Gaussian 09 GINC-KIMIK2019 CBGUSER 000213501 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.23689999999976 0 1 AuxInfo=1/0/N:19,24,25,17,18,20,22,21,23,11,12,13,15,14,16,8,9,10,5,6,7,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:41O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s3;s4;s8;s8;s9;s10;s9;s10;s11;s12;s17s18;s13;s14;s15;s16;s20s22;s21s23;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14040.inp" -scrdir="/scratch/" chk=000213501.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213501 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 5 5 5 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 6 7 4 6 9 7 10 6 7 8 26 11 12 13 15 14 16 17 27 18 28 20 29 21 30 22 31 23 32 19 33 19 34 35 24 36 25 37 24 38 25 39 40 41 1.1991 1.1996 1.4337 1.4532 1.4538 1.4505 1.4535 1.5299 1.529 1.5058 1.1233 1.4037 1.4015 1.4076 1.4038 1.4075 1.4039 1.3966 1.0897 1.3984 1.0887 1.3954 1.0926 1.3955 1.0923 1.3971 1.0901 1.3969 1.0903 1.3992 1.0896 1.3979 1.0895 1.0889 1.3992 1.0902 1.3991 1.0901 1.398 1.0899 1.3981 1.0899 1.0881 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 7 6 6 6 7 7 8 1 1 3 2 2 4 5 5 11 3 3 13 4 4 14 8 8 17 8 8 18 9 9 20 10 10 21 9 9 22 10 10 23 11 11 19 12 12 19 17 17 18 13 13 24 14 14 25 15 15 24 16 16 25 20 20 22 21 21 23 3 3 3 4 4 4 5 5 5 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 25 25 25 6 9 9 7 10 10 7 8 26 8 26 26 3 5 5 4 5 5 11 12 12 13 15 15 14 16 16 17 27 27 18 28 28 20 29 29 21 30 30 22 31 31 23 32 32 19 33 33 19 34 34 18 35 35 24 36 36 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 109.6321 116.968 120.2768 109.882 116.9372 120.7239 104.7454 111.1705 109.3024 112.4317 108.4972 110.4925 123.0783 129.102 107.6247 123.3138 129.1391 107.4887 120.1112 119.7237 120.1647 116.5441 122.5949 120.8351 116.5872 122.5443 120.8441 119.7326 120.4236 119.8437 119.6971 120.5622 119.7406 119.0811 120.492 120.4207 119.0731 120.5211 120.3981 119.0882 121.0119 119.8994 119.0847 120.9853 119.93 120.2259 119.7838 119.9903 120.2604 119.7217 120.0179 119.9194 120.0163 120.0643 120.5516 119.4703 119.9781 120.5514 119.4666 119.982 120.578 119.4521 119.9697 120.576 119.4535 119.9702 119.8622 120.0395 120.0982 119.8665 120.0441 120.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 4 4 9 9 4 4 6 6 3 3 10 10 3 3 7 7 7 7 8 8 26 26 6 6 8 8 26 26 6 6 7 7 26 26 5 5 12 12 5 5 11 11 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 8 8 27 27 8 8 28 28 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 7 10 7 10 1 5 1 5 13 15 13 15 2 5 2 5 14 16 14 16 1 3 1 3 1 3 2 4 2 4 2 4 11 12 11 12 11 12 17 27 17 27 18 28 18 28 20 29 20 29 22 31 22 31 21 30 21 30 23 32 23 32 19 33 19 33 19 34 19 34 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 18 35 18 35 17 35 17 35 22 40 22 40 23 41 23 41 20 40 20 40 21 41 21 41 7.9333 150.4157 149.3873 -68.1303 -179.8697 -4.5277 40.1538 -144.5043 168.9301 -9.2281 -53.8838 127.9581 174.5709 -7.9828 33.7376 -148.816 168.3947 -9.8192 -53.381 128.4051 174.6376 -0.3319 -63.6898 121.3407 58.5475 -116.422 -177.7902 4.9613 61.3683 -115.8802 -61.144 121.6076 -63.3235 116.4281 53.7521 -126.4963 175.1315 -5.1169 179.8242 -0.3028 0.0737 179.9467 -179.8148 0.0916 -0.0633 179.8431 -177.864 3.0364 0.3288 -178.7708 177.3885 -2.3563 -0.6925 179.5627 -177.8848 3.1234 0.3616 -178.6303 177.4147 -2.4757 -0.725 179.3846 -0.041 179.9664 -179.9148 0.0927 0.0204 179.9987 -179.8868 0.0915 0.2162 -179.795 179.3165 -0.6948 0.2188 -179.7685 179.2119 -0.7753 0.5173 -179.6518 -179.735 0.0959 0.5141 -179.6918 -179.5943 0.1998 -0.0017 -179.9952 179.9908 -0.0027 0.0122 -179.9943 -179.9661 0.0274 -0.3891 179.7366 179.6222 -0.2521 -0.4268 179.7424 179.5604 -0.2704 0.0164 179.8906 -179.8136 0.0606 0.0544 179.8851 -179.7387 0.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14515 LenP2D= 45946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.57D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00243 0.00557 0.00719 0.01077 0.01259 0.01596 0.01741 0.01757 0.01867 0.01970 0.02027 0.02043 0.02071 0.02074 0.02082 0.02093 0.02105 0.02107 0.02107 0.02109 0.02113 0.02114 0.02119 0.02121 0.02123 0.02125 0.02128 0.02130 0.02133 0.02137 0.02177 0.02202 0.02235 0.02531 0.03129 0.05080 0.05868 0.06900 0.14480 0.15892 0.15953 0.15976 0.15989 0.15993 0.15999 0.16000 0.16001 0.16003 0.16004 0.16010 0.16018 0.16071 0.16081 0.16293 0.20481 0.21189 0.21858 0.21947 0.22007 0.22022 0.22081 0.22198 0.23220 0.23409 0.23552 0.23743 0.24419 0.24629 0.24946 0.25430 0.26266 0.28177 0.30542 0.31497 0.31840 0.32121 0.34159 0.34520 0.34784 0.34798 0.34806 0.34820 0.34823 0.34861 0.34865 0.34926 0.34940 0.34989 0.35029 0.35089 0.35159 0.35830 0.35950 0.37374 0.37980 0.40801 0.41560 0.41780 0.41810 0.41905 0.42127 0.43185 0.44933 0.45220 0.45268 0.45451 0.45677 0.45908 0.45923 0.45954 0.46125 0.46269 0.46415 0.50667 0.81649 1.04578 RFO step: Lambda=-5.92603242D-09. 1 2 0.00110677 0.00000078 0.00000046 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.37169 2.37428 2.73236 2.67139 2.72109 2.67586 2.72237 2.91337 2.89412 2.90659 2.09545 2.67554 2.68040 2.67762 2.67823 2.67739 2.67812 2.67197 2.06776 2.66708 2.06887 2.66714 2.06351 2.66702 2.06354 2.66514 2.06658 2.66555 2.06655 2.66945 2.07068 2.67283 2.07041 2.07065 2.67175 2.06978 2.67175 2.06972 2.67242 2.06988 2.67221 2.06987 2.06953 2.06953 1.92558 2.10460 2.17838 1.92589 2.09936 2.17050 1.82352 1.96229 1.89351 2.02907 1.86339 1.88608 2.17693 2.23246 1.87269 2.17154 2.23327 1.87613 2.12724 2.07172 2.08417 2.07226 2.10551 2.10515 2.07056 2.10824 2.10416 2.09647 2.09820 2.08819 2.09907 2.08807 2.09573 2.08118 2.09256 2.10922 2.08217 2.09336 2.10746 2.08357 2.09934 2.10027 2.08405 2.09976 2.09937 2.10140 2.08619 2.09558 2.09912 2.08733 2.09674 2.08611 2.09841 2.09867 2.10592 2.08070 2.09654 2.10559 2.08102 2.09655 2.10412 2.08243 2.09661 2.10410 2.08239 2.09668 2.08631 2.09884 2.09804 2.08619 2.09896 2.09804 -0.02937 2.69355 2.72547 -0.83479 3.13643 0.04195 0.40144 -2.69303 2.72946 -0.43701 -0.85750 2.25921 3.07787 0.00331 0.37554 -2.69901 2.73662 -0.42800 -0.88495 2.23361 -3.13070 -0.03819 -0.91526 2.17725 1.16965 -2.02102 -3.05043 0.02103 1.05933 -2.15240 -1.04631 2.02514 -2.12193 1.03075 -0.02146 3.13123 2.07201 -1.05849 -3.13814 -0.02404 -0.00772 3.10638 3.13815 -0.03063 0.00737 3.12178 3.11026 -0.00895 -0.00646 -3.12567 -3.12291 0.01499 -0.00667 3.13123 3.11018 -0.00998 -0.00844 -3.12860 -3.12262 0.01706 -0.00450 3.13518 0.00351 3.13857 -3.11075 0.02430 -0.00279 3.13816 -3.11707 0.02387 0.01498 -3.13230 3.13397 -0.01331 0.01541 -3.13197 3.13539 -0.01199 0.01150 -3.13713 -3.12639 0.00816 0.01069 -3.13682 -3.12899 0.00669 0.00113 3.13942 -3.13389 0.00440 -0.00149 -3.13978 3.14075 0.00246 -0.01026 3.13170 3.13707 -0.00415 -0.00935 3.13151 3.13808 -0.00424 -0.00315 3.13807 -3.13764 0.00358 -0.00386 3.13846 -3.13948 0.00284 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00025 0.00021 0.00029 0.00025 0.00028 0.00024 -0.00006 0.00002 -0.00002 0.00006 0.00005 -0.00002 0.00001 -0.00006 0.00008 0.00005 0.00002 -0.00001 -0.00006 -0.00006 -0.00001 0.00000 -0.00007 -0.00005 0.00005 0.00007 0.00006 0.00008 -0.00006 -0.00004 0.00004 0.00004 -0.00004 -0.00004 -0.00002 0.00003 0.00005 0.00010 -0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00010 -0.00005 -0.00010 0.00005 0.00009 0.00000 0.00004 0.00002 0.00003 0.00000 0.00000 -0.00005 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00003 0.00003 0.00006 -0.00003 -0.00010 -0.00002 -0.00006 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00005 0.00000 -0.00004 -0.00009 0.00001 -0.00009 -0.00002 0.00008 0.00001 0.00002 0.00009 -0.00007 -0.00002 -0.00002 0.00002 -0.00001 0.00011 -0.00013 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00013 -0.00044 -0.00005 -0.00036 -0.00003 0.00001 -0.00010 -0.00005 0.00023 0.00031 0.00032 0.00040 0.00016 0.00019 0.00047 0.00050 0.00036 0.00028 0.00003 -0.00005 0.00014 0.00010 0.00019 0.00014 0.00014 0.00009 -0.00014 -0.00018 -0.00008 -0.00011 -0.00016 -0.00019 0.00159 0.00128 0.00158 0.00128 0.00166 0.00136 -0.00023 -0.00023 0.00008 0.00007 0.00020 0.00011 -0.00010 -0.00019 0.00008 0.00008 0.00000 0.00000 -0.00005 -0.00008 0.00003 0.00000 -0.00006 -0.00002 0.00002 0.00006 0.00005 0.00006 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00005 0.00012 0.00014 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00009 -0.00004 -0.00007 0.00005 0.00007 0.00003 0.00005 0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 2.37166 2.37426 2.73233 2.67137 2.72109 2.67590 2.72240 2.91343 2.89409 2.90649 2.09543 2.67548 2.68043 2.67762 2.67824 2.67738 2.67812 2.67200 2.06776 2.66705 2.06887 2.66714 2.06351 2.66702 2.06354 2.66514 2.06657 2.66554 2.06655 2.66942 2.07068 2.67286 2.07040 2.07065 2.67175 2.06978 2.67174 2.06972 2.67242 2.06988 2.67221 2.06987 2.06952 2.06953 1.92560 2.10455 2.17844 1.92590 2.09932 2.17041 1.82353 1.96219 1.89349 2.02915 1.86340 1.88609 2.17702 2.23239 1.87267 2.17153 2.23329 1.87612 2.12736 2.07159 2.08419 2.07229 2.10550 2.10513 2.07056 2.10822 2.10417 2.09646 2.09824 2.08816 2.09908 2.08803 2.09575 2.08118 2.09258 2.10921 2.08216 2.09336 2.10747 2.08358 2.09937 2.10023 2.08405 2.09977 2.09937 2.10140 2.08618 2.09558 2.09909 2.08736 2.09673 2.08613 2.09839 2.09866 2.10594 2.08068 2.09655 2.10559 2.08102 2.09656 2.10413 2.08241 2.09662 2.10410 2.08239 2.09668 2.08629 2.09885 2.09804 2.08620 2.09896 2.09803 -0.02950 2.69311 2.72542 -0.83515 3.13640 0.04197 0.40134 -2.69308 2.72969 -0.43670 -0.85719 2.25961 3.07803 0.00350 0.37601 -2.69851 2.73698 -0.42772 -0.88492 2.23356 -3.13056 -0.03809 -0.91508 2.17739 1.16979 -2.02093 -3.05057 0.02085 1.05925 -2.15251 -1.04647 2.02495 -2.12035 1.03203 -0.01988 3.13251 2.07367 -1.05713 -3.13837 -0.02427 -0.00764 3.10645 3.13835 -0.03052 0.00728 3.12159 3.11034 -0.00888 -0.00646 -3.12568 -3.12297 0.01491 -0.00664 3.13123 3.11011 -0.01000 -0.00843 -3.12854 -3.12257 0.01712 -0.00453 3.13516 0.00351 3.13855 -3.11075 0.02429 -0.00275 3.13821 -3.11695 0.02402 0.01495 -3.13232 3.13395 -0.01332 0.01543 -3.13196 3.13536 -0.01203 0.01147 -3.13715 -3.12640 0.00816 0.01070 -3.13681 -3.12899 0.00668 0.00107 3.13934 -3.13393 0.00434 -0.00144 -3.13971 3.14078 0.00251 -0.01024 3.13172 3.13708 -0.00415 -0.00939 3.13150 3.13805 -0.00424 -0.00315 3.13809 -3.13765 0.00358 -0.00384 3.13846 -3.13946 0.00284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.005975 0.001107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.394925e-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 1 2 3 3 3 4 4 5 5 5 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 6 7 4 6 9 7 10 6 7 8 26 11 12 13 15 14 16 17 27 18 28 20 29 21 30 22 31 23 32 19 33 19 34 35 24 36 25 37 24 38 25 39 40 41 1.255 1.2564 1.4459 1.4136 1.4399 1.416 1.4406 1.5417 1.5315 1.5381 1.1089 1.4158 1.4184 1.4169 1.4173 1.4168 1.4172 1.4139 1.0942 1.4114 1.0948 1.4114 1.092 1.4113 1.092 1.4103 1.0936 1.4105 1.0936 1.4126 1.0958 1.4144 1.0956 1.0957 1.4138 1.0953 1.4138 1.0952 1.4142 1.0953 1.4141 1.0953 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 3 3 7 6 6 6 7 7 8 1 1 3 2 2 4 5 5 11 3 3 13 4 4 14 8 8 17 8 8 18 9 9 20 10 10 21 9 9 22 10 10 23 11 11 19 12 12 19 17 17 18 13 13 24 14 14 25 15 15 24 16 16 25 20 20 22 21 21 23 3 3 3 4 4 4 5 5 5 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 25 25 25 6 9 9 7 10 10 7 8 26 8 26 26 3 5 5 4 5 5 11 12 12 13 15 15 14 16 16 17 27 27 18 28 28 20 29 29 21 30 30 22 31 31 23 32 32 19 33 33 19 34 34 18 35 35 24 36 36 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 110.3275 120.5844 124.8122 110.3456 120.2843 124.3603 104.4798 112.4308 108.4903 116.257 106.7647 108.0642 124.7288 127.9105 107.2975 124.4203 127.957 107.4942 121.882 118.7006 119.4144 118.7317 120.6367 120.616 118.6341 120.7934 120.5592 120.1191 120.218 119.6442 120.2679 119.6374 120.0763 119.2429 119.8951 120.8494 119.2993 119.9405 120.7486 119.3798 120.2835 120.3364 119.4074 120.3076 120.2849 120.4012 119.5296 120.0681 120.2707 119.5952 120.1341 119.5252 120.2298 120.2447 120.6605 119.2155 120.1232 120.6415 119.2339 120.1237 120.5574 119.3143 120.1271 120.5558 119.3123 120.131 119.5366 120.2547 120.2087 119.5302 120.2613 120.2086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 6 6 9 9 4 4 9 9 4 4 6 6 3 3 10 10 3 3 7 7 7 7 8 8 26 26 6 6 8 8 26 26 6 6 7 7 26 26 5 5 12 12 5 5 11 11 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 8 8 27 27 8 8 28 28 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 7 10 7 10 1 5 1 5 13 15 13 15 2 5 2 5 14 16 14 16 1 3 1 3 1 3 2 4 2 4 2 4 11 12 11 12 11 12 17 27 17 27 18 28 18 28 20 29 20 29 22 31 22 31 21 30 21 30 23 32 23 32 19 33 19 33 19 34 19 34 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 18 35 18 35 17 35 17 35 22 40 22 40 23 41 23 41 20 40 20 40 21 41 21 -1.6826 154.3292 156.158 -47.8302 179.7042 2.4038 23.0009 -154.2995 156.3867 -25.0387 -49.1313 129.4433 176.3488 0.1897 21.517 -154.6422 156.7968 -24.5227 -50.7039 127.9766 -179.3759 -2.1882 -52.4407 124.7471 67.0161 -115.7962 -174.7765 1.2048 60.6951 -123.3236 -59.9493 116.032 -121.5779 59.0578 -1.2293 179.4063 118.7174 -60.6469 -179.8025 -1.3773 -0.4425 177.9827 179.8029 -1.7549 0.4225 178.8648 178.2045 -0.513 -0.3704 -179.0879 -178.9297 0.8587 -0.3821 179.4063 178.1999 -0.5719 -0.4838 -179.2555 -178.9131 0.9773 -0.258 179.6323 0.2011 179.8265 -178.2331 1.3923 -0.1597 179.8032 -178.595 1.3679 0.8583 -179.4677 179.5633 -0.7627 0.8831 -179.4484 179.6447 -0.6868 0.6591 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.23689999999976 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2.825192 1.411358 6.987576 7.971645 7.183683 8.310675 2.442387 0.000000 5.297137 5.560310 6.138141 6.202484 4.376961 5.156861 5.258956 2.839278 6.996610 7.555266 2.452806 2.450508 7.693920 7.936831 7.446936 8.673229 1.412613 1.414400 0.000000 4.252517 7.235858 3.748540 4.923505 5.900615 4.447034 6.072322 6.700195 2.440004 5.247510 7.478886 7.033194 1.411389 6.425016 2.828235 4.839439 8.444481 8.052306 8.708692 0.000000 7.225061 4.239041 4.921558 3.748657 5.893671 6.064968 4.445712 6.965195 5.250849 2.440548 6.903887 8.293468 6.423131 1.411324 4.853555 2.828058 8.179390 9.378338 9.333472 7.131716 0.000000 5.196946 6.545961 3.764610 4.343024 5.934429 4.862898 5.603617 6.615746 2.441081 4.389389 6.953571 7.320395 2.830809 5.143089 1.410332 4.338781 7.907957 8.230995 8.502681 2.443397 5.761195 0.000000 6.509326 5.163204 4.339428 3.766878 5.930223 5.584950 4.854876 7.291498 4.384220 2.441558 7.679907 8.399153 5.130348 2.830169 4.342446 1.410546 9.051827 9.666744 9.962798 5.747176 2.443215 5.049385 0.000000 5.211222 7.475253 4.264302 5.168302 6.491065 5.185732 6.413063 7.206295 2.824695 5.302051 7.751803 7.697064 2.454815 6.254962 2.452946 4.989709 8.678497 8.628951 9.086886 1.413831 6.848563 1.414186 5.713736 0.000000 7.449952 5.184027 5.165600 4.265627 6.485054 6.399324 5.180195 7.726781 5.301667 2.825378 7.875591 8.964254 6.247858 2.454523 4.999973 2.453013 9.207317 10.150856 10.264666 6.841933 1.413827 5.722471 1.414072 6.611553 0.000000 2.893564 2.818027 3.084812 3.065048 1.108863 2.165804 2.134187 2.157092 4.482182 4.233490 3.269591 2.818314 5.137765 5.072119 5.482544 4.936874 4.468346 4.149150 4.826090 6.532320 6.317373 6.806074 6.215470 7.262177 6.817991 0.000000 4.867063 2.491493 4.259491 3.592923 2.802339 3.950911 2.578154 2.182042 5.289310 4.656536 1.094212 3.442104 6.456480 4.693463 5.465176 5.980901 2.174175 3.919077 3.440068 7.562399 6.040596 6.747679 7.081066 7.698613 7.114605 3.529611 0.000000 2.552477 5.066416 4.306201 4.921862 2.727791 2.914324 4.241584 2.178597 5.258173 6.322382 3.438470 1.094800 5.516111 7.238458 6.285709 6.994793 3.916642 2.176979 3.442173 6.711465 8.587489 7.359055 8.386500 7.551427 9.102879 2.757984 4.347095 0.000000 2.504160 6.131941 2.672141 4.058048 4.405566 2.890743 4.908357 5.362815 2.177709 4.702921 6.431572 5.565356 1.091964 6.074877 3.448353 4.374853 7.482547 6.752944 7.628296 2.182886 6.973709 3.922693 5.564196 3.447712 6.765315 4.783843 6.656722 5.041033 0.000000 6.144441 2.529171 4.058362 2.671224 4.400209 4.913001 2.900809 5.161662 4.710543 2.178101 4.861286 6.556645 6.079683 1.091979 4.390045 3.448053 6.071360 7.494392 7.292235 6.980854 2.181774 5.579969 3.922091 6.777037 3.446835 4.991084 3.925090 7.044018 6.588858 0.000000 4.704418 4.556089 2.718571 2.638129 4.487569 3.905664 3.795782 5.168191 2.183510 2.741925 5.272689 6.182513 3.452500 3.262179 1.093587 3.334713 6.343750 7.115768 7.191065 3.921766 4.167493 2.177831 4.214704 3.444363 4.578299 5.425266 4.849906 6.446636 4.350536 3.492173 0.000000 4.507983 4.673186 2.633160 2.722497 4.488235 3.772440 3.897821 5.913465 2.726782 2.183702 6.621375 6.795971 3.239564 3.452008 3.324927 1.093571 7.982213 8.125759 8.654335 4.142562 3.921595 4.199615 2.177460 4.556364 3.444057 4.754356 6.305971 6.601999 3.470491 4.350934 3.611288 0.000000 6.303119 4.923850 6.335851 5.955973 4.754786 5.757650 4.998391 3.441448 7.184157 7.084160 2.174213 3.917740 8.195561 7.078340 7.288818 8.393533 1.095759 3.437512 2.178814 9.170607 8.389052 8.385239 9.516709 9.266612 9.523006 5.374218 2.495339 5.012386 8.366142 6.221470 6.730971 8.646278 0.000000 4.770420 6.609203 6.385984 6.852765 4.716172 5.118667 6.031947 3.443458 7.187165 8.286701 3.920787 2.172473 7.505748 8.979799 7.950794 9.156955 3.437545 1.095613 2.181011 8.515465 10.383591 8.917075 10.536713 9.179331 11.098072 4.898504 5.014657 2.501218 7.173677 8.546816 7.984114 8.879325 4.346602 0.000000 6.282023 6.566663 7.189967 7.260508 5.472663 6.216236 6.325893 3.935019 7.982730 8.598427 3.445885 3.443816 8.648517 8.924345 8.371269 9.736519 2.180531 2.182302 1.095741 9.597042 10.310937 9.360513 11.016083 9.935454 11.282338 5.898812 4.344149 4.347983 8.594586 8.229355 8.103762 9.727239 2.513295 2.516346 0.000000 4.730563 8.163017 4.623666 5.877219 6.659003 5.145550 6.971229 7.440907 3.430173 6.215454 8.317679 7.614323 2.168114 7.439813 3.923495 5.690441 9.238589 8.611171 9.376697 1.095280 8.109130 3.438285 6.545904 2.180106 7.719816 7.196506 8.485530 7.168809 2.506031 8.027023 5.017003 4.881660 10.014902 8.960382 10.237498 0.000000 8.158197 4.724159 5.875652 4.623158 6.651260 6.966613 5.146005 7.596960 6.220523 3.430609 7.358469 8.972108 7.440102 2.168231 5.706720 3.923289 8.555556 9.973555 9.793878 8.112117 1.095249 6.563490 3.438094 7.730165 2.180082 7.082064 6.402936 9.358148 8.021473 2.504603 4.908009 5.016810 8.634638 11.013568 10.722309 9.110782 0.000000 6.185390 7.051198 4.646934 4.997179 6.712436 5.776434 6.233990 7.305509 3.431619 4.890561 7.463195 8.081929 3.926136 5.381920 2.168283 4.919681 8.351522 8.907064 9.034437 3.438308 5.858065 1.095335 5.425979 2.180513 5.879340 7.634694 7.159949 8.222442 5.018005 5.755482 2.498990 4.967435 8.704800 9.630797 9.840568 4.347302 6.524388 0.000000 7.004701 6.146790 4.993019 4.649495 6.709076 6.211650 5.766752 8.123654 4.881975 3.431951 8.618909 9.145527 5.364205 3.925484 4.919031 2.168446 9.997345 10.452140 10.841054 5.837059 3.438178 5.420099 1.095326 5.863364 2.180445 6.920222 8.080300 9.028199 5.735611 5.017396 4.978584 2.498303 10.511134 11.269469 11.904910 6.498912 4.347192 5.820666 0.000000 6.206899 8.537089 5.359424 6.238776 7.573318 6.255797 7.493584 8.239816 3.919839 6.295314 8.751359 8.682752 3.446285 7.175337 3.444380 5.914305 9.617554 9.554567 9.996067 2.181404 7.660041 2.181231 6.490548 1.095146 7.350982 8.348247 8.700760 8.527579 4.353099 7.708396 4.348281 5.496209 10.171780 10.060717 10.798101 2.515297 8.496965 2.514983 6.537548 0.000000 8.509407 6.177965 6.236060 5.360748 7.567020 7.479012 6.249752 8.809819 6.294774 3.920525 8.926872 10.054017 7.167597 3.446103 5.924786 3.444480 10.246077 11.238236 11.330177 7.652611 2.181472 6.499821 2.181128 7.350810 1.095148 7.865041 8.131952 10.187508 7.695780 4.352114 5.518500 4.347871 10.520490 12.189660 12.339683 8.485239 2.515395 6.554929 2.514927 7.993202 0.000000 0.3233101 0.1656246 0.1252731 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= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14418 LenP2D= 45475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.90D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 271 271 271 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1067.83609582535 -1067.29429640836 0.541799416986 -1068.05644718346 -0.762150775102 -1068.34432524743 -0.287878063967 -1068.35009882342 -0.005773575990 -1068.35571405782 -0.005615234400 -1068.35618968344 -0.000475625617 -1068.35624071435 -0.000051030909 -1068.35624817102 -0.000007456676 -1068.35615838935 0.000089781678 -1068.35615632899 0.000002060351 -1068.35615926735 -0.000002938358 -1068.35615927357 -0.000000006220 -1068.35615933491 -0.000000061338 -1068.35615933956 -0.000000004652 -1068.35615933968 -0.000000000122 -1068.35615933979 -0.000000000105 -1068.35615933977 0.000000000019 -1068.35615934 18 1.064084034224e+03 -6.605707892188e+03 2.413993622076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.49814341e-01 2.15962098e-01 -4.21214928e-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 8 8 7 7 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 0.029789658 0.065642981 0.029503136 0.013120941 -0.075466186 -0.010764720 0.010936545 0.008074513 -0.012677787 -0.002656710 -0.009546288 0.013164238 -0.005703127 -0.003534067 0.010955319 -0.038548382 -0.061665990 -0.017579095 -0.017330605 0.071410062 0.003779757 -0.000665009 -0.002925918 0.007001657 0.004628029 -0.006263255 0.015120710 0.015150842 0.002373152 -0.007659937 -0.003709818 0.001144877 -0.002686786 0.001380963 -0.000710553 0.003451057 0.002960344 0.001507571 0.009251059 0.007022906 -0.003480632 -0.005526478 0.002280403 -0.010854037 -0.002567564 0.004218182 0.009608851 0.004783005 -0.002004687 0.002843511 -0.009930079 0.009623650 -0.001508248 0.004958227 0.008613010 0.001236551 -0.005699016 0.000171851 0.009486454 0.003439584 -0.001228529 -0.009228810 -0.004161319 -0.003110638 -0.000555327 -0.008804432 -0.007371623 0.002742189 0.005152723 -0.005632536 0.008568507 -0.005181892 -0.010185332 -0.005098013 -0.000381305 -0.001907548 0.003731966 -0.010171112 -0.004721258 0.000530355 -0.002062516 -0.000924439 -0.001311490 0.004635805 -0.001277993 -0.001320793 -0.000590214 -0.000676138 0.001691314 -0.000279244 0.000387929 -0.002613942 0.000274128 0.001591354 0.002007865 0.000321612 -0.000118047 0.001108523 -0.003970381 0.003840973 -0.000584143 0.001516092 0.003799952 0.000480092 -0.002475453 -0.000190475 0.003039750 0.001838870 -0.000184181 -0.002968132 -0.002000563 -0.001367421 -0.000778404 -0.003404895 -0.002680609 0.001636977 0.001973346 -0.002766632 0.003538415 -0.002166121 -0.004555795 -0.001990250 -0.000379419 0.075466186 0.014624245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.37308337024 -1068.37310138417 -0.000018013928 -1068.37310138197 0.000000002198 -1068.37310142288 -0.000000040910 -1068.37310146739 -0.000000044509 -1068.37310147120 -0.000000003813 -1068.37310147138 -0.000000000176 -1068.37310147142 -0.000000000045 -1068.37310147144 -0.000000000018 -1068.37310147 9 1.063037825755e+03 -6.555192775315e+03 2.389376686530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V -18.764619 -18.763679 -14.096487 -14.096213 -10.028197 -10.027594 -9.968966 -9.968559 -9.948140 -9.929207 -9.922167 -9.921271 -9.920111 -9.919319 -9.919155 -9.918752 -9.918199 -9.917882 -9.916999 -9.916114 -9.907259 -9.906958 -9.906687 -9.906640 -9.904497 -1.006667 -0.971794 -0.944869 -0.829271 -0.799182 -0.783250 -0.770132 -0.747503 -0.699959 -0.691082 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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 O O N N 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 -0.140643 -0.144532 -0.261808 -0.262832 -0.541237 0.146993 0.136329 0.578845 0.443767 0.448575 -0.361140 -0.445156 -0.369463 -0.371583 -0.370398 -0.365801 -0.236502 -0.222006 -0.246172 -0.224231 -0.225359 -0.214393 -0.211678 -0.251547 -0.251662 0.284893 0.236070 0.237089 0.282003 0.280142 0.270873 0.271332 0.231442 0.232963 0.235424 0.233476 0.233384 0.232746 0.232875 0.234468 0.234455 0.00000 -10.02759 -9.96897 -9.96856 -9.94814 -9.92921 -9.92217 -9.92127 -9.92011 -9.91932 -9.91916 -9.91875 -9.91820 -9.91788 -9.91700 -9.91611 -9.90726 -9.90696 -9.90669 -9.90664 -9.90450 -1.00667 -0.97179 -0.94487 -0.82927 -0.79918 -0.78325 -0.77013 -0.74750 -0.69996 -0.69108 -0.68956 -0.67616 -0.67502 -0.66095 -0.60328 -0.58055 -0.57981 -0.56339 -0.55000 -0.54665 -0.53242 -0.51446 -0.50743 -0.47691 -0.46716 -0.45727 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 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-0.000003707 0.000000082 -0.000002528 -0.000001975 -0.000002161 -0.000003728 -0.000005363 0.000002526 -0.000003088 -0.000000418 312.23689999999976 AuxInfo=1/0/N:19,24,25,17,18,20,22,21,23,11,12,13,15,14,16,8,9,10,5,6,7,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:41O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s3;s4;s8;s8;s9;s10;s9;s10;s11;s12;s17s18;s13;s14;s15;s16;s20s22;s21s23;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000213501 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:19,24,25,17,18,20,22,21,23,11,12,13,15,14,16,8,9,10,5,6,7,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:41O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s3;s4;s8;s8;s9;s10;s9;s10;s11;s12;s17s18;s13;s14;s15;s16;s20s22;s21s23;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15241.inp" -scrdir="/scratch/" chk=000213501-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213501 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000040 0.029480 0.011120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.981926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2034.4051448247 282 664 282 86 86 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 41 41 41 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 0 312.23689999999976 AuxInfo=1/0/N:19,24,25,17,18,20,22,21,23,11,12,13,15,14,16,8,9,10,5,6,7,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:41O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s3;s4;s8;s8;s9;s10;s9;s10;s11;s12;s17s18;s13;s14;s15;s16;s20s22;s21s23;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.861676 0.000000 2.365373 3.553560 0.000000 3.552602 2.365363 1.445901 0.000000 2.515877 2.508208 2.381424 2.377895 0.000000 1.255045 3.659187 1.413640 2.347149 1.541687 0.000000 3.658266 1.256414 2.349340 1.416006 1.531502 2.429614 0.000000 3.113487 3.233433 3.539390 3.567979 1.538100 2.559715 2.606814 0.000000 2.987154 4.805780 1.439938 2.506538 3.736105 2.529021 3.666550 4.675052 0.000000 4.791172 2.972294 2.503372 1.440617 3.731016 3.656706 2.526479 4.958206 3.074569 0.000000 4.367368 3.179048 4.319438 3.994168 2.582775 3.678481 2.968508 1.415834 5.352447 5.247491 0.000000 3.088393 4.588743 4.364086 4.737643 2.544214 3.104448 3.904254 1.418407 5.358412 6.162400 2.447251 0.000000 3.000912 6.004556 2.458191 3.753448 4.560560 3.094744 4.806971 5.473435 1.416934 4.272767 6.352268 5.856486 0.000000 6.001718 2.998888 3.751630 2.457431 4.554047 4.803271 3.096888 5.568417 4.276911 1.416813 5.517160 6.903630 5.562148 0.000000 4.236484 5.146231 2.482331 2.946772 4.601052 3.667226 4.194169 5.361532 1.417259 3.159101 5.711264 6.192166 2.462065 4.007447 0.000000 5.111018 4.206462 2.942440 2.484804 4.597947 4.175401 3.659637 5.972563 3.151948 1.417201 6.467537 7.029510 3.994184 2.461214 3.377990 0.000000 5.309866 4.506398 5.582841 5.363682 3.876416 4.847181 4.382087 2.452133 6.490179 6.612249 1.413947 2.822010 7.408191 6.810251 6.775247 7.843658 0.000000 4.321064 5.587998 5.616299 5.935879 3.850065 4.427313 5.060741 2.453951 6.494107 7.356674 2.825192 1.411358 6.987577 7.971645 7.183683 8.310675 2.442388 0.000000 5.297137 5.560311 6.138142 6.202484 4.376962 5.156862 5.258956 2.839279 6.996611 7.555266 2.452806 2.450509 7.693920 7.936832 7.446937 8.673229 1.412613 1.414400 0.000000 4.252516 7.235859 3.748541 4.923505 5.900615 4.447034 6.072322 6.700195 2.440004 5.247510 7.478886 7.033194 1.411389 6.425016 2.828235 4.839439 8.444481 8.052307 8.708693 0.000000 7.225062 4.239040 4.921558 3.748657 5.893671 6.064968 4.445712 6.965195 5.250848 2.440548 6.903887 8.293468 6.423131 1.411324 4.853556 2.828058 8.179390 9.378338 9.333472 7.131716 0.000000 5.196946 6.545961 3.764610 4.343024 5.934428 4.862898 5.603616 6.615745 2.441080 4.389389 6.953571 7.320395 2.830809 5.143088 1.410332 4.338781 7.907956 8.230995 8.502681 2.443397 5.761195 0.000000 6.509326 5.163203 4.339427 3.766879 5.930223 5.584950 4.854875 7.291498 4.384219 2.441559 7.679907 8.399153 5.130348 2.830168 4.342446 1.410546 9.051826 9.666744 9.962798 5.747175 2.443215 5.049384 0.000000 5.211222 7.475254 4.264302 5.168302 6.491065 5.185732 6.413063 7.206294 2.824695 5.302051 7.751803 7.697064 2.454815 6.254961 2.452946 4.989710 8.678497 8.628951 9.086886 1.413831 6.848563 1.414187 5.713735 0.000000 7.449953 5.184026 5.165600 4.265628 6.485054 6.399324 5.180194 7.726781 5.301667 2.825379 7.875591 8.964254 6.247859 2.454523 4.999974 2.453013 9.207317 10.150856 10.264667 6.841933 1.413827 5.722471 1.414072 6.611553 0.000000 2.893565 2.818028 3.084812 3.065047 1.108864 2.165804 2.134187 2.157092 4.482183 4.233490 3.269591 2.818313 5.137766 5.072119 5.482544 4.936874 4.468346 4.149150 4.826090 6.532320 6.317374 6.806074 6.215470 7.262177 6.817991 0.000000 4.867062 2.491493 4.259491 3.592922 2.802338 3.950911 2.578153 2.182041 5.289309 4.656535 1.094212 3.442104 6.456480 4.693463 5.465176 5.980901 2.174175 3.919078 3.440069 7.562399 6.040596 6.747678 7.081065 7.698612 7.114605 3.529611 0.000000 2.552477 5.066417 4.306200 4.921861 2.727791 2.914324 4.241584 2.178597 5.258173 6.322381 3.438470 1.094800 5.516111 7.238457 6.285708 6.994793 3.916643 2.176979 3.442173 6.711465 8.587489 7.359055 8.386499 7.551426 9.102879 2.757984 4.347095 0.000000 2.504161 6.131941 2.672141 4.058049 4.405566 2.890743 4.908357 5.362815 2.177709 4.702921 6.431572 5.565356 1.091964 6.074877 3.448352 4.374853 7.482547 6.752945 7.628297 2.182886 6.973709 3.922693 5.564196 3.447711 6.765316 4.783843 6.656722 5.041033 0.000000 6.144442 2.529172 4.058362 2.671224 4.400209 4.913001 2.900809 5.161662 4.710542 2.178101 4.861286 6.556645 6.079683 1.091979 4.390045 3.448053 6.071360 7.494393 7.292236 6.980854 2.181773 5.579968 3.922090 6.777037 3.446835 4.991084 3.925090 7.044018 6.588858 0.000000 4.704418 4.556090 2.718571 2.638130 4.487569 3.905664 3.795781 5.168191 2.183510 2.741925 5.272689 6.182513 3.452500 3.262179 1.093587 3.334714 6.343749 7.115768 7.191066 3.921766 4.167493 2.177830 4.214703 3.444363 4.578299 5.425266 4.849906 6.446636 4.350536 3.492172 0.000000 4.507983 4.673186 2.633160 2.722498 4.488235 3.772440 3.897821 5.913465 2.726782 2.183703 6.621376 6.795971 3.239564 3.452008 3.324927 1.093571 7.982213 8.125760 8.654336 4.142562 3.921595 4.199615 2.177460 4.556364 3.444057 4.754356 6.305971 6.601999 3.470491 4.350934 3.611289 0.000000 6.303120 4.923851 6.335851 5.955972 4.754786 5.757650 4.998391 3.441447 7.184157 7.084160 2.174212 3.917741 8.195561 7.078340 7.288817 8.393533 1.095759 3.437512 2.178814 9.170607 8.389051 8.385239 9.516709 9.266612 9.523005 5.374217 2.495339 5.012386 8.366142 6.221470 6.730971 8.646279 0.000000 4.770420 6.609203 6.385984 6.852764 4.716172 5.118667 6.031947 3.443458 7.187165 8.286700 3.920787 2.172473 7.505748 8.979799 7.950794 9.156955 3.437545 1.095612 2.181011 8.515464 10.383590 8.917074 10.536712 9.179331 11.098072 4.898504 5.014657 2.501219 7.173677 8.546816 7.984114 8.879325 4.346602 0.000000 6.282023 6.566664 7.189967 7.260508 5.472663 6.216236 6.325893 3.935019 7.982730 8.598427 3.445884 3.443816 8.648517 8.924345 8.371269 9.736519 2.180531 2.182302 1.095740 9.597042 10.310936 9.360513 11.016083 9.935454 11.282338 5.898812 4.344149 4.347983 8.594586 8.229355 8.103762 9.727239 2.513294 2.516346 0.000000 4.730563 8.163017 4.623666 5.877219 6.659002 5.145550 6.971228 7.440906 3.430174 6.215454 8.317679 7.614322 2.168113 7.439813 3.923495 5.690441 9.238589 8.611171 9.376697 1.095280 8.109130 3.438285 6.545904 2.180106 7.719817 7.196506 8.485529 7.168808 2.506030 8.027022 5.017003 4.881660 10.014901 8.960381 10.237498 0.000000 8.158197 4.724159 5.875651 4.623158 6.651260 6.966612 5.146005 7.596960 6.220523 3.430609 7.358469 8.972108 7.440102 2.168231 5.706720 3.923289 8.555555 9.973555 9.793878 8.112117 1.095249 6.563490 3.438094 7.730165 2.180082 7.082064 6.402935 9.358147 8.021473 2.504602 4.908009 5.016810 8.634638 11.013568 10.722308 9.110782 0.000000 6.185390 7.051198 4.646934 4.997180 6.712435 5.776434 6.233990 7.305508 3.431619 4.890561 7.463194 8.081928 3.926136 5.381919 2.168283 4.919682 8.351521 8.907064 9.034437 3.438308 5.858064 1.095336 5.425979 2.180514 5.879340 7.634694 7.159948 8.222441 5.018006 5.755481 2.498989 4.967435 8.704800 9.630796 9.840567 4.347302 6.524388 0.000000 7.004701 6.146789 4.993018 4.649496 6.709076 6.211650 5.766752 8.123653 4.881974 3.431952 8.618909 9.145526 5.364205 3.925484 4.919031 2.168446 9.997344 10.452140 10.841054 5.837058 3.438178 5.420098 1.095326 5.863364 2.180445 6.920223 8.080299 9.028199 5.735611 5.017396 4.978584 2.498303 10.511134 11.269469 11.904909 6.498912 4.347192 5.820666 0.000000 6.206898 8.537089 5.359423 6.238776 7.573317 6.255796 7.493583 8.239815 3.919839 6.295314 8.751359 8.682751 3.446285 7.175337 3.444379 5.914304 9.617554 9.554567 9.996068 2.181404 7.660041 2.181231 6.490547 1.095145 7.350981 8.348247 8.700760 8.527578 4.353099 7.708395 4.348280 5.496209 10.171780 10.060716 10.798100 2.515297 8.496964 2.514984 6.537547 0.000000 8.509407 6.177964 6.236060 5.360748 7.567020 7.479012 6.249751 8.809819 6.294773 3.920525 8.926871 10.054017 7.167598 3.446103 5.924786 3.444479 10.246077 11.238236 11.330177 7.652611 2.181472 6.499820 2.181128 7.350810 1.095148 7.865041 8.131951 10.187508 7.695779 4.352114 5.518500 4.347871 10.520489 12.189659 12.339682 8.485239 2.515395 6.554929 2.514927 7.993201 0.000000 C21H16N2O2 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 0 312.23689999999976 AuxInfo=1/0/N:19,24,25,17,18,20,22,21,23,11,12,13,15,14,16,8,9,10,5,6,7,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:41O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s3;s4;s8;s8;s9;s10;s9;s10;s11;s12;s17s18;s13;s14;s15;s16;s20s22;s21s23;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3233101 0.1656246 0.1252731 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= 16653 NPrTT= 86478 LenC2= 14418 LenP2D= 45475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.90D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 271 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1067.85277505845 -1066.76958815405 1.083186904396 -1067.82793773068 -1.058349576625 -1068.36074236926 -0.532804638585 -1068.36085990445 -0.000117535181 -1068.37249980056 -0.011639896113 -1068.37311896040 -0.000619159843 -1068.37315430800 -0.000035347598 -1068.37316264642 -0.000008338419 -1068.37318162031 -0.000018973893 -1068.37317781153 0.000003808786 -1068.37318273280 -0.000004921270 -1068.37318264593 0.000000086872 -1068.37318276611 -0.000000120184 -1068.37318278330 -0.000000017193 -1068.37318278391 -0.000000000611 -1068.37318278403 -0.000000000118 -1068.37318278400 0.000000000034 -1068.37318278 18 1.063037283435e+03 -6.555191881131e+03 2.389376270087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489381. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 5.71D+02 1.20D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.13D+02 4.72D+00. 123 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 6.27D-01 5.32D-02. 123 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 4.37D-04 1.23D-03. 101 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 7.87D-08 1.85D-05. 13 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 9.68D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.33D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 609 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.343 -3.392 242.012 4.985 -31.889 177.986 515.045 -5.296 480.615 21.813 -116.857 379.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5198S 2017-11-17T01:55:10.000+01:00 -18.76463 -18.76369 -14.09650 -14.09622 -10.02821 -10.02761 -9.96897 -9.96857 -9.94815 -9.92921 -9.92217 -9.92128 -9.92011 -9.91933 -9.91916 -9.91875 -9.91821 -9.91789 -9.91700 -9.91612 -9.90726 -9.90696 -9.90668 -9.90664 -9.90450 -1.00667 -0.97180 -0.94487 -0.82927 -0.79919 -0.78325 -0.77014 -0.74751 -0.69996 -0.69108 -0.68955 -0.67616 -0.67502 -0.66095 -0.60328 -0.58055 -0.57981 -0.56339 -0.55000 -0.54665 -0.53242 -0.51447 -0.50744 -0.47692 -0.46716 -0.45728 -0.44953 -0.44436 -0.42396 -0.41739 -0.41287 -0.40415 -0.40290 -0.39611 -0.39290 -0.39017 -0.38516 -0.38425 -0.37628 -0.37418 -0.36923 -0.36491 -0.34072 -0.33584 -0.33019 -0.32895 -0.32118 -0.31944 -0.31785 -0.30946 -0.30371 -0.29429 -0.26656 -0.24704 -0.23983 -0.23848 -0.22802 -0.22547 -0.22464 -0.21815 -0.19636 -0.07723 -0.06218 -0.05339 -0.05161 -0.04441 -0.03920 -0.03628 -0.01894 0.03418 0.07466 0.07754 0.08605 0.08954 0.09235 0.09738 0.10654 0.11774 0.12065 0.12191 0.12618 0.13164 0.13258 0.13336 0.13695 0.14346 0.14437 0.15108 0.16147 0.16327 0.16975 0.17373 0.17868 0.19499 0.20174 0.20400 0.20935 0.21387 0.21655 0.22435 0.22776 0.23724 0.24436 0.25365 0.25716 0.25927 0.26739 0.26855 0.27774 0.28117 0.28859 0.29094 0.29702 0.29973 0.31061 0.31589 0.32223 0.32446 0.33019 0.33745 0.34337 0.34511 0.34699 0.34988 0.35040 0.35435 0.36061 0.36281 0.36635 0.36891 0.37525 0.37670 0.38061 0.38460 0.39005 0.39414 0.39495 0.39935 0.40609 0.41135 0.41662 0.42073 0.42370 0.42650 0.42855 0.43559 0.44145 0.44802 0.45198 0.46445 0.46573 0.47505 0.48666 0.48947 0.49095 0.49661 0.50947 0.51661 0.52446 0.53835 0.55946 0.56597 0.58084 0.59125 0.59667 0.60396 0.61422 0.62006 0.62354 0.62411 0.62530 0.62923 0.64498 0.65337 0.65792 0.67154 0.67217 0.68205 0.69391 0.69959 0.72220 0.74465 0.75206 0.76908 0.78726 0.81706 0.83039 0.84305 0.86602 0.88240 0.90044 0.90093 0.90272 0.91699 0.92284 0.93034 0.93979 0.94927 0.95638 0.96519 0.96769 0.97749 0.98603 1.00157 1.01563 1.03147 1.03765 1.04552 1.05780 1.09630 1.10979 1.11344 1.13659 1.15862 1.16206 1.19318 1.19843 1.20629 1.25143 1.27638 1.29328 1.30758 1.35327 1.38309 1.42542 1.46096 1.47403 1.49720 1.51584 1.53323 1.67017 1.73693 22.26853 22.31046 22.32079 22.46478 22.48715 22.52570 22.54355 22.54730 22.55116 22.55595 22.57165 22.61939 22.62516 22.64124 22.66233 22.67184 22.68437 22.69018 22.75947 22.76170 22.77762 31.49501 31.51591 41.53374 41.56545 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 O O N N 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 -0.209804 -0.207239 -0.241037 -0.236789 -0.450086 0.156138 0.091980 0.425286 0.460729 0.460748 -0.383223 -0.346414 -0.379605 -0.373540 -0.346586 -0.352921 -0.232443 -0.237098 -0.238563 -0.211859 -0.212660 -0.205298 -0.205256 -0.247783 -0.247476 0.295521 0.255714 0.261282 0.278779 0.276084 0.263449 0.264650 0.227077 0.228306 0.229411 0.231256 0.231617 0.231141 0.231285 0.232427 0.232800 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 25 O O N N C C C C C C C C C C C C C C C C C C C C C -0.209804 -0.207239 -0.241037 -0.236789 -0.154565 0.156138 0.091980 0.425286 0.460729 0.460748 -0.127509 -0.085132 -0.100826 -0.097456 -0.083137 -0.088271 -0.005366 -0.008792 -0.009153 0.019397 0.018957 0.025842 0.026029 -0.015355 -0.014676 0.00000 1.12461778e+00 3.25829191e-01 4.33691517e-01 3.05342848e+02 -3.39210522e+00 2.42012355e+02 4.98493449e+00 -3.18885382e+01 1.77985705e+02 -3.7861 -0.0008 -0.0005 0.0006 4.3345 10.2199 22.1414 23.6455 36.3076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0277 23.5693 36.2875 53.6841 60.6870 63.8117 79.9816 94.8496 134.7037 164.3670 210.6548 215.8101 239.4959 264.1673 291.2580 298.4625 332.5645 380.9923 388.8187 402.2939 404.9348 407.0518 437.3807 482.6446 493.9697 509.8282 515.4946 579.2327 590.3173 611.5775 613.8734 616.4425 637.0512 658.6302 690.4884 692.3263 699.6196 718.9762 738.6606 755.2041 767.6218 775.0847 837.0861 837.9362 842.3554 852.9163 858.2440 911.6812 912.7653 925.9257 944.3151 970.3888 971.3906 975.8391 978.2108 987.2573 988.3023 992.4006 992.7846 993.5463 997.5349 1026.0340 1026.2746 1032.7699 1074.3936 1083.6433 1091.3489 1109.9307 1144.1648 1174.5042 1174.7075 1174.8658 1181.8054 1184.5213 1189.5387 1190.1241 1199.4251 1201.1426 1242.8899 1289.9423 1292.8244 1322.4209 1330.2387 1338.1388 1380.3357 1383.4636 1385.9860 1437.2651 1443.2628 1448.4997 1479.0824 1481.7015 1486.2817 1592.4540 1592.8471 1594.6784 1603.8245 1607.9855 1612.0686 1631.8878 1662.6158 2991.5771 3126.8073 3133.5175 3133.8331 3138.1773 3144.6906 3145.0053 3152.3397 3160.7736 3161.0339 3162.3512 3170.4831 3172.5079 3172.6999 3191.2871 3191.4921 5.5176 4.6429 5.5092 3.9153 4.5128 4.3102 6.7056 7.0737 5.7564 6.2890 5.5843 5.0640 5.3282 4.9764 6.2799 8.4577 7.9287 6.4032 8.1516 2.8400 2.9102 2.8919 6.1932 3.5743 4.0805 4.0407 5.4998 5.3396 7.7718 6.4453 6.3085 6.4249 7.3924 6.3450 2.3955 2.2625 2.3701 2.0526 2.4503 1.7904 2.1733 2.6783 1.2500 1.2856 3.8328 1.2542 6.7162 1.4174 1.3895 1.5462 4.9463 1.4014 1.4024 3.1053 1.7214 5.9856 5.6441 4.4767 1.3465 1.3196 1.3157 2.2516 2.2940 2.1382 2.1822 1.6963 1.5881 2.6566 3.6647 1.0505 1.0515 1.0589 2.8035 1.3862 1.1401 1.1563 1.1388 1.6999 3.9000 5.4512 3.1903 1.3362 1.3099 1.6000 7.8640 8.9226 10.4403 2.2358 2.3217 2.3677 2.3056 2.2747 2.2256 6.4136 6.1295 6.6453 6.1860 6.0259 5.8680 11.8009 12.4380 1.0810 1.0849 1.0853 1.0853 1.0889 1.0900 1.0900 1.0934 1.0948 1.0946 1.0955 1.1005 1.0984 1.0984 1.0962 1.0961 0.0016 0.0015 0.0043 0.0066 0.0098 0.0103 0.0253 0.0375 0.0615 0.1001 0.1460 0.1390 0.1801 0.2046 0.3139 0.4439 0.5167 0.5476 0.7261 0.2708 0.2812 0.2823 0.6980 0.4906 0.5866 0.6188 0.8611 1.0555 1.5957 1.4204 1.4007 1.4385 1.7676 1.6217 0.6729 0.6389 0.6835 0.6251 0.7877 0.6016 0.7545 0.9480 0.5161 0.5319 1.6023 0.5376 2.9147 0.6941 0.6821 0.7810 2.5988 0.7775 0.7796 1.7422 0.9705 3.4373 3.2480 2.5977 0.7820 0.7675 0.7714 1.3966 1.4235 1.3437 1.4841 1.1736 1.1144 1.9283 2.8266 0.8538 0.8549 0.8611 2.3070 1.1459 0.9505 0.9649 0.9652 1.4450 3.5496 5.3442 3.1417 1.3768 1.3656 1.6880 8.8281 10.0618 11.8163 2.7212 2.8494 2.9270 2.9718 2.9424 2.8967 9.5827 9.1627 9.9566 9.3750 9.1799 8.9848 18.5160 20.2575 5.6998 6.2496 6.2789 6.2800 6.3184 6.3509 6.3519 6.4015 6.4440 6.4441 6.4549 6.5174 6.5133 6.5144 6.5774 6.5779 1.2212 0.6207 0.4947 0.4224 0.9313 0.0379 0.8977 1.2626 2.1714 2.2240 2.0860 3.6092 3.1113 1.3563 0.5919 12.1535 4.9540 0.3541 1.4579 0.2318 1.2919 1.1007 11.2160 20.5504 9.7999 12.9376 2.5334 18.1812 19.1758 0.8877 0.3113 1.2414 10.9580 0.3899 23.3541 18.7679 43.3093 40.3343 71.7753 61.9732 35.3081 24.8161 0.6338 0.8321 7.6905 1.3339 0.7594 5.2033 2.5032 3.6040 11.6020 0.3945 0.5773 3.0705 0.3226 0.1700 0.0890 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