000000 6.262521 5.302008 6.595417 8.013797 5.800619 8.651747 3.823248 4.375433 6.682963 8.038209 8.969419 2.468055 4.991544 10.077502 10.319905 10.822328 2.825990 1.409569 2.441389 0.000000 6.656840 5.267181 7.217144 8.650705 6.607080 9.438990 4.344361 5.185385 7.634173 8.960088 9.467075 2.855400 5.255314 10.856570 10.852279 11.488314 2.453708 2.447612 1.413544 1.414600 0.000000 3.887328 4.581859 3.427389 4.666300 2.177818 4.936887 2.145865 1.095996 2.752445 4.132614 5.927332 2.715245 3.465326 6.352926 7.115535 7.298360 4.031807 2.696639 4.976179 3.977161 4.963336 0.000000 4.612714 6.224033 3.438361 3.968202 2.187665 3.460765 4.155820 2.767010 1.095944 2.163301 5.398725 5.152147 4.978938 4.670864 6.208043 5.904298 6.436311 5.170187 7.479718 6.426152 7.484101 2.530830 0.000000 5.310281 7.429226 3.920436 3.482098 3.454880 2.189762 5.931984 4.690118 2.159697 1.095587 4.677909 7.204926 6.246008 2.735132 4.927854 4.128673 8.401209 7.458155 9.599695 8.788399 9.780317 4.849510 2.500740 0.000000 2.489500 4.192946 2.737603 2.178864 4.146454 3.474902 4.976946 5.049685 4.933160 4.673723 1.093777 6.344842 3.844213 3.937113 2.176071 3.453566 6.841911 7.437757 8.237671 8.738360 9.098644 6.102266 6.009990 5.625588 0.000000 5.853051 8.142792 4.643736 3.464830 4.929260 2.182402 7.327626 6.356971 4.116492 2.734221 3.939734 8.764499 7.149554 1.096311 3.450994 2.170181 9.806910 9.285743 11.133460 10.678261 11.536220 6.833881 4.828728 2.500143 5.033419 0.000000 4.892001 6.701833 4.670698 3.445095 5.925276 3.949131 7.316082 7.116078 6.206798 5.390614 2.164234 8.746074 6.312454 3.440407 1.095085 2.189148 9.320657 9.750759 10.724086 11.099258 11.548156 8.071086 7.286465 6.004784 2.511753 4.348604 0.000000 6.156579 8.318039 5.366702 3.933261 6.212948 3.452952 8.239811 7.616569 5.897393 4.673993 3.439661 9.729243 7.611533 2.166109 2.189144 1.095437 10.556055 10.507277 11.954314 11.911270 12.583739 8.353641 6.828769 4.830995 4.353539 2.501131 2.513122 0.000000 4.127352 2.330285 5.100053 6.409372 5.104715 7.516697 2.770003 4.069049 6.450822 7.506665 6.876686 2.180564 2.745644 8.814487 8.256760 9.136127 1.092337 3.437472 2.172200 3.918205 3.440328 4.560676 6.775843 8.513345 6.302333 9.682155 8.786300 10.202631 0.000000 5.017259 4.844880 4.999634 6.336506 4.022426 6.791454 2.732340 2.725234 4.740769 6.080310 7.438882 2.187031 4.095938 8.199963 8.710364 9.047866 3.441602 1.096250 3.911214 2.166639 3.434664 2.216948 4.462288 6.783806 7.404652 8.726917 9.579775 10.115251 4.349476 0.000000 6.536845 4.670966 7.408454 8.780929 7.152629 9.791981 4.715569 5.874059 8.378691 9.584210 9.334206 3.449603 5.096610 11.144920 10.722778 11.559922 2.170124 3.911303 1.095568 3.436138 2.178409 5.986879 8.460437 10.516932 8.770355 11.951358 11.265612 12.637884 2.492787 5.006661 0.000000 7.130734 6.314057 7.337340 8.724969 6.422609 9.243410 4.693483 5.035806 7.142653 8.509661 9.753062 3.456238 5.933804 10.661686 11.072699 11.486638 3.921509 2.172331 3.437013 1.095680 2.181100 4.465870 6.747888 9.169230 9.590953 11.187357 11.891827 12.563599 5.013637 2.487109 4.345773 0.000000 7.740096 6.263221 8.312588 9.746240 7.682824 10.523526 5.439969 6.254138 8.672096 10.012439 10.556399 3.951062 6.326256 11.943621 11.943460 12.583783 3.446429 3.441412 2.182537 2.182844 1.095664 5.966495 8.465601 10.806832 10.169695 12.610189 12.629302 13.679207 4.344467 4.338717 2.514318 2.516997 0.000000 C19H12O2 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 0 260.20209999999986 AuxInfo=1/0/N:21,19,20,16,15,17,18,14,11,10,9,8,12,6,5,4,7,3,13,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:33OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;;s5s7;s5;s6s9;s4;s7;s1s2s7;s6;s11;s14s15;s12;s12;s17;s18;s19s20;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9777838 0.1507916 0.1320702 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= 59130 LenC2= 9667 LenP2D= 31517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.36D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -880.232647840138 -880.295538551204 -0.062890711066 -880.309878102869 -0.014339551665 -880.038156892820 0.271721210048 -880.526236542984 -0.488079650164 -880.533929584688 -0.007693041704 -880.540859399927 -0.006929815239 -880.541464567639 -0.000605167712 -880.541530606510 -0.000066038871 -880.541547930329 -0.000017323819 -880.541647320812 -0.000099390484 -880.541644890202 0.000002430610 -880.541648021664 -0.000003131462 -880.541647957229 0.000000064435 -880.541648084836 -0.000000127607 -880.541648098519 -0.000000013683 -880.541648098870 -0.000000000351 -880.541648098874 -0.000000000005 -880.541648098898 -0.000000000024 -880.541648099 19 8.761167997771e+02 -4.934421522348e+03 1.735004716869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500055. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 1.55D+03 2.84D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.64D+02 2.70D+00. 99 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.38D+00 8.59D-02. 99 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 6.87D-04 1.60D-03. 87 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.96D-07 3.60D-05. 18 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.51D-11 4.61D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 3.82D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 503 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.181 1.623 214.374 1.619 4.896 87.196 841.999 34.429 527.399 3.571 11.461 141.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14144.400S Sun Dec 3 21:29:57 2017 -18.82796 -18.76114 -10.03677 -9.99089 -9.94630 -9.94198 -9.93994 -9.93601 -9.93504 -9.92862 -9.92776 -9.92247 -9.92187 -9.92064 -9.91934 -9.91804 -9.91373 -9.91231 -9.91172 -9.90910 -9.90664 -1.01955 -0.95220 -0.81333 -0.79339 -0.77472 -0.74860 -0.71891 -0.70174 -0.67953 -0.67425 -0.66565 -0.61062 -0.59831 -0.57953 -0.56332 -0.54759 -0.54324 -0.51218 -0.49102 -0.47763 -0.46672 -0.45005 -0.42913 -0.42525 -0.42107 -0.41085 -0.40090 -0.39595 -0.39292 -0.38452 -0.37808 -0.37593 -0.37028 -0.36485 -0.35321 -0.33741 -0.32927 -0.32576 -0.31807 -0.31321 -0.31150 -0.30560 -0.29881 -0.28099 -0.25153 -0.24498 -0.23631 -0.22873 -0.21820 -0.19787 -0.11012 -0.08052 -0.05199 -0.04403 -0.04034 -0.02029 0.01845 0.05490 0.06016 0.08732 0.08765 0.09796 0.10208 0.10665 0.11942 0.12496 0.12703 0.12963 0.13621 0.13977 0.15061 0.15634 0.16134 0.17068 0.18032 0.18626 0.19688 0.20681 0.21001 0.21592 0.22043 0.23179 0.23366 0.23782 0.24309 0.25047 0.25524 0.25991 0.26933 0.27809 0.28002 0.28431 0.28761 0.30489 0.30892 0.30973 0.31711 0.32302 0.32952 0.34118 0.34482 0.34577 0.34862 0.35163 0.35600 0.36305 0.36616 0.36871 0.37077 0.37381 0.38335 0.38692 0.39034 0.39133 0.39725 0.40141 0.40507 0.41221 0.41504 0.42255 0.42538 0.43574 0.43878 0.44630 0.45865 0.46595 0.47819 0.48693 0.49323 0.50233 0.52437 0.52664 0.53501 0.54218 0.55502 0.56234 0.57059 0.57493 0.60412 0.61415 0.62205 0.62371 0.62849 0.64042 0.65631 0.66486 0.69173 0.70450 0.71781 0.73395 0.75816 0.77191 0.78413 0.81139 0.82133 0.84143 0.85140 0.88228 0.89883 0.90772 0.91658 0.93332 0.94089 0.94880 0.96846 0.97732 0.98721 1.00424 1.00747 1.02007 1.03412 1.04285 1.07043 1.11329 1.12041 1.13084 1.14728 1.15892 1.18240 1.20108 1.22742 1.23386 1.27122 1.27958 1.30872 1.31705 1.37149 1.41593 1.46704 1.48367 1.68292 1.75228 22.23225 22.38349 22.45721 22.47771 22.53014 22.55142 22.55789 22.56291 22.57970 22.61951 22.64410 22.67462 22.67640 22.69341 22.73161 22.74932 22.75745 22.77384 22.79110 41.51500 41.55863 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 O O C C 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 -0.258385 -0.198992 0.027283 0.207729 0.408132 0.423496 0.132522 -0.404831 -0.442294 -0.475183 -0.373102 0.342343 0.050181 -0.420414 -0.234123 -0.235610 -0.367419 -0.394437 -0.236203 -0.242241 -0.237505 0.257524 0.238792 0.241585 0.283234 0.243859 0.235816 0.232086 0.275226 0.232960 0.229634 0.227163 0.231174 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 21 O O C C C C C C C C C C C C C C C C C C C -0.258385 -0.198992 0.027283 0.207729 0.408132 0.423496 0.132522 -0.147307 -0.203502 -0.233598 -0.089868 0.342343 0.050181 -0.176555 0.001693 -0.003524 -0.092193 -0.161477 -0.006569 -0.015078 -0.006331 0.00000 6.29288065e-01 1.65299611e+00 -1.74286806e-01 4.42180696e+02 1.62331428e+00 2.14373739e+02 1.61911246e+00 4.89597318e+00 8.71963535e+01 -3.2264 -0.0003 -0.0001 0.0003 3.8776 6.9037 31.6547 49.4967 80.2381 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6350 49.4868 80.2380 87.7385 122.7898 158.1207 174.5444 211.3829 244.3760 266.3013 302.0310 361.9258 387.0795 403.1720 413.1480 426.3274 428.8331 473.3926 505.0773 516.1360 529.2975 572.8720 573.3093 611.8415 619.6000 647.6962 681.1688 688.0870 697.7456 726.1211 749.5575 764.3778 768.5298 783.7206 800.6284 826.8312 831.2145 848.2733 881.9577 892.7606 919.1763 932.5240 965.4473 975.3231 980.8670 981.9931 988.7075 997.1582 1002.4394 1021.9691 1031.7454 1053.7623 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