Gaussian 09 GINC-KIMIK2068 CBGUSER 000256750 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 388.1521999999997 0 1 AuxInfo=1/0/N:21,17,18,26,25,22,14,15,16,24,20,13,9,23,7,11,6,19,12,5,10,8,1,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2/rA:43BrONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s6;s4s8;s10;s3;s9s11;s7;s7;s11;s14;s15;s1s12;s12;s17s18;s16;s4s22;s19;s20;s24s25;s5;s3;s9;s13;s14;s15;s16;s17;s18;s20;s21;s2;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31782.inp" -scrdir="/scratch/" chk=000256750.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 000256750 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 79 16 14 14 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 78.9183361 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 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 3 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 24 25 25 26 19 8 38 5 12 28 10 23 6 7 27 8 9 14 15 10 13 29 11 13 16 19 20 30 17 31 18 32 22 33 21 34 21 35 24 25 36 37 23 39 40 26 41 26 42 43 1.9021 1.3684 1.0069 1.4881 1.4017 1.0301 1.3905 1.3278 1.5189 1.5254 1.1304 1.3878 1.4265 1.4026 1.4006 1.4441 1.3744 1.0926 1.4189 1.4247 1.4341 1.4174 1.4142 1.0885 1.3976 1.088 1.3977 1.0925 1.3703 1.0903 1.3986 1.0884 1.3983 1.0888 1.3899 1.3929 1.0862 1.0881 1.4369 1.0882 1.0975 1.3984 1.091 1.4003 1.0907 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 12 10 3 3 3 6 6 7 5 5 8 5 5 14 2 2 6 6 6 13 4 4 8 10 10 13 3 3 19 9 9 11 7 7 17 7 7 18 11 11 22 14 14 21 15 15 21 1 1 12 12 12 25 17 17 18 16 16 23 4 4 22 19 19 26 20 20 26 24 24 25 2 3 3 3 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 26 26 26 38 12 28 28 23 6 7 27 7 27 27 8 9 9 14 15 15 6 10 10 13 29 29 8 11 11 13 16 16 19 20 20 11 30 30 17 31 31 18 32 32 22 33 33 21 34 34 21 35 35 12 24 24 25 36 36 18 37 37 23 39 39 22 40 40 26 41 41 26 42 42 25 43 43 111.5369 120.1864 113.6999 117.885 118.0242 109.9559 113.8018 106.3457 109.5106 108.2536 108.7891 124.1854 117.7169 118.0912 118.9624 121.3688 119.6683 118.7034 120.0747 121.2217 122.211 118.0456 119.7434 118.2011 122.7034 119.0955 119.0685 117.3594 123.572 117.6045 124.2557 117.9851 120.3113 120.7599 118.9286 120.0849 120.3869 119.528 120.0916 119.9756 119.9304 119.6478 118.843 121.5093 120.1499 119.8771 119.9729 120.1932 119.7883 120.0185 117.003 121.1049 121.881 119.8583 120.3643 119.7719 119.8102 120.0866 120.1032 119.2159 121.7906 118.9936 123.0493 117.1861 119.7646 119.3185 120.4394 120.242 121.2359 119.2994 119.464 119.7199 120.0151 120.265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 38 38 12 12 12 28 28 28 5 5 28 28 23 23 10 10 3 3 7 7 27 27 3 3 6 6 27 27 5 5 9 9 5 5 8 8 5 5 15 15 5 5 14 14 2 2 6 6 6 6 29 29 4 4 8 8 10 10 16 16 10 10 13 13 3 3 20 20 3 3 19 19 7 7 31 31 7 7 32 32 11 11 33 33 14 14 34 34 15 15 35 35 1 1 12 12 12 12 36 36 16 16 39 39 19 19 41 41 20 20 42 42 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 8 8 5 5 5 5 5 5 12 12 12 12 10 10 23 23 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 26 6 10 6 7 27 6 7 27 19 20 19 20 8 11 22 40 8 9 8 9 8 9 14 15 14 15 14 15 2 10 2 10 13 29 13 29 17 31 17 31 18 32 18 32 4 11 4 11 11 30 11 30 13 16 13 16 9 30 9 30 22 33 22 33 1 24 1 24 25 36 25 36 21 34 21 34 21 35 21 35 23 39 23 39 18 37 18 37 17 37 17 37 26 41 26 41 26 42 26 42 4 40 4 40 25 43 25 43 24 43 24 43 -178.1813 1.6501 169.1136 -67.6218 52.1285 -43.08 80.1846 -160.0652 174.6058 -10.0158 28.1058 -156.5159 179.938 -0.0806 0.002 179.9776 48.983 -131.9571 -76.761 102.2988 164.7704 -16.1697 134.5793 -45.6738 -101.9137 77.8331 16.2216 -164.0315 -1.032 179.1387 179.9114 0.0821 -178.9479 1.07 0.1706 -179.8116 -179.9203 0.2431 0.3285 -179.5081 179.7528 -0.8129 -0.5021 178.9322 -0.0993 179.9186 179.7277 -0.2544 -0.2448 179.9245 179.737 -0.0937 -179.8017 0.1025 0.1796 -179.9163 0.0629 179.8967 -179.8349 -0.0011 -0.0461 179.9795 179.8533 -0.121 -3.4121 175.386 -179.087 -0.2888 -174.9386 5.9122 0.4236 -178.7256 0.063 179.9788 179.901 -0.1833 0.2853 -179.7482 -179.1493 0.8172 -0.026 -179.9889 179.9477 -0.0153 -0.2816 179.7534 179.8027 -0.1623 0.1076 -179.9273 -179.8588 0.1063 178.8282 -1.0956 0.0789 -179.8449 -0.361 179.9443 178.7932 -0.9014 0.051 -179.924 -179.985 0.04 -0.0011 179.967 179.9229 -0.1091 0.1443 -179.8237 179.8385 -0.1295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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= 17955 NPrTT= 91960 LenC2= 15508 LenP2D= 48585. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 295 RedAO= T EigKep= 3.06D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00474 0.00637 0.00864 0.01421 0.01443 0.01608 0.01707 0.01758 0.01761 0.01865 0.01873 0.01894 0.01935 0.01961 0.02007 0.02030 0.02035 0.02063 0.02065 0.02085 0.02096 0.02098 0.02102 0.02108 0.02110 0.02112 0.02115 0.02116 0.02121 0.02135 0.02140 0.02153 0.02174 0.02185 0.02279 0.02604 0.04494 0.05758 0.06311 0.06961 0.13900 0.15903 0.15968 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16018 0.16038 0.16066 0.16219 0.18059 0.18766 0.20525 0.21795 0.21992 0.22006 0.22054 0.22351 0.22546 0.22683 0.23167 0.23530 0.23750 0.24090 0.24607 0.24822 0.24968 0.25007 0.25661 0.29543 0.30152 0.30603 0.30891 0.33945 0.34262 0.34516 0.34641 0.34707 0.34744 0.34784 0.34953 0.34993 0.35009 0.35027 0.35051 0.35073 0.35299 0.35807 0.36499 0.37902 0.38985 0.39409 0.40147 0.41173 0.41615 0.41698 0.41915 0.42332 0.42579 0.43267 0.44108 0.45002 0.45293 0.45409 0.45780 0.45795 0.46004 0.46138 0.46861 0.47983 0.48638 0.49507 0.49819 0.50374 0.55343 0.57873 RFO step: Lambda=-1.31569798D-08. 1 2 0.00098768 0.00000057 0.00000034 0.00000000 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 R46 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.73676 2.63313 1.91130 2.77136 2.62410 1.93748 2.61651 2.54470 2.90117 2.92634 2.09733 2.64851 2.71175 2.67543 2.67719 2.71487 2.64229 2.07203 2.71586 2.70437 2.70783 2.70344 2.70525 2.06968 2.67110 2.07603 2.66763 2.07004 2.64443 2.07099 2.67125 2.07113 2.67463 2.07105 2.65245 2.66101 2.06596 2.07082 2.70678 2.06740 2.06986 2.67478 2.06784 2.66996 2.07092 2.06770 1.83212 2.15489 2.04514 2.07436 2.05371 1.93707 1.99288 1.88479 1.91904 1.85436 1.86887 2.15522 2.08140 2.04597 2.09534 2.10747 2.08019 2.14488 2.02531 2.11295 2.15119 2.05359 2.07840 2.01086 2.16526 2.10707 2.06008 2.03091 2.19218 2.11916 2.13948 2.02443 2.08906 2.10258 2.09153 2.10598 2.08915 2.08804 2.09871 2.08168 2.10279 2.08762 2.08794 2.10763 2.09296 2.09444 2.09575 2.10061 2.09003 2.09255 2.07702 2.06189 2.14427 2.12008 2.08144 2.08116 2.08790 2.09735 2.09791 2.08734 2.11429 2.08155 2.14153 2.03786 2.10379 2.09096 2.08788 2.10434 2.11197 2.07729 2.09384 2.07446 2.09411 2.11459 -3.12041 0.01163 2.78206 -1.32029 0.75608 -0.50357 1.67727 -2.52955 -3.10301 0.02231 0.18489 -2.97297 3.14083 -0.00050 -0.00037 3.14050 0.69009 -2.48938 -1.53178 1.57194 2.73477 -0.44470 2.41020 -0.75183 -1.68261 1.43854 0.32484 -2.83719 -0.03741 3.11420 3.14134 0.00977 -3.10834 0.03590 -0.00227 -3.14122 3.11507 -0.03156 -0.00640 3.13015 -3.11638 0.03002 0.00495 -3.13184 -0.00178 3.13956 3.13045 -0.01140 -0.00383 -3.13906 3.13508 -0.00015 -3.13685 0.00069 0.00502 -3.14063 0.00236 3.13763 -3.13476 0.00051 0.00000 -3.14135 3.13719 -0.00415 -0.03010 3.11150 3.12674 -0.01484 -3.10509 0.07094 0.02105 -3.08610 0.00310 3.13598 -3.13346 -0.00058 -0.00022 -3.13873 3.13651 -0.00200 -0.00080 -3.14155 3.14054 -0.00021 0.00169 3.13654 -3.13118 0.00367 -0.00313 -3.13798 3.13538 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0.00008 0.00011 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00008 0.00002 -0.00003 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00009 -0.00005 0.00000 -0.00003 0.00001 -0.00007 0.00000 -0.00001 0.00005 -0.00002 0.00004 0.00004 -0.00001 -0.00003 0.00006 -0.00006 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00004 -0.00001 -0.00003 0.00003 -0.00004 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00014 0.00016 0.00022 0.00024 0.00028 -0.00043 -0.00041 -0.00037 -0.00055 -0.00084 0.00011 -0.00018 0.00002 0.00003 -0.00001 -0.00003 -0.00034 -0.00032 -0.00034 -0.00032 -0.00040 -0.00038 -0.00135 -0.00136 -0.00139 -0.00141 -0.00136 -0.00138 0.00016 0.00014 0.00014 0.00012 -0.00011 -0.00014 -0.00009 -0.00012 0.00004 0.00005 0.00006 0.00006 -0.00006 -0.00003 -0.00008 -0.00005 -0.00008 -0.00009 -0.00006 -0.00007 0.00001 -0.00003 0.00004 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00005 0.00008 0.00005 0.00008 0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00021 0.00011 0.00006 0.00018 0.00010 -0.00010 -0.00018 -0.00001 0.00000 -0.00002 0.00000 0.00005 0.00005 0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00003 -0.00001 0.00004 0.00001 0.00013 0.00010 -0.00001 0.00001 0.00000 0.00002 -0.00008 0.00001 -0.00005 0.00005 0.00005 -0.00005 0.00008 -0.00002 3.73679 2.63321 1.91141 2.77137 2.62408 1.93751 2.61649 2.54472 2.90117 2.92626 2.09736 2.64849 2.71174 2.67539 2.67723 2.71486 2.64227 2.07203 2.71586 2.70436 2.70782 2.70342 2.70524 2.06968 2.67110 2.07602 2.66759 2.07004 2.64443 2.07098 2.67121 2.07112 2.67465 2.07105 2.65243 2.66099 2.06596 2.07081 2.70676 2.06740 2.06986 2.67478 2.06783 2.66995 2.07091 2.06770 1.83203 2.15484 2.04513 2.07434 2.05372 1.93700 1.99288 1.88478 1.91909 1.85435 1.86890 2.15526 2.08139 2.04594 2.09540 2.10741 2.08020 2.14490 2.02526 2.11299 2.15119 2.05362 2.07838 2.01086 2.16527 2.10706 2.06005 2.03090 2.19223 2.11920 2.13948 2.02440 2.08908 2.10253 2.09155 2.10598 2.08913 2.08806 2.09870 2.08170 2.10278 2.08762 2.08798 2.10759 2.09296 2.09444 2.09576 2.10061 2.09004 2.09253 2.07699 2.06187 2.14433 2.12008 2.08145 2.08116 2.08791 2.09735 2.09790 2.08736 2.11426 2.08157 2.14150 2.03784 2.10384 2.09093 2.08789 2.10437 2.11199 2.07726 2.09385 2.07445 2.09411 2.11459 -3.12026 0.01179 2.78227 -1.32005 0.75636 -0.50401 1.67686 -2.52992 -3.10356 0.02147 0.18500 -2.97315 3.14085 -0.00047 -0.00038 3.14047 0.68975 -2.48970 -1.53211 1.57163 2.73437 -0.44508 2.40885 -0.75319 -1.68400 1.43714 0.32348 -2.83857 -0.03725 3.11435 3.14148 0.00989 -3.10846 0.03576 -0.00237 -3.14134 3.11511 -0.03151 -0.00634 3.13022 -3.11645 0.02998 0.00487 -3.13189 -0.00185 3.13947 3.13039 -0.01147 -0.00382 -3.13909 3.13511 -0.00015 -3.13688 0.00065 0.00500 -3.14064 0.00241 3.13771 -3.13472 0.00059 0.00000 -3.14134 3.13720 -0.00415 -0.03027 3.11129 3.12685 -0.01478 -3.10491 0.07103 0.02096 -3.08628 0.00309 3.13598 -3.13347 -0.00058 -0.00017 -3.13868 3.13653 -0.00198 -0.00079 -3.14155 3.14056 -0.00020 0.00167 3.13653 -3.13121 0.00365 -0.00313 -3.13799 3.13538 0.00052 3.14079 0.00245 -0.00077 -3.13910 -0.01196 -3.13977 3.09528 -0.03253 0.00102 -3.13980 -3.14139 0.00097 0.01072 -3.13932 -3.13417 -0.00101 -0.00450 -3.13755 3.12318 -0.00987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000005 0.006078 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.886061e-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 R46 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 24 25 25 26 19 8 38 5 12 28 10 23 6 7 27 8 9 14 15 10 13 29 11 13 16 19 20 30 17 31 18 32 22 33 21 34 21 35 24 25 36 37 23 39 40 26 41 26 42 43 1.9774 1.3934 1.0114 1.4665 1.3886 1.0253 1.3846 1.3466 1.5352 1.5486 1.1099 1.4015 1.435 1.4158 1.4167 1.4366 1.3982 1.0965 1.4372 1.4311 1.4329 1.4306 1.4316 1.0952 1.4135 1.0986 1.4116 1.0954 1.3994 1.0959 1.4136 1.096 1.4154 1.096 1.4036 1.4081 1.0933 1.0958 1.4324 1.094 1.0953 1.4154 1.0943 1.4129 1.0959 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 10 3 3 3 6 6 7 5 5 8 5 5 14 2 2 6 6 6 13 4 4 8 10 10 13 3 3 19 9 9 11 7 7 17 7 7 18 11 11 22 14 14 21 15 15 21 1 1 12 12 12 25 17 17 18 16 16 23 4 4 22 19 19 26 20 20 26 24 24 25 2 3 3 3 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 26 26 26 38 12 28 28 23 6 7 27 7 27 27 8 9 9 14 15 15 6 10 10 13 29 29 8 11 11 13 16 16 19 20 20 11 30 30 17 31 31 18 32 32 22 33 33 21 34 34 21 35 35 12 24 24 25 36 36 18 37 37 23 39 39 22 40 40 26 41 41 26 42 42 25 43 43 104.9728 123.4662 117.1777 118.8522 117.6692 110.9859 114.1835 107.9903 109.9527 106.2473 107.0781 123.4852 119.2556 117.2256 120.0544 120.7493 119.1862 122.8928 116.0416 121.0633 123.2539 117.6623 119.0837 115.2138 124.0601 120.7261 118.0339 116.3628 125.6028 121.419 122.5834 115.9915 119.6942 120.4687 119.8361 120.6639 119.6997 119.6358 120.2472 119.2713 120.4809 119.6116 119.6304 120.758 119.9178 120.0027 120.0777 120.3559 119.7496 119.8942 119.0045 118.1377 122.8578 121.4714 119.2576 119.242 119.628 120.1692 120.2017 119.5956 121.1401 119.2643 122.7007 116.7609 120.5384 119.8033 119.6265 120.5699 121.0071 119.0198 119.9684 118.8576 119.9836 121.1569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 38 38 12 12 12 28 28 28 5 5 28 28 23 23 10 10 3 3 7 7 27 27 3 3 6 6 27 27 5 5 9 9 5 5 8 8 5 5 15 15 5 5 14 14 2 2 6 6 6 6 29 29 4 4 8 8 10 10 16 16 10 10 13 13 3 3 20 20 3 3 19 19 7 7 31 31 7 7 32 32 11 11 33 33 14 14 34 34 15 15 35 35 1 1 12 12 12 12 36 36 16 16 39 39 19 19 41 41 20 20 42 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 8 8 5 5 5 5 5 5 12 12 12 12 10 10 23 23 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 6 10 6 7 27 6 7 27 19 20 19 20 8 11 22 40 8 9 8 9 8 9 14 15 14 15 14 15 2 10 2 10 13 29 13 29 17 31 17 31 18 32 18 32 4 11 4 11 11 30 11 30 13 16 13 16 9 30 9 30 22 33 22 33 1 24 1 24 25 36 25 36 21 34 21 34 21 35 21 35 23 39 23 39 18 37 18 37 17 37 17 37 26 41 26 41 26 42 26 42 4 40 4 40 25 43 25 43 24 43 24 -178.7861 0.6663 159.4001 -75.6468 43.3201 -28.8526 96.1005 -144.9326 -177.7896 1.2783 10.5934 -170.3387 179.956 -0.0288 -0.0213 179.9372 39.5391 -142.6309 -87.7644 90.0656 156.6905 -25.4796 138.0942 -43.0769 -96.4065 82.4224 18.6121 -162.5589 -2.1437 178.4306 179.9854 0.5598 -178.0948 2.0569 -0.1301 -179.9784 178.4805 -1.8081 -0.3668 179.3446 -178.5556 1.7199 0.2834 -179.4411 -0.1019 179.8835 179.3614 -0.6533 -0.2194 -179.8548 179.6268 -0.0086 -179.7285 0.0393 0.2875 -179.9447 0.1354 179.7731 -179.6087 0.029 -0.0001 -179.9859 179.7478 -0.238 -1.7246 178.276 179.1491 -0.8503 -177.9088 4.0645 1.2064 -176.8204 0.1777 179.6784 -179.5338 -0.0332 -0.0125 -179.8358 179.7086 -0.1148 -0.0458 -179.9974 179.9398 -0.0118 0.0969 179.7107 -179.4034 0.2104 -0.1792 -179.7928 179.6439 0.0303 179.955 0.1439 -0.0456 -179.8568 -0.6877 -179.8963 177.3394 -1.8692 0.059 -179.898 -179.9884 0.0545 0.6188 -179.8704 -179.5718 -0.061 -0.2608 -179.7656 178.9404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.1521999999997 AuxInfo=1/0/N:21,17,18,26,25,22,14,15,16,24,20,13,9,23,7,11,6,19,12,5,10,8,1,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2/rA:43BrONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s6;s4s8;s10;s3;s9s11;s7;s7;s11;s14;s15;s1s12;s12;s17s18;s16;s4s22;s19;s20;s24s25;s5;s3;s9;s13;s14;s15;s16;s17;s18;s20;s21;s2;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.048580 0.000000 2.966551 2.816270 0.000000 6.292622 2.787258 5.256600 0.000000 4.428492 2.899100 1.488125 5.001721 0.000000 5.005381 2.371267 2.462581 3.711437 1.518865 0.000000 5.195487 3.307719 2.524629 5.510531 1.525441 2.486273 0.000000 4.868357 1.368416 3.007244 2.432432 2.569410 1.387845 3.242676 0.000000 6.211057 3.664194 3.626391 4.197785 2.521393 1.426529 3.417840 2.413624 0.000000 5.983437 2.436918 4.384995 1.390492 3.891734 2.467646 4.530474 1.444098 2.808213 0.000000 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3.976494 4.943856 2.092076 4.907651 4.283202 3.035083 6.260100 5.325896 4.386216 2.615796 3.365694 5.370003 6.663506 5.909709 3.997015 4.511127 4.772680 2.986637 0.000000 6.617627 4.533462 3.869199 5.290099 2.673927 2.166635 3.528701 3.393749 1.092571 3.900746 3.419326 4.825706 2.138398 3.662017 4.725908 4.653047 4.921844 5.757224 6.082268 4.945383 5.841976 5.833601 6.064152 7.171881 6.231659 7.236635 2.249576 4.422596 0.000000 8.056369 5.270131 5.703374 4.629195 4.667021 3.440015 5.440033 3.901789 2.145704 3.432327 2.171315 6.897555 1.088466 5.692459 6.319604 2.754889 6.748521 7.286449 7.994673 7.276510 7.479392 4.113954 4.863267 9.211236 8.591820 9.479163 4.592339 5.911567 2.473189 0.000000 6.845300 5.230623 3.967453 6.991773 2.720652 3.556740 2.166787 4.737940 3.676652 5.784141 5.839604 4.293138 4.883923 1.087986 3.413025 7.161385 2.153085 3.883628 5.696230 3.751840 3.405634 8.139366 8.024495 6.480200 4.855593 6.125487 2.331948 4.723265 3.160752 5.349022 0.000000 4.335294 2.220922 2.803097 4.767910 2.763581 3.219074 2.164304 3.038275 4.554938 4.300182 5.367947 3.525918 5.453004 3.414776 1.092496 6.625562 3.888924 2.161212 4.230918 4.275099 3.412754 6.915084 6.055553 5.375749 5.402905 5.881088 3.823201 2.451524 5.081068 6.473299 4.318424 0.000000 9.047200 5.842430 7.223007 3.921420 6.417497 4.933582 7.106020 4.642319 4.122994 3.425029 2.180414 8.568227 2.757698 7.601321 7.604238 1.090337 8.507796 8.512899 9.464489 9.231284 8.932963 2.151320 3.427252 10.789713 10.582643 11.302178 6.670297 7.087609 4.835129 2.544677 7.505423 7.498879 0.000000 8.356546 6.515378 5.769482 8.283175 4.679655 5.450047 3.411674 6.299625 5.729939 7.287548 7.479669 5.937993 6.743318 2.157189 3.884935 8.688041 1.088433 3.406650 7.196331 5.316768 2.159099 9.513194 9.291753 7.828123 6.143468 7.362123 4.651940 6.328289 5.401146 7.205841 2.475998 4.977341 9.068637 0.000000 6.465761 4.488403 5.041912 6.534026 4.706821 5.243714 3.409649 5.157362 6.336552 6.191230 7.131183 5.405947 7.176284 3.884495 2.156648 8.267227 3.407359 1.088817 6.099567 5.690118 2.159658 8.506950 7.674713 6.935298 6.573841 7.150277 5.550744 4.878445 6.712006 8.084874 4.972444 2.483746 9.077485 4.307117 0.000000 5.017163 5.249971 2.763271 7.613307 2.639144 4.107706 2.813427 5.188793 4.713360 6.524740 6.899826 2.175479 6.086901 2.883994 3.796687 8.326453 3.893948 4.607838 3.420372 1.086158 4.650438 9.177963 8.817557 3.901914 2.150011 3.412738 2.160999 3.726481 4.298053 6.721316 2.750427 4.295967 8.820737 4.437115 5.521350 0.000000 8.209045 6.240086 6.180131 8.103091 5.416425 6.100467 3.891230 6.470343 6.800671 7.461659 8.028811 6.379899 7.708408 3.409356 3.409729 9.174872 2.160010 2.159943 7.363219 6.119004 1.088072 9.681928 9.152010 8.022810 6.896920 7.811138 5.863889 6.392957 6.840364 8.392384 4.302781 4.310634 9.769750 2.487808 2.488750 5.582792 0.000000 4.432453 1.006859 3.739018 2.287833 3.901619 3.228003 4.244540 1.974313 4.387396 2.481743 3.891260 4.939386 4.652982 5.551388 3.751090 4.817892 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.1521999999997 AuxInfo=1/0/N:21,17,18,26,25,22,14,15,16,24,20,13,9,23,7,11,6,19,12,5,10,8,1,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2/rA:43BrONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s6;s4s8;s10;s3;s9s11;s7;s7;s11;s14;s15;s1s12;s12;s17s18;s16;s4s22;s19;s20;s24s25;s5;s3;s9;s13;s14;s15;s16;s17;s18;s20;s21;s2;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.026923 0.000000 3.160808 2.792065 0.000000 6.201166 2.638216 5.152085 0.000000 4.605399 3.007638 1.466540 4.968811 0.000000 5.173122 2.454981 2.473935 3.684934 1.535231 0.000000 5.478816 3.625460 2.531689 5.604576 1.548555 2.525372 0.000000 4.936511 1.393390 2.966903 2.382402 2.587564 1.401533 3.376469 0.000000 6.451090 3.729052 3.714068 4.180886 2.563090 1.434994 3.366800 2.421513 0.000000 6.042988 2.400663 4.363968 1.384597 3.904278 2.471060 4.623187 1.436649 2.799719 0.000000 7.182233 3.732319 5.184280 2.492290 4.427721 2.894362 5.143579 2.497856 2.446541 1.437171 0.000000 2.949590 4.057912 1.388612 6.485125 2.514949 3.774279 3.277789 4.351423 4.873837 5.736156 6.520697 0.000000 7.339808 4.234932 4.896225 3.759501 3.873763 2.492943 4.597029 2.843955 1.398238 2.459018 1.431089 6.128936 0.000000 6.751639 4.953029 3.728554 6.664064 2.568747 3.422793 1.415778 4.483278 3.761059 5.563023 5.783786 4.238115 4.968867 0.000000 5.385387 3.428383 3.025001 5.542455 2.578455 3.305067 1.416706 3.634404 4.363532 4.854006 5.641906 3.738276 5.411593 2.442883 0.000000 8.312725 4.836607 6.560889 2.852210 5.858033 4.323549 6.525554 3.771839 3.796345 2.438783 1.432924 7.899772 2.547333 7.121324 6.933161 0.000000 7.752372 5.872821 4.909524 7.523701 3.874781 4.639394 2.458368 5.525540 4.954515 6.526477 6.758082 5.328583 6.020710 1.413485 2.827601 8.008932 0.000000 6.591495 4.654495 4.393712 6.547753 3.876445 4.549423 2.452473 4.858113 5.423566 5.930625 6.634877 4.935110 6.389093 2.818257 1.411648 7.840381 2.445310 0.000000 1.977409 4.609246 2.458862 7.039221 3.825426 4.893070 4.585860 5.188778 6.061834 6.509496 7.436142 1.430598 7.217306 5.616808 4.779908 8.742633 6.623300 5.924993 0.000000 4.265874 5.229817 2.473591 7.592994 2.968433 4.430636 3.391706 5.310586 5.276733 6.688459 7.279263 1.431558 6.637906 3.893885 4.087852 8.698297 4.901856 5.052716 2.427134 0.000000 7.685790 5.751392 5.180845 7.474036 4.388858 5.103853 2.840568 5.684290 5.676493 6.688553 7.140859 5.624187 6.659996 2.447279 2.452636 8.340118 1.413562 1.415356 6.759451 5.408796 0.000000 8.415679 4.935394 7.098188 2.439077 6.604490 5.098964 7.244450 4.198921 4.889631 2.763474 2.448085 8.450998 3.796327 8.004540 7.420049 1.399372 8.834897 8.307081 9.135213 9.406293 8.975098 0.000000 7.419280 3.984005 6.452795 1.346597 6.190121 4.803507 6.809718 3.617513 5.008610 2.337103 2.814816 7.787690 4.240723 7.767196 6.774492 2.447403 8.582779 7.693416 8.331373 8.875290 8.550870 1.432367 0.000000 2.915150 6.005126 3.753758 8.437390 5.003087 6.186559 5.633740 6.574811 7.275827 7.899037 8.782189 2.489107 8.479618 6.486953 5.838603 10.098005 7.400720 6.834706 1.403614 2.821616 7.558793 10.517887 9.722978 0.000000 4.772185 6.493838 3.756928 8.905606 4.375719 5.823228 4.707478 6.669751 6.630329 8.046323 8.647654 2.477313 7.988042 5.061522 5.285066 10.058354 5.904564 6.093091 2.795069 1.408148 6.376930 10.754408 10.194186 2.435176 0.000000 4.251102 6.838454 4.271599 9.294675 5.235603 6.590150 5.695091 7.227432 7.530556 8.593632 9.334390 2.883419 8.830045 6.262073 6.066256 10.707296 7.097335 6.920778 2.438951 2.455388 7.400316 11.273337 10.590371 1.415434 1.412884 0.000000 5.146134 4.014165 2.094743 5.764346 1.109861 2.131237 2.153899 3.413016 2.604164 4.582342 4.831945 2.703312 3.991448 2.614909 3.438970 6.250692 4.020636 4.595627 4.075042 2.725072 4.832101 7.154589 6.907998 5.072577 4.057424 5.073751 0.000000 2.642153 2.021679 1.025273 4.470768 2.139034 2.601902 3.114833 2.568810 3.967522 3.910333 4.946490 2.086493 4.947666 4.447881 3.263721 6.237525 5.547742 4.646990 2.655912 3.382660 5.631729 6.588861 5.790637 4.054079 4.560292 4.844172 2.951231 0.000000 6.910599 4.617506 3.991782 5.276746 2.719677 2.173113 3.411030 3.405926 1.096473 3.896154 3.437493 4.933721 2.155874 3.436574 4.636237 4.695204 4.661633 5.602877 6.219757 5.039627 5.618450 5.881862 6.087880 7.304196 6.321818 7.356161 2.332108 4.484758 0.000000 8.333665 5.330158 5.831299 4.670782 4.732591 3.479497 5.390313 3.939000 2.169708 3.457222 2.192519 6.990775 1.095229 5.531103 6.298912 2.818397 6.524785 7.185942 8.118767 7.364876 7.289797 4.202473 4.934712 9.328711 8.675622 9.586354 4.662236 5.966239 2.486615 0.000000 7.122077 5.477850 4.013576 7.029466 2.762966 3.544512 2.180031 4.806225 3.543147 5.804437 5.808122 4.445029 4.773650 1.098587 3.439224 7.137795 2.177279 3.916816 5.868899 3.923170 3.440568 8.160336 8.074861 6.673316 5.037880 6.330013 2.363156 4.837574 2.919774 5.175276 0.000000 4.603233 2.690427 2.758685 5.000649 2.769806 3.330876 2.173607 3.284707 4.602725 4.526808 5.547372 3.552735 5.556816 3.433192 1.095417 6.794052 3.922991 2.182076 4.350389 4.254295 3.447449 7.104754 6.282071 5.502651 5.426769 5.977770 3.794128 2.667513 5.066639 6.545548 4.340824 0.000000 9.234737 5.837535 7.335378 3.948099 6.514650 5.005702 7.163101 4.678258 4.199218 3.441865 2.192512 8.641119 2.815796 7.588747 7.691516 1.095922 8.455847 8.546966 9.550017 9.330041 8.903489 2.174373 3.449393 10.874625 10.679975 11.401321 6.764335 7.111938 4.923024 2.644239 7.483312 7.661352 0.000000 8.740177 6.900043 5.844757 8.425250 4.746992 5.470965 3.449233 6.446593 5.566611 7.369196 7.441472 6.182249 6.578226 2.179092 3.923566 8.644820 1.095995 3.440329 7.499237 5.575830 2.179967 9.557265 9.422935 8.184411 6.461493 7.734280 4.702381 6.545911 5.110480 6.930003 2.504769 5.018935 8.980556 0.000000 6.844442 4.982602 5.066015 6.824492 4.751707 5.336283 3.443295 5.408323 6.296792 6.412000 7.241601 5.575528 7.169466 3.914199 2.174682 8.365111 3.438776 1.095955 6.381124 5.814287 2.179576 8.674465 7.940634 7.261560 6.769807 7.449116 5.562921 5.153405 6.580502 8.008573 5.012749 2.511136 9.131894 4.346840 0.000000 5.132963 5.331203 2.723314 7.552376 2.631960 4.112705 2.815701 5.186876 4.766005 6.520466 6.952941 2.185037 6.161619 2.994366 3.761578 8.382815 4.028519 4.623139 3.425665 1.093260 4.740591 9.203715 8.796802 3.914025 2.163830 3.437085 2.184379 3.730355 4.375936 6.803995 2.898978 4.192354 8.934810 4.612049 5.518483 0.000000 8.635117 6.714269 6.247184 8.343981 5.484679 6.161253 3.936394 6.685795 6.679308 7.621035 8.049693 6.632115 7.593142 3.441625 3.445364 9.182180 2.180813 2.182776 7.712958 6.355991 1.095831 9.784065 9.368644 8.438618 7.217395 8.225395 5.906164 6.671749 6.602256 8.172007 4.346585 4.353413 9.716771 2.513565 2.512833 5.690915 0.000000 4.493326 1.011415 3.762321 1.988885 3.990248 3.236529 4.561864 1.921642 4.338598 2.306891 3.742734 4.986087 4.557340 5.856721 4.245954 4.598406 6.705088 5.351272 5.388863 6.208884 6.491949 4.418097 3.276877 6.772584 7.443090 7.702535 4.970636 2.910889 5.323877 5.631098 6.393835 3.449405 5.665722 7.727671 5.542007 6.340034 7.395278 0.000000 9.397228 5.980835 8.184733 3.408690 7.692668 6.181027 8.313701 5.290839 5.894639 3.856421 3.450738 9.532049 4.713466 9.035714 8.467968 2.176817 9.825981 9.304916 10.187479 10.493054 9.952282 1.094023 2.186464 11.566459 11.837065 12.342802 8.220331 7.658374 6.845601 4.952558 9.175062 8.150003 2.525602 10.515063 9.634798 10.286568 10.721337 5.396473 0.000000 7.773461 4.558575 7.175090 2.083581 7.052379 5.742699 7.631932 4.465709 6.062037 3.320062 3.910031 8.471029 5.334877 8.655784 7.447776 3.442237 9.417072 8.317686 8.884003 9.635734 9.264496 2.201313 1.095323 10.261009 10.920655 11.218767 7.832359 6.415751 7.149241 6.022022 9.033233 6.851388 4.361088 10.292101 8.441595 9.630793 10.040274 3.692293 2.523743 0.000000 2.984240 6.596229 4.622544 8.968063 5.958371 7.045221 6.615550 7.289436 8.173471 8.560278 9.514674 3.469505 9.316344 7.531867 6.706334 10.778020 8.420181 7.685800 2.164730 3.915729 8.492409 11.097725 10.227101 1.094252 3.434178 2.185473 6.086736 4.745696 8.268501 10.190054 7.750486 6.255043 11.591160 9.226878 8.011675 5.008089 9.345086 7.262017 12.119130 10.677955 0.000000 5.867985 7.383519 4.634163 9.751468 5.007953 6.478092 5.169190 7.450418 7.136616 8.811110 9.302536 3.459770 8.516403 5.233891 5.832387 10.722346 5.948962 6.478152 3.890839 2.163574 6.536522 11.505447 11.024991 3.432088 1.095881 2.178089 4.537586 5.511680 6.679529 9.113410 5.093713 6.138493 11.274681 6.333569 7.201627 2.474030 7.292996 8.358706 12.587286 11.796925 4.347647 0.000000 5.093269 7.911925 5.365682 10.370274 6.307198 7.672436 6.711710 8.319840 8.578205 9.681484 10.412092 3.977586 9.882771 7.188815 7.059598 11.782017 7.945245 7.824405 3.430057 3.450707 8.243332 12.350895 11.662963 2.179143 2.189333 1.094182 6.092016 5.921065 8.354188 10.611316 7.223676 6.990463 12.463390 8.511425 8.314814 4.343480 9.003332 8.759933 13.416538 12.276103 2.518786 2.526464 0.000000 0.2156030 0.1201612 0.0903716 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= 281 282 283 283 283 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 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= 17955 NPrTT= 91960 LenC2= 15431 LenP2D= 48176. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 295 RedAO= T EigKep= 3.31D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 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= 281 281 281 281 282 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1044.91939770822 -1045.04787939738 -0.128481689168 -1045.21240507479 -0.164525677403 -1045.22600505647 -0.013599981684 -1045.26827527362 -0.042270217154 -1045.27072549511 -0.002450221486 -1045.27090034220 -0.000174847091 -1045.27092988919 -0.000029546983 -1045.27093616623 -0.000006277043 -1045.27093623122 -0.000000064991 -1045.27093629215 -0.000000060927 -1045.27093629587 -0.000000003723 -1045.27093629609 -0.000000000217 -1045.27093629619 -0.000000000100 -1045.27093629619 -0.000000000006 -1045.27093630 15 1.032018403260e+03 -6.656720801694e+03 2.464175232836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 283251 IEndB= 283251 NGot= 402653184 MDV= 402473894 LenX= 402473894 LenY= 402386428 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. 1.55819436e+00 -8.58734706e-01 -4.55954239e-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 35 8 7 7 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 0.008788784 0.021105485 0.016035593 -0.002378868 0.013677003 0.026051506 0.000782461 -0.018973509 -0.002864270 -0.022168510 -0.001263946 0.002444260 -0.008686893 0.013560758 -0.005296698 -0.002002177 -0.003325253 -0.017116190 -0.001103814 0.003110336 -0.009755278 0.015562585 0.000904856 -0.002502070 -0.011831442 -0.001658894 0.000274788 -0.007766921 0.002963364 0.010193932 0.007048527 -0.003252144 -0.009893877 0.019655718 0.005038309 0.002781079 0.016565098 -0.000068730 -0.003432829 0.000122817 -0.001322753 -0.002240047 0.000514577 0.007527533 0.009349238 -0.010830047 -0.006933694 -0.014878380 -0.001666348 -0.009223519 -0.005191905 0.000492837 0.001143816 0.008071895 -0.006340488 -0.008555446 -0.006833170 0.005507914 -0.003013464 -0.000783800 -0.002559017 -0.009250839 0.004800482 0.008067808 0.007963564 0.018074061 0.014843459 0.001926707 0.000790364 -0.003567857 0.009233538 0.006303993 -0.008458449 -0.005283017 -0.005828972 -0.010027182 -0.001031700 -0.003449430 0.006379999 0.000225097 0.012652892 -0.001679054 0.001395587 -0.004481943 -0.001268205 -0.000572607 -0.001657151 0.002260300 -0.001330076 -0.004314370 0.000020224 0.001021311 -0.006756111 -0.001454271 0.000024690 -0.000749162 0.002248974 -0.000927079 -0.002992326 -0.001467597 -0.004514003 -0.002427910 -0.000171957 0.000030442 0.004818521 0.001632581 -0.003516321 -0.001170147 -0.001502353 -0.004552365 0.002544478 0.001062189 -0.003941270 -0.009333907 0.003991065 0.000483742 0.000182061 -0.000893340 -0.000232692 -0.000390776 -0.000270098 0.002285028 0.001272891 -0.001828370 -0.002458688 -0.001822507 -0.005624658 0.001580843 -0.000478809 0.026051506 0.007543799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1045.28634815518 -1045.28636937487 -0.000021219688 -1045.28636937160 0.000000003270 -1045.28636944727 -0.000000075678 -1045.28636947624 -0.000000028965 -1045.28636947820 -0.000000001963 -1045.28636947834 -0.000000000135 -1045.28636947835 -0.000000000011 -1045.28636947833 0.000000000019 -1045.28636948 9 1.031135011880e+03 -6.606429739706e+03 2.439457801406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 283251 IEndB= 283251 NGot= 402653184 MDV= 402473894 LenX= 402473894 LenY= 402386428 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.799159 -14.027267 -14.003855 -9.980358 -9.959323 -9.958665 -9.957972 -9.950245 -9.943164 -9.942242 -9.941971 -9.934387 -9.934182 -9.926799 -9.920922 -9.914870 -9.907118 -9.906794 -9.905303 -9.904497 -9.904294 -9.900196 -9.898725 -9.895610 -9.892413 -0.984422 -0.887656 -0.859964 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0.227776 0.234928 0.237996 0.244915 0.248777 0.252858 0.262335 0.270550 0.271199 0.276521 0.282928 0.288336 0.293500 0.297694 0.299210 0.306912 0.314291 0.321258 0.324663 0.330093 0.333306 0.335377 0.342184 0.345584 0.348225 0.350982 0.357504 0.360024 0.362007 0.366720 0.369259 0.372058 0.376373 0.381923 0.383190 0.384725 0.391877 0.392745 0.400295 0.402605 0.405976 0.408684 0.412129 0.417853 0.424505 0.426860 0.430360 0.434053 0.441732 0.443115 0.453928 0.461563 0.466629 0.472181 0.475879 0.482286 0.491017 0.495885 0.511945 0.519373 0.522083 0.538300 0.541338 0.550523 0.560380 0.565331 0.571143 0.579078 0.579651 0.597224 0.603986 0.614657 0.619152 0.627559 0.631006 0.632844 0.637831 0.652968 0.659662 0.663744 0.669137 0.696083 0.702960 0.715036 0.724171 0.727406 0.745752 0.749824 0.754683 0.766924 0.783176 0.796464 0.824857 0.861210 0.879138 0.887564 0.902104 0.913557 0.917392 0.925420 0.933978 0.944547 0.953129 0.955887 0.967851 0.974470 0.992789 1.005266 1.016480 1.017583 1.033770 1.050896 1.072501 1.095946 1.104873 1.111513 1.126707 1.132628 1.140916 1.156168 1.163352 1.188981 1.205777 1.214988 1.232886 1.243193 1.255162 1.289872 1.333686 1.354958 1.387768 1.394835 1.438758 1.477803 1.484858 1.523114 1.621785 1.804654 8.065909 22.259458 22.307725 22.374959 22.443501 22.532270 22.546346 22.554153 22.558751 22.578998 22.585876 22.601270 22.640718 22.658050 22.661713 22.682400 22.690352 22.695767 22.710250 22.731095 22.769631 22.788961 22.800660 31.520179 31.586090 41.545782 29.116255 22.046040 22.044927 15.953213 15.955574 15.951375 15.957676 15.956605 15.956438 15.953762 15.953999 15.955273 15.953681 15.954513 15.954365 15.954667 15.955402 15.955218 15.956141 15.955825 15.955201 15.954244 15.955894 15.954734 15.956147 2.508385 1.890362 1.778557 1.546630 1.463010 1.438624 1.673822 0.924060 1.624884 1.685741 1.710518 1.610656 1.639703 1.553072 1.606162 1.603649 1.576376 1.576527 1.466137 1.467136 1.489487 1.490677 1.449390 1.584821 1.343188 1.346867 1.058572 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1.749459 1.777439 1.801399 1.841950 1.553751 1.691330 1.724763 1.970281 1.794566 1.789194 2.015889 1.720809 1.801824 1.770924 1.991645 1.767670 2.122724 1.967043 2.104881 1.964396 1.878097 2.091517 1.549274 2.132085 1.994278 2.051410 2.227687 2.279238 1.787534 1.798771 2.542906 1.806225 1.928569 1.870932 2.151044 1.980635 2.284897 2.420067 2.294575 2.287489 3.293696 2.876893 3.303195 2.210549 1.944162 2.257884 2.031239 2.394752 1.983956 2.503298 2.682494 2.423436 2.489416 2.259850 2.016069 2.031749 2.347393 2.443450 2.601990 2.188271 2.301432 2.749947 2.774209 2.619281 2.797308 2.890826 2.848549 2.813173 2.913961 2.877425 2.851950 2.881344 2.730817 2.915569 2.874978 2.861058 2.894422 2.892775 2.931562 2.948860 2.962892 2.925591 2.815468 2.829323 2.891570 2.885966 2.763671 2.635906 2.724816 2.933012 2.621619 2.829504 2.801362 2.689531 2.915337 2.971692 2.806287 2.975957 3.007173 2.911520 2.961610 3.467434 3.198168 3.053410 3.965163 5.170068 3.560450 57.408991 57.408519 57.405648 57.408408 57.401877 57.405239 57.407414 57.406157 57.407946 57.406133 57.408759 57.406182 57.387692 57.391459 57.394644 57.397468 57.390817 57.390518 57.400905 57.382784 57.380116 57.387467 80.069177 80.070368 105.843505 1.031135011880D+03 PT8717S 2018-02-23T18:52:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br O N N 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 -0.009553 -0.482801 -0.445042 -0.070293 -0.466099 0.434648 0.522927 0.091517 -0.454697 -0.129497 0.485865 0.632368 -0.468235 -0.446892 -0.348285 -0.325854 -0.234479 -0.255941 -0.487305 -0.336574 -0.245915 -0.184804 -0.383278 -0.192730 -0.240970 -0.268469 0.225526 0.341959 0.232614 0.237615 0.228594 0.273934 0.253708 0.226896 0.228500 0.256908 0.231019 0.392747 0.236228 0.245544 0.240893 0.224439 0.233265 0.00000 -9.95866 -9.95797 -9.95025 -9.94316 -9.94224 -9.94197 -9.93439 -9.93418 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1.18898 1.20578 1.21499 1.23289 1.24319 1.25516 1.28987 1.33369 1.35496 1.38777 1.39484 1.43876 1.47780 1.48486 1.52311 1.62178 1.80465 8.06591 22.25946 22.30772 22.37496 22.44350 22.53227 22.54635 22.55415 22.55875 22.57900 22.58588 22.60127 22.64072 22.65805 22.66171 22.68240 22.69035 22.69577 22.71025 22.73109 22.76963 22.78896 22.80066 31.52018 31.58609 41.54578 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 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0.21998 0.63175 0.14043 -0.09826 0.23153 0.00789 -0.50375 0.44591 -0.39986 -0.05401 -0.15988 0.21291 0.15163 -0.01774 -0.22512 -0.24113 0.18181 -0.07240 0.31198 -0.19337 -0.71858 -0.48455 0.31585 -0.40266 -0.01032 0.02066 -0.13693 0.46280 0.19916 0.42846 -0.42055 -0.43301 0.03231 0.13516 1.53318 0.63856 -0.44113 -0.40455 0.75135 -0.34932 -2.40036 -1.46403 0.66012 0.47015 0.95803 -0.38912 0.80202 0.06532 0.46517 1.17671 -0.73521 0.33411 -1.68482 0.63590 -1.36013 -1.76132 -0.26302 -0.57745 0.03221 -0.31131 -0.03608 -0.04628 0.01581 0.00408 0.01111 -0.09461 0.04279 0.01638 0.03227 -0.09750 0.00324 0.00848 0.03250 -0.03346 -0.02509 -0.02068 -0.04045 0.01251 0.00445 0.00591 0.05099 -0.00117 0.00004 -0.03385 0.00532 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21315 0.78537 1.24243 1.19563 1.22690 0.43931 0.41408 0.44955 0.02427 0.01994 0.02129 1.13227 0.85946 0.94061 0.92024 1.17740 1.22228 1.06272 0.40679 0.44923 0.30043 1.15903 0.83119 0.80575 0.77488 0.97380 1.03635 1.12471 0.14960 0.26173 0.35471 1.15968 0.83041 0.87545 0.76268 1.01125 0.89852 1.03152 0.07773 0.26011 0.21762 1.17429 0.81393 0.71840 0.75215 0.86150 0.82797 0.92575 0.09247 0.04605 0.20083 1.17433 0.81385 0.74735 0.42964 0.89484 0.82376 0.88244 -0.17748 0.11742 -0.12848 1.17443 0.81388 0.75543 0.39611 0.77087 0.88823 0.91384 0.19750 -0.15682 -0.26483 1.17438 0.81369 0.76468 0.38370 0.91437 0.82543 0.80956 0.07163 0.14458 0.04652 1.17439 0.81397 0.75177 0.57337 0.92917 0.79321 0.88465 0.11696 0.21728 0.16615 1.17427 0.81375 0.75322 0.42616 0.91630 0.82699 0.86581 0.02922 0.19797 0.10162 1.17433 0.81386 0.75745 0.42036 0.92026 0.81029 0.88614 -0.16561 0.08928 -0.19713 1.17438 0.81407 0.76770 0.27789 0.84866 0.89073 0.83875 -0.03928 -0.21923 0.04996 1.17433 0.81405 0.74556 0.56822 0.92032 0.81559 0.89195 0.16821 0.21791 0.14656 1.17438 0.81405 0.75026 0.55541 0.77579 0.91081 0.92985 0.24737 0.05797 0.21300 1.17438 0.81399 0.75254 0.56655 0.75965 0.93663 0.91863 0.21709 0.12374 0.08815 1.17442 0.81400 0.75813 0.54171 0.92243 0.77911 0.89804 0.06396 0.20532 0.17175 1.17442 0.81415 0.75505 0.52400 0.76267 0.92124 0.92021 0.24024 0.11795 -0.00061 1.17442 0.81412 0.75533 0.52950 0.75742 0.90586 0.93996 0.23535 -0.02552 0.15094 1.17446 0.81395 0.73476 0.75171 0.88067 0.82736 0.83005 0.16638 0.07697 0.19869 1.17431 0.81412 0.74883 0.51657 0.90394 0.89777 0.83405 0.04222 0.18752 0.22993 1.17442 0.81417 0.75523 0.53811 0.76303 0.92383 0.91488 0.23941 0.11320 0.00576 1.17439 0.81416 0.75577 0.51612 0.94286 0.79696 0.87453 0.14395 0.17114 -0.00998 1.17443 0.81416 0.77030 0.50032 0.87017 0.79847 0.91134 0.15193 0.20322 0.17921 1.17440 0.81409 0.75726 0.51033 0.88787 0.90426 0.81996 -0.01139 0.16138 0.16506 1.17441 0.81412 0.75421 0.53049 0.90775 0.88573 0.81024 0.06066 0.08539 0.20880 1.17437 0.81421 0.75019 0.52332 0.91890 0.87524 0.82412 0.16521 0.05227 0.17478 0.51497 0.25224 0.47767 0.15353 0.51575 0.25618 0.51413 0.24874 0.51652 0.26480 0.51242 0.22874 0.51404 0.23349 0.51629 0.26005 0.51600 0.25864 0.51825 0.22841 0.51594 0.25633 0.45011 0.15883 0.51298 0.25361 0.51612 0.23349 0.51325 0.24631 0.51633 0.26263 0.51527 0.25467 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 Br O N N 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 -0.031919 -0.471432 -0.471745 -0.124973 -0.413346 0.422335 0.511365 0.051455 -0.420918 -0.105307 0.490768 0.596382 -0.462704 -0.428888 -0.351364 -0.328855 -0.229319 -0.237389 -0.454997 -0.349263 -0.242055 -0.179891 -0.373546 -0.183214 -0.231816 -0.272618 0.232791 0.368806 0.228073 0.237129 0.218682 0.258837 0.252463 0.223655 0.225360 0.253338 0.227725 0.391060 0.233412 0.250392 0.240439 0.221036 0.230055 0.00000 1.81584888e+00 -1.00931606e+00 -6.87489662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6154 -2.5654 -1.7474 5.5621 -133.4327 -160.5138 -151.5059 8.1546 1.1779 5.8745 15.0514 -12.0297 -3.0218 8.1546 1.1779 5.8745 228.9098 -145.9532 -22.2246 6.9400 7.3563 -37.7717 44.3120 -59.1963 2.1541 16.0727 -7955.5039 -4087.7846 -1355.3230 256.9155 75.4472 370.5554 -103.4785 -76.2278 -80.3739 -2249.7610 -1752.7830 -896.7626 77.8749 -12.6735 149.8455 0 -1045.2863695 3.583E-9 9.574E-6 11.1903656,-8.9437533,-2.2466123,6.0627602,0.8757594,4.3675438 C01 [X(C22H17Br1N2O1)] 1.8158489 -1.0093161 -0.6874897 @ 0.000003910 0.000000700 0.000002010 -0.000051221 -0.000015724 -0.000014580 0.000011118 0.000004546 -0.000015440 -0.000006593 -0.000011442 -0.000012368 -0.000012955 -0.000026286 0.000013377 -0.000000301 0.000014667 0.000014287 -0.000003178 0.000003117 -0.000023217 0.000003517 -0.000012594 -0.000021234 0.000004226 -0.000000212 -0.000000226 0.000007989 0.000008207 0.000010953 0.000004520 -0.000006158 -0.000007457 0.000006216 -0.000002545 0.000021964 -0.000007916 0.000006079 0.000008132 -0.000001735 0.000005921 -0.000000107 0.000002205 -0.000003043 0.000013084 -0.000002908 -0.000000065 0.000001529 -0.000002886 0.000000225 0.000008201 0.000001145 0.000007465 -0.000002946 -0.000017985 -0.000008086 -0.000008850 -0.000000446 -0.000000471 -0.000004517 -0.000000195 -0.000000461 -0.000011103 -0.000010597 -0.000000676 0.000002650 0.000017426 -0.000000147 0.000002560 0.000003538 0.000010267 0.000001897 0.000009593 0.000009486 0.000006810 0.000000997 -0.000001699 0.000002040 -0.000000253 0.000002675 -0.000005688 0.000000167 0.000003273 0.000004185 0.000004053 0.000000295 -0.000002548 -0.000002863 -0.000001640 -0.000000267 -0.000000322 0.000001330 0.000003210 0.000000423 -0.000002980 -0.000000386 0.000002750 0.000001665 0.000004738 -0.000000148 0.000002260 -0.000001001 -0.000001922 -0.000001862 -0.000003633 0.000001384 0.000001833 -0.000004606 -0.000000960 0.000001197 -0.000002750 0.000038502 0.000017129 0.000021312 -0.000000058 -0.000004086 -0.000002739 -0.000004347 -0.000001447 0.000002381 0.000002503 -0.000002246 0.000001056 0.000000852 0.000001369 0.000000046 0.000002755 0.000000163 -0.000000757 388.1521999999997 AuxInfo=1/0/N:21,17,18,26,25,22,14,15,16,24,20,13,9,23,7,11,6,19,12,5,10,8,1,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2/rA:43BrONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s6;s4s8;s10;s3;s9s11;s7;s7;s11;s14;s15;s1s12;s12;s17s18;s16;s4s22;s19;s20;s24s25;s5;s3;s9;s13;s14;s15;s16;s17;s18;s20;s21;s2;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000256750 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H17BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.1521999999997 0 1 AuxInfo=1/0/N:21,17,18,26,25,22,14,15,16,24,20,13,9,23,7,11,6,19,12,5,10,8,1,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2/rA:43BrONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s6;s4s8;s10;s3;s9s11;s7;s7;s11;s14;s15;s1s12;s12;s17s18;s16;s4s22;s19;s20;s24s25;s5;s3;s9;s13;s14;s15;s16;s17;s18;s20;s21;s2;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32552.inp" -scrdir="/scratch/" chk=000256750-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 000256750 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 79 16 14 14 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 78.9183361 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 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 3 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000037 0.117780 0.026427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.221479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2090.5505864556 295 687 295 89 89 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 0 388.1521999999997 AuxInfo=1/0/N:21,17,18,26,25,22,14,15,16,24,20,13,9,23,7,11,6,19,12,5,10,8,1,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2/rA:43BrONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s6;s4s8;s10;s3;s9s11;s7;s7;s11;s14;s15;s1s12;s12;s17s18;s16;s4s22;s19;s20;s24s25;s5;s3;s9;s13;s14;s15;s16;s17;s18;s20;s21;s2;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.026923 0.000000 3.160807 2.792065 0.000000 6.201166 2.638216 5.152086 0.000000 4.605399 3.007638 1.466540 4.968811 0.000000 5.173122 2.454981 2.473935 3.684935 1.535231 0.000000 5.478816 3.625461 2.531690 5.604576 1.548555 2.525371 0.000000 4.936511 1.393390 2.966902 2.382403 2.587563 1.401533 3.376468 0.000000 6.451091 3.729052 3.714069 4.180886 2.563090 1.434995 3.366800 2.421513 0.000000 6.042988 2.400663 4.363969 1.384597 3.904278 2.471060 4.623187 1.436650 2.799719 0.000000 7.182233 3.732319 5.184281 2.492290 4.427721 2.894363 5.143579 2.497857 2.446542 1.437171 0.000000 2.949590 4.057912 1.388612 6.485126 2.514949 3.774278 3.277789 4.351422 4.873838 5.736157 6.520697 0.000000 7.339808 4.234932 4.896226 3.759501 3.873763 2.492943 4.597029 2.843955 1.398238 2.459018 1.431089 6.128936 0.000000 6.751639 4.953030 3.728554 6.664064 2.568746 3.422793 1.415777 4.483277 3.761059 5.563023 5.783786 4.238114 4.968868 0.000000 5.385387 3.428383 3.025001 5.542456 2.578454 3.305066 1.416706 3.634403 4.363532 4.854007 5.641907 3.738275 5.411594 2.442883 0.000000 8.312725 4.836607 6.560890 2.852210 5.858033 4.323550 6.525554 3.771839 3.796345 2.438782 1.432924 7.899772 2.547333 7.121324 6.933161 0.000000 7.752372 5.872821 4.909524 7.523701 3.874781 4.639393 2.458368 5.525539 4.954515 6.526477 6.758083 5.328582 6.020710 1.413485 2.827600 8.008932 0.000000 6.591495 4.654495 4.393712 6.547753 3.876444 4.549422 2.452472 4.858112 5.423566 5.930625 6.634877 4.935110 6.389092 2.818256 1.411648 7.840380 2.445310 0.000000 1.977408 4.609246 2.458862 7.039221 3.825426 4.893070 4.585860 5.188778 6.061835 6.509496 7.436143 1.430599 7.217306 5.616808 4.779908 8.742634 6.623300 5.924993 0.000000 4.265874 5.229818 2.473591 7.592994 2.968433 4.430636 3.391706 5.310586 5.276733 6.688460 7.279263 1.431558 6.637906 3.893884 4.087851 8.698297 4.901855 5.052716 2.427135 0.000000 7.685791 5.751392 5.180845 7.474036 4.388858 5.103853 2.840568 5.684289 5.676494 6.688554 7.140859 5.624186 6.659997 2.447280 2.452637 8.340118 1.413562 1.415356 6.759451 5.408796 0.000000 8.415680 4.935393 7.098188 2.439077 6.604489 5.098964 7.244449 4.198921 4.889630 2.763473 2.448084 8.450998 3.796327 8.004540 7.420048 1.399372 8.834896 8.307080 9.135213 9.406293 8.975098 0.000000 7.419281 3.984005 6.452796 1.346597 6.190121 4.803508 6.809718 3.617514 5.008610 2.337102 2.814816 7.787690 4.240722 7.767197 6.774493 2.447403 8.582779 7.693416 8.331374 8.875291 8.550871 1.432367 0.000000 2.915150 6.005126 3.753758 8.437390 5.003087 6.186559 5.633740 6.574810 7.275827 7.899037 8.782189 2.489107 8.479617 6.486953 5.838602 10.098005 7.400719 6.834706 1.403613 2.821616 7.558793 10.517886 9.722978 0.000000 4.772184 6.493838 3.756927 8.905606 4.375718 5.823227 4.707479 6.669750 6.630329 8.046323 8.647654 2.477312 7.988042 5.061522 5.285065 10.058354 5.904563 6.093091 2.795069 1.408148 6.376930 10.754408 10.194186 2.435176 0.000000 4.251101 6.838453 4.271598 9.294674 5.235603 6.590149 5.695091 7.227431 7.530556 8.593632 9.334389 2.883419 8.830045 6.262072 6.066255 10.707295 7.097334 6.920778 2.438950 2.455388 7.400316 11.273337 10.590370 1.415434 1.412884 0.000000 5.146134 4.014165 2.094744 5.764346 1.109861 2.131236 2.153899 3.413016 2.604164 4.582342 4.831945 2.703312 3.991448 2.614909 3.438969 6.250692 4.020635 4.595626 4.075043 2.725072 4.832101 7.154588 6.907998 5.072577 4.057424 5.073751 0.000000 2.642153 2.021680 1.025272 4.470768 2.139034 2.601901 3.114833 2.568810 3.967522 3.910333 4.946491 2.086493 4.947666 4.447881 3.263721 6.237525 5.547741 4.646989 2.655912 3.382659 5.631729 6.588861 5.790637 4.054078 4.560290 4.844171 2.951231 0.000000 6.910599 4.617506 3.991782 5.276746 2.719677 2.173113 3.411030 3.405926 1.096472 3.896154 3.437493 4.933721 2.155874 3.436574 4.636236 4.695204 4.661633 5.602876 6.219758 5.039627 5.618450 5.881861 6.087881 7.304196 6.321818 7.356161 2.332107 4.484758 0.000000 8.333664 5.330158 5.831299 4.670782 4.732590 3.479497 5.390313 3.939000 2.169707 3.457221 2.192519 6.990775 1.095229 5.531103 6.298911 2.818397 6.524784 7.185941 8.118767 7.364875 7.289797 4.202473 4.934712 9.328711 8.675621 9.586353 4.662236 5.966238 2.486615 0.000000 7.122077 5.477850 4.013576 7.029465 2.762966 3.544512 2.180030 4.806224 3.543147 5.804437 5.808122 4.445029 4.773650 1.098587 3.439223 7.137795 2.177279 3.916816 5.868899 3.923169 3.440568 8.160335 8.074861 6.673315 5.037880 6.330013 2.363155 4.837573 2.919773 5.175275 0.000000 4.603233 2.690428 2.758685 5.000650 2.769805 3.330876 2.173607 3.284707 4.602725 4.526809 5.547373 3.552735 5.556816 3.433192 1.095417 6.794052 3.922990 2.182076 4.350389 4.254295 3.447449 7.104754 6.282071 5.502651 5.426768 5.977769 3.794128 2.667514 5.066639 6.545548 4.340824 0.000000 9.234737 5.837535 7.335378 3.948099 6.514649 5.005703 7.163101 4.678258 4.199218 3.441864 2.192511 8.641119 2.815796 7.588747 7.691516 1.095921 8.455847 8.546965 9.550017 9.330041 8.903489 2.174373 3.449393 10.874624 10.679974 11.401321 6.764334 7.111938 4.923023 2.644239 7.483311 7.661352 0.000000 8.740177 6.900043 5.844757 8.425250 4.746992 5.470964 3.449232 6.446592 5.566610 7.369196 7.441472 6.182249 6.578226 2.179092 3.923566 8.644820 1.095995 3.440329 7.499237 5.575829 2.179967 9.557264 9.422935 8.184411 6.461494 7.734280 4.702381 6.545911 5.110480 6.930002 2.504769 5.018934 8.980556 0.000000 6.844443 4.982603 5.066015 6.824492 4.751706 5.336282 3.443295 5.408322 6.296792 6.412000 7.241601 5.575527 7.169466 3.914199 2.174683 8.365111 3.438775 1.095955 6.381123 5.814287 2.179576 8.674465 7.940635 7.261559 6.769806 7.449115 5.562921 5.153405 6.580502 8.008572 5.012749 2.511136 9.131893 4.346839 0.000000 5.132963 5.331203 2.723313 7.552376 2.631960 4.112704 2.815701 5.186875 4.766005 6.520466 6.952941 2.185036 6.161619 2.994366 3.761577 8.382814 4.028519 4.623139 3.425665 1.093259 4.740591 9.203715 8.796802 3.914025 2.163830 3.437084 2.184379 3.730354 4.375936 6.803994 2.898978 4.192353 8.934809 4.612049 5.518483 0.000000 8.635118 6.714270 6.247185 8.343981 5.484679 6.161253 3.936394 6.685795 6.679309 7.621035 8.049694 6.632115 7.593143 3.441626 3.445365 9.182181 2.180813 2.182777 7.712959 6.355991 1.095831 9.784065 9.368645 8.438618 7.217395 8.225395 5.906164 6.671749 6.602256 8.172007 4.346586 4.353413 9.716771 2.513564 2.512833 5.690915 0.000000 4.493327 1.011415 3.762321 1.988885 3.990247 3.236528 4.561864 1.921642 4.338598 2.306891 3.742734 4.986087 4.557339 5.856721 4.245953 4.598406 6.705087 5.351271 5.388863 6.208884 6.491948 4.418097 3.276877 6.772584 7.443089 7.702534 4.970635 2.910889 5.323876 5.631097 6.393834 3.449405 5.665722 7.727670 5.542006 6.340034 7.395278 0.000000 9.397227 5.980834 8.184732 3.408690 7.692667 6.181027 8.313700 5.290840 5.894639 3.856420 3.450738 9.532049 4.713465 9.035713 8.467968 2.176817 9.825981 9.304916 10.187479 10.493053 9.952282 1.094023 2.186464 11.566458 11.837064 12.342801 8.220330 7.658374 6.845601 4.952558 9.175061 8.150003 2.525602 10.515062 9.634798 10.286567 10.721338 5.396473 0.000000 7.773461 4.558575 7.175090 2.083581 7.052379 5.742700 7.631932 4.465710 6.062037 3.320062 3.910031 8.471029 5.334877 8.655784 7.447777 3.442237 9.417072 8.317685 8.884004 9.635734 9.264496 2.201313 1.095323 10.261009 10.920654 11.218767 7.832359 6.415751 7.149240 6.022022 9.033233 6.851389 4.361088 10.292101 8.441596 9.630793 10.040275 3.692293 2.523743 0.000000 2.984240 6.596229 4.622543 8.968063 5.958371 7.045220 6.615550 7.289436 8.173471 8.560278 9.514674 3.469505 9.316344 7.531867 6.706334 10.778021 8.420180 7.685800 2.164729 3.915729 8.492409 11.097726 10.227101 1.094252 3.434177 2.185472 6.086736 4.745696 8.268501 10.190053 7.750486 6.255043 11.591159 9.226878 8.011675 5.008089 9.345086 7.262017 12.119129 10.677955 0.000000 5.867985 7.383519 4.634163 9.751469 5.007954 6.478092 5.169190 7.450417 7.136616 8.811110 9.302536 3.459770 8.516403 5.233891 5.832386 10.722346 5.948962 6.478152 3.890840 2.163574 6.536522 11.505447 11.024991 3.432088 1.095882 2.178090 4.537586 5.511680 6.679528 9.113410 5.093713 6.138493 11.274680 6.333569 7.201626 2.474030 7.292996 8.358706 12.587286 11.796925 4.347647 0.000000 5.093269 7.911926 5.365682 10.370275 6.307199 7.672436 6.711710 8.319840 8.578205 9.681485 10.412093 3.977586 9.882772 7.188814 7.059598 11.782018 7.945245 7.824405 3.430057 3.450708 8.243332 12.350895 11.662963 2.179144 2.189333 1.094183 6.092017 5.921065 8.354189 10.611316 7.223676 6.990463 12.463390 8.511425 8.314814 4.343480 9.003332 8.759933 13.416538 12.276103 2.518786 2.526464 0.000000 C22H17BrN2O 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 0 388.1521999999997 AuxInfo=1/0/N:21,17,18,26,25,22,14,15,16,24,20,13,9,23,7,11,6,19,12,5,10,8,1,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2/rA:43BrONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s6;s4s8;s10;s3;s9s11;s7;s7;s11;s14;s15;s1s12;s12;s17s18;s16;s4s22;s19;s20;s24s25;s5;s3;s9;s13;s14;s15;s16;s17;s18;s20;s21;s2;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156030 0.1201612 0.0903716 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= 17955 NPrTT= 91960 LenC2= 15431 LenP2D= 48176. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 295 RedAO= T EigKep= 3.31D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 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= 281 281 281 281 281 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1044.96311014825 -1045.08052948572 -0.117419337470 -1045.22260713963 -0.142077653901 -1045.23137093425 -0.008763794627 -1045.28315415067 -0.051783216420 -1045.28608069869 -0.002926548016 -1045.28631298607 -0.000232287384 -1045.28635081054 -0.000037824466 -1045.28636169840 -0.000010887858 -1045.28636183949 -0.000000141099 -1045.28636196152 -0.000000122022 -1045.28636196824 -0.000000006720 -1045.28636196870 -0.000000000465 -1045.28636196878 -0.000000000078 -1045.28636196876 0.000000000016 -1045.28636197 15 1.031134961412e+03 -6.606429443290e+03 2.439457533454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 283735 IEndB= 283735 NGot= 402653184 MDV= 402473410 LenX= 402473410 LenY= 402385944 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. 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= 402652455 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= 750000000 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. 130 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 7.42D+02 1.24D+01. AX will form 130 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.59D+02 1.71D+00. 129 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 7.43D-01 7.57D-02. 129 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 3.72D-04 1.46D-03. 110 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.02D-07 2.34D-05. 17 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 1.29D-11 2.39D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 4.50D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 647 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.790 41.698 278.422 -11.067 -43.933 207.546 602.864 86.520 537.987 -20.337 -167.023 454.961 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9138.100S 2018-02-23T19:31:22.000+01:00 -18.79916 -14.02727 -14.00386 -9.98037 -9.95932 -9.95867 -9.95797 -9.95024 -9.94317 -9.94224 -9.94197 -9.93439 -9.93419 -9.92681 -9.92093 -9.91486 -9.90711 -9.90679 -9.90530 -9.90450 -9.90430 -9.90019 -9.89873 -9.89561 -9.89241 -0.98442 -0.88766 -0.85997 -0.79475 -0.77933 -0.76896 -0.75066 -0.73394 -0.72029 -0.69139 -0.68056 -0.67334 -0.66343 -0.65349 -0.62418 -0.60191 -0.58771 -0.56056 -0.54735 -0.54305 -0.53855 -0.52141 -0.51111 -0.49328 -0.47592 -0.47139 -0.46581 -0.45132 -0.43591 -0.42553 -0.41767 -0.41386 -0.40561 -0.39850 -0.39485 -0.38709 -0.38439 -0.38109 -0.37890 -0.37213 -0.36487 -0.36170 -0.35495 -0.34368 -0.34049 -0.33656 -0.32329 -0.31685 -0.31435 -0.30835 -0.30445 -0.29944 -0.29456 -0.27372 -0.26350 -0.25979 -0.24672 -0.24494 -0.24215 -0.22519 -0.22056 -0.20822 -0.20186 -0.16488 -0.10086 -0.06763 -0.03940 -0.03764 -0.03625 -0.02935 -0.02606 -0.01402 0.02447 0.03783 0.05781 0.05909 0.07404 0.08531 0.09194 0.09652 0.10007 0.10681 0.10970 0.11355 0.11659 0.11713 0.12034 0.12600 0.13184 0.13554 0.14264 0.14631 0.14945 0.15239 0.16099 0.16713 0.17457 0.18073 0.18489 0.19057 0.19981 0.20734 0.21666 0.21955 0.22321 0.22402 0.22778 0.23496 0.23800 0.24490 0.24882 0.25287 0.26233 0.27058 0.27121 0.27652 0.28293 0.28834 0.29349 0.29767 0.29921 0.30694 0.31428 0.32126 0.32466 0.33010 0.33333 0.33537 0.34218 0.34560 0.34823 0.35098 0.35752 0.36003 0.36200 0.36672 0.36926 0.37205 0.37638 0.38194 0.38320 0.38472 0.39187 0.39276 0.40031 0.40263 0.40598 0.40871 0.41214 0.41783 0.42450 0.42686 0.43034 0.43406 0.44175 0.44313 0.45394 0.46157 0.46661 0.47218 0.47584 0.48228 0.49101 0.49585 0.51194 0.51938 0.52206 0.53833 0.54134 0.55054 0.56038 0.56530 0.57118 0.57905 0.57967 0.59722 0.60398 0.61465 0.61915 0.62757 0.63101 0.63283 0.63784 0.65296 0.65968 0.66372 0.66910 0.69608 0.70296 0.71503 0.72418 0.72744 0.74572 0.74983 0.75469 0.76693 0.78314 0.79651 0.82487 0.86121 0.87912 0.88754 0.90209 0.91355 0.91739 0.92542 0.93397 0.94454 0.95311 0.95588 0.96786 0.97446 0.99279 1.00527 1.01647 1.01756 1.03377 1.05090 1.07245 1.09597 1.10486 1.11153 1.12670 1.13262 1.14091 1.15616 1.16334 1.18901 1.20577 1.21499 1.23287 1.24319 1.25516 1.28987 1.33368 1.35498 1.38778 1.39486 1.43877 1.47778 1.48485 1.52309 1.62181 1.80469 8.06587 22.25946 22.30772 22.37496 22.44350 22.53227 22.54634 22.55415 22.55875 22.57899 22.58588 22.60127 22.64072 22.65805 22.66171 22.68240 22.69035 22.69577 22.71025 22.73109 22.76963 22.78896 22.80066 31.52018 31.58609 41.54578 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 Br O N N 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 -0.032043 -0.471449 -0.472072 -0.125006 -0.413060 0.422237 0.511411 0.051489 -0.420915 -0.105260 0.490763 0.596735 -0.462678 -0.428973 -0.351391 -0.328844 -0.229324 -0.237449 -0.454840 -0.349408 -0.242035 -0.179918 -0.373536 -0.183356 -0.231804 -0.272600 0.232767 0.368837 0.228067 0.237118 0.218671 0.258844 0.252453 0.223673 0.225387 0.253339 0.227710 0.391069 0.233423 0.250402 0.240492 0.221022 0.230052 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 26 Br O N N C C C C C C C C C C C C C C C C C C C C C C -0.032043 -0.080380 -0.103235 -0.125006 -0.180293 0.422237 0.511411 0.051489 -0.192848 -0.105260 0.490763 0.596735 -0.225560 -0.210302 -0.092547 -0.076391 -0.005651 -0.012063 -0.454840 -0.096070 -0.014325 0.053505 -0.123134 0.057137 -0.010782 -0.042547 0.00000 -1.98899110e+00 7.30726620e-01 -5.47029427e-01 3.43790311e+02 4.16982353e+01 2.78421706e+02 -1.10672535e+01 -4.39331365e+01 2.07546243e+02 -5.2720 -0.2188 0.0004 0.0005 0.0005 6.6689 19.8400 24.9484 26.4072 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 19.7679 24.9106 26.3714 34.2572 41.1976 52.3172 97.0646 123.8421 134.0924 159.5205 167.6821 188.6661 210.0895 228.4500 235.4110 270.6263 290.6999 298.3510 332.1580 345.8909 400.8892 427.9226 434.1840 460.9026 492.5165 495.8826 505.9692 523.7772 539.8374 567.3540 573.4459 581.5259 585.7779 604.7298 615.3786 635.0678 652.2824 680.2259 690.7595 703.7760 706.1426 741.7966 745.9271 753.5407 776.3631 789.0424 800.7357 819.3775 828.5752 843.4360 847.1527 852.8969 874.0674 919.0907 922.0577 942.7647 957.4424 963.2454 967.5414 975.8544 988.9995 989.6061 990.1848 996.1969 1024.9044 1039.8751 1042.9981 1073.2975 1081.2822 1098.1725 1132.7751 1148.8493 1170.6803 1171.8883 1180.1000 1187.2833 1189.3204 1213.1626 1232.9291 1249.0420 1256.5866 1263.9181 1289.3242 1309.7083 1337.6993 1340.2063 1365.9740 1371.2244 1377.1534 1387.0240 1413.5988 1432.7624 1441.4354 1444.4656 1453.5882 1465.7165 1478.3961 1500.8436 1517.0290 1563.3431 1569.8568 1592.0517 1594.9250 1608.9933 1615.7802 1642.0859 2963.3236 3101.1384 3125.3459 3126.4704 3131.8574 3135.6805 3136.8703 3142.1720 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