Gaussian 09 GINC-KIMIK2034 CBGUSER 000255097 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.2053999999998 0 1 AuxInfo=1/0/N:11,20,21,8,16,17,18,19,12,13,5,6,7,14,15,9,10,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:45ON2N2CCCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s6;s3s7;s8;s9;s10;s2;s3;s12;s13;s14s16;s15s17;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s11;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28359.inp" -scrdir="/scratch/" chk=000255097.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 000255097 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 4 30 9 14 10 15 5 6 7 8 22 23 9 24 25 10 26 27 11 28 29 12 13 31 32 33 16 34 17 35 18 20 19 21 18 36 19 37 38 39 40 41 42 43 44 45 1.4497 0.9735 1.3651 1.3633 1.3651 1.3633 1.5346 1.5484 1.5484 1.532 1.1098 1.1098 1.5037 1.1096 1.1162 1.5037 1.1096 1.1162 1.5272 1.1094 1.1094 1.4073 1.4073 1.0959 1.0959 1.0959 1.3958 1.0913 1.3958 1.0913 1.4104 1.4937 1.4104 1.4937 1.3957 1.0901 1.3957 1.0901 1.0851 1.0851 1.1028 1.0988 1.0986 1.0988 1.1028 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 9 10 1 1 1 5 5 6 4 4 4 8 8 22 4 4 4 9 9 24 4 4 4 10 10 26 5 5 5 11 11 28 2 2 6 3 3 7 8 8 8 31 31 32 9 9 16 10 10 17 2 2 18 3 3 19 12 12 18 13 13 19 14 14 16 15 15 17 14 14 14 40 40 41 15 15 15 43 43 44 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 30 14 15 5 6 7 6 7 7 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 6 12 12 7 13 13 31 32 33 32 33 33 16 34 34 17 35 35 18 20 20 19 21 21 18 36 36 19 37 37 16 38 38 17 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.5366 118.6806 118.6798 102.7839 108.6346 108.626 114.0915 114.092 108.2769 113.1988 109.0578 109.0566 110.2753 110.2747 104.6144 114.7922 110.1731 109.1101 108.3339 109.1027 104.8567 114.787 110.1697 109.1134 108.3337 109.1044 104.8615 111.2632 109.9699 109.9687 109.5614 109.5611 106.3956 115.4987 122.0776 122.4007 115.5029 122.0784 122.3958 111.6266 110.9821 111.6276 107.4308 107.5252 107.4298 118.7202 119.8876 121.3751 118.7201 119.8853 121.3775 122.0232 116.9303 121.0465 122.0235 116.9302 121.0463 119.8252 120.0386 120.1362 119.8247 120.039 120.1363 118.6725 120.3976 120.9297 118.6728 120.3975 120.9295 111.871 111.2383 111.3208 107.1236 107.191 107.8674 111.2388 111.8709 111.3202 107.124 107.8674 107.1908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 14 14 9 9 15 15 10 10 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 22 22 22 23 23 23 4 4 24 24 25 25 4 4 26 26 27 27 5 5 5 28 28 28 29 29 29 2 2 6 6 3 3 7 7 9 9 34 34 10 10 35 35 2 2 20 20 2 2 2 18 18 18 3 3 21 21 3 3 3 19 19 19 12 12 36 36 13 13 37 37 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 9 9 14 14 10 10 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 18 18 18 18 19 19 19 19 5 6 7 6 12 18 20 7 13 19 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 2 12 2 12 2 12 3 13 3 13 3 13 31 32 33 31 32 33 31 32 33 16 34 16 34 17 35 17 35 18 36 18 36 19 37 19 37 16 38 16 38 40 41 42 40 41 42 17 39 17 39 43 44 45 43 44 45 14 38 14 38 15 39 15 39 -179.942 -58.7276 58.8472 -178.2247 0.0715 0.1071 -179.8892 178.2261 -0.0722 -0.1071 179.8905 -179.9897 56.8535 -56.8344 62.5991 -60.5578 -174.2457 -62.5885 174.2547 60.5668 -68.651 53.9532 168.5599 45.3392 167.9434 -77.45 173.5522 -63.8437 50.763 68.6595 -53.9379 -168.5502 -45.3254 -167.9229 77.4649 -173.5381 63.8645 -50.7478 -179.9956 -58.4173 58.4272 -57.5135 64.0649 -179.0907 57.5242 179.1025 -64.053 -132.44 49.2699 103.9702 -74.3199 -9.6469 172.063 132.3993 -49.3083 -104.0192 74.2732 9.6042 -172.1034 -60.2093 179.9778 60.1655 177.9747 58.1617 -61.6506 61.6051 -58.2078 -178.0201 -0.073 178.4438 178.1056 -3.3776 0.074 -178.4431 -178.107 3.3759 -0.1035 179.8622 -178.5973 1.3684 0.1028 -179.8631 178.5968 -1.3691 -0.2789 179.8837 179.7174 -0.12 -0.4211 119.3404 -120.3253 179.5824 -60.656 59.6783 0.2792 -179.8836 -179.7183 0.1189 -119.3528 0.4096 120.313 60.6449 -179.5928 -59.6894 0.2711 -179.8924 -179.6946 0.1419 -0.2711 179.8926 179.6948 -0.1415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13238 LenP2D= 41643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.95D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00329 0.00406 0.00443 0.00628 0.00657 0.00789 0.00836 0.00849 0.01074 0.01456 0.01502 0.01541 0.01881 0.02010 0.02015 0.02046 0.02057 0.02077 0.02087 0.02092 0.02144 0.02146 0.02150 0.02160 0.02169 0.03429 0.03679 0.03731 0.04444 0.04717 0.04846 0.05005 0.05314 0.05349 0.05514 0.05546 0.06417 0.06836 0.07254 0.07270 0.07404 0.07406 0.08080 0.08694 0.09685 0.09873 0.12032 0.12617 0.13181 0.13351 0.14226 0.15479 0.15980 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16049 0.16081 0.16611 0.17259 0.18197 0.21527 0.21713 0.22071 0.22124 0.22462 0.22856 0.23538 0.23800 0.24151 0.24930 0.25000 0.25290 0.25907 0.27161 0.27643 0.28082 0.29261 0.29503 0.29803 0.31237 0.31901 0.31964 0.32200 0.32600 0.32632 0.32661 0.32694 0.32703 0.32773 0.32909 0.33049 0.33375 0.33379 0.33812 0.33837 0.33838 0.33928 0.34086 0.34136 0.34200 0.34474 0.34789 0.34797 0.34948 0.35387 0.35400 0.36069 0.41160 0.41447 0.43854 0.43917 0.44239 0.45645 0.46021 0.48077 0.50532 0.51105 0.51546 0.51776 0.53444 RFO step: Lambda=-1.03485560D-07. 1 2 3 0.00206839 0.00000151 0.00000000 0.00000107 0.00000009 0.00000009 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 A75 A76 A77 A78 A79 A80 A81 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 2.82969 1.87792 2.59574 2.58824 2.59570 2.58830 2.91476 2.95541 2.95517 2.92243 2.09155 2.09154 2.87171 2.09951 2.08536 2.87181 2.09959 2.08539 2.91855 2.09194 2.09201 2.67930 2.67939 2.09126 2.08936 2.09130 2.66867 2.06528 2.66870 2.06529 2.68270 2.86471 2.68266 2.86469 2.66644 2.07049 2.66642 2.07051 2.07000 2.07001 2.08052 2.09039 2.09036 2.09037 2.08050 2.09036 1.87512 2.08269 2.08267 1.81937 1.90219 1.90215 1.97649 1.97632 1.88467 2.00494 1.88359 1.88324 1.91426 1.91408 1.85781 2.02454 1.87623 1.90821 1.91970 1.86329 1.86609 2.02480 1.87652 1.90857 1.91957 1.86297 1.86555 1.94353 1.91478 1.91480 1.90598 1.90533 1.87822 2.01440 2.12516 2.14359 2.01418 2.12522 2.14376 1.93752 1.94264 1.93796 1.88146 1.88026 1.88139 2.07520 2.08936 2.11824 2.07511 2.08904 2.11864 2.12379 2.03919 2.12021 2.12379 2.03929 2.12010 2.08231 2.09932 2.10155 2.08237 2.09924 2.10158 2.07719 2.09329 2.11270 2.07719 2.09338 2.11262 1.91166 1.94259 1.94328 1.89668 1.89730 1.87100 1.94251 1.91168 1.94327 1.89673 1.87100 1.89731 3.14041 -1.02754 1.02539 -3.12708 0.00583 0.00002 -3.14147 3.12718 -0.00589 -0.00001 3.14112 -3.14046 1.00142 -0.99966 1.07770 -1.06361 -3.06469 -1.07556 3.06632 1.06524 -1.20718 0.94907 2.96879 0.80917 2.96542 -1.29805 3.01206 -1.11488 0.90484 1.20896 -0.94754 -2.96697 -0.80726 -2.96376 1.29999 -3.01025 1.11644 -0.90299 3.13682 -1.03428 1.02554 -1.02163 1.09045 -3.13291 1.01269 3.12477 -1.09859 -2.04114 1.10923 2.10861 -1.02420 0.09003 -3.04278 2.04459 -1.10562 -2.10467 1.02830 -0.08697 3.04600 -1.04565 -3.14152 1.04559 3.12031 1.02444 -1.07164 1.07116 -1.02471 -3.12078 -0.00521 3.10698 3.12705 -0.04394 0.00526 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0.00011 -0.00016 0.00011 0.00012 0.00007 -0.00003 -0.00010 -0.00010 -0.00001 0.00012 -0.00006 -0.00003 0.00009 -0.00017 0.00004 -0.00003 0.00008 0.00002 0.00007 0.00000 -0.00010 0.00009 0.00002 -0.00007 0.00005 0.00003 -0.00006 0.00003 0.00003 -0.00005 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00011 -0.00008 -0.00001 0.00007 0.00012 0.00003 -0.00011 -0.00010 0.00002 0.00005 0.00003 0.00012 0.00030 0.00009 0.00016 -0.00096 0.00045 0.00005 -0.00006 0.00046 -0.00013 -0.00020 0.00019 -0.00172 -0.00144 -0.00160 -0.00184 -0.00157 -0.00173 -0.00152 -0.00124 -0.00140 0.00031 0.00043 0.00058 0.00059 0.00072 0.00087 0.00025 0.00037 0.00052 0.00061 0.00057 0.00050 0.00018 0.00014 0.00007 0.00072 0.00068 0.00060 -0.00029 -0.00023 -0.00022 -0.00052 -0.00046 -0.00045 -0.00044 -0.00038 -0.00037 -0.00021 -0.00163 -0.00034 -0.00176 -0.00042 -0.00185 -0.00076 -0.00016 -0.00081 -0.00021 -0.00064 -0.00005 -0.00010 -0.00011 -0.00020 -0.00018 -0.00019 -0.00028 -0.00008 -0.00009 -0.00018 -0.00063 -0.00099 0.00088 0.00052 0.00032 0.00044 -0.00032 -0.00020 0.00030 0.00011 0.00068 0.00048 -0.00018 -0.00020 -0.00030 -0.00032 -0.00035 -0.00006 -0.00024 0.00005 -0.00057 -0.00062 -0.00064 -0.00068 -0.00072 -0.00075 0.00032 0.00019 -0.00008 -0.00022 0.00069 0.00062 0.00072 0.00108 0.00101 0.00110 0.00017 -0.00013 0.00036 0.00006 -0.00013 0.00001 -0.00011 0.00002 -0.00043 0.00002 0.00007 -0.00004 0.00006 -0.00006 0.00013 -0.00007 0.00018 -0.00007 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00005 0.00007 0.00003 -0.00002 -0.00006 -0.00007 -0.00004 -0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00009 -0.00003 0.00009 -0.00006 -0.00002 -0.00007 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00011 -0.00004 -0.00003 0.00032 0.00022 0.00010 -0.00043 -0.00009 -0.00007 -0.00010 -0.00005 0.00011 -0.00016 0.00010 0.00011 -0.00001 0.00013 -0.00005 0.00013 -0.00025 0.00006 -0.00010 -0.00007 0.00000 0.00018 -0.00008 0.00009 -0.00018 0.00017 0.00017 0.00005 -0.00006 -0.00015 -0.00017 0.00001 0.00017 -0.00010 -0.00002 0.00012 -0.00017 0.00003 0.00000 0.00009 0.00000 0.00007 -0.00001 -0.00013 0.00013 0.00001 -0.00009 0.00007 0.00004 -0.00007 0.00003 0.00004 -0.00006 0.00002 0.00002 -0.00006 0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00015 -0.00009 -0.00006 0.00012 0.00018 0.00001 -0.00010 -0.00014 -0.00004 0.00010 0.00000 0.00019 0.00036 0.00014 0.00024 -0.00066 0.00034 -0.00007 0.00004 0.00034 -0.00009 -0.00004 0.00008 -0.00223 -0.00192 -0.00208 -0.00247 -0.00216 -0.00232 -0.00196 -0.00165 -0.00181 -0.00008 0.00018 0.00029 0.00020 0.00046 0.00057 -0.00029 -0.00002 0.00009 0.00115 0.00104 0.00097 0.00074 0.00064 0.00056 0.00142 0.00132 0.00125 -0.00028 -0.00023 -0.00021 -0.00054 -0.00048 -0.00046 -0.00044 -0.00038 -0.00036 -0.00188 -0.00289 -0.00215 -0.00316 -0.00215 -0.00316 0.00053 0.00097 0.00051 0.00094 0.00067 0.00110 -0.00012 -0.00012 -0.00023 -0.00024 -0.00025 -0.00036 -0.00006 -0.00007 -0.00017 -0.00039 -0.00069 0.00068 0.00038 0.00014 0.00029 -0.00032 -0.00017 0.00017 -0.00002 0.00048 0.00029 -0.00006 -0.00003 -0.00022 -0.00018 -0.00015 0.00010 -0.00026 -0.00002 -0.00072 -0.00073 -0.00082 -0.00062 -0.00062 -0.00071 0.00011 -0.00001 -0.00002 -0.00013 0.00086 0.00083 0.00095 0.00098 0.00095 0.00107 0.00009 -0.00015 0.00028 0.00004 -0.00005 0.00006 -0.00009 0.00003 2.82926 1.87794 2.59581 2.58820 2.59576 2.58824 2.91489 2.95534 2.95535 2.92236 2.09155 2.09155 2.87173 2.09952 2.08534 2.87182 2.09958 2.08535 2.91862 2.09197 2.09199 2.67923 2.67932 2.09121 2.08933 2.09127 2.66868 2.06527 2.66872 2.06527 2.68267 2.86480 2.68264 2.86478 2.66638 2.07047 2.66635 2.07049 2.06999 2.07000 2.08048 2.09037 2.09033 2.09035 2.08046 2.09033 1.87523 2.08265 2.08264 1.81969 1.90241 1.90226 1.97606 1.97623 1.88460 2.00484 1.88354 1.88335 1.91410 1.91418 1.85792 2.02452 1.87636 1.90816 1.91983 1.86304 1.86615 2.02470 1.87645 1.90857 1.91975 1.86289 1.86565 1.94335 1.91495 1.91497 1.90602 1.90527 1.87807 2.01423 2.12517 2.14376 2.01408 2.12520 2.14388 1.93735 1.94266 1.93796 1.88154 1.88026 1.88146 2.07518 2.08924 2.11837 2.07512 2.08895 2.11871 2.12383 2.03911 2.12024 2.12384 2.03923 2.12012 2.08234 2.09926 2.10159 2.08237 2.09921 2.10161 2.07717 2.09327 2.11274 2.07717 2.09335 2.11266 1.91151 1.94250 1.94322 1.89680 1.89748 1.87101 1.94240 1.91154 1.94322 1.89684 1.87100 1.89750 3.14077 -1.02740 1.02563 -3.12774 0.00617 -0.00005 -3.14143 3.12752 -0.00598 -0.00005 3.14121 3.14049 0.99950 -1.00174 1.07523 -1.06577 -3.06701 -1.07752 3.06467 1.06343 -1.20726 0.94925 2.96908 0.80936 2.96588 -1.29747 3.01177 -1.11491 0.90493 1.21011 -0.94650 -2.96600 -0.80652 -2.96313 1.30056 -3.00883 1.11776 -0.90175 3.13654 -1.03450 1.02534 -1.02217 1.08997 -3.13338 1.01225 3.12439 -1.09895 -2.04302 1.10634 2.10646 -1.02736 0.08788 -3.04593 2.04513 -1.10465 -2.10417 1.02924 -0.08631 3.04710 -1.04576 3.14154 1.04536 3.12006 1.02419 -1.07200 1.07110 -1.02477 -3.12095 -0.00560 3.10629 3.12773 -0.04357 0.00540 -3.10618 -3.12750 0.04411 -0.00108 3.13930 -3.11245 0.02793 0.00120 -3.13918 3.11225 -0.02813 -0.00647 3.13771 3.13490 -0.00410 -0.00991 2.08783 -2.10897 3.13189 -1.05355 1.03283 0.00650 -3.13770 -3.13474 0.00425 -2.08831 0.00945 2.10856 1.05295 -3.13248 -1.03337 0.00686 -3.13736 -3.13351 0.00546 -0.00690 3.13732 3.13348 -0.00548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.008048 0.002069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.277058e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 4 30 9 14 10 15 5 6 7 8 22 23 9 24 25 10 26 27 11 28 29 12 13 31 32 33 16 34 17 35 18 20 19 21 18 36 19 37 38 39 40 41 42 43 44 45 1.4974 0.9938 1.3736 1.3696 1.3736 1.3697 1.5424 1.5639 1.5638 1.5465 1.1068 1.1068 1.5196 1.111 1.1035 1.5197 1.1111 1.1035 1.5444 1.107 1.107 1.4178 1.4179 1.1066 1.1056 1.1067 1.4122 1.0929 1.4122 1.0929 1.4196 1.5159 1.4196 1.5159 1.411 1.0957 1.411 1.0957 1.0954 1.0954 1.101 1.1062 1.1062 1.1062 1.101 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 9 10 1 1 1 5 5 6 4 4 4 8 8 22 4 4 4 9 9 24 4 4 4 10 10 26 5 5 5 11 11 28 2 2 6 3 3 7 8 8 8 31 31 32 9 9 16 10 10 17 2 2 18 3 3 19 12 12 18 13 13 19 14 14 16 15 15 17 14 14 14 40 40 41 15 15 15 43 43 44 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 30 14 15 5 6 7 6 7 7 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 6 12 12 7 13 13 31 32 33 32 33 33 16 34 34 17 35 35 18 20 20 19 21 21 18 36 36 19 37 37 16 38 38 17 39 39 40 41 42 41 42 42 43 44 45 44 45 45 107.4363 119.3295 119.328 104.2424 108.9874 108.9854 113.2445 113.235 107.9837 114.8744 107.9217 107.9018 109.6789 109.6685 106.4444 115.9973 107.5002 109.3322 109.9906 106.7588 106.9192 116.0126 107.5168 109.3529 109.9833 106.7401 106.8884 111.3562 109.7089 109.7097 109.2044 109.1671 107.614 115.4167 121.7627 122.8186 115.404 121.7659 122.8283 111.0119 111.3051 111.037 107.7995 107.7309 107.7956 118.9001 119.7118 121.3661 118.895 119.6933 121.389 121.6839 116.8369 121.4791 121.6845 116.8428 121.4727 119.3077 120.282 120.4102 119.3107 120.2777 120.4115 119.0142 119.9369 121.0487 119.0142 119.9416 121.0441 109.5299 111.302 111.3417 108.6715 108.707 107.2004 111.2975 109.531 111.3409 108.6749 107.2004 108.7081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 14 14 9 9 15 15 10 10 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 22 22 22 23 23 23 4 4 24 24 25 25 4 4 26 26 27 27 5 5 5 28 28 28 29 29 29 2 2 6 6 3 3 7 7 9 9 34 34 10 10 35 35 2 2 20 20 2 2 2 18 18 18 3 3 21 21 3 3 3 19 19 19 12 12 36 36 13 13 37 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 4 4 4 9 9 14 14 10 10 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 18 18 18 18 19 19 19 5 6 7 6 12 18 20 7 13 19 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 2 12 2 12 2 12 3 13 3 13 3 13 31 32 33 31 32 33 31 32 33 16 34 16 34 17 35 17 35 18 36 18 36 19 37 19 37 16 38 16 38 40 41 42 40 41 42 17 39 17 39 43 44 45 43 44 45 14 38 14 38 15 39 15 179.9322 -58.8738 58.7505 -179.1688 0.3338 0.0011 -179.993 179.1743 -0.3377 -0.0006 179.9732 180.0648 57.3772 -57.2762 61.7474 -60.9401 -175.5936 -61.6253 175.6872 61.0337 -69.1662 54.3777 170.0991 46.362 169.9059 -74.3727 172.5781 -63.8781 51.8434 69.2684 -54.2898 -169.9947 -46.2529 -169.8111 74.484 -172.4745 63.9672 -51.7377 179.7266 -59.2598 58.7594 -58.5353 62.4782 -179.5026 58.0226 179.0361 -62.9446 -116.9489 63.5544 120.8143 -58.6825 5.1583 -174.3384 117.1466 -63.3472 -120.5889 58.9173 -4.9833 174.523 -59.9113 180.0043 59.9079 178.7805 58.696 -61.4003 61.3731 -58.7113 -178.8077 -0.2984 178.0168 179.167 -2.5178 0.3014 -177.9877 -179.174 2.5369 -0.0713 179.8699 -178.3575 1.5837 0.0726 -179.8602 178.3314 -1.6013 -0.3624 179.7723 179.6314 -0.2339 -0.5266 119.6656 -120.7885 179.4793 -60.3285 59.2173 0.3661 -179.7763 -179.6065 0.2511 -119.7005 0.4938 120.7573 60.2733 -179.5324 -59.2689 0.3879 -179.7484 -179.5533 0.3104 -0.3923 179.7517 179.5404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 260.2053999999998 AuxInfo=1/0/N:11,20,21,8,16,17,18,19,12,13,5,6,7,14,15,9,10,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:45ON2N2CCCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s6;s3s7;s8;s9;s10;s2;s3;s12;s13;s14s16;s15s17;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s11;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.378102 0.000000 4.377850 6.839229 0.000000 1.449697 3.652847 3.652585 0.000000 2.332666 3.849408 3.848742 1.534645 0.000000 2.435937 2.427374 4.801701 1.548427 2.587032 0.000000 2.435817 4.801928 2.427422 1.548440 2.587050 2.509810 0.000000 3.742894 3.892044 3.890900 2.560157 1.531990 3.134137 3.134050 0.000000 3.060478 1.365116 6.073437 2.571299 3.001339 1.503732 3.887738 3.544790 0.000000 3.060326 6.073678 1.365108 2.571235 3.001145 3.887677 1.503731 3.544321 5.121130 0.000000 4.853509 4.807757 4.806664 3.907470 2.525119 4.531336 4.531345 1.527182 4.619967 4.619646 0.000000 2.956578 2.425785 6.742439 3.107958 3.372850 2.551368 4.586231 4.297248 1.407277 5.622789 5.140970 0.000000 2.956482 6.742875 2.425794 3.108047 3.373015 4.586281 2.551315 4.297177 5.622953 1.407285 5.141095 5.787052 0.000000 5.325803 1.363282 8.080462 4.802932 4.787195 3.691768 6.075340 4.844942 2.346998 7.280794 5.458138 2.766753 7.831675 0.000000 5.325514 8.080475 1.363285 4.802664 4.786484 6.075104 3.691797 4.843723 7.280528 2.346985 5.456868 7.831168 2.766751 9.275231 0.000000 4.279847 2.803786 8.033317 4.443080 4.448823 3.812218 5.944032 5.203696 2.411740 6.946533 5.775259 1.395801 7.064418 2.413735 9.093125 0.000000 4.279678 8.033693 2.803800 4.443066 4.448755 5.944010 3.812182 5.203351 6.946594 2.411742 5.775074 7.064266 1.395796 9.093570 2.413741 8.286892 0.000000 5.319292 2.426274 8.644871 5.158366 5.070776 4.268108 6.594181 5.452230 2.766307 7.694570 5.930104 2.415387 8.005857 1.410374 9.765153 1.395709 9.239717 0.000000 5.319039 8.645055 2.426279 5.158200 5.070322 6.594034 4.268101 5.451379 7.694437 2.766296 5.929276 8.005475 2.415381 9.765364 1.410372 9.239439 1.395714 10.066717 0.000000 6.717696 2.436014 9.043672 6.032923 5.939272 4.856991 7.171380 5.677196 3.695975 8.394105 6.140120 4.259946 9.073928 1.493688 10.251968 3.794214 10.310723 2.528479 10.864889 0.000000 6.717374 9.043525 2.436017 6.032579 5.938353 7.171065 4.857048 5.675642 8.393701 3.695965 6.138344 9.073266 4.259947 10.251770 1.493690 10.310074 3.794220 10.864457 2.528477 11.090798 0.000000 2.529020 3.518900 4.938604 2.167718 1.109794 2.834958 3.527810 2.181050 2.670662 4.015751 2.760552 2.684660 4.168148 4.195978 5.821532 3.561998 5.219468 4.242996 5.973252 5.426923 6.994271 0.000000 2.528840 4.939228 3.518346 2.167706 1.109798 3.527780 2.835031 2.181045 4.015864 2.670550 2.760629 4.167843 2.684888 5.822217 4.195335 5.219401 3.561959 5.973636 4.242569 6.995234 5.426109 1.756365 0.000000 2.649655 3.034771 5.190307 2.194042 3.527355 1.109586 2.781519 4.184873 2.131213 4.221023 5.613864 2.939431 4.862170 4.226052 6.473311 4.195766 6.251813 4.727144 6.959966 5.379973 7.595767 3.774206 4.335587 0.000000 3.389686 2.470538 4.687447 2.185222 2.980939 1.116197 2.658919 2.969174 2.146090 4.060605 4.411063 3.447800 5.031484 3.832734 6.017525 4.555592 6.323147 4.720306 6.755668 4.716567 6.926673 3.409854 3.962718 1.764142 0.000000 2.649330 5.190439 3.035170 2.194011 3.527312 2.781651 1.109589 4.184864 4.221078 2.131212 5.613892 4.862131 2.939031 6.473414 4.226354 6.251782 4.195504 6.960001 4.727170 7.595911 5.380464 4.335553 3.774104 2.592241 3.021352 0.000000 3.389595 4.687731 2.470581 2.185260 2.981120 2.658850 1.116177 2.969318 4.060687 2.146096 4.411322 5.031456 3.447806 6.017827 3.832790 6.323206 4.555621 6.755872 4.720351 6.927076 4.716644 3.962836 3.410149 3.020945 2.320413 1.764184 0.000000 4.084813 3.028913 4.616869 2.804224 2.176874 2.779156 3.490233 1.109433 3.008807 4.259938 2.167415 4.004902 5.130185 4.006956 5.702768 4.811870 6.153998 4.824762 6.415020 4.704736 6.466866 2.547685 3.100151 3.850586 2.382413 4.408218 3.130282 0.000000 4.084731 4.618127 3.027557 2.804288 2.176866 3.490507 2.779106 1.109443 4.260529 3.008174 2.167419 5.130343 4.004570 5.704068 4.005515 6.154399 4.811240 6.415927 4.823663 6.468545 4.703024 3.100150 2.547587 4.408325 3.130487 3.850658 2.382750 1.776673 0.000000 0.973474 4.697669 4.698973 2.021236 3.221518 2.625225 2.625971 4.530404 3.374767 3.376087 5.744007 3.284766 3.286227 5.673660 5.675110 4.617134 4.618640 5.673881 5.675417 7.063924 7.065347 3.443626 3.443943 2.412993 3.590644 2.413609 3.591063 4.763156 4.763441 0.000000 4.996017 5.732793 4.556442 4.230058 2.795449 5.151883 4.701521 2.183369 5.361917 4.437599 1.095948 5.731543 4.756034 6.400513 4.955005 6.422704 5.157200 6.743079 5.259234 7.171147 5.638458 3.120159 2.574915 6.180975 5.138746 5.798354 4.722966 3.092145 2.533698 5.915143 0.000000 5.809574 5.235316 5.234573 4.726010 3.483288 5.179292 5.179448 2.175251 5.286656 5.286613 1.095856 5.963961 5.964350 5.852575 5.851713 6.529845 6.530020 6.489115 6.488716 6.291616 6.290202 3.771725 3.771963 6.259873 4.843187 6.260076 4.843596 2.502023 2.502315 6.656456 1.766785 0.000000 4.995698 4.557609 5.731542 4.229792 2.795119 4.701375 5.151666 2.183382 4.437814 5.361334 1.095948 4.755690 5.731321 4.956451 6.399047 5.157248 6.422154 5.260129 6.741947 5.640553 7.169251 2.574461 3.119759 5.798232 4.722658 6.180756 5.138856 2.534005 3.092169 5.914571 1.767928 1.766774 0.000000 2.243071 3.403267 6.422967 2.883082 3.276232 2.776479 4.312554 4.506361 2.168361 5.188548 5.375022 1.091268 5.128363 3.857285 7.424254 2.173751 6.378090 3.414004 7.438491 5.349971 8.760081 2.665413 3.837202 3.008301 3.836313 4.505031 4.978446 4.459536 5.253125 2.531208 5.778833 6.309367 5.071535 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6.785405 5.570667 0.000000 2.539984 6.687648 3.417073 3.149513 3.736201 4.531668 2.802752 4.917964 5.549112 2.177157 5.860495 5.685021 1.092906 7.769325 3.882897 6.966765 2.190105 7.923042 3.437976 9.035628 5.397366 4.355240 3.174133 4.565133 5.158602 2.862003 3.842123 5.635479 4.772781 2.655979 5.548148 6.769623 6.306399 5.013079 0.000000 4.928134 3.919873 8.857343 5.338454 5.429610 4.754484 6.839526 6.314042 3.436095 7.842444 6.853603 2.180649 8.006133 3.438729 9.913326 1.095656 9.199211 2.180953 10.099170 4.737883 11.078269 4.507484 6.103283 4.991445 5.547317 7.001286 7.305131 5.968319 7.258406 5.178470 7.429310 7.653195 6.174738 2.533718 7.367980 0.000000 4.928728 8.852606 3.919880 5.337209 5.424307 6.839361 4.754650 6.304944 7.840621 3.436084 6.832591 8.006329 2.180624 9.907727 3.438718 9.197863 1.095665 10.095089 2.180965 11.070591 4.737790 6.099246 4.500673 7.002888 7.304374 4.993106 5.547297 7.253611 5.961357 5.179746 6.146683 7.631614 7.407371 7.371612 2.534047 9.553682 0.000000 6.444436 3.418317 9.581094 6.284323 6.086275 5.399592 7.736992 6.382479 3.883058 8.842455 6.692037 3.438421 9.336942 2.183417 10.702354 2.187518 10.522135 1.095398 11.165447 2.779206 11.621506 5.191969 6.962260 5.890591 5.760938 8.082103 7.866847 5.726716 7.381219 6.817501 7.519283 7.183196 5.903012 4.360402 8.932899 2.530609 11.058770 0.000000 6.446860 9.578439 3.418373 6.284759 6.085363 7.737087 5.399628 6.376391 8.842650 3.883052 6.672824 9.340163 3.438427 10.699900 2.183454 10.524933 2.187464 11.165525 1.095403 11.616707 2.779133 6.962665 5.192348 8.082161 7.865713 5.890460 5.760545 7.378245 5.723298 6.818638 5.877218 7.161855 7.498988 8.939209 4.360587 11.063465 2.530551 12.136113 0.000000 6.818311 2.509130 8.214046 5.831860 5.572962 4.759427 6.790380 4.955590 3.882330 7.954224 5.362589 4.763898 8.957760 2.150832 9.404474 4.589888 10.097225 3.456448 10.306345 1.100963 9.921523 5.238236 6.624742 5.482247 4.315979 7.311382 6.368124 3.908853 5.642672 7.221552 6.455438 5.318066 5.010869 5.822958 8.962527 5.576106 10.935545 3.836700 11.277298 0.000000 7.195598 3.199133 9.046292 6.455691 5.927629 5.592517 7.663133 5.500328 4.391884 8.699937 5.537887 4.829549 9.521236 2.177181 10.141069 4.213344 10.601779 2.891966 10.894441 1.106187 10.725087 5.297320 6.877780 6.383248 5.436694 8.253688 7.430764 4.645205 6.401294 7.721629 6.553944 5.599263 4.852619 5.900731 9.440192 4.995624 11.335501 2.851446 11.821036 1.793197 0.000000 7.499204 3.206200 9.616730 6.794372 6.661944 5.595028 7.926017 6.358776 4.397549 9.170973 6.759165 4.833267 10.035131 2.177664 10.834060 4.212637 11.245427 2.885337 11.619868 1.106169 11.483340 6.112655 7.710921 6.130308 5.406651 8.307749 7.660789 5.374145 7.150581 7.814662 7.806283 6.858270 6.219608 5.914023 9.867844 4.994646 11.995426 2.836367 12.616637 1.793580 1.780716 0.000000 7.200087 9.046173 3.199366 6.458083 5.931748 7.663743 5.592577 5.498987 8.702650 4.391900 5.525150 9.528131 4.829320 10.142475 2.177106 10.609507 4.212792 10.899555 2.891401 10.723850 1.106177 6.883026 5.305138 8.252662 7.429106 6.381986 5.435761 6.400618 4.646861 7.723583 4.836408 5.582452 6.540162 9.449799 5.900423 11.345681 4.994916 11.826733 2.850706 10.187129 10.849907 11.760634 0.000000 6.821600 8.215594 2.509270 5.834189 5.578146 6.790748 4.759415 4.957318 7.956973 3.882442 5.355509 8.963252 4.764019 9.407615 2.150827 10.103865 4.589859 10.311862 3.456376 9.923403 1.100952 6.630337 5.246952 7.309109 6.367015 5.480191 4.315310 5.646134 3.912103 7.221920 4.999958 5.308059 6.448581 8.969410 5.822995 10.943693 5.576069 11.283495 3.836643 9.272115 10.191012 10.896444 1.793217 0.000000 7.501429 9.617355 3.206091 6.795783 6.665154 7.926102 5.594810 6.358307 9.172684 4.397493 6.748104 10.039097 4.833423 10.835807 2.177647 11.250190 4.212833 11.623551 2.885532 11.484012 1.106173 7.714850 6.118663 8.305628 7.660026 6.128144 5.406237 7.152907 5.375414 7.814087 6.203240 6.844691 7.795016 9.873238 5.914272 12.001522 4.994963 12.620828 2.836769 10.895745 11.762487 12.457562 1.780712 1.793587 0.000000 0.6756732 0.1454254 0.1311294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 242 243 245 247 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13247 LenP2D= 41608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.01D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 245 245 245 245 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -883.415023902474 -883.554756433635 -0.139732531161 -883.826305647335 -0.271549213699 -883.834342609323 -0.008036961988 -883.843520749309 -0.009178139986 -883.844454349102 -0.000933599793 -883.844528681218 -0.000074332116 -883.844532758262 -0.000004077044 -883.844603645642 -0.000070887380 -883.844604613035 -0.000000967393 -883.844604291570 0.000000321465 -883.844604982511 -0.000000690940 -883.844604989572 -0.000000007062 -883.844604990221 -0.000000000648 -883.844604990274 -0.000000000053 -883.844604990274 0.000000000000 -883.844604990 16 8.800836702681e+02 -5.357685506569e+03 1.943089833609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.55740803e-03 7.80421593e-01 4.10815921e-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 44 45 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000121556 0.017887619 0.025369388 0.000601656 -0.003268939 -0.001782044 -0.000541517 -0.003281010 -0.001789058 0.000022656 0.000127104 -0.008424238 -0.000003727 -0.002177167 0.002428464 0.002606555 -0.011510388 -0.008998859 -0.002428161 -0.011545203 -0.008981500 0.000034507 -0.002154031 -0.005220994 -0.000529156 -0.002500419 -0.004857526 0.000579692 -0.002484753 -0.004890881 0.000027686 -0.004910013 0.000155430 0.006173444 0.006944552 0.001147436 -0.006297792 0.006835151 0.001133936 0.001965632 -0.000515269 -0.002014391 -0.001963936 -0.000534303 -0.001997685 -0.003948545 0.007322603 0.008439008 0.003839794 0.007396733 0.008443298 -0.003130141 -0.003504735 -0.001192723 0.003170917 -0.003436239 -0.001177690 -0.004211938 -0.011084010 -0.006700311 0.004374226 -0.011024489 -0.006700888 0.000251290 -0.000733249 -0.003730447 -0.000237829 -0.000751382 -0.003704668 0.004531337 0.002751030 0.000569244 -0.004381245 0.004892484 0.005569797 -0.004574037 0.002669950 0.000586893 0.004309462 0.004941726 0.005567294 0.000323734 0.000127501 0.001223169 -0.000338682 0.000133906 0.001226798 -0.000079796 0.009418748 -0.014044375 0.005676335 0.001965669 0.003316239 0.000050293 -0.006633873 -0.000880173 -0.005700614 0.001890724 0.003307736 0.000535211 -0.000198965 -0.000527116 -0.000534390 -0.000218669 -0.000516517 -0.000952510 0.002720495 0.002800447 0.000914036 0.002733713 0.002800315 -0.006380040 -0.001260079 0.002417256 0.006396053 -0.001173184 0.002410867 0.002768732 0.002737165 0.000699222 -0.002904889 -0.002172549 0.004078901 -0.005329402 0.001468509 -0.000169088 0.002938408 -0.002129606 0.004080700 -0.002808999 0.002692376 0.000700181 0.005307246 0.001544767 -0.000170847 0.025369388 0.005066053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.853695575843 -883.853715069750 -0.000019493907 -883.853843325886 -0.000128256136 -883.853840890565 0.000002435320 -883.853844581109 -0.000003690544 -883.853844501530 0.000000079579 -883.853844616371 -0.000000114841 -883.853844617385 -0.000000001013 -883.853844617408 -0.000000000024 -883.853844617442 -0.000000000034 -883.853844617426 0.000000000017 -883.853844617 11 8.793004497255e+02 -5.330375820607e+03 1.929951654213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758260 -13.987508 -13.987496 -9.960465 -9.941002 -9.940995 -9.939310 -9.939294 -9.917779 -9.917775 -9.908055 -9.908053 -9.904270 -9.904248 -9.896737 -9.896720 -9.885778 -9.885773 -9.875830 -9.871787 -9.867167 -0.924937 -0.858239 -0.858232 -0.738543 -0.723087 -0.722806 -0.718279 -0.700982 -0.672963 -0.647634 -0.627889 -0.614739 -0.609365 -0.560221 -0.545041 -0.544753 -0.531401 -0.528757 -0.482107 -0.454039 -0.445803 -0.439400 -0.436767 -0.425852 -0.416191 -0.409203 -0.390479 -0.388534 -0.378057 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.450066 -0.071297 -0.071384 0.298773 -0.448073 -0.591929 -0.592320 -0.386470 0.165420 0.165345 -0.709815 -0.316891 -0.317254 0.133389 0.133322 -0.188906 -0.188883 -0.305963 -0.305889 -0.789506 -0.789476 0.220932 0.220772 0.204138 0.247649 0.204226 0.247686 0.234852 0.234717 0.319747 0.209958 0.214744 0.209924 0.255024 0.255482 0.233037 0.233049 0.235786 0.235777 0.252217 0.227062 0.225915 0.227051 0.252209 0.225919 0.00000 -5.62565674e-03 7.51581646e-01 2.53889880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0143 1.9103 0.6453 2.0164 -105.4626 -118.7985 -128.9526 0.0870 0.0336 -2.3739 12.2753 -1.0606 -11.2147 0.0870 0.0336 -2.3739 -1.7336 57.6735 14.0563 -1.2686 -5.9684 64.3857 -0.7688 18.1487 2.4688 0.4862 -7982.3820 -1626.9857 -694.8172 -20.1114 -1.2965 -23.9025 0.5839 -0.1906 -4.8249 -1708.5509 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AuxInfo=1/0/N:11,20,21,8,16,17,18,19,12,13,5,6,7,14,15,9,10,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:45ON2N2CCCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s6;s3s7;s8;s9;s10;s2;s3;s12;s13;s14s16;s15s17;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s11;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000255097 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:11,20,21,8,16,17,18,19,12,13,5,6,7,14,15,9,10,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:45ON2N2CCCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s6;s3s7;s8;s9;s10;s2;s3;s12;s13;s14s16;s15s17;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s11;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25181.inp" -scrdir="/scratch/" chk=000255097-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 000255097 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000194 0.000032 0.116167 0.025820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.563972e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1637.2698654766 258 600 258 77 77 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 45 45 45 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 0 0 260.2053999999998 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4.577217 4.572374 1.544430 4.681491 4.670249 0.000000 3.145718 2.438729 6.852889 3.278128 3.657911 2.579735 4.729952 4.563651 1.417824 5.858483 5.459488 0.000000 3.145960 6.849490 2.438786 3.276926 3.653399 4.729856 2.579943 4.556350 5.857075 1.417872 5.443403 6.211696 0.000000 5.372321 1.369637 7.845831 4.776383 4.650576 3.722847 6.061192 4.656300 2.367655 7.254237 5.220379 2.790877 7.995633 0.000000 5.375073 7.845075 1.369667 4.777668 4.652412 6.061400 3.722777 4.653357 7.255470 2.367639 5.206610 7.999536 2.790925 9.042990 0.000000 4.451500 2.824224 8.100730 4.588567 4.681733 3.855693 6.079279 5.422810 2.437179 7.166016 6.048185 1.412200 7.498011 2.439146 9.216330 0.000000 4.452680 8.097063 2.824223 4.587890 4.677953 6.079228 3.855825 5.414986 7.164954 2.437169 6.029037 7.499091 1.412215 9.212245 2.439118 8.730940 0.000000 5.425879 2.435925 8.549317 5.215370 5.112762 4.305641 6.654224 5.468138 2.788127 7.789695 5.946333 2.436408 8.313104 1.419623 9.697264 1.411019 9.528539 0.000000 5.428147 8.546882 2.435940 5.215758 5.111799 6.654313 4.305670 5.462223 7.789839 2.788112 5.928239 8.315974 2.436446 9.695023 1.419603 9.530966 1.411007 10.173617 0.000000 6.739501 2.459404 8.674929 5.960504 5.683083 4.897723 7.107767 5.314670 3.733527 8.274145 5.657115 4.306051 9.145550 1.515940 9.855031 3.843056 10.308960 2.561438 10.640153 0.000000 6.742770 8.675325 2.459497 5.962437 5.686879 7.108097 4.897666 5.314051 8.276327 3.733557 5.645924 9.150735 4.306091 9.856714 1.515929 10.314918 3.842967 10.644442 2.561331 10.487702 0.000000 2.576112 3.303533 4.758713 2.157481 1.106798 2.820458 3.527258 2.183896 2.692500 4.058338 2.783629 3.002706 4.471916 4.031312 5.684918 3.822522 5.482845 4.279108 6.029236 5.147992 6.720400 0.000000 2.574922 4.755654 3.308772 2.157215 1.106792 3.527237 2.820653 2.183758 4.058285 2.692503 2.779364 4.475063 2.996877 5.682180 4.035776 5.485247 3.818101 6.028918 4.279377 6.715837 5.155092 1.773005 0.000000 2.658795 3.186154 5.175932 2.173759 3.517375 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10.141068 4.213344 10.601779 2.891966 10.894440 1.106188 10.725087 5.297320 6.877779 6.383248 5.436694 8.253688 7.430764 4.645205 6.401294 7.721629 6.553943 5.599263 4.852619 5.900731 9.440193 4.995625 11.335501 2.851447 11.821036 1.793197 0.000000 7.499204 3.206200 9.616730 6.794372 6.661944 5.595029 7.926017 6.358776 4.397549 9.170973 6.759165 4.833268 10.035131 2.177664 10.834060 4.212637 11.245427 2.885337 11.619867 1.106169 11.483340 6.112656 7.710920 6.130308 5.406651 8.307749 7.660789 5.374145 7.150581 7.814663 7.806283 6.858271 6.219609 5.914023 9.867844 4.994646 11.995426 2.836367 12.616637 1.793581 1.780716 0.000000 7.200088 9.046174 3.199367 6.458084 5.931748 7.663744 5.592578 5.498988 8.702651 4.391901 5.525151 9.528132 4.829320 10.142475 2.177107 10.609507 4.212792 10.899555 2.891402 10.723850 1.106177 6.883027 5.305139 8.252663 7.429107 6.381986 5.435761 6.400619 4.646861 7.723584 4.836409 5.582452 6.540162 9.449800 5.900423 11.345681 4.994916 11.826733 2.850707 10.187129 10.849907 11.760635 0.000000 6.821600 8.215594 2.509270 5.834189 5.578145 6.790748 4.759415 4.957319 7.956974 3.882442 5.355509 8.963252 4.764019 9.407615 2.150828 10.103865 4.589859 10.311862 3.456376 9.923403 1.100952 6.630337 5.246952 7.309110 6.367015 5.480191 4.315310 5.646134 3.912103 7.221920 4.999958 5.308059 6.448581 8.969409 5.822995 10.943693 5.576070 11.283495 3.836643 9.272115 10.191012 10.896444 1.793217 0.000000 7.501429 9.617355 3.206091 6.795782 6.665153 7.926102 5.594810 6.358307 9.172684 4.397492 6.748104 10.039097 4.833422 10.835806 2.177647 11.250190 4.212832 11.623551 2.885532 11.484011 1.106173 7.714849 6.118663 8.305627 7.660025 6.128144 5.406237 7.152907 5.375414 7.814087 6.203240 6.844691 7.795016 9.873238 5.914272 12.001522 4.994963 12.620828 2.836770 10.895745 11.762486 12.457562 1.780712 1.793586 0.000000 C18H24N2O 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 0 0 260.2053999999998 AuxInfo=1/0/N:11,20,21,8,16,17,18,19,12,13,5,6,7,14,15,9,10,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:45ON2N2CCCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s6;s3s7;s8;s9;s10;s2;s3;s12;s13;s14s16;s15s17;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s11;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6756731 0.1454254 0.1311294 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= 15225 NPrTT= 76758 LenC2= 13247 LenP2D= 41608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.01D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 245 245 246 247 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -883.440561655372 -883.568812134305 -0.128250478933 -883.832110148395 -0.263298014090 -883.841463659806 -0.009353511411 -883.852946500302 -0.011482840496 -883.853590126515 -0.000643626214 -883.853680568664 -0.000090442148 -883.853685945996 -0.000005377332 -883.853842621875 -0.000156675880 -883.853849076231 -0.000006454356 -883.853848400016 0.000000676215 -883.853849232989 -0.000000832973 -883.853849250050 -0.000000017061 -883.853849250428 -0.000000000378 -883.853849250535 -0.000000000107 -883.853849250586 -0.000000000051 -883.853849251 16 8.793004156833e+02 -5.330375780732e+03 1.929951650322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221860 IEndB= 221860 NGot= 402653184 MDV= 402514787 LenX= 402514787 LenY= 402447782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652472 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= 760000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.71D+02 8.52D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 9.91D+01 1.63D+00. 135 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.82D-01 4.46D-02. 135 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 4.55D-05 4.59D-04. 68 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 5.29D-09 7.22D-06. 4 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 7.79D-13 6.39D-08. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.03D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 615 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.816 -0.073 204.247 0.054 -16.671 150.305 415.272 -0.189 389.988 0.150 -62.820 284.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6354.400S 2018-02-13T17:30:38.000+01:00 -18.75826 -13.98751 -13.98750 -9.96047 -9.94100 -9.94099 -9.93931 -9.93930 -9.91778 -9.91777 -9.90805 -9.90805 -9.90427 -9.90425 -9.89674 -9.89672 -9.88578 -9.88577 -9.87583 -9.87179 -9.86717 -0.92494 -0.85824 -0.85823 -0.73855 -0.72309 -0.72281 -0.71828 -0.70098 -0.67296 -0.64763 -0.62789 -0.61474 -0.60936 -0.56022 -0.54504 -0.54475 -0.53140 -0.52876 -0.48211 -0.45404 -0.44580 -0.43940 -0.43677 -0.42585 -0.41619 -0.40921 -0.39048 -0.38853 -0.37806 -0.37688 -0.37247 -0.36558 -0.36198 -0.35648 -0.35278 -0.34603 -0.33426 -0.33223 -0.32667 -0.32433 -0.31917 -0.31752 -0.31140 -0.30808 -0.29842 -0.28919 -0.27521 -0.26748 -0.26601 -0.24970 -0.24935 -0.22297 -0.22110 -0.21449 -0.19686 -0.19452 -0.05460 -0.04995 -0.04524 -0.04052 0.03794 0.07542 0.08410 0.08889 0.09695 0.10440 0.10520 0.10577 0.10964 0.11478 0.12752 0.12948 0.13043 0.13223 0.14061 0.14244 0.14828 0.15425 0.15435 0.16017 0.16550 0.16939 0.18237 0.18374 0.18507 0.18769 0.19207 0.19285 0.19680 0.20342 0.20618 0.20961 0.21239 0.22385 0.22790 0.23322 0.23353 0.23980 0.25178 0.25348 0.25812 0.26038 0.26360 0.26786 0.27598 0.27671 0.29378 0.29491 0.29538 0.30235 0.30574 0.31975 0.32567 0.33190 0.33494 0.34499 0.35065 0.35163 0.35452 0.35530 0.36013 0.36314 0.36596 0.37786 0.38275 0.38950 0.38991 0.39303 0.40644 0.40730 0.40951 0.41440 0.41999 0.42075 0.43522 0.44199 0.44944 0.45181 0.46015 0.46632 0.49232 0.49593 0.51087 0.51366 0.51808 0.53046 0.55248 0.56275 0.57696 0.58904 0.59058 0.60267 0.60674 0.60971 0.61398 0.62376 0.63184 0.66491 0.68946 0.69827 0.71360 0.71627 0.74034 0.75399 0.75970 0.77621 0.79024 0.81838 0.83625 0.84484 0.87430 0.87610 0.90308 0.90664 0.91382 0.92723 0.92869 0.93859 0.94489 0.95883 0.97106 0.97299 0.98533 1.01721 1.04580 1.05160 1.06093 1.06671 1.07481 1.07961 1.09008 1.10088 1.11125 1.13413 1.14554 1.14702 1.16718 1.17511 1.18504 1.19462 1.20043 1.23968 1.25563 1.26941 1.27323 1.29470 1.30569 1.30599 1.38855 1.40385 1.42944 1.43503 1.50245 1.50632 1.57328 1.75204 22.34330 22.39544 22.48798 22.51860 22.52533 22.56475 22.57284 22.60532 22.63030 22.63456 22.65446 22.65493 22.67612 22.68977 22.70188 22.71059 22.75004 22.75129 31.56578 31.56679 41.54159 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 44 45 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.450064 -0.071252 -0.071364 0.298762 -0.447982 -0.591993 -0.592371 -0.386471 0.165340 0.165306 -0.709806 -0.316821 -0.317221 0.133343 0.133310 -0.188894 -0.188870 -0.305944 -0.305888 -0.789497 -0.789484 0.220919 0.220759 0.204154 0.247663 0.204239 0.247694 0.234850 0.234714 0.319746 0.209956 0.214744 0.209922 0.255010 0.255471 0.233032 0.233042 0.235788 0.235782 0.252214 0.227062 0.225914 0.227054 0.252210 0.225921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C C C C C C C C C -0.130318 -0.071252 -0.071364 0.298762 -0.006304 -0.140177 -0.140438 0.083093 0.165340 0.165306 -0.075184 -0.061811 -0.061749 0.133343 0.133310 0.044138 0.044172 -0.070156 -0.070106 -0.084307 -0.084298 0.00000 4.84916278e-04 -7.56544927e-01 2.38768208e-01 2.70815664e+02 -7.26532159e-02 2.04247491e+02 5.35239027e-02 -1.66714242e+01 1.50305230e+02 -20.3587 -19.9410 -0.0005 -0.0003 0.0002 8.4688 9.5907 19.4114 22.6739 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.2657 -19.7249 22.6647 23.3791 37.5932 40.8130 52.4835 93.1929 116.7063 121.1354 140.6582 186.8406 193.1160 200.5923 223.9996 225.8934 242.1615 243.3512 264.3185 328.3296 334.6327 375.5074 388.6377 396.7023 423.8032 433.6242 438.1295 477.5510 510.0904 527.3629 540.2426 546.0356 555.6102 626.5118 654.6446 712.8703 733.6833 749.3995 751.9568 756.8164 764.7315 810.7250 812.5427 838.5182 854.5871 897.5828 907.9161 910.7219 915.6699 926.8685 928.7624 954.6806 961.3035 985.5298 989.0105 991.0043 991.1440 1003.5441 1020.7537 1045.4823 1047.4631 1048.9236 1085.2851 1085.4522 1110.1377 1111.8953 1157.6910 1166.9020 1171.7344 1172.5412 1189.1879 1231.1858 1235.2252 1240.9963 1268.6946 1268.9607 1294.0070 1301.7786 1305.3674 1317.7239 1320.1471 1327.1824 1354.9374 1373.4045 1381.7261 1386.7769 1388.2173 1394.6636 1398.7008 1444.1842 1448.1218 1450.1261 1462.4636 1464.6971 1466.2951 1470.8017 1471.0395 1473.1726 1475.2874 1478.3720 1489.3370 1573.4931 1575.0561 1580.8832 1581.9974 2958.8271 2965.5192 2968.7311 2980.9224 2982.4250 2982.4837 2993.8157 3027.2489 3048.7625 3059.6949 3059.9754 3060.0182 3069.5502 3070.4345 3070.7427 3114.7067 3114.7797 3129.8635 3129.9087 3151.1641 3151.2705 3173.4400 3173.4994 3513.8548 1.0348 1.0317 3.6524 3.6158 4.5304 3.0536 4.6545 2.1547 3.0370 3.5157 4.5664 3.2462 2.9973 4.2049 4.0461 1.3915 4.2008 3.5151 2.1558 2.7869 2.2502 1.2735 2.9302 1.8081 3.5742 3.4661 3.5657 2.1716 2.9982 4.9020 5.1862 5.1069 3.4615 6.0307 3.7297 4.8649 3.6129 1.3935 3.6521 1.2844 1.7037 2.7231 2.2011 1.7414 2.6065 1.6195 1.5007 1.4794 1.8591 2.3543 2.0912 4.7605 5.4210 2.0806 1.6765 1.4170 1.4134 1.7984 2.1249 2.1437 1.5847 1.9372 1.5657 1.5726 2.1731 1.9922 1.5202 1.2535 1.1311 1.1919 1.4341 1.9950 1.9952 1.2952 2.9631 3.2046 1.3666 1.1879 2.7027 2.3400 2.4197 2.3470 1.5005 1.8562 1.2144 1.4993 1.3192 1.9060 2.1367 1.7078 2.3269 1.3923 1.1513 1.1315 1.1389 1.0466 1.0476 1.0758 1.0427 1.0416 1.0916 6.4494 6.4941 5.5129 5.4553 1.0679 1.0669 1.0353 1.0598 1.0381 1.0381 1.0593 1.1001 1.1018 1.0923 1.0972 1.0973 1.0974 1.0938 1.1017 1.0981 1.0981 1.0874 1.0874 1.0953 1.0952 1.0972 1.0972 1.0654 0.0003 0.0002 0.0011 0.0012 0.0038 0.0030 0.0076 0.0110 0.0244 0.0304 0.0532 0.0668 0.0659 0.0997 0.1196 0.0418 0.1451 0.1226 0.0887 0.1770 0.1485 0.1058 0.2608 0.1677 0.3782 0.3840 0.4033 0.2918 0.4596 0.8032 0.8918 0.8971 0.6296 1.3947 0.9418 1.4566 1.1458 0.4611 1.2167 0.4334 0.5870 1.0545 0.8562 0.7214 1.1215 0.7687 0.7288 0.7229 0.9184 1.1916 1.0628 2.5563 2.9515 1.1906 0.9662 0.8199 0.8181 1.0671 1.3045 1.3805 1.0244 1.2558 1.0865 1.0916 1.5779 1.4511 1.2004 1.0056 0.9150 0.9655 1.1949 1.7818 1.7936 1.1752 2.8101 3.0403 1.3483 1.1861 2.7134 2.3939 2.4846 2.4357 1.6230 2.0628 1.3660 1.6988 1.4979 2.1843 2.4629 2.0986 2.8750 1.7250 1.4508 1.4302 1.4428 1.3340 1.3357 1.3756 1.3370 1.3413 1.4266 9.4080 9.4921 8.1177 8.0441 5.5084 5.5282 5.3761 5.5487 5.4404 5.4408 5.5941 5.9399 6.0341 6.0246 6.0531 6.0537 6.0919 6.0758 6.1209 6.2766 6.2769 6.2759 6.2761 6.4078 6.4081 6.5104 6.5106 7.7507 0.3175 0.5862 0.1843 0.1200 0.5228 0.0494 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