Gaussian 09 GINC-KIMIK2033 CBGUSER 000240169 EM64L-G09RevD.01 2-Feb-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 260.2053999999998 0 1 AuxInfo=1/0/N:10,11,21,13,19,20,12,9,17,18,6,4,16,8,5,15,7,14,3,2,1/E:(1,2)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:43O1NNCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s6;s7;s5;s4;s4;s8s9;s8;s1s2s3;s3;;s15;s15;s16s17;s16s18;s16;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s2;s13;s13;s13;s3;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12092.inp" -scrdir="/scratch/" chk=000240169.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240169 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 16 14 14 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 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 15 15 16 16 16 17 17 18 18 19 20 21 21 21 14 7 14 32 14 15 36 5 10 11 22 6 9 7 23 8 12 13 12 24 25 26 27 28 29 30 31 33 34 35 17 18 19 20 21 19 37 20 38 39 40 41 42 43 1.2168 1.4355 1.4184 1.0199 1.421 1.4343 1.0195 1.5183 1.5337 1.5336 1.1211 1.4009 1.4005 1.401 1.0967 1.4218 1.3988 1.4961 1.397 1.0874 1.0972 1.0947 1.0957 1.0957 1.0947 1.0972 1.0901 1.0999 1.0986 1.0986 1.4098 1.4056 1.4026 1.4051 1.4941 1.395 1.0866 1.393 1.0958 1.0891 1.0899 1.0995 1.0972 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 7 14 14 14 15 5 5 5 10 10 11 4 4 6 5 5 7 2 2 6 7 7 12 5 5 12 4 4 4 25 25 26 4 4 4 28 28 29 8 8 9 8 8 8 33 33 34 1 1 2 3 3 17 19 19 20 15 15 19 15 15 20 16 16 17 16 16 18 16 16 16 41 41 42 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 21 21 21 14 32 32 15 36 36 10 11 22 11 22 22 6 9 9 7 23 23 6 8 8 12 13 13 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 9 31 31 33 34 35 34 35 35 2 3 3 17 18 18 20 21 21 19 37 37 20 38 38 17 39 39 18 40 40 41 42 43 42 43 43 125.1719 115.6388 119.1893 124.8356 119.784 115.3804 110.3611 110.3678 108.887 111.3928 107.8671 107.8654 120.6146 119.9008 119.4845 120.4696 119.1906 120.3398 121.6514 118.0442 120.3043 118.2043 122.338 119.4577 120.0675 120.3671 119.5653 111.7247 111.2185 111.2625 107.3479 107.1825 107.8912 111.2622 111.2185 111.7262 107.8912 107.1817 107.3474 121.4698 119.3918 119.1384 111.8644 111.6968 111.6971 106.2031 106.2028 108.8693 124.1769 123.2996 112.5235 116.8514 122.9707 120.1779 119.1136 120.8977 119.9887 119.5712 120.9804 119.4484 119.4379 120.5541 120.008 120.7172 119.9987 119.2841 120.9822 119.7826 119.2352 111.2194 112.7861 111.2187 107.0306 107.2616 107.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 14 14 32 32 7 7 32 32 15 15 36 36 14 14 36 36 10 10 11 11 22 22 5 5 5 11 11 11 22 22 22 5 5 5 10 10 10 22 22 22 4 4 9 9 4 4 6 6 5 5 23 23 2 2 6 6 7 7 13 13 7 7 7 12 12 12 5 5 24 24 3 3 18 18 3 3 17 17 20 20 21 21 19 19 21 21 19 19 19 20 20 20 15 15 37 37 15 15 38 38 2 2 2 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 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 19 19 19 19 20 20 20 20 6 8 6 8 1 3 1 3 1 2 1 2 17 18 17 18 6 9 6 9 6 9 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 23 7 23 12 24 12 24 2 8 2 8 12 13 12 13 9 31 9 31 33 34 35 33 34 35 8 31 8 31 19 37 19 37 20 38 20 38 17 39 17 39 18 40 18 40 41 42 43 41 42 43 16 39 16 39 16 40 16 40 0.0227 -179.9789 -179.9797 0.0187 -0.0035 179.9967 179.999 -0.0008 0.0033 -179.9969 -179.9996 0.0002 179.9902 -0.0107 -0.0071 179.9921 61.8156 -118.1811 -61.7436 118.2597 -179.965 0.0383 -63.8816 176.184 55.8725 59.0815 -60.8528 178.8357 177.2757 57.3414 -62.9702 -55.8612 -176.1726 63.8927 -178.8205 60.8681 -59.0665 62.9843 -57.3271 -177.2618 -179.9971 0.0038 -0.0004 -179.9994 179.9972 -0.0031 0.0005 -179.9999 179.9983 -0.0001 -0.0027 179.999 -179.998 0.0019 0.0004 -179.9996 -0.0003 -179.9997 179.9997 0.0004 179.9917 -61.1099 61.0934 -0.0083 118.8901 -118.9066 -0.0002 179.9992 -179.9998 -0.0004 179.9988 -0.0012 -0.0003 179.9996 -179.9989 0.0013 0.0002 -179.9996 0.0002 180.0 -179.9995 0.0004 -0.0003 179.9999 179.9993 -0.0004 -120.2676 -0.0106 120.2466 59.7328 179.9898 -59.753 0.0001 -179.9997 -179.9998 0.0004 0.0002 179.9999 179.9999 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12004 LenP2D= 37308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.26D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00321 0.00523 0.00817 0.00843 0.01222 0.01237 0.01329 0.01339 0.01412 0.01418 0.01447 0.01517 0.01541 0.01740 0.01768 0.01923 0.02000 0.02052 0.02057 0.02075 0.02080 0.02088 0.02102 0.02104 0.02107 0.02113 0.02118 0.02123 0.03820 0.04846 0.05387 0.05474 0.05482 0.05544 0.05548 0.05684 0.06960 0.07175 0.07219 0.07277 0.14086 0.15295 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16015 0.16028 0.16082 0.16852 0.18283 0.21920 0.22171 0.22455 0.22974 0.23139 0.23533 0.23876 0.24205 0.24843 0.24914 0.25000 0.25001 0.25078 0.29088 0.29155 0.30684 0.31414 0.32683 0.33155 0.33466 0.33620 0.33738 0.33740 0.33765 0.33835 0.33901 0.33939 0.33992 0.33995 0.34118 0.34167 0.34223 0.34275 0.34735 0.34815 0.34887 0.34968 0.35113 0.35237 0.37186 0.38271 0.40355 0.40687 0.41096 0.41336 0.41952 0.43435 0.44253 0.44373 0.44410 0.44798 0.45304 0.45506 0.45782 0.46010 0.47668 0.48979 0.59280 0.75625 RFO step: Lambda=-4.55146304D-07. 1 2 0.00085042 0.00000054 0.00000032 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.39232 2.69518 2.65745 1.92954 2.65894 2.69209 1.93186 2.89432 2.93354 2.93346 2.09607 2.67568 2.67334 2.67647 2.06268 2.70759 2.66701 2.87352 2.67004 2.07177 2.08900 2.09029 2.08811 2.08810 2.09031 2.08901 2.07283 2.08318 2.09726 2.09727 2.68344 2.68519 2.67821 2.68136 2.87070 2.66420 2.07600 2.66334 2.06153 2.07228 2.07365 2.09087 2.08576 2.09087 2.23832 1.99685 2.04802 2.23084 2.05697 1.99537 1.94789 1.94841 1.87471 1.93140 1.87887 1.87893 2.10089 2.10768 2.07461 2.10839 2.11075 2.06405 2.14026 2.03969 2.10324 2.05609 2.12207 2.10503 2.09888 2.09176 2.09255 1.93593 1.92906 1.94109 1.88277 1.88184 1.89119 1.94112 1.92899 1.93614 1.89114 1.88185 1.88263 2.12517 2.07067 2.08734 1.92701 1.96168 1.96179 1.86241 1.86244 1.88303 2.17092 2.15926 1.95301 2.04666 2.15954 2.07699 2.04879 2.11992 2.11448 2.10411 2.09375 2.08533 2.08458 2.08184 2.11677 2.11645 2.08699 2.07975 2.13546 2.07991 2.06782 1.94443 1.94544 1.94439 1.87922 1.86745 1.87925 0.00025 -3.14142 -3.14148 0.00003 -0.00012 -3.14053 -3.14157 0.00120 0.00066 3.14109 -3.14051 -0.00008 -3.14073 0.00088 0.00045 -3.14112 1.08833 -2.05292 -1.08334 2.05861 -3.13928 0.00266 -1.10088 3.09481 0.99337 1.08029 -1.00721 -3.10865 3.12923 1.04174 -1.05971 -0.99276 -3.09411 1.10166 3.10956 1.00820 -1.07921 1.06065 -1.04071 -3.12812 -3.14124 0.00045 0.00001 -3.14149 3.14110 -0.00047 -0.00015 3.14147 -3.14150 0.00018 0.00000 -3.14151 3.14145 -0.00020 -0.00022 3.14132 0.00009 -3.14150 -3.14145 0.00015 -3.14102 -1.06373 1.06476 0.00051 2.07781 -2.07689 0.00010 -3.14150 -3.14152 0.00007 -3.14159 0.00006 -0.00002 -3.14156 3.14156 -0.00010 -0.00001 3.14152 0.00003 3.14158 -3.14155 0.00001 -0.00006 -3.14158 3.14152 0.00000 -2.09925 0.00037 2.09999 1.04236 -3.14121 -1.04159 0.00001 -3.14155 3.14155 -0.00001 0.00005 3.14157 -3.14147 0.00005 -0.00016 -0.00005 -0.00002 -0.00001 0.00015 0.00012 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00006 -0.00005 0.00003 0.00000 0.00006 -0.00001 0.00002 0.00002 0.00004 0.00003 0.00004 0.00004 0.00003 0.00005 0.00001 0.00003 0.00004 0.00004 0.00002 0.00005 0.00001 0.00003 -0.00002 0.00004 0.00002 0.00004 -0.00003 0.00002 0.00002 0.00004 0.00004 0.00003 -0.00015 0.00007 0.00008 0.00015 -0.00006 -0.00010 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00014 0.00009 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00014 0.00017 -0.00003 -0.00012 0.00012 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00005 0.00000 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00007 0.00004 -0.00002 0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00006 0.00001 0.00001 -0.00006 -0.00008 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00018 0.00016 0.00016 0.00016 0.00015 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00031 -0.00004 0.00014 -0.00004 0.00034 0.00017 -0.00005 -0.00004 -0.00008 -0.00008 -0.00009 0.00006 0.00012 -0.00007 0.00004 0.00001 0.00012 -0.00001 0.00006 0.00007 0.00013 0.00009 0.00011 0.00011 0.00009 0.00013 0.00004 0.00007 0.00011 0.00010 0.00006 0.00003 0.00004 0.00007 -0.00006 0.00007 0.00007 0.00010 -0.00005 0.00005 0.00004 0.00010 0.00011 0.00010 -0.00033 0.00015 0.00018 0.00027 -0.00004 -0.00023 -0.00015 -0.00014 0.00013 0.00000 0.00008 0.00010 -0.00011 0.00004 0.00007 -0.00006 -0.00021 0.00026 -0.00023 0.00016 0.00007 -0.00001 -0.00001 0.00002 -0.00006 0.00005 0.00002 0.00000 0.00003 0.00003 -0.00004 0.00002 -0.00005 0.00004 0.00002 0.00001 -0.00005 0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00011 0.00006 0.00005 -0.00002 -0.00001 0.00003 -0.00020 0.00039 -0.00019 -0.00026 0.00022 0.00004 0.00006 0.00007 -0.00013 -0.00001 0.00004 -0.00004 -0.00001 0.00020 -0.00019 -0.00004 0.00002 0.00001 -0.00004 -0.00001 0.00006 0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00006 0.00009 -0.00009 -0.00006 0.00057 -0.00057 0.00073 -0.00041 -0.00043 0.00070 -0.00051 0.00062 -0.00004 -0.00001 0.00004 0.00007 0.00004 0.00002 0.00025 0.00024 0.00013 0.00012 0.00059 0.00062 0.00064 0.00030 0.00032 0.00035 0.00047 0.00049 0.00052 -0.00068 -0.00065 -0.00062 -0.00038 -0.00035 -0.00032 -0.00054 -0.00051 -0.00048 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00012 0.00010 0.00008 0.00011 0.00008 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 2.39201 2.69513 2.65759 1.92950 2.65929 2.69225 1.93181 2.89428 2.93346 2.93337 2.09597 2.67575 2.67346 2.67640 2.06272 2.70760 2.66713 2.87351 2.67010 2.07183 2.08913 2.09038 2.08822 2.08821 2.09039 2.08914 2.07287 2.08325 2.09737 2.09737 2.68350 2.68522 2.67825 2.68143 2.87064 2.66427 2.07607 2.66344 2.06148 2.07232 2.07369 2.09097 2.08587 2.09097 2.23799 1.99699 2.04820 2.23112 2.05693 1.99514 1.94774 1.94826 1.87484 1.93140 1.87896 1.87903 2.10078 2.10772 2.07468 2.10833 2.11054 2.06431 2.14003 2.03985 2.10331 2.05608 2.12206 2.10505 2.09881 2.09181 2.09256 1.93593 1.92910 1.94112 1.88273 1.88186 1.89113 1.94116 1.92901 1.93615 1.89109 1.88187 1.88259 2.12515 2.07069 2.08734 1.92691 1.96174 1.96184 1.86239 1.86243 1.88305 2.17072 2.15965 1.95282 2.04639 2.15976 2.07703 2.04885 2.11999 2.11435 2.10410 2.09379 2.08529 2.08456 2.08205 2.11658 2.11641 2.08701 2.07976 2.13541 2.07990 2.06787 1.94445 1.94542 1.94442 1.87920 1.86746 1.87922 0.00031 -3.14133 -3.14157 -0.00003 0.00045 -3.14110 -3.14084 0.00079 0.00023 -3.14140 -3.14102 0.00054 -3.14077 0.00087 0.00049 -3.14105 1.08836 -2.05289 -1.08308 2.05885 -3.13914 0.00278 -1.10029 3.09543 0.99401 1.08058 -1.00689 -3.10831 3.12970 1.04223 -1.05919 -0.99344 -3.09476 1.10105 3.10917 1.00785 -1.07953 1.06011 -1.04122 -3.12860 -3.14125 0.00045 0.00001 -3.14148 3.14112 -0.00045 -0.00015 3.14147 -3.14147 0.00017 0.00002 -3.14152 3.14142 -0.00022 -0.00022 3.14133 0.00008 -3.14150 -3.14146 0.00014 -3.14103 -1.06380 1.06481 0.00052 2.07775 -2.07683 0.00010 -3.14150 -3.14152 0.00007 -3.14157 0.00008 -0.00002 -3.14156 3.14153 -0.00014 -0.00001 3.14150 0.00002 3.14159 -3.14158 -0.00001 -0.00005 -3.14158 3.14154 0.00001 -2.09912 0.00047 2.10007 1.04247 -3.14113 -1.04153 0.00002 -3.14155 3.14156 -0.00001 0.00005 3.14158 -3.14146 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000037 0.003622 0.000851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.950877e-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 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 15 15 16 16 16 17 17 18 18 19 20 21 21 21 14 7 14 32 14 15 36 5 10 11 22 6 9 7 23 8 12 13 12 24 25 26 27 28 29 30 31 33 34 35 17 18 19 20 21 19 37 20 38 39 40 41 42 43 1.266 1.4262 1.4063 1.0211 1.4071 1.4246 1.0223 1.5316 1.5524 1.5523 1.1092 1.4159 1.4147 1.4163 1.0915 1.4328 1.4113 1.5206 1.4129 1.0963 1.1055 1.1061 1.105 1.105 1.1061 1.1055 1.0969 1.1024 1.1098 1.1098 1.42 1.4209 1.4172 1.4189 1.5191 1.4098 1.0986 1.4094 1.0909 1.0966 1.0973 1.1064 1.1037 1.1064 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 7 14 14 14 15 5 5 5 10 10 11 4 4 6 5 5 7 2 2 6 7 7 12 5 5 12 4 4 4 25 25 26 4 4 4 28 28 29 8 8 9 8 8 8 33 33 34 1 1 2 3 3 17 19 19 20 15 15 19 15 15 20 16 16 17 16 16 18 16 16 16 41 41 42 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 21 21 21 14 32 32 15 36 36 10 11 22 11 22 22 6 9 9 7 23 23 6 8 8 12 13 13 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 9 31 31 33 34 35 34 35 35 2 3 3 17 18 18 20 21 21 19 37 37 20 38 38 17 39 39 18 40 40 41 42 43 42 43 43 128.246 114.4108 117.3431 127.8179 117.8559 114.3263 111.6061 111.6355 107.4129 110.6609 107.6515 107.6549 120.372 120.7614 118.8666 120.8016 120.9371 118.2613 122.628 116.8654 120.5066 117.8051 121.5858 120.6091 120.2569 119.849 119.8941 110.9204 110.5271 111.2165 107.8749 107.8213 108.357 111.2178 110.5228 110.9326 108.3544 107.822 107.867 121.7632 118.6408 119.596 110.4098 112.3961 112.4022 106.7082 106.7101 107.8894 124.3843 123.7162 111.8994 117.2648 123.7324 119.0028 117.3869 121.4623 121.1508 120.5566 119.9629 119.4805 119.4374 119.2807 121.2818 121.2637 119.5757 119.1607 122.3526 119.1703 118.4771 111.4077 111.4653 111.4053 107.6715 106.9968 107.673 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 14 14 32 32 7 7 32 32 15 15 36 36 14 14 36 36 10 10 11 11 22 22 5 5 5 11 11 11 22 22 22 5 5 5 10 10 10 22 22 22 4 4 9 9 4 4 6 6 5 5 23 23 2 2 6 6 7 7 13 13 7 7 7 12 12 12 5 5 24 24 3 3 18 18 3 3 17 17 20 20 21 21 19 19 21 21 19 19 19 20 20 20 15 15 37 37 15 15 38 2 2 2 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 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 19 19 19 19 20 20 20 6 8 6 8 1 3 1 3 1 2 1 2 17 18 17 18 6 9 6 9 6 9 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 23 7 23 12 24 12 24 2 8 2 8 12 13 12 13 9 31 9 31 33 34 35 33 34 35 8 31 8 31 19 37 19 37 20 38 20 38 17 39 17 39 18 40 18 40 41 42 43 41 42 43 16 39 16 39 16 40 16 0.0142 -179.9903 -179.9936 0.002 -0.0067 -179.9392 -179.9988 0.0687 0.0379 -180.029 -179.9379 -0.0048 -179.9508 0.0505 0.0257 -179.9729 62.3564 -117.6235 -62.0706 117.9495 -179.8674 0.1527 -63.0757 177.3198 56.9158 61.8958 -57.7088 -178.1127 179.2916 59.6871 -60.7169 -56.8807 -177.2795 63.1206 178.1644 57.7657 -61.8342 60.7707 -59.6281 -179.228 -179.9796 0.0257 0.0007 -179.994 179.9717 -0.0269 -0.0085 179.9928 -179.9946 0.0101 0.0003 -179.9951 179.9917 -0.0114 -0.0127 179.9843 0.0049 -179.9945 -179.9921 0.0085 -179.9673 -60.9473 61.0062 0.0295 119.0495 -118.9969 0.0057 -179.9949 -179.9956 0.0038 -179.9999 0.0032 -0.0011 -179.998 179.9983 -0.0058 -0.0003 179.9956 0.0018 179.9995 -179.9974 0.0003 -0.0033 -179.9993 179.9959 -0.0001 -120.2779 0.0212 120.3206 59.7229 -179.978 -59.6786 0.0004 -179.9974 179.9973 -0.0005 0.0026 179.9986 -179.9932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:10,11,21,13,19,20,12,9,17,18,6,4,16,8,5,15,7,14,3,2,1/E:(1,2)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:43O1NNCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s6;s7;s5;s4;s4;s8s9;s8;s1s2s3;s3;;s15;s15;s16s17;s16s18;s16;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s2;s13;s13;s13;s3;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330572 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7.729916 7.584362 7.582944 7.430235 6.365294 2.530778 0.000000 5.207729 6.514760 4.240120 9.868530 9.325446 7.973000 7.752029 8.962500 10.338500 9.596022 9.594217 10.168541 9.167774 5.218708 2.807257 0.000000 4.304581 4.766730 2.423048 9.022888 8.152938 6.751990 6.158876 7.163123 8.924352 8.961366 8.960028 8.484455 7.096783 3.766500 1.409758 2.431503 0.000000 2.790798 4.408018 2.495449 7.436868 6.907124 5.573808 5.493966 6.797966 7.966422 7.215621 7.213846 7.909471 7.242928 3.010973 1.405623 2.435182 2.440374 0.000000 5.264691 6.069981 3.708849 10.026140 9.282829 7.888964 7.425088 8.496137 10.147410 9.865833 9.864287 9.791092 8.483866 4.948483 2.423759 1.402577 1.395024 2.804796 0.000000 4.127159 5.791668 3.752466 8.636285 8.216810 6.913095 6.885153 8.190303 9.320443 8.323551 8.321621 9.298637 8.602734 4.401945 2.416830 1.405110 2.798946 1.393043 2.420597 0.000000 6.587622 8.001159 5.734168 11.147306 10.699722 9.371557 9.217237 10.446515 11.759778 10.803879 10.801956 11.636708 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3.453480 1.096332 3.865334 3.869333 2.177699 4.724775 6.342310 8.884666 11.603925 10.041962 9.214077 11.321653 10.598062 13.067454 2.331611 4.349977 0.000000 4.046529 4.940364 6.205633 2.203943 2.840386 2.903428 4.193990 5.166284 4.112412 1.105453 2.826112 5.099348 6.580283 4.880744 6.928201 9.015911 8.310906 6.594342 9.239077 7.743276 10.269723 3.095166 2.446887 4.584932 0.000000 5.753881 6.494412 7.934388 2.199448 3.509828 4.172410 5.526460 6.240873 4.523528 1.106133 2.786581 5.789766 7.730431 6.575903 8.681698 10.726322 10.073318 8.307961 10.995002 9.417632 11.941158 2.503548 3.955535 4.575544 1.787790 0.000000 5.356320 5.592630 7.233721 2.207338 2.796213 3.445732 4.563011 5.094640 3.569396 1.104980 3.522969 4.650412 6.499820 5.908758 8.140786 10.417005 9.455510 8.012430 10.492857 9.223344 11.723506 2.520075 3.537254 3.736251 1.786249 1.792868 0.000000 5.347076 5.588389 7.227432 2.207312 2.796489 3.442068 4.560802 5.096033 3.574083 3.522996 1.104975 4.654708 6.501628 5.901588 8.133414 10.408588 9.449644 8.002614 10.486271 9.213350 11.714792 2.520457 3.530025 3.743400 3.847044 3.800443 4.382504 0.000000 5.749926 6.492996 7.932021 2.199363 3.510075 4.171185 5.525902 6.241776 4.525494 2.786961 1.106143 5.791723 7.731583 6.573082 8.678767 10.722789 10.071195 8.303644 10.992498 9.413179 11.937440 2.503114 3.952598 4.578449 3.160301 2.562256 3.800459 1.792844 0.000000 4.040262 4.938863 6.202479 2.204064 2.841443 2.902061 4.193903 5.168414 4.115724 2.825785 1.105459 5.102808 6.582719 4.876794 6.924105 9.010930 8.308042 6.588066 9.235617 7.736891 10.264505 3.095273 2.441783 4.589035 2.648964 3.158996 3.847056 1.786257 1.787714 0.000000 6.415568 4.595870 6.893281 4.735463 3.442285 3.907133 3.429483 2.163109 2.174949 5.703987 5.707496 1.096896 2.733331 5.922348 8.299144 11.158490 9.200955 8.997804 10.582352 10.404159 12.674168 4.679709 4.998323 2.501074 6.093348 6.637684 5.449064 5.455079 6.640364 6.097634 0.000000 3.243212 1.021067 2.432921 5.902301 4.531348 3.365605 2.068909 2.519879 4.741193 6.354335 6.353009 3.924437 2.365092 2.083077 3.851749 6.704542 4.599631 4.854699 5.995863 6.185784 8.220725 6.674268 3.713920 5.815572 5.897077 7.420064 6.406135 6.403073 7.419174 5.896489 4.616295 0.000000 6.254656 3.959810 5.889317 6.380797 4.876660 4.640831 3.482933 2.167161 4.041743 7.191669 7.194244 2.629918 1.102372 5.354333 7.299850 10.130957 7.899783 8.301020 9.309503 9.644863 11.639361 6.625508 5.596616 4.711347 7.264031 8.242875 6.957535 6.961572 8.244967 7.267663 2.349248 3.460293 0.000000 5.189753 2.890163 4.514493 6.430117 4.923848 4.263778 2.929744 2.197705 4.521055 6.933477 7.257239 3.290185 1.109823 4.163818 5.885583 8.672195 6.433191 6.943869 7.831286 8.247147 10.168296 6.914566 5.009110 5.411645 6.762636 8.035715 6.678394 7.244106 8.317644 7.107256 3.503175 2.226560 1.774937 0.000000 5.190423 2.890861 4.515770 6.430574 4.924110 4.264281 2.930225 2.197783 4.520980 7.257452 6.935483 3.289950 1.109826 4.164510 5.887010 8.673826 6.435214 6.944822 7.833307 8.248291 10.169993 6.914203 5.009754 5.411417 7.107324 8.317945 7.243878 6.679925 8.037595 6.766605 3.502637 2.227260 1.774961 1.794474 0.000000 3.244085 2.442358 1.022296 7.372762 6.199555 4.847970 3.862061 4.604920 6.675342 7.600924 7.598777 5.994856 4.348785 2.090235 2.067459 4.767843 2.518035 3.377552 3.925379 4.511546 6.260834 8.289889 4.756873 7.768945 6.894269 8.592722 7.749352 7.744863 8.591252 6.892567 6.717579 2.101399 5.396106 3.976467 3.978166 0.000000 4.899641 4.704823 2.640103 9.496446 8.413919 7.029344 6.130089 6.860125 8.949304 9.603905 9.601951 8.259679 6.433968 4.045229 2.186673 3.451638 1.098571 3.446567 2.172307 3.900668 4.733383 10.463439 6.777592 10.043966 8.781933 10.535786 9.778485 9.774293 10.534527 8.780373 8.939690 4.341011 7.406854 5.947217 5.949656 2.278055 0.000000 2.186127 4.184874 2.755482 6.850110 6.391306 5.077519 5.124365 6.484794 7.506180 6.639347 6.632664 7.533727 7.042910 2.783853 2.173817 3.467284 3.434641 1.090917 3.916761 2.184755 4.743636 7.953625 4.221648 8.507963 5.618238 7.296633 7.120947 7.109446 7.291311 5.610272 8.553547 4.796390 8.138162 6.881082 6.881547 3.754728 4.346331 0.000000 6.411838 6.890749 4.595505 11.292898 10.401108 8.986076 8.300716 9.193082 11.114856 11.235491 11.232652 10.566416 8.886771 5.925597 3.444168 2.178369 2.167212 3.922376 1.096601 3.423211 2.772559 12.332115 8.514746 12.209159 10.287630 12.051311 11.493194 11.487535 12.049311 10.284900 11.317064 6.701246 9.879582 8.396725 8.399042 4.599904 2.484804 5.013257 0.000000 4.685321 6.552978 4.663180 9.193087 8.857116 7.568344 7.597020 8.925041 10.001196 8.849652 8.843126 10.019285 9.343626 5.152776 3.430876 2.176064 3.899426 2.159930 3.420930 1.097329 2.760838 10.302274 6.673164 10.992615 7.776567 9.366443 9.350061 9.338682 9.361115 7.768929 11.024499 7.009455 10.445996 9.087574 9.088459 5.482943 4.997968 2.499259 4.336081 0.000000 7.066673 8.510547 6.302366 11.781771 11.302773 9.952249 9.737584 10.936014 12.334811 11.571039 11.367849 12.159432 11.061708 7.206122 4.897497 2.181491 4.510739 4.224810 3.296680 2.886826 1.106442 12.884857 9.161223 13.370993 10.519250 12.129950 12.062400 11.725291 11.936440 10.287003 13.086422 8.712773 12.140113 10.757919 10.610069 6.816171 5.410539 4.985341 3.543900 2.824145 0.000000 7.537910 8.609394 6.288261 12.419309 11.766488 10.368129 9.944597 11.019505 12.674542 12.197574 12.193572 12.328100 10.931434 7.418755 4.903633 2.180152 4.076387 4.657322 2.668916 3.476203 1.103736 13.509584 9.693862 13.746621 11.159382 12.862134 12.554528 12.546996 12.859100 11.155128 13.179976 8.630328 11.974715 10.484691 10.486742 6.583008 4.753089 5.622720 2.417950 3.830774 1.784340 0.000000 7.065682 8.510139 6.302285 11.779729 11.301234 9.950911 9.736771 10.935386 12.333516 11.370505 11.563369 12.158537 11.061551 7.205695 4.897413 2.181460 4.510861 4.224532 3.296895 2.886500 1.106441 12.883150 9.159685 13.369581 10.289741 11.937748 11.732630 12.051004 12.123044 10.510493 13.085660 8.712774 12.139886 10.608592 10.759506 6.816301 5.410740 4.984931 3.544290 2.823586 1.778804 1.784356 0.000000 0.5982812 0.1201260 0.1024263 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= 241 241 242 242 242 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 11901 LenP2D= 36901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.81D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 241 241 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -882.189715066349 -882.163984786023 0.025730280326 -882.533078633583 -0.369093847560 -882.466442529522 0.066636104061 -882.647250086843 -0.180807557321 -882.694661797559 -0.047411710716 -882.695455157852 -0.000793360293 -882.695675383232 -0.000220225380 -882.695687135387 -0.000011752155 -882.695892283508 -0.000205148121 -882.695891418410 0.000000865098 -882.695892893593 -0.000001475182 -882.695892911925 -0.000000018333 -882.695892940753 -0.000000028827 -882.695892943659 -0.000000002906 -882.695892943804 -0.000000000145 -882.695892943850 -0.000000000046 -882.695892944 17 8.789462072906e+02 -5.149334578596e+03 1.839676531532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10654830e-01 1.39380988e+00 -2.63121948e-03 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 8 7 7 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 1 1 1 1 1 1 1 1 1 1 -0.007009501 -0.063937697 0.000059132 -0.001770868 -0.005018883 0.000018369 -0.003413658 -0.009042539 0.000029099 -0.006532334 0.000508260 0.000039882 -0.009628413 -0.004119090 0.000077902 0.004534368 -0.014439919 -0.000035882 0.014394205 0.006399469 -0.000112492 -0.001514061 0.000744450 0.000019334 -0.006232051 -0.000883165 0.000044368 0.000516682 -0.003207897 0.004117106 0.000458432 -0.003207374 -0.004126646 -0.004494581 0.003268728 0.000037534 0.001579754 0.008053817 -0.000021126 0.009263607 0.072221273 -0.000083166 -0.016335679 0.014592161 0.000146919 0.006956663 -0.002912134 -0.000063072 -0.002548201 0.000373899 0.000024385 -0.011923139 -0.012980624 0.000105933 0.003547882 0.003328775 -0.000029928 0.002390551 -0.000303867 -0.000025062 0.010464661 -0.004771750 -0.000092973 0.007296249 0.002047462 -0.000054196 -0.001877602 0.005839907 0.000023178 -0.005625279 -0.002396419 0.000045080 0.005468729 0.000384269 -0.001010055 -0.002770524 -0.007326296 -0.000163829 -0.002378502 0.003103541 0.005031424 -0.002455631 0.003093479 -0.004992808 -0.002767509 -0.007321509 0.000224628 0.005491746 0.000368691 0.000916906 -0.001866211 0.004303688 0.000012580 0.001109845 0.000074867 -0.000016885 -0.002424459 -0.000595035 0.000025486 0.005407829 0.003096178 0.004402036 0.005334987 0.003089911 -0.004493061 -0.001242942 0.001404511 0.000009430 -0.002233555 0.007329294 0.000018114 0.003007581 0.004474799 -0.000027538 0.004409009 0.002046592 -0.000037492 0.000750307 -0.004379065 -0.000005653 0.001096789 -0.003624492 -0.003171656 0.002416389 0.003944235 -0.000020300 0.001148434 -0.003624503 0.003154995 0.072221273 0.009705439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.706191472795 -882.706233246331 -0.000041773536 -882.706233084744 0.000000161588 -882.706233373110 -0.000000288366 -882.706233389562 -0.000000016452 -882.706233396157 -0.000000006596 -882.706233396381 -0.000000000224 -882.706233396431 -0.000000000050 -882.706233396437 -0.000000000005 -882.706233396 9 8.781235040522e+02 -5.112580396297e+03 1.821704357669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 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 V V V V V V V V V V V V V V V -18.737345 -14.045064 -14.043124 -10.038283 -9.952820 -9.948819 -9.913391 -9.908528 -9.907497 -9.907323 -9.903159 -9.900909 -9.898899 -9.898680 -9.898227 -9.894283 -9.890691 -9.888940 -9.885991 -9.872756 -9.872738 -0.968100 -0.876329 -0.855985 -0.775484 -0.765937 -0.724742 -0.698782 -0.682695 -0.672751 -0.667619 -0.627671 -0.616784 -0.602469 -0.584446 -0.565486 -0.546017 -0.529846 -0.525474 -0.513128 -0.497332 -0.478012 -0.450815 -0.422728 -0.415772 -0.414014 -0.404928 -0.404818 -0.384738 -0.382077 -0.378409 -0.377928 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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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13249 0.85922 0.96949 0.86246 1.30562 1.01553 1.06999 0.44141 0.22149 0.41086 1.15909 0.83118 0.81610 0.75700 0.96495 0.97592 1.18979 0.16555 0.15619 0.50402 1.15909 0.83118 0.81739 0.75132 0.96128 0.97144 1.19632 0.15092 0.16619 0.49978 1.17432 0.81407 0.72118 0.62119 0.90797 0.85563 0.85418 0.19126 0.07223 0.03887 1.17443 0.81390 0.75647 0.41185 0.91481 0.91110 0.74761 -0.36843 -0.20026 0.20809 1.17429 0.81390 0.74445 0.59107 0.94144 0.92358 0.77895 0.10010 0.20538 0.24501 1.17438 0.81390 0.75937 0.36875 0.79722 0.95804 0.81643 -0.06496 -0.12138 0.20424 1.17433 0.81398 0.74736 0.40979 0.91610 0.87521 0.80573 -0.08163 -0.14044 0.22744 1.17437 0.81405 0.74859 0.55943 0.93082 0.91125 0.77861 0.21132 0.12573 0.26298 1.17427 0.81432 0.72643 0.69242 0.91783 0.90098 0.87929 0.22092 0.20353 0.16654 1.17427 0.81432 0.72641 0.69251 0.91824 0.90081 0.87909 0.22168 0.20331 0.16599 1.17440 0.81403 0.75241 0.53831 0.91493 0.93156 0.76526 0.06428 0.17626 0.25805 1.17419 0.81429 0.72002 0.74354 0.92961 0.88475 0.91571 0.29328 0.17103 0.20789 1.17445 0.81437 0.78943 0.13178 0.84523 0.86064 0.79171 0.14725 0.03517 0.15102 1.17439 0.81411 0.76532 0.30743 0.82002 0.93834 0.81155 -0.10601 -0.20400 0.19964 1.17441 0.81408 0.75622 0.38519 0.90022 0.90890 0.76720 -0.14842 -0.22158 0.21157 1.17433 0.81411 0.74579 0.54500 0.91318 0.91538 0.80070 0.10523 0.16566 0.27353 1.17434 0.81407 0.75123 0.54926 0.95438 0.90710 0.76611 0.08010 0.09911 0.23876 1.17441 0.81407 0.75290 0.53900 0.92202 0.92087 0.76559 0.15906 0.10466 0.25198 1.17439 0.81402 0.75039 0.56858 0.91587 0.93519 0.75921 0.00952 0.17551 0.25199 1.17420 0.81432 0.72316 0.73070 0.87747 0.92799 0.92430 0.16280 0.24505 0.23082 0.51838 0.27802 0.50654 0.18813 0.51662 0.24853 0.51080 0.26489 0.51122 0.28043 0.51113 0.26605 0.51112 0.26603 0.51121 0.28045 0.51080 0.26495 0.51734 0.25891 0.50072 0.18820 0.51025 0.24082 0.50794 0.26775 0.50793 0.26769 0.50066 0.21291 0.51629 0.27276 0.50614 0.18880 0.51683 0.25448 0.51587 0.25642 0.50812 0.26181 0.51158 0.26763 0.50812 0.26182 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N 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 H H H H H H H H H H -0.288560 -0.519798 -0.504920 -0.250901 0.630434 -0.518160 0.294024 0.252127 -0.517142 -0.696532 -0.696649 -0.389493 -0.854305 0.258950 0.479205 0.452209 -0.452908 -0.334462 -0.404537 -0.354678 -0.810828 0.203597 0.305328 0.234846 0.224309 0.208349 0.222824 0.222854 0.208340 0.224252 0.223757 0.311074 0.248923 0.224315 0.224383 0.286434 0.210953 0.305062 0.228684 0.227717 0.230071 0.220791 0.230063 0.00000 2.96256886e-01 1.51470983e+00 -1.70861432e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7530 3.8500 -0.0043 3.9230 -111.0251 -108.7178 -133.2467 0.8892 -0.2070 -0.0892 6.6381 8.9454 -15.5835 0.8892 -0.2070 -0.0892 61.6640 47.7497 8.8927 7.9454 -4.0030 2.0372 0.7203 2.8694 2.3588 0.0883 -10569.1240 -2234.7358 -331.0822 -95.8959 36.3079 -76.9821 -0.1290 52.9950 0.4279 -2108.0186 -2115.2206 -470.2222 1.0588 14.3286 -13.1774 0 -882.7062334 4.462E-9 4.387E-5 4.9352817,6.65067,-11.5859517,0.6610788,-0.1539113,-0.0662949 C01 [X(C18H22N2O1)] 0.2962569 1.5147098 -0.0017086 @ -0.000117346 0.000170308 -0.000059269 0.000003619 0.000019612 -0.000032372 0.000001965 0.000135719 -0.000033957 -0.000040473 -0.000015921 -0.000006019 0.000032474 -0.000064294 0.000002309 0.000108184 0.000039428 -0.000002912 -0.000046001 -0.000001462 -0.000004226 0.000053879 0.000021385 -0.000001172 -0.000033344 0.000025142 0.000001471 -0.000014489 0.000036489 -0.000048194 -0.000013747 0.000037976 0.000053171 -0.000041161 -0.000006164 0.000000507 -0.000008760 -0.000045676 -0.000001766 -0.000060069 -0.000261442 0.000149997 0.000077030 -0.000045867 -0.000006136 0.000036294 0.000035270 0.000000408 -0.000052585 0.000025721 -0.000000169 -0.000028006 -0.000014665 -0.000003762 0.000024347 -0.000003884 0.000000159 0.000012894 -0.000041337 0.000001980 -0.000067962 0.000005636 0.000000841 0.000032557 -0.000004741 -0.000000023 0.000006055 -0.000037120 0.000000113 -0.000023295 -0.000006654 -0.000000133 0.000046172 -0.000005190 -0.000000156 -0.000006424 -0.000031505 0.000003099 -0.000015531 0.000009640 0.000033484 -0.000016046 0.000008716 -0.000034421 -0.000005615 -0.000029918 -0.000001861 0.000047511 -0.000007440 -0.000001262 -0.000012839 0.000006219 0.000000197 -0.000009460 -0.000012007 -0.000008874 -0.000027435 0.000007915 0.000001263 0.000014459 0.000012687 0.000031398 0.000014060 0.000011177 -0.000031413 0.000018253 -0.000018819 -0.000003192 0.000001946 0.000028179 -0.000000207 0.000040903 0.000006018 0.000002042 0.000012423 0.000016461 0.000000043 0.000011559 -0.000011403 -0.000000080 0.000009633 -0.000013455 -0.000029728 0.000024756 0.000034156 0.000001217 0.000009617 -0.000014892 0.000027606 260.2053999999998 AuxInfo=1/0/N:10,11,21,13,19,20,12,9,17,18,6,4,16,8,5,15,7,14,3,2,1/E:(1,2)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:43O1NNCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s6;s7;s5;s4;s4;s8s9;s8;s1s2s3;s3;;s15;s15;s16s17;s16s18;s16;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s2;s13;s13;s13;s3;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000240169 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:10,11,21,13,19,20,12,9,17,18,6,4,16,8,5,15,7,14,3,2,1/E:(1,2)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:43O1NNCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s6;s7;s5;s4;s4;s8s9;s8;s1s2s3;s3;;s15;s15;s16s17;s16s18;s16;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s2;s13;s13;s13;s3;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12710.inp" -scrdir="/scratch/" chk=000240169-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240169 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 16 14 14 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 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000272 0.000045 0.009694 0.003215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.746268e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.0462932911 254 592 254 76 76 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:10,11,21,13,19,20,12,9,17,18,6,4,16,8,5,15,7,14,3,2,1/E:(1,2)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:43O1NNCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s6;s7;s5;s4;s4;s8s9;s8;s1s2s3;s3;;s15;s15;s16s17;s16s18;s16;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s2;s13;s13;s13;s3;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364533 0.000000 2.357954 2.330961 0.000000 4.915544 5.051623 6.864857 0.000000 4.260055 3.783353 5.842318 1.531610 0.000000 2.906845 2.493671 4.437109 2.558046 1.415911 0.000000 3.005038 1.426226 3.715098 3.865458 2.462636 1.416326 0.000000 4.413589 2.435960 4.731632 4.400375 2.868766 2.473696 1.432792 0.000000 5.325022 4.249694 6.520773 2.561939 1.414673 2.437240 2.824218 2.467307 0.000000 4.921388 5.451479 6.997799 1.552362 2.550813 3.144329 4.459685 5.176547 3.630226 0.000000 4.916044 5.449429 6.994538 1.552319 2.551220 3.142408 4.458793 5.177684 3.633035 2.553434 0.000000 5.374065 3.719868 6.049137 3.860331 2.451936 2.810245 2.435411 1.411321 1.412925 4.807724 4.810359 0.000000 5.197567 2.873844 4.797474 5.920893 4.389289 3.875599 2.578260 1.520600 3.857641 6.652034 6.653419 2.547450 0.000000 1.265962 1.406262 1.407051 5.458590 4.475817 3.061692 2.548499 3.787500 5.261371 5.628948 5.625083 4.975607 4.259970 0.000000 2.984131 3.711332 1.424591 7.848740 6.991851 5.576477 5.043501 6.136034 7.801355 7.838196 7.834266 7.426488 6.213065 2.543098 0.000000 5.360726 6.563804 4.290094 10.239488 9.599401 8.207482 7.852288 8.996040 10.540559 10.041519 10.036948 10.263544 9.055212 5.307746 2.867298 0.000000 4.383272 4.728434 2.428856 9.193724 8.250786 6.838147 6.134596 7.060088 8.947653 9.206972 9.203996 8.419675 6.864108 3.776997 1.420016 2.463766 0.000000 2.904495 4.452138 2.509331 7.762023 7.162272 5.790397 5.597831 6.863826 8.172190 7.598003 7.592488 8.033211 7.199064 3.077200 1.420943 2.477894 2.447888 0.000000 5.377805 6.061729 3.732668 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8.133415 10.408588 9.449645 8.002614 10.486271 9.213350 11.714792 2.520458 3.530025 3.743399 3.847045 3.800442 4.382503 0.000000 5.749926 6.492995 7.932021 2.199364 3.510075 4.171186 5.525903 6.241777 4.525494 2.786961 1.106144 5.791723 7.731583 6.573083 8.678767 10.722789 10.071195 8.303644 10.992498 9.413179 11.937440 2.503115 3.952598 4.578449 3.160302 2.562256 3.800459 1.792844 0.000000 4.040262 4.938863 6.202480 2.204065 2.841443 2.902062 4.193904 5.168415 4.115725 2.825786 1.105459 5.102809 6.582720 4.876795 6.924106 9.010930 8.308042 6.588066 9.235617 7.736891 10.264506 3.095273 2.441783 4.589035 2.648965 3.158996 3.847056 1.786257 1.787714 0.000000 6.415568 4.595870 6.893282 4.735463 3.442285 3.907133 3.429483 2.163110 2.174949 5.703988 5.707495 1.096896 2.733331 5.922349 8.299144 11.158490 9.200956 8.997804 10.582353 10.404159 12.674168 4.679708 4.998324 2.501074 6.093348 6.637684 5.449065 5.455079 6.640364 6.097634 0.000000 3.243211 1.021067 2.432921 5.902301 4.531348 3.365604 2.068908 2.519878 4.741193 6.354335 6.353009 3.924437 2.365092 2.083077 3.851749 6.704542 4.599631 4.854699 5.995863 6.185783 8.220725 6.674267 3.713919 5.815571 5.897077 7.420063 6.406134 6.403072 7.419173 5.896489 4.616295 0.000000 6.254655 3.959809 5.889317 6.380797 4.876660 4.640831 3.482932 2.167160 4.041742 7.191669 7.194243 2.629917 1.102371 5.354333 7.299849 10.130956 7.899783 8.301019 9.309502 9.644861 11.639360 6.625507 5.596615 4.711346 7.264031 8.242874 6.957535 6.961572 8.244967 7.267663 2.349248 3.460292 0.000000 5.189753 2.890163 4.514493 6.430117 4.923848 4.263778 2.929744 2.197705 4.521055 6.933478 7.257239 3.290185 1.109823 4.163818 5.885583 8.672195 6.433191 6.943869 7.831286 8.247147 10.168296 6.914566 5.009110 5.411645 6.762637 8.035714 6.678395 7.244107 8.317644 7.107256 3.503176 2.226560 1.774937 0.000000 5.190422 2.890861 4.515770 6.430574 4.924110 4.264280 2.930224 2.197783 4.520980 7.257452 6.935482 3.289950 1.109827 4.164509 5.887009 8.673825 6.435213 6.944821 7.833306 8.248290 10.169993 6.914203 5.009753 5.411417 7.107324 8.317944 7.243878 6.679925 8.037595 6.766605 3.502637 2.227259 1.774961 1.794474 0.000000 3.244084 2.442358 1.022296 7.372762 6.199554 4.847970 3.862061 4.604920 6.675342 7.600924 7.598777 5.994857 4.348785 2.090235 2.067459 4.767843 2.518035 3.377552 3.925379 4.511546 6.260834 8.289889 4.756873 7.768945 6.894269 8.592722 7.749353 7.744863 8.591252 6.892567 6.717579 2.101399 5.396105 3.976467 3.978166 0.000000 4.899641 4.704823 2.640102 9.496446 8.413919 7.029344 6.130088 6.860125 8.949305 9.603906 9.601951 8.259679 6.433968 4.045229 2.186673 3.451638 1.098571 3.446567 2.172307 3.900668 4.733383 10.463439 6.777591 10.043966 8.781933 10.535785 9.778485 9.774293 10.534526 8.780373 8.939690 4.341011 7.406853 5.947217 5.949656 2.278055 0.000000 2.186127 4.184873 2.755481 6.850111 6.391306 5.077518 5.124365 6.484793 7.506180 6.639348 6.632664 7.533727 7.042910 2.783853 2.173817 3.467284 3.434642 1.090917 3.916761 2.184754 4.743636 7.953625 4.221648 8.507963 5.618238 7.296633 7.120947 7.109446 7.291311 5.610272 8.553548 4.796390 8.138161 6.881082 6.881546 3.754728 4.346331 0.000000 6.411838 6.890750 4.595505 11.292899 10.401108 8.986076 8.300716 9.193082 11.114857 11.235492 11.232653 10.566417 8.886772 5.925597 3.444168 2.178370 2.167212 3.922377 1.096602 3.423212 2.772560 12.332116 8.514747 12.209160 10.287631 12.051311 11.493195 11.487535 12.049311 10.284901 11.317065 6.701247 9.879582 8.396725 8.399042 4.599904 2.484805 5.013257 0.000000 4.685320 6.552978 4.663179 9.193087 8.857115 7.568343 7.597019 8.925040 10.001196 8.849652 8.843126 10.019285 9.343625 5.152776 3.430876 2.176063 3.899426 2.159930 3.420930 1.097329 2.760838 10.302274 6.673163 10.992614 7.776566 9.366442 9.350061 9.338682 9.361114 7.768929 11.024499 7.009454 10.445995 9.087574 9.088458 5.482942 4.997967 2.499258 4.336081 0.000000 7.066673 8.510547 6.302365 11.781771 11.302773 9.952248 9.737584 10.936013 12.334812 11.571039 11.367850 12.159433 11.061709 7.206122 4.897497 2.181491 4.510739 4.224810 3.296680 2.886826 1.106442 12.884857 9.161222 13.370992 10.519249 12.129950 12.062400 11.725291 11.936439 10.287003 13.086422 8.712773 12.140112 10.757919 10.610068 6.816171 5.410539 4.985341 3.543900 2.824145 0.000000 7.537910 8.609393 6.288260 12.419309 11.766487 10.368129 9.944597 11.019504 12.674542 12.197574 12.193572 12.328100 10.931433 7.418754 4.903632 2.180151 4.076387 4.657322 2.668915 3.476203 1.103735 13.509584 9.693861 13.746621 11.159381 12.862133 12.554527 12.546995 12.859099 11.155128 13.179976 8.630327 11.974714 10.484691 10.486741 6.583008 4.753088 5.622720 2.417949 3.830774 1.784341 0.000000 7.065682 8.510139 6.302284 11.779729 11.301233 9.950911 9.736771 10.935385 12.333517 11.370506 11.563370 12.158538 11.061551 7.205695 4.897412 2.181460 4.510861 4.224532 3.296895 2.886500 1.106440 12.883151 9.159685 13.369581 10.289740 11.937747 11.732630 12.051004 12.123043 10.510494 13.085660 8.712774 12.139885 10.608591 10.759506 6.816301 5.410740 4.984931 3.544290 2.823586 1.778804 1.784355 0.000000 C18H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:10,11,21,13,19,20,12,9,17,18,6,4,16,8,5,15,7,14,3,2,1/E:(1,2)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:43O1NNCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s6;s7;s5;s4;s4;s8s9;s8;s1s2s3;s3;;s15;s15;s16s17;s16s18;s16;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s2;s13;s13;s13;s3;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5982812 0.1201260 0.1024263 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= 14535 NPrTT= 73660 LenC2= 11901 LenP2D= 36901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.81D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 241 241 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -882.218582685760 -882.126848411653 0.091734274107 -882.526059805771 -0.399211394118 -882.497491899139 0.028567906631 -882.629545722014 -0.132053822874 -882.704675377317 -0.075129655303 -882.705679542379 -0.001004165062 -882.705944671753 -0.000265129374 -882.705988345012 -0.000043673259 -882.706222379158 -0.000234034146 -882.706220066536 0.000002312622 -882.706222989382 -0.000002922846 -882.706222974979 0.000000014403 -882.706223027007 -0.000000052028 -882.706223030275 -0.000000003268 -882.706223030431 -0.000000000156 -882.706223030415 0.000000000016 -882.706223030 17 8.781235888957e+02 -5.112580588164e+03 1.821704482947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713573. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 6.63D+02 1.94D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.57D+02 3.03D+00. 129 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 4.45D-01 7.80D-02. 129 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.66D-04 1.53D-03. 79 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 3.02D-08 1.62D-05. 10 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.29D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.26D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 607 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.227 -8.382 235.245 0.028 0.057 113.245 555.079 -9.461 461.239 0.091 0.182 172.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3502.100S Fri Feb 2 02:36:27 2018 -18.73734 -14.04506 -14.04312 -10.03828 -9.95282 -9.94882 -9.91339 -9.90853 -9.90750 -9.90732 -9.90316 -9.90090 -9.89890 -9.89868 -9.89823 -9.89428 -9.89069 -9.88894 -9.88599 -9.87276 -9.87274 -0.96810 -0.87633 -0.85598 -0.77548 -0.76594 -0.72474 -0.69878 -0.68269 -0.67275 -0.66762 -0.62767 -0.61678 -0.60247 -0.58445 -0.56548 -0.54602 -0.52984 -0.52547 -0.51313 -0.49733 -0.47801 -0.45081 -0.42273 -0.41577 -0.41401 -0.40493 -0.40482 -0.38474 -0.38208 -0.37841 -0.37793 -0.37146 -0.36866 -0.36846 -0.35634 -0.35506 -0.34905 -0.33573 -0.33451 -0.32708 -0.32609 -0.31270 -0.30934 -0.30634 -0.29515 -0.28880 -0.27704 -0.27271 -0.26901 -0.25722 -0.22251 -0.21523 -0.20790 -0.19593 -0.17892 -0.04446 -0.03469 -0.02709 -0.01566 0.01677 0.02151 0.07088 0.08976 0.09490 0.10363 0.10474 0.10555 0.10711 0.11560 0.12203 0.12290 0.12929 0.13638 0.13988 0.14495 0.14769 0.15516 0.15818 0.16006 0.16562 0.16845 0.17187 0.17948 0.18322 0.18474 0.18973 0.19478 0.19844 0.20475 0.21253 0.22402 0.22922 0.23313 0.23658 0.23943 0.24557 0.24667 0.25056 0.25679 0.26256 0.26906 0.28517 0.29138 0.29322 0.29401 0.30206 0.30568 0.31020 0.31035 0.31988 0.32786 0.33521 0.33955 0.34324 0.34646 0.35245 0.35441 0.36213 0.36759 0.36939 0.37342 0.37975 0.38434 0.39713 0.40132 0.40304 0.40880 0.41173 0.41548 0.42031 0.42498 0.43101 0.43322 0.44053 0.44369 0.45363 0.46286 0.46873 0.47066 0.48961 0.49671 0.51261 0.51457 0.51611 0.52059 0.53228 0.55255 0.56799 0.57277 0.58017 0.60753 0.62571 0.63273 0.63855 0.64522 0.65010 0.66025 0.66828 0.68874 0.72942 0.74768 0.75127 0.75499 0.78214 0.78661 0.80854 0.81986 0.83675 0.87762 0.89146 0.89684 0.91307 0.93724 0.95163 0.96211 0.96271 0.97126 0.98262 0.98496 1.00734 1.02556 1.03748 1.04589 1.04667 1.05525 1.06790 1.07558 1.09791 1.10244 1.11479 1.12561 1.12589 1.13584 1.14016 1.14845 1.18132 1.20060 1.21037 1.21490 1.23592 1.24426 1.25751 1.28735 1.33111 1.34505 1.37793 1.39527 1.41873 1.45699 1.50301 1.54631 1.75800 22.30058 22.34218 22.40942 22.54956 22.56210 22.57955 22.58116 22.61691 22.62208 22.63319 22.63492 22.66029 22.69377 22.70122 22.71108 22.74192 22.78625 22.81572 31.47147 31.53031 41.55908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N 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 H H H H H H H H H H -0.288581 -0.519819 -0.504912 -0.250920 0.630464 -0.518169 0.294042 0.252162 -0.517153 -0.696530 -0.696651 -0.389510 -0.854305 0.258990 0.479209 0.452229 -0.452910 -0.334487 -0.404538 -0.354691 -0.810839 0.203599 0.305317 0.234843 0.224309 0.208351 0.222824 0.222854 0.208341 0.224253 0.223760 0.311076 0.248922 0.224312 0.224380 0.286430 0.210953 0.305065 0.228684 0.227717 0.230071 0.220792 0.230065 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 N N C C C C C C C C C C C C C C C C C C -0.288581 -0.208743 -0.218482 -0.047321 0.630464 -0.212851 0.294042 0.252162 -0.282311 -0.041047 -0.041203 -0.165750 -0.156691 0.258990 0.479209 0.452229 -0.241956 -0.029422 -0.175854 -0.126973 -0.129911 0.00000 3.10849695e-01 1.51178491e+00 1.26365213e-03 3.50226927e+02 -8.38225927e+00 2.35245345e+02 2.78099464e-02 5.69475848e-02 1.13244962e+02 -7.0466 -2.4977 -0.0012 -0.0009 -0.0007 6.5533 14.9937 27.1693 34.8351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5588 27.0924 34.7227 37.5737 48.1164 68.2113 70.7076 94.8835 123.2964 151.9749 169.2985 180.4746 192.2381 219.8454 222.4902 255.5762 271.1176 284.7837 292.0061 323.3181 324.1932 374.4428 378.0388 408.0499 410.1206 428.1431 453.5909 474.8039 480.3282 520.5932 533.8036 607.5622 608.8828 633.8153 645.2752 679.6070 698.0549 715.2349 727.6824 736.4814 776.1315 795.3286 815.7929 825.3604 845.7188 853.8461 882.1642 918.3549 936.0053 937.3967 939.5188 947.1114 956.2824 982.8558 987.5818 988.3960 1003.0090 1012.1437 1041.5228 1047.2006 1068.7084 1112.8408 1127.8302 1133.4759 1137.9163 1177.4252 1190.2730 1193.2446 1218.2795 1223.6781 1259.5656 1276.9774 1281.1922 1307.5112 1311.6229 1333.5593 1364.1677 1377.1212 1380.6928 1393.6187 1396.0738 1397.2832 1410.4033 1433.2087 1456.3365 1466.9203 1469.1547 1470.4945 1471.9678 1478.5585 1481.0989 1484.9922 1489.9626 1506.1610 1511.4514 1530.7624 1589.5684 1596.6688 1626.7151 1629.6107 1650.4665 2945.9277 2974.2875 2974.4166 2975.5006 2978.4713 3012.3601 3051.7483 3068.6611 3074.4910 3077.1880 3080.8083 3082.4367 3084.6011 3101.2484 3114.9129 3122.8520 3135.4242 3140.0917 3182.9419 3196.1701 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