Gaussian 09 GINC-KIMIK2073 CBGUSER 000231778 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23479999999984 0 1 AuxInfo=1/0/N:12,18,23,16,17,21,22,15,14,11,9,10,19,20,8,3,6,5,13,4,2,7,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.3,23.1/rA:43O1CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s1s3;s4;s5;s5;s6;s6;s7;s8;s11s14;s9;s10;s16s17;s13;s13;s19;s20;s21s22;s2;s3;s3;s8;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17429.inp" -scrdir="/scratch/" chk=000231778.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231778 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 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 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R45 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 7 3 4 5 24 7 25 26 6 8 9 10 11 12 13 14 27 16 28 17 29 15 30 31 32 33 19 20 15 34 35 18 36 18 37 38 21 39 22 40 23 41 23 42 43 1.2119 1.5431 1.5176 1.5181 1.1298 1.5151 1.1072 1.1128 1.4106 1.403 1.4078 1.3999 1.4049 1.4952 1.4981 1.396 1.0908 1.3946 1.0895 1.4 1.0888 1.3958 1.0885 1.1003 1.1004 1.0977 1.4014 1.4023 1.3977 1.0876 1.0884 1.4003 1.0888 1.3959 1.0887 1.0874 1.3973 1.0894 1.3977 1.0925 1.3996 1.0888 1.3984 1.0891 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 25 2 2 6 2 2 9 4 4 11 1 1 3 4 4 14 5 5 16 5 5 17 6 6 15 6 6 6 31 31 32 7 7 19 8 8 15 11 11 14 9 9 18 10 10 18 16 16 17 13 13 21 13 13 22 19 19 23 20 20 23 21 21 22 2 2 2 2 2 2 3 3 3 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 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 4 5 24 5 24 24 7 25 26 25 26 26 6 8 8 9 10 10 11 12 12 3 13 13 14 27 27 16 28 28 17 29 29 15 30 30 31 32 33 32 33 33 19 20 20 15 34 34 14 35 35 18 36 36 18 37 37 17 38 38 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 108.3254 114.5418 106.9809 111.193 109.7775 105.8623 111.4255 110.2087 109.2268 112.3651 108.171 105.1956 121.2776 119.2939 119.4156 117.7147 123.183 119.0939 119.2769 121.7093 119.0136 121.8687 121.4803 116.651 120.8544 119.5033 119.64 120.4608 119.7094 119.8283 120.2886 120.7945 118.9168 120.7798 119.6648 119.5554 111.9418 111.2093 112.6953 107.0664 106.7651 106.8193 121.5055 118.4563 120.0295 119.7495 120.0476 120.2028 119.9225 119.9724 120.1051 120.1793 119.9078 119.913 120.3884 119.6006 120.011 119.589 120.1059 120.305 119.8463 120.4087 119.7418 119.9483 119.58 120.4707 120.0945 119.9359 119.9695 119.9764 119.9051 120.1173 120.0975 119.9209 119.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 24 24 24 3 3 5 5 24 24 3 3 4 4 24 24 2 2 25 25 26 26 2 2 8 8 2 2 6 6 2 2 10 10 2 2 9 9 4 4 12 12 4 4 4 11 11 11 1 1 3 3 4 4 27 27 5 5 28 28 5 5 29 29 6 6 30 30 7 7 20 20 7 7 19 19 8 8 34 34 9 9 36 36 10 10 37 37 13 13 39 39 13 13 40 40 19 19 41 41 20 20 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 25 26 7 25 26 7 25 26 6 8 6 8 6 8 9 10 9 10 9 10 1 13 1 13 1 13 11 12 11 12 14 27 14 27 16 28 16 28 17 29 17 29 15 30 15 30 31 32 33 31 32 33 19 20 19 20 15 34 15 34 18 36 18 36 18 37 18 37 14 35 14 35 21 39 21 39 22 40 22 40 11 35 11 35 17 38 17 38 16 38 16 38 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 43 -158.8489 75.6996 -39.3997 76.4095 -49.0421 -164.1413 -40.5654 -166.017 78.8838 96.2808 -82.41 -137.0134 44.2957 -20.2088 161.1003 -175.9227 3.0071 60.8644 -120.2058 -58.3089 120.6209 40.6552 -139.3721 164.8999 -15.1273 -79.4189 100.5538 -179.1261 1.042 -0.4368 179.7313 179.0824 -1.4631 0.3669 179.8213 178.9505 -1.4868 -0.0245 179.5382 -178.8135 1.0247 0.1023 179.9406 0.2459 -179.7186 -179.9177 0.1178 -51.8317 67.8852 -172.1995 128.336 -111.9471 7.9682 138.6115 -40.32 -41.3614 139.7071 -0.0971 179.7546 -179.5507 0.3009 -0.0674 179.9575 -179.6296 0.3953 -0.0892 179.8685 -179.9304 0.0273 0.024 -179.9428 179.9885 0.0217 -179.4334 -0.0797 -0.5185 178.8352 179.9509 0.322 1.0031 -178.6257 -0.1002 179.8666 -179.9516 0.0152 0.0812 -179.8811 -179.9437 0.094 -0.0033 179.959 -179.9608 0.0014 -0.2271 179.7044 -179.5852 0.3463 -0.7407 179.6566 178.8848 -0.7179 0.49 -179.7379 -179.4415 0.3306 -0.0044 -179.7763 179.5975 -0.1745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 258 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= 15931 NPrTT= 81546 LenC2= 14019 LenP2D= 44410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.72D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00373 0.00459 0.00595 0.00786 0.00831 0.01450 0.01534 0.01608 0.01752 0.01997 0.02039 0.02061 0.02077 0.02078 0.02086 0.02090 0.02100 0.02102 0.02104 0.02108 0.02109 0.02112 0.02116 0.02117 0.02122 0.02125 0.02128 0.02132 0.02135 0.02142 0.02156 0.02201 0.03353 0.03948 0.04491 0.05280 0.05524 0.06281 0.07091 0.07209 0.09555 0.13090 0.15362 0.15801 0.15965 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16006 0.16013 0.16038 0.16066 0.16069 0.18075 0.19456 0.20576 0.21993 0.21999 0.22002 0.22004 0.22030 0.22121 0.22598 0.23472 0.23627 0.24448 0.24847 0.24992 0.25213 0.26675 0.27726 0.28977 0.30654 0.30904 0.31251 0.31527 0.32276 0.32760 0.33389 0.33535 0.33660 0.33783 0.34052 0.34573 0.34809 0.34865 0.34875 0.34921 0.34946 0.34953 0.34962 0.34973 0.35009 0.35034 0.35098 0.35143 0.35748 0.41432 0.41551 0.41629 0.41681 0.41944 0.42304 0.44651 0.45121 0.45192 0.45467 0.45652 0.45747 0.45778 0.45881 0.45993 0.46146 0.46268 0.48969 0.80347 RFO step: Lambda=-1.52028332D-08. 1 2 0.00066431 0.00000017 0.00000010 0.00000003 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 R45 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.39355 2.93380 2.90658 2.90497 2.09206 2.90145 2.08758 2.09797 2.70140 2.67893 2.68533 2.67589 2.68062 2.87556 2.84311 2.66718 2.07188 2.66359 2.07309 2.67505 2.07025 2.66941 2.07319 2.09091 2.09139 2.08501 2.68644 2.68811 2.66930 2.07083 2.07101 2.67536 2.07116 2.66716 2.07133 2.07077 2.66773 2.06914 2.66088 2.06943 2.67262 2.07004 2.67694 2.07006 2.07076 1.90087 1.98979 1.84727 1.97090 1.89775 1.85057 1.98129 1.92950 1.89640 1.94673 1.86034 1.84219 2.10658 2.09427 2.08090 2.06190 2.16181 2.05937 2.07202 2.12718 2.08396 2.09956 2.10008 2.08274 2.11915 2.07456 2.08934 2.11724 2.07669 2.08923 2.11180 2.10371 2.06761 2.12284 2.07488 2.08546 1.96188 1.95141 1.93193 1.85889 1.87770 1.87769 2.14315 2.06200 2.07795 2.08619 2.09640 2.10059 2.08528 2.09581 2.10208 2.09612 2.09168 2.09538 2.10048 2.08782 2.09487 2.08135 2.10083 2.10100 2.10056 2.10289 2.07966 2.10409 2.05925 2.11984 2.09641 2.09264 2.09413 2.09454 2.09453 2.09412 2.09279 2.09450 2.09589 -2.78139 1.29895 -0.71496 1.28334 -0.91950 -2.93341 -0.74372 -2.94656 1.32272 1.56071 -1.52275 -2.49330 0.70642 -0.44449 2.75523 -3.06224 0.06330 1.03928 -2.11837 -1.03710 2.08843 0.39507 -2.78948 2.58877 -0.59578 -1.69204 1.40660 -3.08591 0.06389 -0.00200 -3.13539 3.08330 -0.07647 -0.00102 3.12240 3.12692 -0.02145 0.00043 3.13524 -3.12734 0.00133 -0.00178 3.12689 0.00433 -3.13540 3.13791 -0.00181 -1.01599 1.07378 -3.11622 2.13386 -2.05954 0.03364 3.00819 -0.11929 -0.09044 3.06527 0.00182 3.13847 -3.12144 0.01521 0.00181 -3.13850 -3.13296 0.00992 0.00090 3.13722 -3.12803 0.00829 -0.00356 -3.14016 3.13615 -0.00044 -3.12734 0.00109 0.00002 3.12844 3.13477 -0.00638 0.00675 -3.13440 0.00045 3.13702 -3.13619 0.00038 -0.00269 -3.14026 3.13762 0.00005 0.00135 3.13893 -3.13494 0.00263 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0.00012 -0.00012 0.00021 -0.00004 -0.00032 0.00003 -0.00025 -0.00006 -0.00034 -0.00014 -0.00029 -0.00019 -0.00035 -0.00021 -0.00036 0.00022 0.00006 -0.00010 -0.00027 -0.00018 -0.00022 0.00014 0.00010 -0.00017 -0.00016 0.00010 0.00010 0.00019 0.00019 -0.00009 -0.00009 -0.00002 -0.00008 0.00014 0.00008 -0.00005 -0.00007 -0.00005 -0.00021 -0.00024 -0.00021 -0.00072 -0.00077 -0.00056 -0.00062 -0.00006 -0.00008 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00003 0.00017 0.00003 0.00002 -0.00005 0.00007 0.00000 0.00002 0.00000 -0.00003 -0.00005 -0.00007 0.00007 -0.00005 0.00009 -0.00007 0.00002 -0.00006 0.00003 0.00008 -0.00001 0.00008 -0.00001 -0.00008 0.00003 -0.00001 0.00010 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00010 -0.00007 0.00000 0.00001 -0.00006 0.00000 -0.00007 0.00005 0.00004 0.00001 -0.00005 0.00000 -0.00006 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00005 -0.00011 0.00001 0.00011 0.00003 0.00001 0.00001 -0.00010 0.00000 0.00007 0.00006 -0.00004 -0.00002 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00010 0.00002 0.00007 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00030 -0.00032 -0.00022 -0.00032 -0.00034 -0.00024 -0.00029 -0.00030 -0.00021 -0.00007 0.00032 -0.00016 0.00023 -0.00007 0.00032 0.00014 -0.00022 0.00020 -0.00016 0.00010 -0.00026 0.00030 0.00019 0.00023 0.00012 0.00025 0.00014 0.00023 0.00012 -0.00016 -0.00027 -0.00021 -0.00021 0.00018 0.00018 -0.00020 -0.00020 0.00014 0.00014 0.00022 0.00020 -0.00014 -0.00016 0.00001 -0.00004 0.00011 0.00006 0.00004 0.00001 0.00003 -0.00007 -0.00010 -0.00008 -0.00054 -0.00066 -0.00043 -0.00055 -0.00004 -0.00007 -0.00004 -0.00007 -0.00002 -0.00004 -0.00002 -0.00005 0.00002 0.00000 0.00004 0.00002 0.00013 -0.00004 0.00018 0.00001 -0.00004 -0.00007 0.00009 0.00006 0.00008 0.00004 -0.00004 -0.00008 -0.00011 0.00006 -0.00008 0.00009 -0.00010 0.00002 -0.00008 0.00005 0.00011 -0.00002 0.00012 0.00000 -0.00008 0.00004 -0.00005 0.00007 -0.00002 0.00001 0.00003 0.00005 0.00002 0.00009 -0.00010 -0.00003 0.00003 -0.00004 0.00000 -0.00006 2.39360 2.93384 2.90659 2.90492 2.09206 2.90139 2.08760 2.09799 2.70137 2.67894 2.68533 2.67589 2.68062 2.87554 2.84304 2.66718 2.07187 2.66360 2.07308 2.67505 2.07025 2.66941 2.07318 2.09092 2.09139 2.08501 2.68648 2.68811 2.66929 2.07083 2.07101 2.67535 2.07116 2.66717 2.07133 2.07077 2.66770 2.06913 2.66088 2.06943 2.67262 2.07004 2.67692 2.07006 2.07076 1.90083 1.98968 1.84728 1.97101 1.89778 1.85059 1.98129 1.92940 1.89640 1.94680 1.86041 1.84215 2.10656 2.09428 2.08088 2.06193 2.16176 2.05938 2.07204 2.12714 2.08398 2.09946 2.10010 2.08281 2.11914 2.07458 2.08933 2.11723 2.07670 2.08923 2.11181 2.10368 2.06763 2.12282 2.07489 2.08547 1.96188 1.95142 1.93197 1.85886 1.87769 1.87768 2.14315 2.06205 2.07790 2.08620 2.09640 2.10057 2.08528 2.09583 2.10207 2.09613 2.09168 2.09538 2.10047 2.08782 2.09488 2.08135 2.10082 2.10101 2.10058 2.10285 2.07968 2.10411 2.05924 2.11983 2.09642 2.09267 2.09410 2.09454 2.09452 2.09412 2.09278 2.09450 2.09591 -2.78169 1.29863 -0.71518 1.28302 -0.91984 -2.93365 -0.74400 -2.94686 1.32251 1.56064 -1.52243 -2.49347 0.70664 -0.44456 2.75555 -3.06210 0.06308 1.03948 -2.11853 -1.03701 2.08817 0.39536 -2.78929 2.58899 -0.59566 -1.69179 1.40674 -3.08568 0.06401 -0.00216 -3.13565 3.08310 -0.07668 -0.00084 3.12257 3.12672 -0.02165 0.00056 3.13538 -3.12711 0.00154 -0.00191 3.12673 0.00433 -3.13544 3.13803 -0.00175 -1.01596 1.07380 -3.11619 2.13380 -2.05964 0.03356 3.00765 -0.11995 -0.09086 3.06472 0.00178 3.13840 -3.12148 0.01514 0.00179 -3.13854 -3.13298 0.00987 0.00092 3.13722 -3.12799 0.00831 -0.00343 -3.14020 3.13633 -0.00043 -3.12738 0.00102 0.00010 3.12850 3.13485 -0.00634 0.00672 -3.13448 0.00033 3.13708 -3.13628 0.00047 -0.00279 -3.14024 3.13754 0.00009 0.00146 3.13891 -3.13482 0.00263 -0.00675 3.13563 -3.13532 0.00706 -0.00687 3.13549 3.13432 -0.00651 0.00663 -3.13623 -3.13574 0.00458 0.00016 -3.14016 3.14099 0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.003024 0.000664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.224646e-08 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 R45 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 7 3 4 5 24 7 25 26 6 8 9 10 11 12 13 14 27 16 28 17 29 15 30 31 32 33 19 20 15 34 35 18 36 18 37 38 21 39 22 40 23 41 23 42 43 1.2666 1.5525 1.5381 1.5372 1.1071 1.5354 1.1047 1.1102 1.4295 1.4176 1.421 1.416 1.4185 1.5217 1.5045 1.4114 1.0964 1.4095 1.097 1.4156 1.0955 1.4126 1.0971 1.1065 1.1067 1.1033 1.4216 1.4225 1.4125 1.0958 1.0959 1.4157 1.096 1.4114 1.0961 1.0958 1.4117 1.0949 1.4081 1.0951 1.4143 1.0954 1.4166 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 7 7 25 2 2 6 2 2 9 4 4 11 1 1 3 4 4 14 5 5 16 5 5 17 6 6 15 6 6 6 31 31 32 7 7 19 8 8 15 11 11 14 9 9 18 10 10 18 16 16 17 13 13 21 13 13 22 19 19 23 20 20 23 21 21 22 2 2 2 2 2 2 3 3 3 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 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 4 5 24 5 24 24 7 25 26 25 26 26 6 8 8 9 10 10 11 12 12 3 13 13 14 27 27 16 28 28 17 29 29 15 30 30 31 32 33 32 33 33 19 20 20 15 34 34 14 35 35 18 36 36 18 37 37 17 38 38 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 108.9119 114.0066 105.841 112.9245 108.7332 106.0301 113.5195 110.5522 108.6555 111.5395 106.5899 105.5497 120.698 119.9928 119.2266 118.138 123.8625 117.9934 118.7177 121.8783 119.4023 120.2961 120.3256 119.3322 121.4181 118.8635 119.7103 121.309 118.9857 119.7041 120.9972 120.5335 118.4653 121.6296 118.8821 119.4882 112.4075 111.8075 110.6913 106.5065 107.5841 107.584 122.7937 118.1439 119.0576 119.5298 120.115 120.3547 119.4778 120.0812 120.4404 120.099 119.8446 120.0564 120.3489 119.623 120.0274 119.2524 120.3687 120.3786 120.353 120.4868 119.1559 120.5553 117.9865 121.4581 120.1157 119.8993 119.985 120.0083 120.0077 119.984 119.9078 120.0063 120.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 4 4 4 5 5 5 24 24 24 3 3 5 5 24 24 3 3 4 4 24 24 2 2 25 25 26 26 2 2 8 8 2 2 6 6 2 2 10 10 2 2 9 9 4 4 12 12 4 4 4 11 11 11 1 1 3 3 4 4 27 27 5 5 28 28 5 5 29 29 6 6 30 30 7 7 20 20 7 7 19 19 8 8 34 34 9 9 36 36 10 10 37 37 13 13 39 39 13 13 40 40 19 19 41 41 20 20 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 25 26 7 25 26 7 25 26 6 8 6 8 6 8 9 10 9 10 9 10 1 13 1 13 1 13 11 12 11 12 14 27 14 27 16 28 16 28 17 29 17 29 15 30 15 30 31 32 33 31 32 33 19 20 19 20 15 34 15 34 18 36 18 36 18 37 18 37 14 35 14 35 21 39 21 39 22 40 22 40 11 35 11 35 17 38 17 38 16 38 16 38 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 -159.3621 74.4243 -40.9642 73.5299 -52.6836 -168.0721 -42.6119 -168.8254 75.7861 89.4221 -87.2474 -142.8558 40.4746 -25.4675 157.8629 -175.4532 3.6269 59.5463 -121.3737 -59.4217 119.6584 22.6357 -159.8255 148.3255 -34.1357 -96.9465 80.5923 -176.8096 3.6608 -0.1148 -179.6444 176.6601 -4.3813 -0.0584 178.9001 179.1593 -1.2291 0.0244 179.636 -179.1831 0.0763 -0.1018 179.1576 0.2478 -179.645 179.7893 -0.1036 -58.2122 61.5233 -178.5463 122.2614 -118.0031 1.9273 172.3563 -6.8349 -5.1817 175.627 0.1044 179.8211 -178.8455 0.8713 0.1037 -179.8228 -179.5051 0.5683 0.0517 179.7495 -179.2227 0.4751 -0.204 -179.9176 179.6882 -0.0255 -179.1832 0.0622 0.0009 179.2463 179.6092 -0.3656 0.387 -179.5879 0.0255 179.7381 -179.6906 0.022 -0.1539 -179.9237 179.7725 0.0027 0.0775 179.8473 -179.619 0.1508 -0.3823 179.6558 -179.6377 0.4004 -0.3923 179.6501 179.5817 -0.376 0.379 -179.6977 -179.6592 0.2642 0.0073 -179.9159 179.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23479999999984 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9.236575 10.120430 10.250534 4.778175 5.864566 4.783804 4.996605 5.339053 7.384787 0.000000 3.633924 2.956792 3.121172 2.914294 4.423094 2.196217 3.676796 4.250878 5.035184 5.492102 3.300299 1.106460 4.880920 4.914712 4.532453 6.429725 6.798557 7.205969 5.466108 5.821206 6.761711 7.052232 7.463210 2.463947 4.081416 2.514206 5.015851 4.640961 5.515112 3.517574 0.000000 4.136063 3.043254 3.949426 2.926434 4.139458 2.188962 4.512415 4.251717 4.235485 5.448422 3.269283 1.106717 5.937212 4.899315 4.504072 5.566998 6.543353 6.601171 6.706484 6.781756 8.066891 8.128566 8.699377 2.277020 4.902622 3.758525 5.017962 3.543260 5.810080 3.474093 1.773391 0.000000 5.289486 4.107978 4.650698 3.486284 5.440673 2.172395 5.401295 4.628354 5.685174 6.697705 2.616145 1.103338 6.644538 4.854414 4.027984 7.059148 7.903587 8.067277 7.153442 7.600502 8.452349 8.834130 9.216320 3.641791 5.496135 4.043701 5.601664 4.987723 6.900566 2.328234 1.783039 1.783245 0.000000 7.514627 4.737761 5.344031 3.456417 5.014570 3.947484 6.859638 2.178299 5.185705 5.679070 3.437336 5.468682 7.776082 1.095835 2.181872 5.966881 6.401979 6.537051 7.557263 9.142912 8.749252 10.146845 9.974168 5.569532 5.025570 5.331762 2.504666 5.062698 5.963221 4.342725 5.992179 5.974773 5.928854 0.000000 8.064146 5.479212 6.113458 3.942557 6.257346 3.459821 7.579801 3.437365 6.341876 7.268000 2.179082 4.717981 8.623876 2.182869 1.095934 7.388907 8.201775 8.261969 8.513381 9.966408 9.753953 11.043011 10.950375 5.951136 6.165384 5.708545 4.344215 5.823597 7.542670 2.501946 5.427221 5.390706 4.695125 2.521558 0.000000 6.253096 4.711999 6.027369 5.120625 3.455483 6.050938 6.512820 5.143756 2.173831 3.914461 6.842409 6.594192 7.703509 6.070050 6.863769 1.096010 3.434860 2.181711 8.433494 8.375236 9.658544 9.601564 10.189920 4.837471 6.203589 6.872181 4.753337 2.498562 5.009635 7.682877 7.061452 5.973091 7.477920 6.415695 7.712799 0.000000 5.350151 4.780950 4.998649 5.784018 3.451407 7.155246 5.060666 5.659265 3.908383 2.176971 8.174829 7.763746 5.446296 6.917118 8.086276 3.435439 1.096103 2.177573 5.842168 5.958408 6.654744 6.749604 7.069698 5.369175 4.601178 6.086635 4.758444 5.005402 2.479562 9.204444 7.651091 7.531748 8.855172 7.124986 9.059566 4.345416 0.000000 6.516885 5.489460 6.327472 6.237010 3.953761 7.475043 6.568369 6.072520 3.442530 3.447082 8.375848 8.092920 7.359117 7.167057 8.254832 2.184889 2.181087 1.095806 7.954334 7.873722 8.940219 8.861239 9.356426 5.865553 6.185169 7.366278 5.290870 4.346742 4.335531 9.350322 8.286474 7.618832 9.111633 7.336928 9.152932 2.518678 2.514073 0.000000 4.061008 4.168485 2.672575 4.806413 4.828941 5.567424 2.810388 5.125516 6.240256 4.498445 6.463897 5.898573 2.190723 6.094368 6.705246 7.158763 5.702683 6.935950 1.094940 3.449777 2.167467 3.923769 3.434864 4.788109 2.136580 2.717867 4.961194 6.764700 3.549200 7.223160 5.156192 6.424037 6.722148 6.617582 7.598925 8.219643 5.847280 7.870082 0.000000 2.457950 5.085692 4.197218 6.489991 5.368579 7.093516 2.670365 7.422081 6.452473 5.046150 8.440403 6.623617 2.164418 8.717647 9.173196 7.139116 5.897649 6.899914 3.432632 1.095096 3.920750 2.188916 3.448871 4.866352 4.637714 4.663988 7.285710 6.976712 4.450869 9.048262 5.765694 6.518480 7.503615 9.492533 10.229654 8.070095 6.022093 7.689083 4.341985 0.000000 5.831882 6.580886 5.077292 7.296725 7.066117 8.023157 4.741857 7.538481 8.484656 6.435809 8.871497 8.243058 3.449365 8.439875 9.069578 9.235104 7.393530 8.756521 2.175900 3.921380 1.095420 3.443354 2.179149 7.117518 4.548789 5.108335 7.263358 9.114682 5.358971 9.571171 7.388384 8.761395 9.001057 8.840171 9.890484 10.325552 7.214550 9.552566 2.491202 5.016130 0.000000 4.880533 7.223931 6.045814 8.528663 7.468975 9.178980 4.684474 9.280034 8.666666 6.847995 10.430706 8.808904 3.449881 10.518478 11.048883 9.241551 7.559434 8.744887 3.924363 2.173807 3.442996 1.095427 2.181205 7.199581 6.155384 6.387130 9.035217 9.300568 6.009883 11.045649 7.857728 8.863646 9.631920 11.180832 12.058926 10.229402 7.366275 9.418497 5.019185 2.527469 4.348369 0.000000 6.146533 7.798721 6.368607 8.841735 8.140140 9.546970 5.439048 9.319121 9.497456 7.403540 10.600116 9.461505 3.935504 10.396095 10.997428 10.123604 8.187394 9.536519 3.441125 3.439120 2.179693 2.182610 1.095801 8.077561 6.115568 6.548352 9.018793 10.178488 6.365529 11.255932 8.504113 9.777436 10.247075 10.901328 11.907598 11.193739 7.881301 10.233148 4.336835 4.358097 2.509757 2.513348 0.000000 0.3402620 0.1654260 0.1319299 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= 260 260 260 262 262 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 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= 15931 NPrTT= 81546 LenC2= 13893 LenP2D= 43741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.24D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 260 262 262 262 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.918974315742 -924.054953068908 -0.135978753166 -924.198720258765 -0.143767189857 -922.967233760247 1.231486498518 -924.142165856384 -1.174932096137 -924.297339046740 -0.155173190356 -924.299855302672 -0.002516255932 -924.300389286791 -0.000533984119 -924.300472307292 -0.000083020501 -924.300477922241 -0.000005614949 -924.300739111003 -0.000261188762 -924.300750814073 -0.000011703070 -924.300749111532 0.000001702541 -924.300751052061 -0.000001940529 -924.300751108754 -0.000000056692 -924.300751109561 -0.000000000807 -924.300751109615 -0.000000000055 -924.300751109648 -0.000000000033 -924.300751110 18 9.205054641583e+02 -5.685817447580e+03 2.072208075015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.60374792e-01 2.30958266e-01 -8.51663387e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 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 1 1 1 1 1 1 0.007812413 -0.020946062 0.072627414 0.002448700 0.001747627 0.015379353 0.006260874 0.006538355 -0.007137628 -0.000385546 -0.004508355 0.002484714 -0.001121378 0.006838178 0.005022833 0.003425803 0.004616619 0.003512322 -0.013557922 0.019345092 -0.065193607 -0.003594405 -0.002526971 -0.005626427 0.002832258 0.000624058 0.002325945 -0.004911619 0.003151119 -0.001733542 0.002283749 0.002407403 0.002074146 -0.004665173 0.000585149 0.011075436 0.006997307 -0.002247071 0.006397104 0.001232137 -0.000468994 -0.009650761 0.010038190 0.004800092 -0.004453165 0.007673353 -0.006223206 0.002826190 -0.008022256 -0.002680340 -0.006342958 -0.001065938 -0.009111448 -0.003778168 0.005180946 0.005163245 -0.005390008 -0.002440239 -0.007495447 0.007805143 -0.002072456 0.008209299 -0.006055675 -0.005185153 -0.008098349 0.003854113 -0.010089583 0.001228561 -0.005582310 -0.000543471 0.004624120 -0.012719621 -0.000754491 0.000369681 0.002596081 0.000348257 -0.002672663 0.002063047 -0.001949572 -0.002775620 -0.001794018 0.003379960 0.001905673 0.002707723 -0.002950866 0.002095198 -0.000943362 0.002588444 0.002560644 0.003964368 -0.003841760 -0.000041647 0.001816108 -0.001305164 -0.003654803 0.003312237 0.003907890 0.002455265 -0.000441629 0.001466376 -0.000293992 -0.005440721 0.004555027 0.002161907 -0.001845152 0.003464371 -0.003379524 0.001180738 -0.003886612 -0.001523006 -0.002923855 -0.000555905 -0.005341442 -0.002100164 0.003358948 0.002892773 -0.001221860 0.001582550 -0.000841994 0.001326400 -0.001166993 0.003529403 -0.002670814 -0.002996596 -0.003159693 0.000632058 -0.003774452 0.000141166 -0.001938028 0.072627414 0.010096705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.315174682276 -924.315210374944 -0.000035692668 -924.315208066513 0.000002308430 -924.315210710041 -0.000002643528 -924.315210755947 -0.000000045906 -924.315210769491 -0.000000013543 -924.315210769866 -0.000000000376 -924.315210769904 -0.000000000038 -924.315210769867 0.000000000037 -924.315210770 9 9.193879113474e+02 -5.620159929592e+03 2.040129108846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 V -18.756241 -9.992246 -9.927848 -9.925741 -9.925295 -9.922637 -9.920599 -9.918115 -9.912468 -9.911611 -9.911358 -9.910554 -9.908788 -9.901203 -9.900424 -9.900126 -9.899896 -9.899313 -9.898987 -9.898463 -9.896347 -9.896214 -9.890504 -0.951606 -0.791821 -0.784508 -0.768253 -0.730662 -0.704319 -0.693912 -0.690047 -0.670423 -0.665021 -0.662080 -0.618414 -0.599465 -0.570661 -0.555983 -0.541941 -0.537147 -0.522000 -0.509761 -0.495063 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 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 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 1.13254 0.85913 0.97592 0.87138 1.34369 0.98372 1.03689 0.45094 0.31352 0.24833 1.17425 0.81389 0.71266 0.71485 0.85285 0.85512 0.94108 0.05199 0.01341 0.16151 1.17425 0.81400 0.71957 0.70660 0.86127 0.90627 0.91524 0.09915 0.23502 0.21827 1.17440 0.81381 0.74880 0.45323 0.84914 0.82327 0.90471 -0.03343 0.08088 -0.16763 1.17441 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0.89912 0.81932 0.12985 0.02914 0.21415 1.17442 0.81416 0.75422 0.53917 0.86999 0.91822 0.81574 0.04449 0.14772 0.16838 1.17440 0.81398 0.75348 0.57081 0.93974 0.81075 0.85636 0.09773 0.18696 0.14264 1.17441 0.81400 0.75618 0.55863 0.91449 0.81205 0.87450 0.03247 0.20956 0.20316 1.17441 0.81410 0.75396 0.53216 0.91141 0.82344 0.87178 -0.03002 0.21090 0.18576 1.17441 0.81413 0.75518 0.53270 0.93569 0.81163 0.85837 0.09218 0.15618 0.09792 1.17445 0.81413 0.75950 0.53279 0.93878 0.80201 0.85094 0.12418 0.14950 0.07811 0.50869 0.23428 0.51226 0.24509 0.50574 0.22505 0.51561 0.23105 0.51624 0.24704 0.51919 0.24799 0.51718 0.25416 0.50967 0.25524 0.50806 0.25323 0.51199 0.25902 0.51638 0.25833 0.51625 0.25865 0.51647 0.25963 0.51655 0.26067 0.51612 0.25742 0.51750 0.24075 0.50957 0.21086 0.51542 0.25273 0.51520 0.25036 0.51524 0.25037 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 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 H H H H H H -0.216061 -0.291594 -0.649646 0.352824 0.445185 0.235996 0.143021 -0.386981 -0.376584 -0.415556 -0.408178 -0.845331 0.282045 -0.253339 -0.247220 -0.242959 -0.250899 -0.246514 -0.346832 -0.349463 -0.247890 -0.228393 -0.224382 0.257029 0.242651 0.269207 0.253344 0.236715 0.232822 0.228659 0.235087 0.238711 0.228988 0.225290 0.225099 0.223901 0.222783 0.226459 0.241757 0.279569 0.231847 0.234439 0.234392 0.00000 -5.60374128e-01 6.96646206e-01 -7.30680626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4243 1.7707 -1.8572 2.9348 -116.4361 -129.7584 -134.2275 -2.3584 6.7738 1.6217 10.3712 -2.9511 -7.4202 -2.3584 6.7738 1.6217 -119.6634 -28.6640 -12.0647 13.0449 34.9817 -1.1812 5.0874 13.4610 -16.0665 12.2915 -6548.7888 -3011.4485 -1226.8729 154.1692 50.7238 109.5778 -138.9706 112.4091 -231.6421 -1643.1654 -1349.4930 -704.3573 -174.8291 112.2838 80.3936 0 -924.3152108 3.499E-9 1.002E-5 7.7107512,-2.1940372,-5.5167139,-1.7534332,5.0361479,1.2056592 C01 [X(C22H20O1)] -0.5603741 0.6966462 -0.7306806 @ 0.000012528 -0.000003061 0.000020822 0.000011494 -0.000011279 0.000002341 -0.000031453 -0.000026732 0.000031171 0.000016849 -0.000004248 0.000023542 -0.000001574 0.000013590 -0.000014779 -0.000004648 -0.000005159 -0.000006929 -0.000009301 0.000006451 -0.000050782 -0.000008002 0.000004256 -0.000005777 -0.000000575 -0.000002857 0.000005183 -0.000006755 -0.000007122 0.000001622 0.000002164 0.000003196 -0.000000687 0.000010350 -0.000005433 -0.000020782 0.000033029 -0.000006062 0.000029530 -0.000004528 0.000006663 -0.000001585 0.000005295 -0.000007563 0.000003705 -0.000008006 -0.000004009 -0.000000687 -0.000007263 0.000003567 -0.000000842 0.000002736 0.000005292 -0.000006856 -0.000021612 0.000010724 -0.000013459 -0.000003979 0.000005976 -0.000003032 0.000016527 0.000006010 0.000010071 -0.000002269 0.000001205 -0.000004336 -0.000005441 0.000000721 0.000009792 0.000001630 0.000000293 -0.000002912 0.000011518 0.000005646 -0.000006234 0.000003386 0.000013576 -0.000002673 0.000001274 0.000002682 -0.000002820 -0.000002502 -0.000002857 -0.000004147 0.000000110 0.000003192 0.000002692 -0.000000927 -0.000002660 -0.000001984 -0.000003711 -0.000001329 0.000001127 -0.000001509 -0.000003084 0.000002870 0.000001806 -0.000003910 0.000004521 0.000001081 -0.000000855 -0.000001302 -0.000000480 -0.000000551 -0.000004401 -0.000001046 -0.000000954 -0.000004703 -0.000002377 0.000000975 -0.000000112 -0.000002542 -0.000000314 -0.000002173 -0.000000577 0.000000912 0.000005669 0.000000012 -0.000000721 -0.000000314 -0.000003954 0.000000733 0.000001863 0.000001733 0.000002684 0.000005304 0.000001506 0.000002417 0.000002482 280.23479999999984 AuxInfo=1/0/N:12,18,23,16,17,21,22,15,14,11,9,10,19,20,8,3,6,5,13,4,2,7,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.3,23.1/rA:43O1CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s1s3;s4;s5;s5;s6;s6;s7;s8;s11s14;s9;s10;s16s17;s13;s13;s19;s20;s21s22;s2;s3;s3;s8;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000231778 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23479999999984 0 1 AuxInfo=1/0/N:12,18,23,16,17,21,22,15,14,11,9,10,19,20,8,3,6,5,13,4,2,7,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.3,23.1/rA:43O1CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s1s3;s4;s5;s5;s6;s6;s7;s8;s11s14;s9;s10;s16s17;s13;s13;s19;s20;s21s22;s2;s3;s3;s8;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18233.inp" -scrdir="/scratch/" chk=000231778-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231778 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 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 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000301 0.000055 0.078251 0.026413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010991e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1736.3276710488 270 632 270 80 80 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 0 280.23479999999984 AuxInfo=1/0/N:12,18,23,16,17,21,22,15,14,11,9,10,19,20,8,3,6,5,13,4,2,7,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.3,23.1/rA:43O1CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s1s3;s4;s5;s5;s6;s6;s7;s8;s11s14;s9;s10;s16s17;s13;s13;s19;s20;s21s22;s2;s3;s3;s8;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855611 0.000000 2.433892 1.552502 0.000000 4.255042 1.538094 2.514735 0.000000 3.407722 1.537241 2.591387 2.563360 0.000000 4.788513 2.579580 3.363096 1.429520 3.808910 0.000000 1.266614 2.582661 1.535383 3.876689 3.258920 4.571724 0.000000 5.361066 2.560347 3.324683 1.417629 2.994066 2.456046 4.796392 0.000000 4.402345 2.538259 3.896734 3.107096 1.421016 4.148382 4.524489 3.419840 0.000000 3.673864 2.606534 2.968911 3.698854 1.416020 5.033591 3.323224 3.846768 2.431731 0.000000 6.184613 3.869247 4.566219 2.450395 4.952814 1.418521 5.878787 2.803300 5.148037 6.136864 0.000000 4.325036 3.019672 3.643343 2.580046 4.363486 1.521680 4.418889 3.867162 4.697373 5.605510 2.539119 0.000000 2.406703 3.951617 2.623769 5.134104 4.469943 5.849169 1.504510 5.865983 5.808913 4.136277 7.061366 5.735289 0.000000 6.639205 3.868908 4.546844 2.467340 4.372216 2.851677 6.058767 1.411412 4.596896 5.221885 2.440167 4.372863 7.077921 0.000000 6.991365 4.383372 5.061125 2.846661 5.192793 2.471701 6.522115 2.439792 5.347735 6.228488 1.412593 3.852270 7.608588 1.412532 0.000000 5.374810 3.851973 5.057057 4.434668 2.467324 5.516700 5.530074 4.487256 1.409513 2.818488 6.421694 6.090965 6.667855 5.577838 6.461566 0.000000 4.797841 3.899858 4.383170 4.871131 2.464463 6.214736 4.599682 4.822664 2.812322 1.415577 7.243613 6.821532 5.273457 6.105846 7.211561 2.439103 0.000000 5.549353 4.393798 5.260441 5.177199 2.857958 6.424433 5.568246 5.098976 2.447961 2.452530 7.373459 7.034651 6.446935 6.267669 7.320131 1.415739 1.411403 0.000000 3.701984 4.534840 3.032172 5.433863 5.095989 6.181808 2.569306 5.909695 6.508487 4.650873 7.211527 6.303213 1.421602 6.984006 7.575517 7.362198 5.783146 7.057576 0.000000 2.823063 5.060179 3.909475 6.367859 5.416673 7.030744 2.511170 7.175517 6.649031 4.980039 8.305217 6.719859 1.422487 8.428452 8.936458 7.374942 5.912542 7.058910 2.451275 0.000000 4.861914 5.937574 4.443502 6.825666 6.407658 7.556480 3.855667 7.226473 7.816862 5.800951 8.537570 7.648065 2.458071 8.250090 8.859085 8.574327 6.783959 8.126121 1.411702 2.825970 0.000000 4.229721 6.344700 5.080588 7.587556 6.660642 8.263878 3.815527 8.290206 7.929079 6.062106 9.478094 7.994472 2.458179 9.500934 10.045519 8.579132 6.887683 8.120382 2.828939 1.408075 2.450461 0.000000 5.075402 6.717454 5.298364 7.787142 7.090119 8.495910 4.343329 8.315080 8.448489 6.419587 9.583759 8.404582 2.839705 9.424944 10.013938 9.122994 7.280933 8.607919 2.448805 2.446326 1.414288 1.416577 0.000000 2.433029 1.107071 2.138735 2.164503 2.128055 2.676850 2.645265 3.429774 2.767935 3.268044 4.079540 2.550324 4.143156 4.615639 4.875374 4.098777 4.455663 4.795265 4.981544 5.050201 6.366232 6.417580 6.981957 0.000000 3.289480 2.198816 1.104697 2.885622 2.804243 3.943526 2.196179 3.219378 4.178827 2.784855 4.954116 4.523256 2.777894 4.412205 5.159017 5.178417 4.135225 5.167409 2.735294 4.147821 4.075500 5.128536 5.101731 3.065067 0.000000 2.969223 2.178411 1.110198 2.588765 3.519250 3.008251 2.136192 3.485814 4.702733 4.047811 4.095497 3.181484 3.016801 4.465163 4.719193 5.962679 5.463105 6.286923 3.213949 4.314040 4.572734 5.402311 5.510268 2.563959 1.763646 0.000000 5.412123 2.742476 3.396197 2.170786 2.664770 3.445130 4.774438 1.096390 3.174306 3.177874 3.899561 4.747164 5.720221 2.174406 3.432991 4.002687 4.005494 4.366154 5.713784 6.999830 6.970230 8.053813 8.043567 3.753606 3.025487 3.831348 0.000000 4.722868 2.706815 4.233913 2.907174 2.175688 3.626136 4.953446 3.384126 1.097030 3.425488 4.544297 4.103056 6.356020 4.368554 4.870824 2.173161 3.909334 3.440126 7.082965 7.223414 8.445370 8.558990 9.104791 2.687376 4.680367 4.838923 3.465784 0.000000 3.446112 2.848663 2.596314 3.986141 2.186671 5.288903 2.797812 4.154092 3.435104 1.095527 6.400506 5.816895 3.289097 5.512427 6.506850 3.913644 2.163873 3.432778 3.651923 4.192587 4.741758 5.163923 5.398705 3.571297 2.183655 3.666390 3.502381 4.344834 0.000000 6.801754 4.748330 5.383458 3.442081 5.907252 2.172360 6.586579 3.900375 6.046188 7.133554 1.097083 2.720082 7.760440 3.432637 2.173638 7.331275 8.256657 8.350223 7.938176 8.951952 9.236576 10.120431 10.250535 4.778175 5.864566 4.783804 4.996605 5.339053 7.384787 0.000000 3.633924 2.956793 3.121173 2.914294 4.423094 2.196216 3.676796 4.250879 5.035184 5.492103 3.300299 1.106459 4.880920 4.914712 4.532452 6.429726 6.798558 7.205970 5.466108 5.821207 6.761713 7.052232 7.463211 2.463947 4.081417 2.514207 5.015851 4.640961 5.515112 3.517574 0.000000 4.136063 3.043255 3.949427 2.926434 4.139457 2.188963 4.512415 4.251718 4.235485 5.448422 3.269283 1.106718 5.937211 4.899316 4.504072 5.566998 6.543353 6.601171 6.706484 6.781756 8.066891 8.128566 8.699377 2.277019 4.902622 3.758526 5.017963 3.543261 5.810081 3.474094 1.773391 0.000000 5.289486 4.107979 4.650699 3.486284 5.440673 2.172396 5.401296 4.628354 5.685174 6.697705 2.616145 1.103338 6.644538 4.854414 4.027983 7.059149 7.903587 8.067278 7.153442 7.600503 8.452349 8.834131 9.216320 3.641791 5.496135 4.043702 5.601664 4.987723 6.900566 2.328234 1.783039 1.783246 0.000000 7.514627 4.737761 5.344031 3.456418 5.014570 3.947484 6.859638 2.178298 5.185706 5.679071 3.437335 5.468682 7.776081 1.095834 2.181872 5.966881 6.401979 6.537051 7.557263 9.142912 8.749253 10.146845 9.974169 5.569532 5.025570 5.331762 2.504666 5.062698 5.963221 4.342725 5.992179 5.974774 5.928854 0.000000 8.064146 5.479213 6.113458 3.942558 6.257346 3.459821 7.579802 3.437365 6.341877 7.268001 2.179082 4.717982 8.623876 2.182870 1.095934 7.388907 8.201775 8.261970 8.513380 9.966409 9.753953 11.043012 10.950376 5.951136 6.165384 5.708546 4.344214 5.823597 7.542671 2.501946 5.427221 5.390707 4.695124 2.521558 0.000000 6.253096 4.711999 6.027369 5.120625 3.455484 6.050937 6.512820 5.143755 2.173831 3.914461 6.842408 6.594193 7.703509 6.070049 6.863768 1.096010 3.434861 2.181711 8.433494 8.375237 9.658544 9.601564 10.189920 4.837471 6.203588 6.872181 4.753337 2.498561 5.009635 7.682877 7.061452 5.973091 7.477920 6.415694 7.712799 0.000000 5.350151 4.780950 4.998649 5.784017 3.451407 7.155245 5.060667 5.659265 3.908382 2.176971 8.174829 7.763746 5.446296 6.917117 8.086276 3.435439 1.096103 2.177573 5.842168 5.958408 6.654745 6.749604 7.069699 5.369176 4.601177 6.086635 4.758445 5.005402 2.479563 9.204444 7.651091 7.531747 8.855172 7.124986 9.059566 4.345416 0.000000 6.516885 5.489460 6.327472 6.237010 3.953762 7.475043 6.568370 6.072520 3.442530 3.447082 8.375849 8.092921 7.359117 7.167057 8.254833 2.184890 2.181087 1.095806 7.954334 7.873722 8.940219 8.861239 9.356427 5.865554 6.185169 7.366279 5.290871 4.346742 4.335531 9.350322 8.286475 7.618832 9.111634 7.336929 9.152933 2.518678 2.514073 0.000000 4.061007 4.168485 2.672575 4.806413 4.828941 5.567424 2.810388 5.125517 6.240256 4.498444 6.463898 5.898573 2.190722 6.094368 6.705247 7.158763 5.702683 6.935951 1.094939 3.449777 2.167467 3.923769 3.434864 4.788109 2.136580 2.717867 4.961194 6.764700 3.549200 7.223160 5.156193 6.424038 6.722148 6.617583 7.598925 8.219643 5.847280 7.870082 0.000000 2.457950 5.085692 4.197218 6.489990 5.368578 7.093516 2.670365 7.422081 6.452473 5.046149 8.440403 6.623617 2.164418 8.717647 9.173196 7.139115 5.897649 6.899915 3.432632 1.095097 3.920750 2.188916 3.448871 4.866352 4.637713 4.663988 7.285710 6.976712 4.450869 9.048262 5.765694 6.518480 7.503616 9.492533 10.229654 8.070094 6.022093 7.689082 4.341984 0.000000 5.831882 6.580886 5.077292 7.296724 7.066116 8.023156 4.741857 7.538481 8.484656 6.435808 8.871497 8.243058 3.449365 8.439874 9.069578 9.235103 7.393529 8.756521 2.175900 3.921379 1.095420 3.443355 2.179150 7.117518 4.548789 5.108334 7.263358 9.114682 5.358970 9.571171 7.388385 8.761395 9.001058 8.840171 9.890484 10.325551 7.214550 9.552566 2.491201 5.016130 0.000000 4.880534 7.223931 6.045815 8.528662 7.468975 9.178980 4.684474 9.280034 8.666666 6.847995 10.430706 8.808903 3.449881 10.518478 11.048883 9.241552 7.559435 8.744888 3.924363 2.173807 3.442995 1.095427 2.181205 7.199582 6.155384 6.387130 9.035218 9.300569 6.009884 11.045649 7.857728 8.863646 9.631921 11.180832 12.058927 10.229403 7.366276 9.418497 5.019184 2.527469 4.348369 0.000000 6.146532 7.798720 6.368606 8.841734 8.140139 9.546970 5.439047 9.319121 9.497456 7.403540 10.600115 9.461504 3.935504 10.396095 10.997428 10.123604 8.187394 9.536520 3.441125 3.439119 2.179692 2.182610 1.095800 8.077561 6.115568 6.548352 9.018793 10.178488 6.365528 11.255931 8.504113 9.777436 10.247075 10.901328 11.907597 11.193739 7.881301 10.233147 4.336834 4.358097 2.509757 2.513348 0.000000 C22H20O 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 0 280.23479999999984 AuxInfo=1/0/N:12,18,23,16,17,21,22,15,14,11,9,10,19,20,8,3,6,5,13,4,2,7,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.3,23.1/rA:43O1CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s1s3;s4;s5;s5;s6;s6;s7;s8;s11s14;s9;s10;s16s17;s13;s13;s19;s20;s21s22;s2;s3;s3;s8;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3402620 0.1654260 0.1319299 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= 15931 NPrTT= 81546 LenC2= 13893 LenP2D= 43741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.24D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 262 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.952822588609 -924.077021968647 -0.124199380037 -924.170344947856 -0.093322979210 -923.422077306532 0.748267641325 -924.244997033386 -0.822919726854 -924.310898400867 -0.065901367481 -924.314292844596 -0.003394443729 -924.314922855648 -0.000630011052 -924.314960725009 -0.000037869361 -924.315141382491 -0.000180657482 -924.315147892203 -0.000006509712 -924.315142718265 0.000005173938 -924.315152234244 -0.000009515979 -924.315152650157 -0.000000415912 -924.315152658244 -0.000000008088 -924.315152658323 -0.000000000079 -924.315152658415 -0.000000000092 -924.315152658432 -0.000000000016 -924.315152658 18 9.193883358280e+02 -5.620160830196e+03 2.040129670661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.99D+02 1.09D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.14D+02 1.51D+00. 129 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 3.99D-01 5.96D-02. 129 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.25D-04 8.66D-04. 86 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 4.00D-08 2.26D-05. 8 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 3.25D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.14D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 613 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.902 17.074 218.982 -9.036 2.008 197.073 482.263 37.715 383.786 -36.264 10.082 430.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6991.200S 2017-12-21T02:07:58.000+01:00 -18.75622 -9.99223 -9.92785 -9.92573 -9.92529 -9.92263 -9.92059 -9.91810 -9.91246 -9.91160 -9.91135 -9.91056 -9.90879 -9.90120 -9.90042 -9.90012 -9.89989 -9.89931 -9.89897 -9.89845 -9.89635 -9.89620 -9.89051 -0.95159 -0.79181 -0.78450 -0.76825 -0.73065 -0.70431 -0.69392 -0.69004 -0.67042 -0.66502 -0.66208 -0.61841 -0.59946 -0.57066 -0.55598 -0.54194 -0.53715 -0.52200 -0.50976 -0.49506 -0.46815 -0.45854 -0.44650 -0.42934 -0.42036 -0.41431 -0.40797 -0.40343 -0.39792 -0.39294 -0.38757 -0.38390 -0.37300 -0.36878 -0.36448 -0.36122 -0.35624 -0.35115 -0.33917 -0.33674 -0.32698 -0.32351 -0.31578 -0.31265 -0.30985 -0.30563 -0.29906 -0.28988 -0.28695 -0.28124 -0.24330 -0.23970 -0.22469 -0.21964 -0.21312 -0.20955 -0.20050 -0.09986 -0.05223 -0.03638 -0.03547 -0.03004 -0.02426 -0.01194 0.07247 0.07798 0.08951 0.09452 0.09592 0.09751 0.10453 0.11089 0.11928 0.12392 0.12882 0.13261 0.13482 0.13732 0.14093 0.14375 0.14665 0.14748 0.15306 0.15443 0.16179 0.17215 0.17981 0.18135 0.19071 0.19382 0.20347 0.20842 0.21115 0.21674 0.22125 0.22654 0.23665 0.23982 0.24888 0.25404 0.26284 0.26903 0.27066 0.27664 0.28309 0.28473 0.28729 0.29343 0.29814 0.30568 0.31250 0.31546 0.32071 0.32516 0.32824 0.33806 0.34314 0.34737 0.35308 0.35668 0.35906 0.36430 0.36960 0.37406 0.37640 0.37718 0.38080 0.38445 0.38621 0.38865 0.39484 0.39710 0.40570 0.41006 0.41250 0.41531 0.41781 0.42137 0.43411 0.43471 0.43992 0.44587 0.44940 0.45248 0.46440 0.46955 0.48129 0.48365 0.48974 0.50115 0.50814 0.52020 0.52074 0.54494 0.55311 0.55903 0.57029 0.57858 0.59091 0.59517 0.60150 0.60848 0.61691 0.62030 0.62907 0.63666 0.64154 0.65653 0.65947 0.67430 0.69427 0.70830 0.71872 0.73602 0.74423 0.76311 0.77714 0.79688 0.81313 0.82543 0.86064 0.87936 0.89271 0.90491 0.90994 0.91961 0.92986 0.94137 0.94301 0.95696 0.96977 0.97118 0.98200 0.99158 0.99740 1.01503 1.03387 1.04796 1.05144 1.08675 1.09625 1.11850 1.11996 1.13563 1.14074 1.15141 1.16874 1.19029 1.19404 1.21423 1.22373 1.24534 1.26533 1.29480 1.31301 1.34231 1.35176 1.37717 1.41425 1.46986 1.48937 1.51387 1.56185 1.72000 22.28318 22.34357 22.39770 22.49534 22.54045 22.55082 22.56437 22.58173 22.58849 22.59139 22.63427 22.65047 22.66258 22.67195 22.67925 22.69247 22.69936 22.71916 22.74878 22.76314 22.79019 22.80285 41.56061 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 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 H H H H H H -0.216115 -0.291491 -0.649607 0.352664 0.445143 0.236041 0.143115 -0.386786 -0.376683 -0.415348 -0.408336 -0.845407 0.282099 -0.253341 -0.247238 -0.242932 -0.250860 -0.246529 -0.346917 -0.349267 -0.247832 -0.228376 -0.224451 0.257026 0.242621 0.269166 0.253347 0.236690 0.232784 0.228664 0.235109 0.238722 0.229010 0.225272 0.225078 0.223887 0.222771 0.226479 0.241732 0.279464 0.231799 0.234427 0.234409 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 O C C C C C C C C C C C C C C C C C C C C C C -0.216115 -0.034465 -0.137820 0.352664 0.445143 0.236041 0.143115 -0.133439 -0.139993 -0.182565 -0.179672 -0.142567 0.282099 -0.028070 -0.022160 -0.019044 -0.028089 -0.020051 -0.105186 -0.069803 -0.016033 0.006051 0.009959 0.00000 5.84495855e-01 -4.78797339e-01 -8.72867080e-01 2.82901626e+02 1.70736902e+01 2.18981793e+02 -9.03593963e+00 2.00802655e+00 1.97072746e+02 -12.9050 -7.7549 -0.0005 0.0004 0.0005 1.7032 6.9609 13.7451 27.6795 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 6.0659 13.0806 27.6048 38.6317 50.4131 62.0316 68.0764 134.3669 148.4554 157.8067 178.5033 184.3549 218.0444 229.2455 260.8412 276.5535 323.8306 399.3861 402.1413 404.6421 416.0597 425.1787 448.7122 463.1354 487.4930 528.3436 555.7289 573.3499 601.5476 613.2773 615.9533 623.0176 654.3922 696.5324 702.0270 725.9619 739.1888 754.3789 762.8447 776.8125 783.0124 813.6867 851.0374 858.9738 862.3050 878.9105 918.6003 935.7555 950.6660 962.8577 975.7618 976.5349 986.2880 988.8608 989.5681 990.9087 991.2541 993.4024 1011.0922 1025.3069 1029.0209 1039.8392 1047.7969 1060.4985 1086.5022 1089.5458 1103.3221 1167.1677 1172.6969 1173.4278 1173.5292 1182.3931 1189.1131 1196.1170 1201.6231 1213.8515 1236.8180 1255.3605 1290.8193 1308.8781 1315.4102 1326.7421 1351.6181 1372.5995 1383.3137 1387.0862 1401.7990 1431.0281 1434.1458 1435.7933 1444.3155 1472.5265 1476.0569 1479.0411 1483.4866 1486.4073 1567.4323 1583.4469 1591.8808 1596.5677 1611.2041 1612.4316 1614.9750 2973.3275 2975.6511 3008.5291 3046.9428 3047.6722 3080.5764 3114.8520 3116.9573 3122.0601 3122.6092 3129.5383 3135.6256 3137.1230 3139.2553 3145.1642 3150.4541 3157.7387 3159.8845 3161.9807 3170.1971 5.5937 3.9586 3.8555 3.8811 4.6180 4.6334 6.9475 4.0958 4.9742 1.1593 3.4240 3.9418 4.3151 3.1129 3.9480 3.8891 4.5638 2.8180 2.8157 2.9229 3.3023 4.7006 3.4956 3.6453 3.8589 4.6378 3.0398 3.4032 4.2108 6.4102 6.0032 4.7343 5.9867 1.8178 1.9201 2.8561 2.1987 2.2576 1.6039 2.2647 3.0191 3.4398 1.2514 1.2496 2.6512 1.4378 1.4973 1.5749 1.4747 2.1397 1.4046 3.9036 1.6422 1.4326 4.2519 3.0155 1.8652 1.3159 1.3525 2.2532 2.2050 1.5857 2.1736 2.6002 1.6143 1.8585 1.9128 1.2629 1.0599 1.0832 1.0754 1.7509 1.1572 1.1214 2.2415 2.2012 2.3450 1.9266 1.4713 1.4382 1.5238 1.4094 1.4147 5.4924 5.3448 9.0508 1.2536 2.0719 1.9859 2.1142 1.2026 1.0953 1.5346 2.0916 1.5649 2.2406 7.1298 6.3258 5.9791 6.6910 6.3259 6.2151 6.0750 1.0387 1.0640 1.0814 1.0937 1.0961 1.0985 1.0855 1.0855 1.0886 1.0864 1.0851 1.0915 1.0936 1.0880 1.0957 1.0925 1.1007 1.0960 1.1015 1.1012 0.0001 0.0004 0.0017 0.0034 0.0069 0.0105 0.0190 0.0436 0.0646 0.0170 0.0643 0.0789 0.1209 0.0964 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