Gaussian 09 GINC-KIMIK2133 CBGUSER 000043254 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2567999999998 0 1 AuxInfo=1/0/N:24,23,22,21,16,20,19,18,17,15,12,11,10,8,14,13,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s6;s2;s7s8;s3;s5;s4;s10;s11s13;s6;s12s15;s7;s9;s13;s14;s17;s18s21;s19;s20s23;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27687.inp" -scrdir="/scratch/" chk=000043254.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043254 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 12 12 12 12 12 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 1 1 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 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 0 0 0 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 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 (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 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 2 4 6 3 8 5 10 5 12 11 7 15 9 17 9 25 18 13 26 14 27 16 28 14 19 20 16 29 30 21 31 22 32 23 33 24 34 22 35 36 24 37 38 1.3848 1.3913 1.3956 1.4563 1.381 1.4174 1.3822 1.4561 1.3809 1.3822 1.4342 1.4191 1.4343 1.4108 1.4111 1.0873 1.4031 1.4064 1.0865 1.4063 1.0864 1.4011 1.0848 1.4287 1.4031 1.4031 1.4122 1.0871 1.0874 1.396 1.0873 1.3938 1.0887 1.3952 1.0882 1.3953 1.0882 1.3888 1.0863 1.086 1.3915 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 5 1 1 5 3 3 4 1 1 7 6 6 9 2 2 9 7 7 8 3 3 13 5 5 14 4 4 16 10 10 14 11 11 13 6 6 16 12 12 15 7 7 21 9 9 22 13 13 23 14 14 24 17 17 22 18 18 21 19 19 24 20 20 23 1 1 1 2 2 2 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 22 22 22 23 23 23 24 24 24 4 6 6 3 8 8 5 10 10 5 12 12 4 11 11 7 15 15 9 17 17 9 25 25 8 18 18 13 26 26 14 27 27 16 28 28 14 19 19 13 20 20 16 29 29 15 30 30 21 31 31 22 32 32 23 33 33 24 34 34 22 35 35 21 36 36 24 37 37 23 38 38 109.6623 124.9497 125.388 108.237 119.3705 132.3925 107.0275 131.8227 121.1498 108.0802 119.5435 132.3763 106.993 121.1843 131.8227 116.1187 114.1803 129.701 119.3238 122.8358 117.8404 119.3092 120.0409 120.65 120.9282 119.5487 119.5231 118.5358 120.4845 120.9797 118.5209 120.4835 120.9957 118.1118 121.6563 120.2318 120.303 120.6181 119.079 120.3062 120.6203 119.0734 121.3947 120.6232 117.9821 121.3816 119.4241 119.1943 121.4862 120.9076 117.6062 121.0496 120.5346 118.4157 120.7882 120.5674 118.6444 120.7884 120.5658 118.6457 120.1244 119.8768 119.9988 119.9506 119.9817 120.0677 120.136 119.9041 119.9599 120.135 119.9018 119.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 4 4 6 6 2 2 6 6 2 2 4 4 1 1 8 8 1 1 3 3 2 2 10 10 2 2 5 5 1 1 12 12 1 1 5 5 3 3 4 4 1 1 15 15 1 1 7 7 6 6 17 17 6 6 9 9 2 2 25 25 7 7 8 8 3 3 26 26 5 5 27 27 4 4 28 28 10 10 19 19 10 10 14 14 11 11 13 13 6 6 29 29 7 7 31 31 9 9 32 32 13 13 33 33 14 14 34 34 17 17 35 35 19 19 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 8 8 8 8 5 5 5 5 10 10 10 10 5 5 5 5 12 12 12 12 11 11 11 11 7 7 7 7 15 15 15 15 9 9 9 9 17 17 17 17 9 9 9 9 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 24 3 8 3 8 5 12 5 12 7 15 7 15 5 10 5 10 9 25 9 25 4 11 4 11 13 26 13 26 3 11 3 11 16 28 16 28 14 27 14 27 9 17 9 17 16 29 16 29 8 18 8 18 21 31 21 31 7 18 7 18 22 32 22 32 14 19 14 19 13 20 13 20 15 30 15 30 11 20 11 20 23 33 23 33 24 34 24 34 12 30 12 30 22 35 22 35 21 36 21 36 24 37 24 37 23 38 23 38 18 36 18 36 20 38 20 38 0.0101 179.9884 -179.993 -0.0147 -0.0116 -179.9841 179.9915 0.019 0.0048 179.9815 -179.9988 -0.0221 -0.0045 179.9746 -179.9789 0.0002 0.0235 -179.9907 179.9956 -0.0186 -0.0025 -179.9843 -179.9843 0.034 -179.9956 0.0001 -0.019 179.9767 0.0086 179.9876 179.9761 -0.0448 -0.009 179.9901 -179.9736 0.0255 -0.0283 179.9889 179.9951 0.0123 -0.0042 -179.9854 -179.9766 0.0422 0.0167 -179.988 179.9895 -0.0151 0.0139 179.9998 179.996 -0.018 179.9999 -0.0159 0.0185 -179.9974 -0.0236 179.9904 179.9907 0.0047 0.014 -179.997 -179.9999 -0.0108 0.0002 179.9857 -179.9955 -0.01 0.0094 -179.9862 179.9921 -0.0036 0.0048 -179.9941 -179.9943 0.0067 0.0046 -179.9997 -179.9811 0.0147 -179.9858 0.0045 -0.0001 179.9902 179.976 -0.015 -0.0197 179.9893 -0.0092 179.9897 179.9953 -0.0058 -0.0144 179.9951 -179.9991 0.0105 -0.0095 179.9952 -179.9988 0.006 -0.0098 179.9978 179.9998 0.0074 0.01 -179.9872 -179.9988 0.0039 0.0095 -179.9952 180.0 -0.0048 0.0049 -179.9978 179.9973 -0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12715 LenP2D= 41131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.30D-05 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01706 0.01735 0.01769 0.01796 0.01874 0.01879 0.01888 0.01891 0.01918 0.01928 0.01947 0.01958 0.01972 0.02002 0.02020 0.02041 0.02062 0.02073 0.02095 0.02099 0.02101 0.02106 0.02109 0.02153 0.02165 0.02168 0.02169 0.02178 0.02179 0.02182 0.02184 0.02195 0.02208 0.02211 0.02267 0.12485 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16259 0.21990 0.22000 0.22135 0.22196 0.22540 0.23116 0.23443 0.23555 0.23938 0.24421 0.24532 0.24558 0.24960 0.25001 0.25015 0.25292 0.33215 0.34889 0.34977 0.35019 0.35036 0.35121 0.35124 0.35132 0.35160 0.35225 0.35237 0.35251 0.35253 0.35272 0.35326 0.35439 0.36114 0.37274 0.38143 0.38903 0.39525 0.40828 0.41220 0.41451 0.41492 0.42083 0.43062 0.43855 0.43949 0.44262 0.44616 0.45308 0.45512 0.45723 0.45772 0.45861 0.46156 0.46899 0.46987 0.47412 0.47948 0.48096 0.50631 RFO step: Lambda=-1.24186875D-06. 1 2 0.00039551 0.00000015 0.00000020 0.00000018 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 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 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.73279 2.70206 2.67055 2.79733 2.61709 2.76367 2.62814 2.79885 2.65105 2.62818 2.76872 2.70549 2.74707 2.69316 2.74470 2.07229 2.70258 2.71693 2.07238 2.71768 2.07214 2.70123 2.06988 2.74978 2.70751 2.70759 2.66434 2.06953 2.07126 2.65140 2.06957 2.64647 2.07246 2.64218 2.07273 2.64258 2.07279 2.69073 2.07015 2.06996 2.70260 2.07021 2.07036 1.93863 2.17357 2.17098 1.85686 2.07358 2.35275 1.88261 2.29704 2.10353 1.86385 2.07048 2.34886 1.88282 2.10244 2.29793 2.03948 2.02367 2.22004 2.07099 2.14295 2.06925 2.08864 2.13041 2.06414 2.12011 2.07326 2.08981 2.09358 2.11517 2.07444 2.09341 2.11547 2.07431 2.06317 2.12821 2.09181 2.08624 2.12290 2.07405 2.08718 2.12367 2.07233 2.10113 2.10813 2.07393 2.13695 2.07270 2.07354 2.11877 2.08338 2.08104 2.11786 2.07018 2.09515 2.11284 2.07284 2.09750 2.11298 2.07305 2.09715 2.09625 2.09422 2.09272 2.09099 2.09829 2.09390 2.09650 2.09756 2.08912 2.09766 2.09678 2.08874 0.00000 3.14157 -3.14157 0.00000 -0.00002 -3.14159 3.14155 -0.00002 -0.00002 3.14156 -3.14158 0.00000 0.00001 -3.14158 -3.14155 0.00005 0.00003 -3.14156 3.14159 0.00000 -0.00002 3.14159 3.14157 0.00000 -3.14159 0.00000 0.00001 3.14159 0.00003 -3.14159 3.14159 -0.00003 0.00001 3.14159 -3.14154 0.00003 -0.00001 3.14158 -3.14157 0.00002 0.00000 -3.14157 -3.14158 0.00004 0.00002 3.14159 -3.14158 -0.00002 0.00003 3.14158 -3.14159 -0.00003 -3.14159 0.00000 0.00003 -3.14157 -0.00004 3.14159 3.14155 -0.00001 0.00002 -3.14157 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 0.00002 -3.14159 -3.14157 0.00000 0.00000 3.14158 -3.14157 0.00001 -0.00002 -3.14159 3.14158 0.00001 -3.14158 0.00000 0.00000 3.14158 -3.14158 0.00002 -0.00001 -3.14159 -0.00002 3.14158 3.14159 0.00001 -0.00001 3.14159 3.14158 0.00000 -0.00001 3.14159 3.14158 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14158 3.14158 -0.00001 0.00000 3.14159 3.14159 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0.00000 0.00000 0.00005 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00006 -0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00004 -0.00004 0.00000 -0.00002 0.00002 -0.00005 0.00002 -0.00001 0.00006 -0.00001 0.00001 -0.00005 -0.00003 0.00006 -0.00001 0.00006 -0.00001 -0.00004 -0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 2.73314 2.70177 2.66982 2.79668 2.61715 2.76325 2.62831 2.79820 2.65078 2.62835 2.76868 2.70570 2.74620 2.69334 2.74499 2.07225 2.70276 2.71669 2.07224 2.71744 2.07202 2.70135 2.06988 2.74917 2.70769 2.70777 2.66430 2.06948 2.07107 2.65118 2.06949 2.64637 2.07229 2.64191 2.07263 2.64230 2.07269 2.69085 2.07010 2.06987 2.70288 2.07012 2.07026 1.93810 2.17398 2.17110 1.85696 2.07299 2.35323 1.88274 2.29676 2.10368 1.86427 2.07042 2.34850 1.88271 2.10254 2.29794 2.03951 2.02378 2.21989 2.07086 2.14292 2.06941 2.08865 2.13090 2.06364 2.12038 2.07368 2.08913 2.09319 2.11521 2.07478 2.09305 2.11559 2.07455 2.06336 2.12838 2.09144 2.08649 2.12244 2.07426 2.08742 2.12317 2.07259 2.10105 2.10775 2.07439 2.13666 2.07228 2.07424 2.11837 2.08378 2.08104 2.11738 2.07046 2.09535 2.11246 2.07293 2.09779 2.11259 2.07314 2.09745 2.09649 2.09458 2.09212 2.09106 2.09891 2.09322 2.09666 2.09820 2.08833 2.09781 2.09741 2.08797 -0.00001 3.14158 -3.14158 0.00001 0.00003 -3.14157 -3.14159 0.00000 -0.00001 3.14158 -3.14158 0.00001 -0.00001 -3.14158 3.14159 0.00001 -0.00001 3.14159 3.14158 0.00000 0.00002 -3.14159 -3.14159 -0.00001 3.14158 -0.00001 0.00001 -3.14158 -0.00003 3.14158 3.14157 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14158 3.14158 -0.00001 0.00002 -3.14159 -3.14158 0.00000 -0.00002 -3.14159 3.14158 0.00001 -0.00002 -3.14159 3.14158 0.00002 3.14159 0.00001 -0.00002 3.14158 0.00002 3.14158 -3.14158 -0.00002 -0.00002 3.14158 -3.14158 0.00001 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 0.00002 -3.14158 3.14158 -0.00002 0.00001 -3.14158 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000054 0.002322 0.000396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.196691e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 2 4 6 3 8 5 10 5 12 11 7 15 9 17 9 25 18 13 26 14 27 16 28 14 19 20 16 29 30 21 31 22 32 23 33 24 34 22 35 36 24 37 38 1.4461 1.4299 1.4132 1.4803 1.3849 1.4625 1.3908 1.4811 1.4029 1.3908 1.4651 1.4317 1.4537 1.4252 1.4524 1.0966 1.4301 1.4377 1.0967 1.4381 1.0965 1.4294 1.0953 1.4551 1.4328 1.4328 1.4099 1.0951 1.0961 1.4031 1.0952 1.4004 1.0967 1.3982 1.0968 1.3984 1.0969 1.4239 1.0955 1.0954 1.4302 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0 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 2 2 4 1 1 3 2 2 5 1 1 5 3 3 4 1 1 7 6 6 9 2 2 9 7 7 8 3 3 13 5 5 14 4 4 16 10 10 14 11 11 13 6 6 16 12 12 15 7 7 21 9 9 22 13 13 23 14 14 24 17 17 22 18 18 21 19 19 24 20 20 23 1 1 1 2 2 2 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 22 22 22 23 23 23 24 24 24 4 6 6 3 8 8 5 10 10 5 12 12 4 11 11 7 15 15 9 17 17 9 25 25 8 18 18 13 26 26 14 27 27 16 28 28 14 19 19 13 20 20 16 29 29 15 30 30 21 31 31 22 32 32 23 33 33 24 34 34 22 35 35 21 36 36 24 37 37 23 38 38 111.0755 124.5365 124.388 106.3905 118.8071 134.8024 107.8656 131.6109 120.5235 106.7907 118.6298 134.5795 107.8777 120.4607 131.6616 116.8533 115.9475 127.1991 118.6589 122.782 118.5591 119.6705 122.0632 118.2663 121.4736 118.7891 119.7374 119.9532 121.1901 118.8567 119.9433 121.2074 118.8493 118.2111 121.9372 119.8517 119.5326 121.6332 118.8342 119.5867 121.6775 118.7358 120.3857 120.7869 118.8274 122.4379 118.7571 118.8049 121.3965 119.3687 119.2348 121.3443 118.6126 120.0431 121.0569 118.765 120.1781 121.065 118.777 120.158 120.1061 119.9901 119.9038 119.8049 120.2232 119.9719 120.1207 120.1816 119.6977 120.1873 120.1365 119.6762 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 4 4 6 6 2 2 6 6 2 2 4 4 1 1 8 8 1 1 3 3 2 2 10 10 2 2 5 5 1 1 12 12 1 1 5 5 3 3 4 4 1 1 15 15 1 1 7 7 6 6 17 17 6 6 9 9 2 2 25 25 7 7 8 8 3 3 26 26 5 5 27 27 4 4 28 28 10 10 19 19 10 10 14 14 11 11 13 13 6 6 29 29 7 7 31 31 9 9 32 32 13 13 33 33 14 14 34 34 17 17 35 35 19 19 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 8 8 8 8 5 5 5 5 10 10 10 10 5 5 5 5 12 12 12 12 11 11 11 11 7 7 7 7 15 15 15 15 9 9 9 9 17 17 17 17 9 9 9 9 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 3 8 3 8 5 12 5 12 7 15 7 15 5 10 5 10 9 25 9 25 4 11 4 11 13 26 13 26 3 11 3 11 16 28 16 28 14 27 14 27 9 17 9 17 16 29 16 29 8 18 8 18 21 31 21 31 7 18 7 18 22 32 22 32 14 19 14 19 13 20 13 20 15 30 15 30 11 20 11 20 23 33 23 33 24 34 24 34 12 30 12 30 22 35 22 35 21 36 21 36 24 37 24 37 23 38 23 38 18 36 18 36 20 38 20 0.0002 179.9987 -179.9985 0.0 -0.0011 -179.9996 -180.0024 -0.0009 -0.0009 179.9984 -179.9994 -0.0002 0.0007 -179.9992 180.0026 0.0027 0.0016 180.0018 179.9996 -0.0002 -0.0014 -180.0001 -180.0015 -0.0002 180.0003 -0.0001 0.0004 -180.0 0.0015 180.0001 179.9997 -0.0018 0.0008 -180.0003 180.0028 0.0017 -0.0006 -180.0007 180.001 0.0009 0.0001 -179.9986 -179.9991 0.0022 0.0013 -180.0001 180.0004 -0.0009 0.0015 -180.0007 180.0003 -0.0019 180.0004 0.0001 0.0016 180.0014 -0.0024 179.9998 -180.0026 -0.0003 0.0014 180.0014 -180.0008 -0.0008 0.0002 -180.0001 180.0006 0.0003 0.0012 180.0001 180.0013 0.0002 0.0003 -180.0006 180.0013 0.0005 -0.001 180.0001 179.9993 0.0004 180.0004 -0.0002 0.0001 -180.0005 -179.9995 0.0013 -0.0006 -179.9998 -0.0014 -180.0005 180.0 0.0008 -0.0007 -180.0004 179.9995 -0.0001 -0.0004 -180.0002 -180.0005 -0.0002 -0.0004 -180.0005 180.0002 0.0001 0.0003 180.0005 -180.0005 -0.0003 0.0001 179.9998 179.9997 -0.0005 0.0002 180.0001 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2567999999998 AuxInfo=1/0/N:24,23,22,21,16,20,19,18,17,15,12,11,10,8,14,13,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s6;s2;s7s8;s3;s5;s4;s10;s11s13;s6;s12s15;s7;s9;s13;s14;s17;s18s21;s19;s20s23;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.384848 0.000000 2.302401 1.456341 0.000000 1.391328 2.269411 2.309910 0.000000 2.305129 2.310593 1.417387 1.456133 0.000000 1.395584 2.465714 3.654611 2.476365 3.659302 0.000000 2.401406 2.824398 4.253652 3.726952 4.667765 1.434169 0.000000 2.387628 1.380961 2.596121 3.566637 3.673564 2.862236 2.475667 0.000000 2.751014 2.409553 3.826491 4.130395 4.655363 2.475699 1.434345 1.411065 0.000000 3.661218 2.591516 1.382191 3.629874 2.438490 4.974969 5.396139 3.309092 4.695092 0.000000 3.664533 3.630652 2.438893 2.591312 1.382178 4.981671 6.044758 4.952072 6.014019 2.848045 0.000000 2.395279 3.566471 3.672827 1.380893 2.595705 2.881125 4.305955 4.764825 5.061462 4.951200 3.308540 0.000000 4.643572 3.812882 2.397031 4.216183 2.787324 6.025630 6.635155 4.688320 6.052292 1.406424 2.459043 5.364766 0.000000 4.644834 4.216784 2.787677 3.812426 2.396748 6.028354 6.909939 5.365525 6.611755 2.459089 1.406324 4.687625 1.428740 0.000000 2.363022 3.684721 4.625019 2.787200 4.214782 1.419083 2.582777 4.268076 3.840222 6.001958 5.360411 2.453212 6.868528 6.596904 0.000000 2.727244 4.099877 4.628143 2.386055 3.805083 2.469045 3.842057 5.030253 4.928587 5.987552 4.679923 1.401103 6.589444 6.035107 1.412236 0.000000 3.723162 4.233299 5.664268 4.961604 6.022292 2.498266 1.410778 3.739635 2.436734 6.795163 7.387663 5.295458 8.045270 8.303075 3.107032 4.512866 0.000000 4.154105 3.687970 5.020338 5.531685 5.985133 3.755973 2.451745 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AuxInfo=1/0/N:24,23,22,21,16,20,19,18,17,15,12,11,10,8,14,13,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s6;s2;s7s8;s3;s5;s4;s10;s11s13;s6;s12s15;s7;s9;s13;s14;s17;s18s21;s19;s20s23;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446130 0.000000 2.343216 1.480286 0.000000 1.429869 2.371276 2.379569 0.000000 2.337027 2.378734 1.462472 1.481089 0.000000 1.413192 2.530935 3.712247 2.514791 3.705615 0.000000 2.452410 2.897185 4.340045 3.807247 4.754011 1.465145 0.000000 2.437080 1.384906 2.645451 3.659984 3.751911 2.915065 2.535252 0.000000 2.800717 2.453352 3.905165 4.221734 4.746721 2.510539 1.453689 1.452432 0.000000 3.714577 2.619099 1.390752 3.698959 2.477712 5.048168 5.504384 3.380216 4.801670 0.000000 3.707135 3.697738 2.476956 2.620379 1.390775 5.038974 6.140117 5.033578 6.112900 2.873873 0.000000 2.436155 3.679068 3.770003 1.402874 2.660538 2.900947 4.360306 4.859198 5.136528 5.051117 3.390488 0.000000 4.730084 3.884868 2.449078 4.307721 2.851416 6.130720 6.776392 4.793495 6.191602 1.437737 2.500412 5.494487 0.000000 4.726796 4.305722 2.850041 3.886196 2.449321 6.126597 7.047263 5.478876 6.751201 2.499384 1.438133 4.805042 1.455121 0.000000 2.411922 3.784211 4.719190 2.849228 4.295016 1.431685 2.594758 4.338266 3.873657 6.105963 5.456560 2.488601 7.007685 6.730675 0.000000 2.763718 4.201806 4.724915 2.430478 3.883328 2.465684 3.855504 5.102104 4.966153 6.091195 4.782274 1.429428 6.730546 6.171742 1.409909 0.000000 3.783255 4.320418 5.764724 5.042893 6.116121 2.537490 1.425157 3.817584 2.474900 6.920571 7.490364 5.339611 8.201395 8.450810 3.102904 4.507939 0.000000 4.230856 3.753151 5.128802 5.650882 6.108411 3.813301 2.482125 2.493099 1.430144 5.819459 7.450005 6.547409 7.250951 7.970425 5.072167 6.275946 2.823745 0.000000 6.097116 5.118381 3.767628 5.739491 4.283608 7.479539 8.009494 5.826764 7.270160 2.506120 3.799525 6.920218 1.432752 2.486178 8.414617 8.163269 9.426626 8.183154 0.000000 6.092836 5.737593 4.282238 5.120451 3.768257 7.473746 8.453436 6.904767 8.183978 3.797905 2.507042 5.836343 2.484951 1.432792 7.962708 7.252846 9.847331 9.397510 2.834951 0.000000 4.917356 5.148266 6.628423 6.265940 7.197728 3.821126 2.466383 4.304324 2.852149 7.633700 8.587742 6.688936 8.997651 9.422799 4.505079 5.908061 1.403061 2.443556 10.116275 10.845049 0.000000 5.099553 4.920518 6.360904 6.523697 7.195778 4.324491 2.859768 3.785101 2.467842 7.156729 8.571272 7.211092 8.577481 9.210522 5.331836 6.673526 2.449527 1.400449 9.556120 10.643040 1.423873 0.000000 7.173786 6.339802 4.913744 6.604029 5.123299 8.581437 9.235514 7.155118 8.585264 3.784534 4.294909 7.637301 2.464672 2.856867 9.391163 8.971182 10.659824 9.548480 1.398183 2.451957 11.417375 10.911275 0.000000 7.171536 6.601425 5.121537 6.341635 4.914299 8.578491 9.432625 7.623226 8.990234 4.292678 3.785559 7.165712 2.855028 2.464988 9.189834 8.567088 10.849620 10.096355 2.450954 1.398395 11.749648 11.407169 1.430156 0.000000 3.452664 2.175531 3.012581 4.546329 4.347809 4.011040 3.510253 1.096609 2.195602 3.289667 5.489519 5.826970 4.721481 5.662876 5.434869 6.169127 4.669760 2.695304 5.527108 7.042814 4.906386 4.093195 6.909794 7.573055 0.000000 4.273479 2.946528 2.171766 4.550304 3.482654 5.477204 5.654325 3.249063 4.698051 1.096658 3.970475 5.941503 2.188984 3.487521 6.681652 6.856338 7.021112 5.486686 2.730803 4.670997 7.544469 6.874559 4.123872 4.924151 2.806513 0.000000 4.262733 4.549629 3.482104 2.948280 2.171861 5.463014 6.710639 5.923524 6.878383 3.970339 1.096530 3.254402 3.488142 2.189154 5.604938 4.682323 7.986571 8.261958 4.672395 2.731925 9.177023 9.300345 4.926351 4.125165 6.475427 5.066895 0.000000 3.447822 4.560265 4.360920 2.189412 3.024470 3.995788 5.455641 5.822123 6.201035 5.502177 3.298291 1.095336 5.674322 4.730192 3.469449 2.191279 6.414241 7.619803 7.054084 5.534305 7.773790 8.305601 7.583421 6.917473 6.734488 6.488327 2.811963 0.000000 3.421408 4.713637 5.757925 3.943510 5.389273 2.203207 2.886918 5.058790 4.315623 7.135639 6.545886 3.464987 8.082882 7.825817 1.095146 2.162451 2.857096 5.308364 9.481775 9.052765 4.212843 5.277750 10.478267 10.284688 6.142024 7.649916 6.656332 4.348660 0.000000 3.859757 5.297280 5.767132 3.419243 4.813009 3.450707 4.750072 6.181746 5.960213 7.114536 5.548341 2.179938 7.660880 6.974498 2.162958 1.096063 5.183603 7.216686 9.090347 7.942037 6.580620 7.485590 9.814534 9.297919 7.255302 7.916644 5.264562 2.501975 2.466074 0.000000 4.163258 4.985273 6.354142 5.230981 6.475072 2.769476 2.182056 4.710324 3.469752 7.603302 7.801741 5.234822 8.802287 8.889522 2.786565 4.165326 1.095168 3.918827 10.094350 10.243105 2.160759 3.437860 11.266276 11.333427 5.640559 7.822728 8.160762 6.250845 2.180290 4.638906 0.000000 4.854190 4.071514 5.279446 6.222279 6.444217 4.686926 3.471945 2.692365 2.179510 5.715896 7.714215 7.259635 7.149437 8.043603 6.021369 7.145585 3.920439 1.096699 7.918110 9.443266 3.440157 2.168382 9.310039 10.001395 2.428342 5.187320 8.615886 8.299523 6.343246 8.132522 5.015527 0.000000 6.441851 5.282126 4.110780 6.312418 4.925544 7.763829 8.100814 5.739677 7.189688 2.727309 4.679565 7.585621 2.183646 3.476879 8.829961 8.738964 9.487914 7.937455 1.096842 3.931792 10.036143 9.333911 2.167905 3.448098 5.242263 2.491856 5.630142 7.840014 9.862941 9.721164 10.247967 7.533396 0.000000 6.435754 6.311640 4.924979 5.285249 4.112094 7.755044 8.866010 7.569832 8.761212 4.678588 2.728699 5.747139 3.476122 2.183842 8.053502 7.175699 10.218900 10.044457 3.931826 1.096875 11.306839 11.228867 3.448742 2.167909 7.828714 5.629291 2.493716 5.248075 9.121100 7.734735 10.507654 10.185161 5.028667 0.000000 5.898851 6.221382 7.699929 7.200400 8.209581 4.704302 3.455603 5.399749 3.947623 8.725219 9.595460 7.493422 10.082763 10.475202 5.165208 6.572567 2.169150 3.434331 11.210421 11.891707 1.095477 2.186954 12.507902 12.821011 5.982008 8.638592 10.136577 8.557945 4.665214 7.117548 2.485514 4.343376 11.130033 12.321610 0.000000 6.165787 5.886050 7.289557 7.593803 8.205991 5.419862 3.955118 4.661289 3.459324 7.978020 9.568797 8.305083 9.412546 10.135325 6.407224 7.760039 3.439784 2.169206 10.304375 11.563922 2.187603 1.095373 11.681417 12.261420 4.779362 7.585540 10.332779 9.399267 6.295092 8.553187 4.337934 2.500893 9.990961 12.194273 2.517239 0.000000 8.187492 7.274454 5.889128 7.675593 6.194649 9.586941 10.169478 7.985801 9.432360 4.670417 5.390398 8.728727 3.457412 3.952324 10.442410 10.055065 11.588862 10.309592 2.166837 3.439251 12.280614 11.692399 1.095510 2.190411 7.630653 4.825043 6.003568 8.677661 11.525007 10.906906 12.238010 9.981456 2.500314 4.347384 13.375179 12.407707 0.000000 8.184242 7.673037 6.192875 7.276228 5.889513 9.582527 10.483068 8.714553 10.074314 5.388245 4.671120 7.994762 3.950564 3.457446 10.122707 9.415090 11.894838 11.190254 3.438393 2.166609 12.820214 12.497314 2.190239 1.095585 8.667445 6.001493 4.825970 7.636804 11.214367 10.079650 12.346811 11.095728 4.347038 2.499502 13.887047 13.355923 2.515320 0.000000 0.5887584 0.1353530 0.1100524 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= 255 255 255 255 255 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12645 LenP2D= 40705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.82D-05 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 255 255 255 255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -921.458772404193 -921.560881080783 -0.102108676590 -921.731331335367 -0.170450254584 -921.726688491214 0.004642844153 -921.738645208855 -0.011956717642 -921.739096284327 -0.000451075472 -921.739117751639 -0.000021467312 -921.739125639629 -0.000007887990 -921.739036066884 0.000089572744 -921.739035993460 0.000000073424 -921.739036346622 -0.000000353162 -921.739036524770 -0.000000178148 -921.739036536953 -0.000000012184 -921.739036537343 -0.000000000390 -921.739036537492 -0.000000000150 -921.739036537505 -0.000000000013 -921.739036538 16 9.185949631019e+02 -5.654899396099e+03 2.057226354219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 4160749568 MDV= 3510836638 LenX= 3510836638 LenY= 3510764373 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55426988e-01 3.77713903e-02 -4.10366019e-04 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 6 6 6 6 6 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 1 1 -0.014975772 -0.015311882 0.000049779 0.003151034 0.051086443 -0.000039256 -0.000348812 0.020939200 -0.000027167 0.017051932 -0.020921903 -0.000049012 0.008277717 -0.018473172 0.000069151 0.005827362 -0.012528857 -0.000053590 -0.015262227 -0.001885843 0.000049703 0.026476611 0.002025967 0.000041184 -0.004171481 -0.001077071 -0.000043916 -0.018561844 0.001451045 0.000016940 -0.015937260 -0.009986135 -0.000025840 0.010779688 -0.010316072 0.000017509 0.001068157 0.007688303 -0.000022824 0.004202818 -0.006361991 0.000022487 -0.007118935 -0.009160692 0.000021515 -0.018034631 0.001637286 -0.000001608 -0.008394848 -0.004079643 -0.000034687 -0.013506629 0.013708453 0.000020040 0.018676168 0.012137440 -0.000013657 0.022223421 -0.002115018 -0.000012041 -0.009507779 -0.018597709 0.000018821 0.005472139 0.021493454 -0.000013566 -0.005144424 0.024356592 0.000003490 0.006311305 -0.023895708 0.000011439 -0.001187931 0.006971720 -0.000002931 0.000979136 0.006695021 0.000004209 0.003910193 -0.005484381 0.000003700 0.005084815 -0.005358219 -0.000000318 -0.006041399 -0.001732045 -0.000001291 -0.002319327 -0.005016987 -0.000008559 0.000709205 -0.006422451 0.000005076 0.004920600 0.003484163 -0.000002298 -0.003924353 0.004703341 0.000003384 -0.001306671 -0.006041709 -0.000000176 -0.006157527 -0.001484962 -0.000001258 -0.003797413 0.005321684 -0.000000485 0.004455600 0.004632460 -0.000006865 0.006121364 -0.002080121 0.000002919 0.051086443 0.010046651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -921.758743716767 -921.758772027551 -0.000028310784 -921.758770060361 0.000001967191 -921.758772684910 -0.000002624550 -921.758772732120 -0.000000047210 -921.758772752805 -0.000000020685 -921.758772754544 -0.000000001739 -921.758772754843 -0.000000000299 -921.758772754858 -0.000000000015 -921.758772754876 -0.000000000018 -921.758772755 10 9.169399408969e+02 -5.595207628794e+03 2.028339123354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 4160749568 MDV= 3510836638 LenX= 3510836638 LenY= 3510764373 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 V V V V V V V V V V V -9.924219 -9.923665 -9.920819 -9.919317 -9.919089 -9.916861 -9.916717 -9.916496 -9.915803 -9.915027 -9.913111 -9.912776 -9.911748 -9.911491 -9.910659 -9.910156 -9.910078 -9.909915 -9.909159 -9.908344 -9.908066 -9.907475 -9.907324 -9.905505 -0.823690 -0.795826 -0.781157 -0.757750 -0.736466 -0.714887 -0.704797 -0.699262 -0.669397 -0.659851 -0.655234 -0.641397 -0.598297 -0.579860 -0.556822 -0.553831 -0.540396 -0.536046 -0.516111 -0.488325 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22.720782 22.736865 22.753827 22.774370 22.774904 22.785298 22.808957 22.830862 22.845568 15.953607 15.953698 15.952360 15.954208 15.953396 15.952276 15.951010 15.951966 15.951581 15.953509 15.954870 15.955715 15.954761 15.955342 15.955238 15.953040 15.954135 15.954358 15.953059 15.955475 15.955263 15.954731 15.954628 15.949029 1.468067 1.478775 1.491286 1.510761 1.533278 1.563024 1.596942 1.589837 1.646077 1.667647 1.682575 1.678080 1.485868 1.568343 1.527961 1.422446 1.485123 1.474156 1.499531 1.479437 1.185701 1.214225 1.228629 1.286820 1.395173 1.313402 1.438970 1.257113 1.348895 1.398098 1.351332 1.307326 0.884793 1.373073 1.361648 1.428609 1.401958 0.919799 0.956234 1.447380 1.443879 1.410593 1.550781 1.002417 1.517756 1.536079 1.503476 1.042395 1.090016 1.100513 1.124584 1.184612 1.225034 1.242029 1.260159 1.404236 1.358955 1.446899 1.406233 1.501448 1.419156 1.539070 1.573142 1.743657 1.206446 1.132804 1.694542 1.161868 1.129367 1.209625 1.191187 1.112469 1.180193 1.146853 1.148542 1.171917 1.699986 1.290097 1.096196 1.924824 1.523103 1.486777 1.348326 1.293068 1.063030 1.297372 1.271132 1.495704 1.133053 1.313756 1.188420 1.407619 1.742706 1.269481 1.687924 1.331043 1.237662 1.284089 1.373082 1.342268 1.609844 1.224702 1.329632 1.409075 1.535715 1.801867 1.674030 1.401430 1.799454 1.357629 1.860332 1.423277 1.414614 2.116990 1.399150 2.199279 2.011890 1.711960 1.893781 1.499787 1.446016 1.737735 1.506016 2.132340 1.964054 1.495113 2.159723 1.469717 2.013906 1.835634 1.999925 2.224173 1.523643 1.992703 2.144189 2.316000 1.500372 2.176568 1.519808 2.433063 2.080978 2.038654 1.505278 1.941730 1.526064 2.337136 2.166780 2.049109 1.534281 1.550434 1.526746 2.510683 2.541032 1.567966 2.085738 1.561884 2.195939 2.430751 2.143034 2.038713 2.763353 1.567689 2.745358 2.908085 2.416227 2.827562 2.629697 2.817048 2.779680 3.298000 3.145191 2.343992 2.708981 2.169665 2.241226 2.379607 2.325941 2.417230 2.489739 2.335247 2.562296 2.835536 2.997858 2.920760 2.831190 2.775775 2.780031 2.816117 2.919583 2.862460 2.916105 2.763905 2.722275 2.927565 2.892917 2.715991 2.909971 2.709143 2.688758 2.888156 2.565492 2.755111 2.753325 2.771713 2.756431 3.028035 2.996257 2.880427 3.023112 2.927816 3.127717 2.859410 2.827582 2.924147 2.913408 2.934258 2.874672 2.993276 2.875841 2.904207 57.414216 57.409147 57.407310 57.408708 57.411435 57.407706 57.399193 57.408655 57.411862 57.405712 57.409966 57.406505 57.403202 57.407688 57.407743 57.395464 57.397913 57.399602 57.387788 57.384182 57.395312 57.403289 57.385716 57.384146 9.169399408969D+02 PT1773.800S 2017-05-12T01:02:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C 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 H H -0.579796 0.326884 0.219367 0.337237 0.248337 0.386681 0.283170 -0.806597 0.573292 -0.674122 -0.711559 -0.458936 0.481581 0.471465 -0.431181 -0.236275 -0.407327 -0.497769 -0.464983 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17427 0.81358 0.74562 0.51404 0.93642 0.91595 0.78209 0.00232 0.42417 0.23397 1.17431 0.81362 0.75206 0.43007 0.91274 0.93031 0.77558 -0.15774 -0.14470 0.21458 1.17433 0.81368 0.74886 0.46949 0.91099 0.91785 0.78011 -0.10618 -0.18488 0.22471 1.17433 0.81370 0.75348 0.42654 0.90471 0.93536 0.77479 -0.14826 -0.11583 0.21382 1.17434 0.81368 0.74948 0.46723 0.93015 0.89928 0.77810 -0.11011 -0.21794 0.22452 1.17431 0.81372 0.75054 0.46477 0.92489 0.92032 0.77447 -0.21391 -0.20425 0.20959 1.17434 0.81374 0.75044 0.47848 0.92252 0.90537 0.77382 -0.10030 -0.19789 0.21642 1.17434 0.81389 0.74584 0.61566 0.91171 0.94885 0.75777 0.31042 0.23448 0.24610 1.17436 0.81379 0.75319 0.44045 0.91706 0.91515 0.76930 -0.15747 -0.36304 0.21030 1.17433 0.81388 0.74455 0.61035 0.91748 0.94472 0.76341 0.22899 0.22930 0.24744 1.17432 0.81388 0.74395 0.61259 0.92517 0.93600 0.76597 0.22766 0.25344 0.24954 1.17436 0.81402 0.74930 0.57731 0.92333 0.93376 0.75794 0.18089 0.08482 0.24208 1.17435 0.81382 0.75371 0.43775 0.92239 0.91039 0.77140 -0.10766 -0.34350 0.20831 1.17436 0.81382 0.75387 0.43865 0.92482 0.90849 0.77001 -0.08727 -0.35155 0.20778 1.17436 0.81400 0.74977 0.56563 0.94010 0.91123 0.76154 0.19536 0.06175 0.24900 1.17442 0.81409 0.75458 0.51592 0.90761 0.93839 0.75336 -0.04237 0.15838 0.25074 1.17436 0.81399 0.75026 0.55450 0.91753 0.94240 0.75973 0.05969 0.16307 0.24757 1.17437 0.81397 0.75129 0.57501 0.92723 0.93162 0.75644 0.12646 0.17810 0.25363 1.17438 0.81400 0.75208 0.55915 0.92268 0.93334 0.75761 0.09228 0.19116 0.25343 1.17438 0.81400 0.75198 0.55999 0.91501 0.94067 0.75806 0.08460 0.19665 0.25350 1.17441 0.81410 0.75383 0.53998 0.94091 0.91178 0.75163 0.15005 -0.02914 0.24680 1.17440 0.81412 0.75360 0.53855 0.92846 0.92558 0.75354 0.04678 0.06849 0.24499 1.17441 0.81413 0.75385 0.53538 0.93180 0.91903 0.75442 0.07140 0.04080 0.24839 1.17441 0.81413 0.75401 0.53593 0.94039 0.91067 0.75359 0.14125 -0.02993 0.24810 0.51560 0.23275 0.51587 0.23095 0.51583 0.23058 0.51602 0.23436 0.51737 0.25494 0.51592 0.26181 0.51820 0.25120 0.51697 0.23656 0.51651 0.24252 0.51643 0.24259 0.51595 0.25462 0.51599 0.25389 0.51605 0.25569 0.51604 0.25583 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 C C C C C 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 H H -0.542447 0.299161 0.251052 0.267367 0.291268 0.385553 0.263063 -0.759059 0.526921 -0.674435 -0.702540 -0.437826 0.459024 0.447028 -0.422750 -0.225128 -0.383084 -0.488126 -0.450115 -0.448840 -0.254358 -0.248512 -0.243608 -0.242564 0.251645 0.253182 0.253585 0.249621 0.227690 0.222266 0.230593 0.246469 0.240974 0.240980 0.229436 0.230121 0.228266 0.228126 0.00000 -1.42730116e-01 2.74641957e-02 -2.96279429e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3628 0.0698 -0.0001 0.3694 -114.3362 -115.3554 -148.4394 -0.3145 -0.0002 0.0000 11.7075 10.6883 -22.3957 -0.3145 -0.0002 0.0000 -9.9153 -4.5983 0.0379 -2.3872 1.0514 0.0073 -1.6530 -1.8671 0.0090 0.0009 -8846.2080 -2190.3244 -167.9135 -15.4264 0.0104 -12.3435 0.0024 0.0332 0.0026 -1851.0826 -1950.2970 -502.5953 0.0006 0.0110 -3.9642 0 -921.7587728 3.815E-9 1.216E-4 8.7042078,7.9464835,-16.6506913,-0.2338328,-0.0001524,0.0000169 C01 [X(C24H14)] -0.1427301 0.0274642 -0.0000296 @ -0.000325080 -0.000199693 0.000000727 0.000404923 0.000011497 -0.000001798 -0.000191628 -0.000303200 -0.000000922 0.000031156 0.000230192 -0.000002837 -0.000230605 0.000075986 0.000004336 0.000217214 0.000138539 -0.000001247 0.000169210 0.000278535 0.000003902 0.000023620 0.000075075 0.000001889 -0.000218292 -0.000427411 -0.000005053 0.000167124 0.000237089 -0.000000598 0.000246600 -0.000105879 -0.000000887 0.000093192 0.000158770 -0.000000800 -0.000061806 -0.000366667 -0.000000688 -0.000206643 0.000306478 0.000002145 0.000021901 -0.000080829 0.000002872 -0.000106417 -0.000116547 -0.000000794 -0.000081044 -0.000075855 -0.000001224 0.000088767 0.000176276 0.000000906 0.000038927 0.000124327 -0.000000859 0.000089240 -0.000096980 -0.000001133 0.000055257 -0.000105564 0.000001032 0.000058202 0.000066210 -0.000000672 -0.000128715 0.000139009 0.000000242 -0.000049160 -0.000179080 -0.000000099 -0.000043289 -0.000008527 0.000000734 -0.000019358 -0.000056698 0.000000309 -0.000029902 0.000038813 -0.000000270 -0.000024755 -0.000015114 0.000000267 -0.000001277 0.000048233 -0.000000566 0.000074873 0.000044268 0.000000147 -0.000025592 0.000036761 -0.000000340 -0.000039356 -0.000044600 0.000000373 0.000011473 -0.000032064 0.000000215 -0.000004293 0.000037172 0.000000417 0.000012842 0.000054989 0.000000019 -0.000040052 -0.000071169 -0.000000032 0.000030812 -0.000079548 0.000000209 -0.000008072 0.000087204 0.000000076 288.2567999999998 AuxInfo=1/0/N:24,23,22,21,16,20,19,18,17,15,12,11,10,8,14,13,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s6;s2;s7s8;s3;s5;s4;s10;s11s13;s6;s12s15;s7;s9;s13;s14;s17;s18s21;s19;s20s23;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000043254 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C24H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2567999999998 0 1 AuxInfo=1/0/N:24,23,22,21,16,20,19,18,17,15,12,11,10,8,14,13,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s6;s2;s7s8;s3;s5;s4;s10;s11s13;s6;s12s15;s7;s9;s13;s14;s17;s18s21;s19;s20s23;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28393.inp" -scrdir="/scratch/" chk=000043254-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043254 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 12 12 12 12 12 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 1 1 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 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 0 0 0 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 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 (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| 0.000429 0.000121 0.002490 0.000603 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.601857e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.1698013203 268 632 268 79 79 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 38 38 38 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 0 288.2567999999998 AuxInfo=1/0/N:24,23,22,21,16,20,19,18,17,15,12,11,10,8,14,13,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s6;s2;s7s8;s3;s5;s4;s10;s11s13;s6;s12s15;s7;s9;s13;s14;s17;s18s21;s19;s20s23;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446129 0.000000 2.343217 1.480286 0.000000 1.429870 2.371276 2.379568 0.000000 2.337027 2.378734 1.462472 1.481089 0.000000 1.413192 2.530935 3.712247 2.514791 3.705614 0.000000 2.452410 2.897185 4.340045 3.807247 4.754011 1.465146 0.000000 2.437079 1.384905 2.645451 3.659983 3.751910 2.915065 2.535252 0.000000 2.800716 2.453351 3.905166 4.221734 4.746720 2.510540 1.453690 1.452432 0.000000 3.714576 2.619100 1.390751 3.698958 2.477711 5.048167 5.504384 3.380216 4.801670 0.000000 3.707136 3.697738 2.476956 2.620379 1.390776 5.038974 6.140117 5.033579 6.112901 2.873873 0.000000 2.436156 3.679068 3.770003 1.402875 2.660539 2.900947 4.360306 4.859198 5.136528 5.051117 3.390488 0.000000 4.730084 3.884868 2.449077 4.307721 2.851415 6.130720 6.776392 4.793495 6.191602 1.437737 2.500412 5.494486 0.000000 4.726796 4.305722 2.850040 3.886195 2.449320 6.126596 7.047263 5.478875 6.751200 2.499384 1.438133 4.805042 1.455121 0.000000 2.411922 3.784210 4.719190 2.849229 4.295016 1.431684 2.594757 4.338266 3.873657 6.105962 5.456561 2.488601 7.007685 6.730674 0.000000 2.763719 4.201806 4.724915 2.430479 3.883329 2.465683 3.855503 5.102104 4.966152 6.091195 4.782275 1.429428 6.730546 6.171742 1.409909 0.000000 3.783255 4.320418 5.764724 5.042894 6.116121 2.537491 1.425156 3.817585 2.474900 6.920571 7.490364 5.339611 8.201395 8.450810 3.102904 4.507939 0.000000 4.230855 3.753151 5.128802 5.650881 6.108411 3.813301 2.482125 2.493099 1.430143 5.819458 7.450005 6.547409 7.250951 7.970425 5.072167 6.275945 2.823744 0.000000 6.097116 5.118381 3.767628 5.739491 4.283608 7.479539 8.009494 5.826764 7.270160 2.506120 3.799525 6.920219 1.432753 2.486179 8.414617 8.163270 9.426626 8.183154 0.000000 6.092837 5.737593 4.282237 5.120451 3.768258 7.473746 8.453436 6.904766 8.183978 3.797905 2.507042 5.836343 2.484951 1.432793 7.962708 7.252847 9.847331 9.397510 2.834951 0.000000 4.917356 5.148266 6.628423 6.265941 7.197728 3.821127 2.466383 4.304325 2.852150 7.633700 8.587743 6.688936 8.997651 9.422799 4.505080 5.908061 1.403061 2.443555 10.116276 10.845049 0.000000 5.099552 4.920518 6.360905 6.523698 7.195778 4.324491 2.859768 3.785102 2.467843 7.156730 8.571272 7.211092 8.577481 9.210522 5.331836 6.673526 2.449527 1.400450 9.556121 10.643041 1.423873 0.000000 7.173785 6.339802 4.913743 6.604029 5.123299 8.581437 9.235514 7.155117 8.585264 3.784534 4.294909 7.637301 2.464672 2.856868 9.391162 8.971182 10.659823 9.548480 1.398183 2.451956 11.417375 10.911275 0.000000 7.171537 6.601425 5.121537 6.341634 4.914300 8.578491 9.432626 7.623226 8.990234 4.292679 3.785559 7.165712 2.855028 2.464989 9.189834 8.567088 10.849620 10.096355 2.450955 1.398395 11.749649 11.407169 1.430156 0.000000 3.452663 2.175531 3.012581 4.546328 4.347809 4.011041 3.510253 1.096609 2.195601 3.289667 5.489519 5.826971 4.721481 5.662876 5.434869 6.169127 4.669760 2.695304 5.527108 7.042814 4.906386 4.093195 6.909794 7.573055 0.000000 4.273478 2.946528 2.171766 4.550303 3.482654 5.477204 5.654326 3.249063 4.698050 1.096659 3.970476 5.941503 2.188984 3.487521 6.681652 6.856338 7.021112 5.486685 2.730803 4.670997 7.544469 6.874559 4.123872 4.924151 2.806513 0.000000 4.262734 4.549629 3.482104 2.948279 2.171861 5.463014 6.710640 5.923524 6.878383 3.970339 1.096530 3.254402 3.488142 2.189154 5.604937 4.682323 7.986571 8.261957 4.672396 2.731926 9.177023 9.300345 4.926351 4.125165 6.475427 5.066895 0.000000 3.447823 4.560265 4.360919 2.189412 3.024471 3.995788 5.455641 5.822123 6.201035 5.502176 3.298291 1.095336 5.674321 4.730191 3.469449 2.191279 6.414241 7.619802 7.054084 5.534305 7.773791 8.305601 7.583420 6.917473 6.734488 6.488326 2.811963 0.000000 3.421409 4.713636 5.757926 3.943510 5.389273 2.203207 2.886918 5.058790 4.315624 7.135639 6.545886 3.464987 8.082882 7.825817 1.095146 2.162450 2.857096 5.308364 9.481776 9.052765 4.212843 5.277750 10.478267 10.284688 6.142024 7.649916 6.656332 4.348660 0.000000 3.859757 5.297279 5.767132 3.419244 4.813009 3.450707 4.750072 6.181747 5.960213 7.114535 5.548341 2.179938 7.660879 6.974498 2.162958 1.096063 5.183604 7.216686 9.090348 7.942037 6.580621 7.485590 9.814533 9.297918 7.255302 7.916643 5.264562 2.501975 2.466075 0.000000 4.163258 4.985272 6.354142 5.230981 6.475072 2.769476 2.182055 4.710323 3.469752 7.603302 7.801741 5.234822 8.802287 8.889522 2.786565 4.165325 1.095168 3.918827 10.094350 10.243105 2.160759 3.437860 11.266276 11.333427 5.640558 7.822727 8.160762 6.250845 2.180291 4.638907 0.000000 4.854189 4.071514 5.279446 6.222279 6.444216 4.686927 3.471945 2.692365 2.179509 5.715896 7.714215 7.259635 7.149437 8.043603 6.021368 7.145584 3.920438 1.096699 7.918110 9.443266 3.440157 2.168382 9.310039 10.001395 2.428342 5.187320 8.615886 8.299523 6.343245 8.132522 5.015526 0.000000 6.441851 5.282126 4.110779 6.312417 4.925544 7.763829 8.100814 5.739676 7.189687 2.727310 4.679566 7.585621 2.183646 3.476879 8.829961 8.738964 9.487914 7.937454 1.096841 3.931792 10.036143 9.333911 2.167905 3.448099 5.242262 2.491856 5.630142 7.840014 9.862941 9.721164 10.247966 7.533396 0.000000 6.435754 6.311640 4.924978 5.285249 4.112094 7.755044 8.866010 7.569832 8.761212 4.678587 2.728699 5.747139 3.476122 2.183841 8.053502 7.175699 10.218900 10.044457 3.931826 1.096875 11.306839 11.228867 3.448741 2.167909 7.828714 5.629291 2.493716 5.248075 9.121100 7.734735 10.507654 10.185160 5.028667 0.000000 5.898850 6.221381 7.699929 7.200400 8.209580 4.704302 3.455603 5.399749 3.947622 8.725219 9.595460 7.493422 10.082762 10.475202 5.165208 6.572567 2.169150 3.434331 11.210421 11.891706 1.095477 2.186953 12.507901 12.821011 5.982008 8.638591 10.136577 8.557945 4.665214 7.117548 2.485514 4.343375 11.130032 12.321610 0.000000 6.165787 5.886050 7.289558 7.593804 8.205991 5.419862 3.955118 4.661290 3.459324 7.978020 9.568797 8.305084 9.412547 10.135325 6.407224 7.760039 3.439784 2.169206 10.304375 11.563923 2.187602 1.095373 11.681417 12.261420 4.779362 7.585541 10.332779 9.399267 6.295092 8.553188 4.337934 2.500893 9.990961 12.194273 2.517239 0.000000 8.187492 7.274455 5.889128 7.675593 6.194649 9.586941 10.169479 7.985801 9.432361 4.670417 5.390399 8.728727 3.457413 3.952325 10.442410 10.055066 11.588863 10.309592 2.166838 3.439251 12.280615 11.692400 1.095511 2.190411 7.630654 4.825043 6.003569 8.677662 11.525007 10.906906 12.238010 9.981456 2.500314 4.347384 13.375180 12.407707 0.000000 8.184242 7.673037 6.192874 7.276228 5.889513 9.582526 10.483068 8.714552 10.074313 5.388244 4.671120 7.994762 3.950564 3.457446 10.122706 9.415090 11.894838 11.190254 3.438393 2.166608 12.820213 12.497314 2.190239 1.095585 8.667445 6.001492 4.825970 7.636803 11.214367 10.079649 12.346811 11.095728 4.347038 2.499502 13.887046 13.355923 2.515319 0.000000 C24H14 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 0 288.2567999999998 AuxInfo=1/0/N:24,23,22,21,16,20,19,18,17,15,12,11,10,8,14,13,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s6;s2;s7s8;s3;s5;s4;s10;s11s13;s6;s12s15;s7;s9;s13;s14;s17;s18s21;s19;s20s23;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5887584 0.1353530 0.1100524 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= 14878 NPrTT= 77574 LenC2= 12645 LenP2D= 40705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.82D-05 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 255 255 255 255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -921.510616521352 -921.601126809347 -0.090510287995 -921.742540805565 -0.141413996218 -921.736066797790 0.006474007775 -921.758086423910 -0.022019626120 -921.758776592505 -0.000690168595 -921.758821957992 -0.000045365487 -921.758840413259 -0.000018455267 -921.758771307387 0.000069105873 -921.758770452524 0.000000854863 -921.758771779079 -0.000001326555 -921.758771832688 -0.000000053609 -921.758771876321 -0.000000043633 -921.758771877715 -0.000000001395 -921.758771877760 -0.000000000045 -921.758771877780 -0.000000000020 -921.758771878 16 9.169399525621e+02 -5.595207671537e+03 2.028339145776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645791. IVT= 238290 IEndB= 238290 NGot= 4160749568 MDV= 3510836198 LenX= 3510836198 LenY= 3510763933 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418943. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.16D+03 3.35D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.34D+02 2.11D+00. 114 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.86D+00 1.30D-01. 114 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.05D-03 2.05D-03. 98 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.64D-07 2.91D-05. 19 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.84D-11 3.98D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.50D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 575 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 552.482 4.423 300.486 0.002 0.000 94.074 1129.471 18.882 711.052 0.003 0.001 145.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2970.500S 2017-05-12T01:09:04.000+02:00 -9.92422 -9.92367 -9.92082 -9.91932 -9.91909 -9.91686 -9.91672 -9.91650 -9.91580 -9.91503 -9.91311 -9.91278 -9.91175 -9.91149 -9.91066 -9.91016 -9.91008 -9.90991 -9.90916 -9.90834 -9.90807 -9.90747 -9.90732 -9.90550 -0.82369 -0.79583 -0.78116 -0.75775 -0.73647 -0.71489 -0.70480 -0.69926 -0.66940 -0.65985 -0.65523 -0.64140 -0.59830 -0.57986 -0.55682 -0.55383 -0.54040 -0.53605 -0.51611 -0.48833 -0.47877 -0.46357 -0.45805 -0.44530 -0.42877 -0.42084 -0.41169 -0.40271 -0.39318 -0.38801 -0.38348 -0.38056 -0.37673 -0.37435 -0.37169 -0.36686 -0.35071 -0.34954 -0.32965 -0.32827 -0.32741 -0.31806 -0.30530 -0.30530 -0.29847 -0.28990 -0.28577 -0.28317 -0.26263 -0.25707 -0.24597 -0.21958 -0.20844 -0.20114 -0.18352 -0.09232 -0.08122 -0.05922 -0.03079 -0.02790 -0.01693 0.00536 0.02692 0.07735 0.08740 0.09216 0.09277 0.09681 0.10107 0.10285 0.11125 0.11851 0.12664 0.13126 0.13290 0.13641 0.13846 0.14762 0.15416 0.15976 0.17221 0.18239 0.19033 0.19721 0.20355 0.20917 0.21305 0.22253 0.22536 0.23050 0.23194 0.23887 0.24916 0.25081 0.25211 0.25644 0.26286 0.26595 0.27039 0.27874 0.27996 0.28782 0.28785 0.29877 0.30121 0.30697 0.31442 0.31455 0.32005 0.32041 0.32959 0.33750 0.33919 0.35397 0.35550 0.35636 0.35924 0.36479 0.36701 0.36708 0.36836 0.37003 0.37141 0.37539 0.38234 0.38492 0.38599 0.38775 0.39276 0.40031 0.40457 0.41546 0.41547 0.41831 0.42262 0.43093 0.43464 0.43760 0.43825 0.44785 0.45427 0.45781 0.46108 0.47227 0.47546 0.49610 0.50184 0.50960 0.51413 0.53225 0.55055 0.55761 0.56266 0.56461 0.57524 0.57884 0.58037 0.58205 0.59323 0.60612 0.61079 0.62539 0.62961 0.63318 0.64206 0.65474 0.66055 0.67025 0.68728 0.70169 0.71114 0.74420 0.75376 0.77148 0.78202 0.81281 0.82593 0.83538 0.84491 0.87754 0.88856 0.92068 0.92647 0.94436 0.95346 0.95855 0.96026 0.97197 0.97801 1.00341 1.00586 1.01188 1.02306 1.03746 1.04327 1.05286 1.09378 1.11767 1.12374 1.13884 1.15068 1.15909 1.17192 1.18208 1.19761 1.20999 1.22677 1.23547 1.25303 1.25489 1.26702 1.29717 1.30010 1.36056 1.38537 1.41191 1.43361 1.44084 1.45972 1.49377 22.23210 22.40624 22.45501 22.49407 22.51703 22.56493 22.57280 22.58427 22.60028 22.62536 22.64078 22.65336 22.67562 22.69898 22.70674 22.72078 22.73687 22.75383 22.77437 22.77490 22.78530 22.80896 22.83086 22.84557 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 C C C C C 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 H H -0.542457 0.299148 0.251040 0.267387 0.291278 0.385567 0.263066 -0.759052 0.526919 -0.674429 -0.702536 -0.437829 0.459014 0.447027 -0.422758 -0.225129 -0.383091 -0.488123 -0.450112 -0.448839 -0.254360 -0.248512 -0.243607 -0.242564 0.251645 0.253181 0.253584 0.249622 0.227691 0.222265 0.230593 0.246469 0.240974 0.240980 0.229437 0.230121 0.228265 0.228126 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 22 23 24 C C C C C C C C C C C C C C C C C C C C C C C C -0.542457 0.299148 0.251040 0.267387 0.291278 0.385567 0.263066 -0.507407 0.526919 -0.421248 -0.448951 -0.188207 0.459014 0.447027 -0.195067 -0.002864 -0.152498 -0.241654 -0.209138 -0.207859 -0.024923 -0.018391 -0.015342 -0.014439 0.00000 -1.42664254e-01 -2.78165078e-02 2.97525393e-05 5.52481806e+02 4.42329259e+00 3.00486176e+02 2.26140680e-03 -2.98106833e-06 9.40741125e+01 -0.0014 -0.0004 0.0012 6.3222 7.2778 13.2070 49.0709 75.3630 103.9729 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.9975 75.3557 103.9692 108.8773 120.3344 178.5741 229.8951 239.0211 244.4600 272.8621 298.4033 305.0547 340.6729 404.8268 417.1376 443.6046 463.7999 474.9524 481.6430 514.7948 520.7509 551.7082 560.4922 573.6458 599.4034 609.1207 614.8010 628.9229 640.9873 662.5374 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