Gaussian 09 GINC-KIMIK2076 CBGUSER 000189577 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:6,7,8,20,22,16,19,10,11,12,13,21,15,17,5,9,14,18,4,3,1,2/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.2/rA:47OON2CCCCCC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s9;s9;s10;s11;s1s12s13;s1;s15;s2s16;s2s3;s18;s19;s3;s20s21;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4880.inp" -scrdir="/scratch/" chk=000189577.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 000189577 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R47 R48 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 14 15 17 18 18 21 5 6 7 8 9 23 24 25 26 27 28 29 30 31 32 33 10 11 12 34 13 35 14 36 14 37 16 38 39 17 40 41 42 43 19 20 44 22 45 22 46 47 1.3785 1.4614 1.4778 1.3594 1.3642 1.363 1.5577 1.5385 1.5384 1.5436 1.5017 1.1087 1.1086 1.0944 1.0963 1.0935 1.0964 1.0944 1.0936 1.094 1.094 1.0949 1.4097 1.4003 1.3892 1.0899 1.4 1.0898 1.4105 1.0869 1.3983 1.0837 1.5259 1.103 1.1039 1.5222 1.1113 1.1137 1.1029 1.1041 1.4166 1.3889 1.085 1.4055 1.0908 1.3993 1.0966 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 14 17 18 5 5 5 6 6 7 4 4 4 9 9 23 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 1 1 1 16 16 38 15 15 15 17 17 40 2 2 2 16 16 42 2 2 3 18 18 20 19 19 22 3 3 22 20 20 21 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 18 21 6 7 8 7 8 8 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 10 11 11 12 34 34 13 35 35 14 36 36 14 37 37 12 13 13 16 38 39 38 39 39 17 40 41 40 41 41 16 42 43 42 43 43 3 19 19 20 44 44 22 45 45 22 46 46 21 47 47 118.1277 117.6293 116.7957 110.4344 110.4518 107.9262 109.6348 109.1746 109.1809 114.2632 108.8121 108.8104 109.8023 109.8262 104.9007 111.3638 111.2095 111.7109 107.2228 107.5267 107.5849 111.2332 111.3833 111.717 107.2178 107.5499 107.5141 111.6883 111.7016 111.1153 107.6762 107.2032 107.2164 120.2322 120.5874 119.1747 120.8736 119.6143 119.512 121.1517 119.8441 119.0042 118.7106 121.8169 119.4725 118.4299 119.7164 121.8537 112.7674 125.5736 121.6584 103.0531 108.2588 109.1705 112.4544 112.8187 110.6854 112.8329 109.5429 109.118 109.6658 109.1177 106.3535 102.64 108.0687 108.3675 113.3038 113.8009 110.1466 119.6535 115.9421 124.4041 116.9697 120.1847 122.8457 120.0659 120.0813 119.8529 122.7773 115.4958 121.7269 118.9873 120.4551 120.5576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 14 14 14 18 18 18 17 17 21 21 18 18 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 23 23 24 24 5 5 11 11 5 5 10 10 9 9 34 34 9 9 35 35 10 10 36 36 11 11 37 37 1 1 1 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 2 2 3 3 18 18 44 44 19 19 45 45 3 3 46 46 1 1 1 1 1 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 15 15 15 17 17 17 18 18 18 18 21 21 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 12 13 16 38 39 16 42 43 3 19 2 19 22 46 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 11 10 11 10 11 12 34 12 34 13 35 13 35 14 36 14 36 14 37 14 37 1 13 1 13 1 12 1 12 17 40 41 17 40 41 17 40 41 2 42 43 2 42 43 2 42 43 20 44 20 44 22 45 22 45 21 47 21 47 20 47 20 47 -179.5705 0.7077 177.4633 -63.2385 57.3257 -179.4276 -59.4522 59.8923 0.9082 -179.2526 179.9314 0.1067 -0.0624 179.9403 60.8105 -176.0881 -62.3207 -60.633 62.4684 176.2358 -179.9201 -56.8187 56.9487 177.4252 -63.0478 57.1727 -60.6485 58.8785 179.0991 58.915 178.442 -61.3374 63.0498 -177.4006 -57.1466 -58.8662 60.6834 -179.0626 -178.4258 -58.8763 61.3778 60.3644 -60.2981 -179.9797 -179.5698 59.7677 -59.9139 -59.726 179.6115 59.9299 90.4109 -90.4601 -32.1529 146.9761 -147.0093 32.1197 179.513 -0.5608 0.3718 -179.702 -179.4896 0.5688 -0.3515 179.7068 -0.1416 179.8925 179.9321 -0.0338 0.1013 -179.8824 -179.9565 0.0597 -179.8504 -0.1162 0.1162 179.8504 179.8352 0.1365 -0.1814 -179.8801 -85.1442 152.3816 36.3252 158.5079 36.0337 -80.0227 32.4534 -90.0208 153.9228 -79.8547 163.8694 37.009 42.5505 -73.7254 159.4142 158.6756 42.3998 -84.4606 -179.9099 0.0859 -0.0794 179.9164 0.0055 -179.981 -179.9902 0.0234 0.0335 -179.9522 -179.98 0.0343 -0.0048 179.9809 179.9923 -0.022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83973 LenC2= 12986 LenP2D= 39788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.82D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00245 0.00263 0.00303 0.00350 0.00461 0.00668 0.00704 0.00920 0.01531 0.01964 0.01967 0.02004 0.02034 0.02049 0.02060 0.02064 0.02077 0.02088 0.02099 0.02103 0.02113 0.02119 0.02138 0.02143 0.02150 0.02192 0.02239 0.03592 0.04003 0.04621 0.04899 0.04943 0.05183 0.05347 0.05409 0.05413 0.05428 0.05443 0.05446 0.05502 0.05517 0.05603 0.05648 0.05920 0.08454 0.09940 0.10561 0.10999 0.12106 0.13237 0.13358 0.13526 0.14612 0.14788 0.15439 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16020 0.16050 0.16061 0.16102 0.21289 0.21979 0.22002 0.22010 0.22297 0.22470 0.22927 0.23112 0.23640 0.24468 0.24659 0.24974 0.25165 0.25609 0.26453 0.28174 0.28586 0.28705 0.29342 0.30014 0.30593 0.32221 0.32406 0.32639 0.32754 0.32794 0.33242 0.33259 0.33352 0.33382 0.34056 0.34138 0.34158 0.34261 0.34304 0.34316 0.34369 0.34386 0.34403 0.34419 0.34718 0.34808 0.34829 0.35148 0.35357 0.35381 0.35524 0.35690 0.38242 0.39989 0.40991 0.41469 0.43046 0.44248 0.44644 0.45016 0.45094 0.46502 0.47709 0.48613 0.50487 0.51668 0.52026 RFO step: Lambda=-2.01165243D-07. 1 2 3 0.00222989 0.00000296 0.00000000 0.00000149 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.65613 2.78819 2.81658 2.62249 2.56364 2.58428 2.97551 2.92946 2.92946 2.93347 2.87560 2.09561 2.09545 2.09116 2.08744 2.09244 2.08739 2.09097 2.09223 2.09172 2.09184 2.09060 2.68886 2.67740 2.65933 2.07251 2.67233 2.07302 2.67738 2.06829 2.67664 2.06725 2.89246 2.09617 2.09343 2.88955 2.09104 2.09076 2.08718 2.08511 2.68727 2.65634 2.06528 2.68445 2.06963 2.66226 2.07106 2.06664 2.05526 2.04341 2.05014 1.93034 1.93277 1.87581 1.90945 1.90724 1.90774 2.03402 1.87237 1.87100 1.90837 1.90976 1.86049 1.92745 1.94150 1.93923 1.88562 1.88156 1.88638 1.94214 1.92761 1.93989 1.88458 1.88569 1.88174 1.93932 1.93951 1.93443 1.88305 1.88266 1.88253 2.11591 2.11955 2.04769 2.12392 2.08135 2.07789 2.12943 2.08022 2.07352 2.09163 2.11948 2.07206 2.08330 2.08568 2.11419 2.01820 2.17460 2.09031 1.86237 1.91097 1.91819 1.93394 1.93074 1.90723 1.97846 1.89900 1.90136 1.90808 1.89524 1.87923 1.85163 1.89983 1.90450 1.95596 1.95487 1.89560 2.08339 2.03893 2.16085 2.05394 2.09152 2.13773 2.08699 2.09352 2.10267 2.15262 2.01826 2.11231 2.06184 2.11955 2.10180 3.14101 0.01174 3.11453 -1.07468 1.02040 3.13817 -1.03707 1.02900 0.01906 -3.12690 3.13887 0.00196 -0.00126 3.14022 1.07174 -3.06655 -1.07390 -1.04805 1.09684 3.08950 -3.13075 -0.98586 1.00680 3.11459 -1.07496 1.02753 -1.03508 1.05855 -3.12214 1.05299 -3.13656 -1.03407 1.09935 -3.09098 -1.00315 -1.03270 1.06016 -3.13520 -3.12046 -1.02761 1.06022 1.05619 -1.04081 -3.13388 -3.13158 1.05461 -1.03846 -1.04245 -3.13944 1.05067 1.56206 -1.58815 -0.56403 2.56895 -2.59574 0.53724 -3.13831 0.01001 0.01155 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0.00003 -0.00001 -0.00006 0.00008 -0.00003 -0.00009 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00037 -0.00002 0.00008 0.00000 0.00015 0.00016 -0.00021 0.00021 -0.00023 0.00029 -0.00029 0.00029 -0.00008 -0.00005 -0.00004 0.00001 0.00005 0.00013 0.00001 -0.00006 0.00003 0.00012 -0.00007 -0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00002 -0.00010 0.00010 0.00000 0.00000 -0.00006 0.00006 -0.00002 0.00008 -0.00006 0.00005 0.00003 -0.00008 0.00007 -0.00009 0.00002 0.00005 0.00005 -0.00009 -0.00021 0.00013 0.00010 0.00027 -0.00014 -0.00014 -0.00005 0.00005 -0.00011 0.00015 -0.00012 0.00010 0.00006 0.00003 -0.00004 0.00012 0.00004 -0.00019 -0.00003 0.00006 -0.00004 0.00007 -0.00002 -0.00005 -0.00004 -0.00002 0.00006 0.00005 -0.00006 0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00037 0.00058 0.00085 0.00082 -0.00039 -0.00020 -0.00044 0.00011 0.00008 -0.00006 -0.00003 0.00002 -0.00010 -0.00252 -0.00212 -0.00180 -0.00226 -0.00186 -0.00154 -0.00249 -0.00209 -0.00177 -0.00033 -0.00041 -0.00031 -0.00059 -0.00067 -0.00057 -0.00030 -0.00038 -0.00029 -0.00099 -0.00086 -0.00091 -0.00051 -0.00039 -0.00044 -0.00080 -0.00068 -0.00073 0.00149 0.00151 0.00149 0.00118 0.00120 0.00118 0.00137 0.00139 0.00137 0.00136 0.00165 0.00100 0.00129 0.00066 0.00095 -0.00004 0.00039 -0.00032 0.00011 -0.00022 -0.00013 0.00006 0.00015 0.00033 0.00033 -0.00010 -0.00010 0.00019 -0.00001 0.00010 -0.00010 -0.00041 -0.00007 -0.00041 -0.00007 0.00019 -0.00018 0.00039 0.00002 0.00118 0.00099 0.00091 0.00100 0.00081 0.00073 0.00110 0.00091 0.00083 -0.00018 -0.00032 -0.00018 -0.00005 -0.00018 -0.00004 0.00008 -0.00005 0.00008 0.00013 0.00006 0.00009 0.00002 -0.00016 0.00003 -0.00008 0.00011 0.00015 0.00016 -0.00004 -0.00003 -0.00009 -0.00010 0.00004 0.00003 2.65613 2.78807 2.81653 2.62239 2.56366 2.58422 2.97533 2.92945 2.92950 2.93354 2.87549 2.09564 2.09542 2.09118 2.08749 2.09247 2.08740 2.09098 2.09229 2.09173 2.09186 2.09061 2.68885 2.67735 2.65920 2.07253 2.67219 2.07303 2.67736 2.06833 2.67666 2.06725 2.89233 2.09615 2.09350 2.88958 2.09106 2.09075 2.08712 2.08519 2.68725 2.65625 2.06532 2.68446 2.06963 2.66225 2.07107 2.06663 2.05526 2.04343 2.05010 1.92997 1.93275 1.87589 1.90945 1.90739 1.90790 2.03381 1.87258 1.87077 1.90866 1.90947 1.86078 1.92737 1.94145 1.93919 1.88563 1.88161 1.88651 1.94215 1.92755 1.93992 1.88471 1.88562 1.88172 1.93935 1.93947 1.93445 1.88304 1.88264 1.88255 2.11581 2.11965 2.04769 2.12392 2.08130 2.07795 2.12941 2.08030 2.07346 2.09168 2.11951 2.07198 2.08337 2.08559 2.11421 2.01825 2.17465 2.09022 1.86216 1.91110 1.91829 1.93421 1.93059 1.90709 1.97841 1.89905 1.90125 1.90822 1.89511 1.87933 1.85169 1.89986 1.90445 1.95607 1.95491 1.89541 2.08336 2.03900 2.16081 2.05401 2.09150 2.13768 2.08695 2.09350 2.10273 2.15268 2.01819 2.11231 2.06181 2.11954 2.10184 3.14099 0.01137 3.11511 -1.07383 1.02121 3.13778 -1.03728 1.02855 0.01917 -3.12682 3.13880 0.00193 -0.00124 3.14012 1.06922 -3.06868 -1.07570 -1.05031 1.09498 3.08796 -3.13324 -0.98795 1.00503 3.11427 -1.07537 1.02722 -1.03567 1.05788 -3.12272 1.05269 -3.13694 -1.03435 1.09837 -3.09184 -1.00406 -1.03321 1.05977 -3.13564 -3.12126 -1.02829 1.05949 1.05767 -1.03930 -3.13239 -3.13040 1.05581 -1.03728 -1.04107 -3.13805 1.05204 1.56342 -1.58650 -0.56302 2.57024 -2.59508 0.53818 -3.13836 0.01039 0.01123 -3.12320 3.13730 -0.01084 -0.01231 3.12274 -0.00231 -3.13776 3.13213 -0.00331 0.00443 3.13896 -3.13064 0.00389 -3.13624 -0.00599 -0.00062 3.12962 3.13413 0.00497 -0.00029 -3.12945 -1.16789 2.98824 0.94399 3.03600 0.90895 -1.13530 0.91805 -1.20900 3.02994 -1.16020 3.05159 0.91612 0.96171 -1.10968 3.03804 3.00764 0.93625 -1.19922 -3.13835 0.00423 -0.00137 3.14121 0.00006 -3.14054 3.14064 0.00004 0.00055 -3.14057 3.14115 0.00002 0.00004 3.14117 -3.14132 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000019 0.009840 0.002230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.868929e-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 R47 R48 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 14 15 17 18 18 21 5 6 7 8 9 23 24 25 26 27 28 29 30 31 32 33 10 11 12 34 13 35 14 36 14 37 16 38 39 17 40 41 42 43 19 20 44 22 45 22 46 47 1.4056 1.4754 1.4905 1.3878 1.3566 1.3675 1.5746 1.5502 1.5502 1.5523 1.5217 1.109 1.1089 1.1066 1.1046 1.1073 1.1046 1.1065 1.1072 1.1069 1.107 1.1063 1.4229 1.4168 1.4073 1.0967 1.4141 1.097 1.4168 1.0945 1.4164 1.0939 1.5306 1.1092 1.1078 1.5291 1.1065 1.1064 1.1045 1.1034 1.422 1.4057 1.0929 1.4206 1.0952 1.4088 1.096 1.0936 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A82 A83 A84 14 17 18 5 5 5 6 6 7 4 4 4 9 9 23 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 1 1 1 16 16 38 15 15 15 17 17 40 2 2 2 16 16 42 2 2 3 18 18 20 19 19 22 3 3 22 20 20 21 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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109.1197 112.068 112.0057 108.6102 119.3696 116.8223 123.8076 117.6818 119.8354 122.4828 119.5756 119.95 120.4744 123.3362 115.6375 121.0263 118.1346 121.4411 120.4243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 15 15 14 14 14 18 18 18 17 17 21 21 18 18 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 23 23 24 24 5 5 11 11 5 5 10 10 9 9 34 34 9 9 35 35 10 10 36 36 11 11 37 37 1 1 1 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 2 2 3 3 18 18 44 44 19 19 45 45 3 3 46 1 1 1 1 1 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 15 15 15 17 17 17 18 18 18 18 21 21 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 12 13 16 38 39 16 42 43 3 19 2 19 22 46 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 11 10 11 10 11 12 34 12 34 13 35 13 35 14 36 14 36 14 37 14 37 1 13 1 13 1 12 1 12 17 40 41 17 40 41 17 40 41 2 42 43 2 42 43 2 42 43 20 44 20 44 22 45 22 45 21 47 21 47 20 47 20 179.9665 0.6727 178.4493 -61.5749 58.4644 179.804 -59.42 58.9571 1.0921 -179.1579 179.8438 0.1123 -0.0725 179.9212 61.406 -175.7006 -61.5298 -60.049 62.8444 177.0152 -179.3789 -56.4855 57.6853 178.4531 -61.5906 58.8733 -59.3059 60.6504 -178.8857 60.3321 -179.7116 -59.2476 62.9884 -177.0999 -57.4762 -59.1691 60.7426 -179.6337 -178.7893 -58.8776 60.7461 60.515 -59.634 -179.5583 -179.426 60.4249 -59.4994 -59.7278 -179.8768 60.1989 89.4994 -90.9942 -32.3164 147.1901 -148.725 30.7814 -179.8122 0.5733 0.6618 -178.9528 179.7665 -0.6137 -0.7085 178.9113 -0.1514 -179.7994 179.4639 -0.1841 0.2429 179.8499 -179.3783 0.2287 -179.6698 -0.3395 -0.0122 179.3181 179.5615 0.295 -0.0389 -179.3054 -66.9831 171.157 54.0347 173.8929 52.0329 -65.0894 52.5376 -69.3223 173.5554 -66.4643 174.8613 52.5 55.1048 -63.5696 174.0691 172.3206 53.6462 -68.7151 -179.8216 0.2389 -0.0838 179.9767 0.0124 -179.9417 179.9502 -0.0039 0.0229 -179.9509 179.9768 0.003 0.0069 179.981 -179.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 274.2087999999998 AuxInfo=1/0/N:6,7,8,20,22,16,19,10,11,12,13,21,15,17,5,9,14,18,4,3,1,2/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.2/rA:47OON2CCCCCC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s9;s9;s10;s11;s1s12s13;s1;s15;s2s16;s2s3;s18;s19;s3;s20s21;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.042261 0.000000 5.483895 2.354589 0.000000 6.469695 9.545152 10.343599 0.000000 5.663731 9.107871 10.186665 1.557680 0.000000 6.450128 8.998906 9.792322 1.538516 2.542993 0.000000 6.383847 9.405945 9.900942 1.538380 2.543149 2.514808 0.000000 7.942160 11.070456 11.873607 1.543644 2.507863 2.511961 2.511948 0.000000 4.162877 7.672172 8.823280 2.569840 1.501733 3.063043 3.061572 3.882658 0.000000 3.607879 7.363538 8.354335 3.414174 2.524725 4.113093 3.283022 4.722022 1.409687 0.000000 3.708419 6.846767 8.221828 3.412448 2.521156 3.287055 4.105356 4.722692 1.400317 2.423358 0.000000 2.322699 6.168476 7.207075 4.644942 3.806021 5.071867 4.415604 6.039457 2.434504 1.389174 2.805329 0.000000 2.469508 5.523769 7.042864 4.654067 3.814317 4.430105 5.072966 6.050717 2.439091 2.811928 1.399995 2.452617 0.000000 1.378534 5.116687 6.469997 5.138953 4.291979 5.185394 5.180862 6.590387 2.790281 2.408735 2.404019 1.410530 1.398325 0.000000 1.461393 3.047187 4.954054 7.353984 6.576245 7.078073 7.435386 8.823934 5.098936 4.840578 4.282515 3.678947 2.884980 2.436294 0.000000 2.339101 2.342150 4.198733 8.678878 7.925344 8.455258 8.592827 10.171884 6.426964 5.946041 5.743219 4.637294 4.360688 3.651027 1.525920 0.000000 3.105334 1.477816 2.722565 9.019002 8.500383 8.699595 8.745383 10.554566 7.025013 6.482149 6.413243 5.185702 5.088631 4.340187 2.539359 1.522236 0.000000 5.143959 1.359391 1.364219 10.179914 9.922325 9.535743 9.939361 11.704599 8.538343 8.232758 7.750566 7.091282 6.509309 6.129657 4.290493 3.632426 2.427995 0.000000 6.200005 2.353611 2.460012 10.876720 10.675300 10.066823 10.756936 12.365645 9.346458 9.213833 8.420762 8.153213 7.224848 7.077732 5.165995 4.678767 3.710997 1.416583 0.000000 7.380760 3.609495 2.819519 11.698147 11.641899 10.825818 11.492116 13.169224 10.364625 10.223609 9.489310 9.205547 8.364245 8.211778 6.452773 5.950840 4.819661 2.391701 1.388875 0.000000 6.770407 3.574821 1.362985 11.191980 11.179921 10.555614 10.689579 12.696469 9.878671 9.444546 9.290512 8.366810 8.182693 7.674697 6.255748 5.555012 4.085521 2.322779 2.779486 2.416500 0.000000 7.640069 4.094681 2.425031 11.854881 11.887109 11.065123 11.467830 13.334490 10.619845 10.338804 9.899400 9.311741 8.807647 8.488128 6.932894 6.330526 4.981038 2.735841 2.420784 1.405463 1.399290 0.000000 6.101919 9.776890 10.828253 2.183887 1.108695 3.494694 2.792220 2.699065 2.147674 2.667105 3.370078 4.028610 4.540245 4.779222 7.151507 8.416491 9.038022 10.630457 11.470251 12.455611 11.853784 12.644433 0.000000 6.148778 9.503357 10.756941 2.183822 1.108638 2.790689 3.494768 2.700101 2.147936 3.375987 2.668511 4.535326 4.041071 4.781034 6.891677 8.316776 9.005179 10.366776 11.021650 12.029053 11.767490 12.388986 1.757958 0.000000 7.275199 9.553325 10.142913 2.188972 3.506777 1.094434 2.777276 2.757585 4.080143 4.997104 4.321793 5.926694 5.371828 6.071727 7.881603 9.209463 9.310595 9.958907 10.437221 11.077964 10.788306 11.252439 4.342428 3.781205 0.000000 5.554649 7.922683 8.703133 2.188446 2.822790 1.096294 2.761484 3.480452 2.762004 3.698707 2.731019 4.413626 3.639831 4.369799 6.123138 7.471345 7.651781 8.440808 8.982826 9.748622 9.475439 9.988196 3.840604 3.201749 1.763562 0.000000 6.797541 9.291442 10.279118 2.192609 2.781992 1.093520 3.482339 2.782025 3.386739 4.648700 3.326053 5.584629 4.539485 5.520199 7.277256 8.729363 9.094918 9.887356 10.318642 11.126400 11.070076 11.491955 3.780436 2.578528 1.764765 1.766923 0.000000 5.476544 8.389281 8.827041 2.188681 2.823401 2.761739 1.096372 3.480678 2.760820 2.728804 3.688661 3.627348 4.411008 4.364629 6.539376 7.629282 7.704703 8.901243 9.761616 10.494766 9.626694 10.439334 3.204206 3.840567 3.119123 2.554690 3.771938 0.000000 7.214987 9.949496 10.251377 2.189082 3.507002 2.777807 1.094416 2.757563 4.079207 4.318187 4.991344 5.358412 5.929143 6.068011 8.213899 9.340043 9.355028 10.357958 11.124389 11.749613 10.923779 11.660918 3.782333 4.342597 2.591440 3.119615 3.792029 1.763554 0.000000 6.687938 9.963378 10.456904 2.192620 2.782130 3.482475 1.093594 2.782478 3.384072 3.315936 4.638441 4.518962 5.582228 5.512296 7.868500 8.957959 9.169932 10.551565 11.458734 12.226551 11.289602 12.154764 2.580260 3.781232 3.791802 3.771586 4.346771 1.766651 1.764668 0.000000 8.246382 11.606766 12.404592 2.197259 2.762636 3.481105 2.770272 1.094029 4.177882 4.796206 5.224652 6.172654 6.525600 6.907008 9.246081 10.541867 10.971963 12.288442 13.036255 13.870541 13.268649 13.989048 2.490562 3.052435 3.770952 4.345837 3.794586 3.791338 3.104919 2.592480 0.000000 8.282482 11.377911 12.344074 2.197384 2.762263 2.770745 3.481108 1.093975 4.178482 5.226358 4.800684 6.517219 6.187980 6.909325 9.046910 10.463416 10.946429 12.061847 12.643334 13.488981 13.193345 13.759604 3.050057 2.491281 3.105786 3.791512 2.592532 4.346169 3.771188 3.794780 1.766491 0.000000 8.642177 11.552877 12.190249 2.190733 3.480161 2.763507 2.763676 1.094882 4.734257 5.510882 5.511755 6.780084 6.791240 7.323512 9.502812 10.828041 11.085875 12.080506 12.701327 13.410369 12.917668 13.520927 3.717449 3.718048 2.556768 3.770339 3.135112 3.770574 2.556958 3.135952 1.761877 1.761983 0.000000 4.469071 8.228630 9.051951 3.465665 2.726992 4.483358 3.037177 4.579181 2.166506 1.089950 3.410516 2.146983 3.901870 3.399448 5.793321 6.780674 7.250336 9.051709 10.093269 11.055911 10.106690 11.071491 2.471864 3.702321 5.262884 4.253162 5.120930 2.653953 4.061061 2.724391 4.430887 5.222182 5.337059 0.000000 4.608624 7.385721 8.827749 3.470273 2.729037 3.043999 4.481750 4.588717 2.160404 3.413411 1.089779 3.895106 2.151078 3.390285 4.944154 6.456057 7.134562 8.253331 8.767941 9.816141 9.843877 10.326489 3.703178 2.478702 4.068118 2.654071 2.738422 4.247171 5.263194 5.118454 5.230359 4.444647 5.346508 4.313729 0.000000 2.499980 6.206420 7.054966 5.462395 4.691832 5.988485 4.995479 6.816031 3.429918 2.168709 3.891963 1.086926 3.426791 2.163245 3.960726 4.584279 5.032250 7.096604 8.280582 9.299095 8.219194 9.281739 4.747531 5.490773 6.773649 5.332920 6.582419 4.166832 5.886087 4.946688 6.842740 7.381304 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2.393542 2.451415 9.969083 9.904044 9.225528 9.663719 11.480915 8.625265 8.378838 7.873592 7.383770 6.793932 6.508885 5.133481 4.798587 3.751310 1.422043 0.000000 6.925047 3.669230 2.832338 10.714237 10.806259 9.952633 10.271765 12.200374 9.596766 9.303496 8.950815 8.363203 7.960260 7.629285 6.449910 6.077102 4.875438 2.419789 1.405674 0.000000 6.399117 3.603877 1.367540 10.824519 10.782074 10.391715 10.153428 12.343176 9.487285 8.846751 9.091511 7.756261 8.032314 7.290940 6.272830 5.600404 4.102876 2.328482 2.778737 2.426952 0.000000 7.219314 4.155048 2.443858 11.136245 11.234543 10.528806 10.516054 12.628764 10.011595 9.530595 9.530263 8.542887 8.537902 7.991953 6.955931 6.429058 5.029632 2.767546 2.442343 1.420550 1.408809 0.000000 6.222470 9.412923 10.466678 2.178604 1.108950 3.505832 2.799735 2.683238 2.159430 2.706160 3.404226 4.087587 4.591820 4.862426 7.247916 8.584676 9.072353 10.114483 10.671386 11.560296 11.342725 11.889732 0.000000 6.257694 9.202971 10.556953 2.177495 1.108864 2.784688 3.507217 2.692231 2.160391 3.414124 2.701262 4.591875 4.092299 4.865392 6.967436 8.437197 9.064076 9.984441 10.376974 11.343794 11.475088 11.878994 1.778170 0.000000 7.483505 9.227606 10.113030 2.196714 3.536405 1.106597 2.770461 2.777763 4.170030 5.095335 4.463252 6.058621 5.537863 6.251233 8.076914 9.450397 9.558538 9.540426 9.521173 10.116876 10.647710 10.679584 4.349117 3.786431 0.000000 5.745152 7.589754 8.658271 2.205458 2.839082 1.104628 2.792910 3.505720 2.838729 3.790496 2.845510 4.538948 3.783006 4.535900 6.292348 7.683135 7.867829 8.033093 8.127413 8.878763 9.335161 9.471762 3.852366 3.184436 1.789350 0.000000 7.004304 9.063112 10.326708 2.205807 2.816080 1.107273 3.506614 2.779390 3.483066 4.754960 3.475639 5.723328 4.709860 5.706376 7.459999 8.940655 9.328821 9.617587 9.664662 10.470424 11.051125 11.154606 3.798550 2.575943 1.788847 1.790393 0.000000 5.677017 7.928323 8.462569 2.205900 2.853810 2.781374 1.104598 3.506218 2.842095 2.838820 3.786914 3.764931 4.535103 4.521881 6.725127 7.902887 7.859370 8.232952 8.628008 9.235667 9.057786 9.449587 3.222230 3.858041 3.117275 2.587836 3.810139 0.000000 7.438990 9.523687 9.971523 2.196755 3.537557 2.782419 1.106496 2.766426 4.169038 4.439672 5.108717 5.512011 6.074787 6.246189 8.422985 9.637506 9.566344 9.730659 9.973453 10.457706 10.435247 10.690208 3.791567 4.348757 2.562610 3.153598 3.797469 1.788571 0.000000 6.870278 9.516336 10.031148 2.206206 2.808161 3.506878 1.107159 2.792788 3.447268 3.408441 4.723223 4.634384 5.687286 5.647229 8.036374 9.222013 9.285891 9.881426 10.360646 10.974019 10.642380 11.116954 2.583130 3.799691 3.794977 3.812528 4.375392 1.789828 1.788793 0.000000 8.383914 11.219799 12.095584 2.207466 2.769607 3.506397 2.784388 1.106893 4.209603 4.846423 5.290035 6.243532 6.604490 7.008891 9.361982 10.728417 11.063564 11.744999 12.114198 12.839018 12.795995 13.178516 2.462247 3.054197 3.795890 4.375138 3.805426 3.810741 3.117583 2.588640 0.000000 8.417478 11.056876 12.190570 2.207647 2.762320 2.789727 3.506889 1.106954 4.210382 5.279402 4.866929 6.591642 6.270189 7.016842 9.152981 10.618780 11.068420 11.648520 11.871542 12.662409 12.932230 13.188208 3.028014 2.463720 3.144178 3.808402 2.580172 4.375754 3.790625 3.812913 1.789800 0.000000 8.829543 11.194894 12.014921 2.203459 3.504336 2.777436 2.783744 1.106299 4.804255 5.603408 5.618600 6.898864 6.918173 7.475890 9.667975 11.058200 11.269519 11.586962 11.753361 12.369436 12.593160 12.789531 3.713340 3.715914 2.565436 3.800104 3.122866 3.798582 2.559535 3.151471 1.789018 1.788983 0.000000 4.551969 7.768657 8.504773 3.541369 2.769347 4.569575 3.133773 4.650231 2.180034 1.096727 3.422903 2.163843 3.916918 3.432363 5.868344 6.953346 7.216545 8.385988 9.158017 9.995302 9.374935 10.105606 2.512284 3.746630 5.347432 4.336098 5.216162 2.752599 4.178215 2.817362 4.479923 5.277628 5.427517 0.000000 4.657979 7.139747 8.791255 3.562635 2.766621 3.173889 4.577495 4.679504 2.174097 3.423707 1.096993 3.910143 2.167496 3.431612 4.960720 6.488820 7.193019 8.015962 8.317715 9.401734 9.784189 10.104758 3.734349 2.500672 4.220225 2.757219 2.898041 4.337785 5.375184 5.202098 5.303205 4.515344 5.457258 4.335676 0.000000 2.569283 5.769591 6.449428 5.564413 4.752499 6.113740 5.120313 6.910040 3.468152 2.187454 3.907599 1.094494 3.434270 2.166924 4.041513 4.780335 4.950921 6.452405 7.467030 8.375485 7.455431 8.379648 4.805485 5.550528 6.904423 5.461981 6.721768 4.304140 6.044089 5.061353 6.909789 7.455828 7.637537 2.510844 5.004405 0.000000 2.788822 4.922141 6.851088 5.560823 4.735750 5.135262 6.099760 6.909531 3.456618 3.914031 2.172568 3.450205 1.093943 2.192084 2.593249 4.113744 4.951894 5.991762 6.432384 7.678571 7.989459 8.401144 5.530135 4.779324 6.054103 4.300779 5.112545 5.448402 6.912855 6.678738 7.451382 6.914373 7.637996 5.010676 2.481391 4.346516 0.000000 2.121202 3.924277 6.016694 7.623203 6.638811 7.389009 7.932397 9.003135 5.202357 5.110630 4.217808 4.081713 2.867085 2.766425 1.109245 2.186189 3.513645 5.261423 6.035905 7.393752 7.334091 7.981002 7.208398 6.777825 8.298382 6.514476 7.451363 7.149657 8.804552 8.338172 9.395324 9.072225 9.785010 6.107688 4.733607 4.509681 2.374528 0.000000 2.125342 2.613962 4.712381 7.254267 6.612202 6.792210 7.391037 8.738144 5.177734 5.097034 4.189243 4.074035 2.837630 2.750072 1.107794 2.182766 2.767840 3.803705 4.417876 5.746559 5.929934 6.414182 7.325153 6.890150 7.538628 5.775867 6.995854 6.490596 8.105317 7.954638 9.255112 8.922481 9.356451 6.100816 4.705809 4.514001 2.342805 1.808027 0.000000 3.370801 2.599764 4.626920 9.638810 8.822527 9.305765 9.712084 11.106756 7.331802 7.010232 6.426338 5.756434 5.015096 4.587359 2.158497 1.106528 2.163869 3.927202 4.830417 6.156419 5.953989 6.650803 9.388686 9.080317 10.085411 8.312241 9.482898 8.783081 10.482130 10.138954 11.520429 11.277598 11.793638 7.916369 6.973587 5.832452 4.507036 2.457727 2.567517 0.000000 2.590188 3.375438 4.846251 9.214470 8.281484 9.168515 9.149755 10.661407 6.768428 6.160170 6.151297 4.808517 4.791726 3.943873 2.160137 1.106380 2.154244 4.569545 5.764655 6.979008 6.203903 7.180006 8.660122 8.660511 10.002985 8.239691 9.452500 8.228931 10.000689 9.395429 10.914343 10.921666 11.410955 6.924296 6.909216 4.635231 4.649999 2.543952 3.086157 1.786551 0.000000 3.943753 2.122562 2.669421 10.203496 9.591014 9.989007 9.881544 11.735884 8.087510 7.406327 7.514472 6.039999 6.167665 5.288634 3.520557 2.197047 1.104487 2.729673 4.067935 5.038718 3.958875 5.005764 10.053452 10.111662 10.627433 8.951232 10.427166 8.833311 10.544054 10.224413 12.071809 12.132446 12.312696 8.098305 8.273665 5.726982 6.007282 4.363809 3.815425 2.554150 2.479891 0.000000 2.656851 2.125164 2.681213 8.530690 7.991978 8.393764 8.125879 10.064224 6.518069 5.771116 6.099892 4.441095 4.859813 3.847063 2.787496 2.195437 1.103393 2.730093 4.061579 5.034005 3.966928 5.006809 8.437619 8.603699 9.016118 7.378689 8.920458 7.069595 8.783245 8.456783 10.379160 10.527468 10.617215 6.426478 6.947493 4.133141 4.937331 3.837786 3.020236 3.097085 2.575926 1.793097 0.000000 5.794058 2.608187 3.421762 9.800495 9.718386 8.939790 9.658935 11.284780 8.471909 8.397796 7.578444 7.470421 6.520748 6.455593 4.985768 4.834477 4.093124 2.182440 1.092900 2.195549 3.870323 3.451173 10.557705 10.084791 9.254001 7.848863 9.267000 8.672706 9.979861 10.423022 11.982749 11.582555 11.568242 9.259456 7.895062 7.701013 6.013627 5.755583 4.135852 4.712717 5.887857 4.544933 4.534143 0.000000 7.778552 4.559627 3.927538 11.129859 11.323185 10.247925 10.734494 12.573530 10.187427 10.007971 9.494832 9.153465 8.579110 8.387746 7.241370 6.968583 5.861677 3.421172 2.170842 1.095201 3.427957 2.189857 12.133724 11.815766 10.327473 9.198039 10.726361 9.740207 10.839123 11.505153 13.277026 13.005277 12.673514 10.716796 9.846647 9.245306 8.239144 8.129287 6.441048 6.968705 7.921128 6.061772 6.054224 2.539529 0.000000 6.912911 4.456986 2.090038 11.313360 11.273894 10.996409 10.525167 12.814981 9.993314 9.226431 9.722933 8.129063 8.689392 7.819466 6.946132 6.199852 4.671113 3.300305 3.873960 3.434042 1.095960 2.185754 11.751476 12.032859 11.239672 9.970119 11.718836 9.430341 10.796021 10.926170 13.195834 13.466554 13.057647 9.650519 10.485352 7.694141 8.744012 8.020834 6.723206 6.635039 6.652670 4.384586 4.396980 4.964763 4.355885 0.000000 8.236775 5.248190 3.422886 11.844715 12.041675 11.229077 11.146200 13.305867 10.873541 10.377437 10.451070 9.439215 9.516525 8.965769 8.030139 7.505905 6.083517 3.860503 3.443065 2.198795 2.177423 1.093621 12.685596 12.718112 11.294767 10.199763 11.894865 10.096967 11.234984 11.743811 13.855739 13.906105 13.396587 10.894150 11.019032 9.244701 9.412576 9.063052 7.479801 7.733217 8.228751 6.005286 6.006324 4.375956 2.546465 2.527512 0.000000 0.4422364 0.0954026 0.0854066 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= 248 249 249 249 249 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83973 LenC2= 13208 LenP2D= 40335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.19D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 248 249 249 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.512699241679 -942.638878281136 -0.126179039457 -942.901182340530 -0.262304059394 -942.910217796120 -0.009035455589 -942.939134695334 -0.028916899214 -942.940484826494 -0.001350131161 -942.940524010038 -0.000039183543 -942.940539192938 -0.000015182900 -942.940750519402 -0.000211326465 -942.940753935077 -0.000003415675 -942.940752377163 0.000001557914 -942.940754689661 -0.000002312498 -942.940754743461 -0.000000053801 -942.940754744329 -0.000000000868 -942.940754744412 -0.000000000082 -942.940754744454 -0.000000000042 -942.940754744 16 9.389704632128e+02 -5.503311469321e+03 1.967252571686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60888992e-01 2.39584345e-01 -6.59176114e-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 46 47 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009283660 -0.001417762 0.003914300 -0.005964552 -0.006778935 -0.004875577 -0.003328114 -0.005108990 -0.004629581 -0.006909276 0.001662211 -0.000484715 -0.007691936 -0.003658695 -0.001208301 0.003651347 0.000527806 0.001635653 0.003909479 0.000703556 -0.000691805 0.001409439 0.001361369 0.000293053 -0.010445255 -0.001984766 -0.000555263 -0.003253361 0.000341779 0.004421191 -0.000449382 0.000380459 -0.004350371 -0.000681757 0.000700131 -0.000932678 0.002131938 0.000524195 -0.004458490 0.000126788 -0.001022148 0.012740118 0.000769817 -0.004678525 0.008543768 0.003782801 -0.011889523 0.001170252 0.001836717 -0.003800393 -0.004568951 0.007447136 0.011126947 0.004190167 -0.003103411 -0.003481234 0.002711369 0.005910766 0.005353565 -0.009500979 -0.001345532 -0.000511388 0.005787444 0.004787098 0.007434269 0.004574864 0.000098892 0.001983041 0.001918984 0.000350537 0.002434800 -0.001512900 -0.002650275 0.007472269 0.001515445 0.005346121 -0.000921949 0.000427037 -0.003520531 -0.003368126 -0.007512570 0.005371334 -0.000880750 0.000313416 -0.002470516 0.007656482 -0.000574054 -0.004616425 -0.004517537 0.006017449 -0.003240552 -0.004705713 0.006323587 -0.002094192 -0.003404688 -0.007560466 -0.000746128 0.007761147 0.000617832 -0.003075012 -0.000161781 0.002959809 -0.002647200 0.000406368 -0.003467891 0.003241639 -0.001492033 0.003151867 0.004457961 -0.000908469 -0.005359533 0.001341591 -0.001342019 -0.004919077 0.003084735 0.000315358 -0.004323137 0.001229704 0.004040468 0.003002503 -0.002832355 0.002902344 -0.004893385 -0.001736573 0.000207952 0.002724411 -0.000344468 -0.002491716 0.003560905 -0.001416754 -0.002851645 -0.004048286 0.001238627 0.000974987 -0.002753100 0.000426502 0.000375518 -0.000794916 0.003328927 0.004731768 0.001460602 0.012740118 0.004205014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -942.951163212872 -942.951239635650 -0.000076422778 -942.951354998374 -0.000115362724 -942.951352596813 0.000002401561 -942.951358433456 -0.000005836643 -942.951359550313 -0.000001116857 -942.951359763646 -0.000000213333 -942.951359768596 -0.000000004950 -942.951359768632 -0.000000000036 -942.951359768668 -0.000000000035 -942.951359769 10 9.381120664670e+02 -5.502062103006e+03 1.967207448805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791553 -18.782951 -13.998442 -9.992054 -9.955358 -9.949528 -9.944060 -9.939791 -9.926269 -9.916433 -9.912309 -9.907598 -9.904801 -9.900166 -9.899080 -9.898181 -9.897016 -9.895026 -9.888057 -9.875578 -9.871747 -9.871365 -0.975216 -0.958436 -0.861286 -0.771369 -0.737460 -0.733897 -0.725122 -0.689184 -0.671075 -0.670187 -0.630181 -0.607766 -0.605298 -0.595787 -0.579552 -0.565771 -0.546394 -0.529431 -0.512678 -0.486255 -0.475835 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22.651094 22.652667 22.660439 22.685294 22.701375 22.716397 22.727499 22.798341 31.530192 41.560031 41.579995 29.115877 29.116071 22.045684 15.956715 15.956869 15.958838 15.958908 15.956401 15.956566 15.954732 15.955593 15.961718 15.955993 15.955459 15.954484 15.954553 15.954850 15.954383 15.956641 15.956582 15.956504 15.956540 2.474230 2.525389 1.950026 1.496421 1.405134 1.676490 1.523499 1.721918 1.655354 1.601891 1.635010 1.334766 1.328207 1.582630 1.568750 1.649804 1.513152 1.568827 1.508020 1.338063 1.272340 1.418101 1.450360 1.211871 1.265369 1.265655 1.254220 1.278869 1.318208 0.939529 1.166507 1.138692 1.115899 1.212426 1.314425 1.277751 1.378317 1.321857 1.271242 1.160926 1.255569 1.312719 1.231276 1.230735 1.051270 1.290961 1.655922 1.852544 1.369871 1.382127 1.320781 1.850275 1.450700 1.312105 1.513784 1.138562 1.860203 1.761024 1.675499 1.567296 1.659721 1.372985 1.611541 1.879536 2.116825 1.153462 1.887711 1.323322 1.295955 1.565646 1.262392 1.281235 1.065443 1.254860 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3.000318 2.870655 2.922029 3.074671 3.086355 3.014746 3.014937 2.981632 2.739237 2.912651 2.768477 2.820415 2.715467 2.755676 2.751050 2.748306 2.667680 2.863832 2.629252 2.630319 2.730126 2.696167 2.636171 2.686924 2.681721 2.699566 2.780819 2.676098 2.752512 2.696395 2.629567 2.800492 2.983717 3.052322 2.937209 2.949515 2.930109 3.574076 3.029813 5.404726 5.398048 57.407176 57.407463 57.406717 57.407218 57.416661 57.398756 57.405706 57.397040 57.408640 57.393888 57.396274 57.397220 57.399698 57.382573 57.373824 57.391920 57.384702 57.398830 57.383628 80.070977 105.842675 105.841447 9.381120664670D+02 PT3678.600S 2017-10-24T10:58:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.261903 -0.255944 -0.057308 0.346457 -0.624956 -0.745692 -0.745416 -0.738372 0.503893 -0.379115 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79155 -18.78295 -13.99844 -9.99205 -9.95536 -9.94953 -9.94406 -9.93979 -9.92627 -9.91643 -9.91231 -9.90760 -9.90480 -9.90017 -9.89908 -9.89818 -9.89702 -9.89503 -9.88806 -9.87558 -9.87175 -9.87137 -0.97522 -0.95844 -0.86129 -0.77137 -0.73746 -0.73390 -0.72512 -0.68918 -0.67107 -0.67019 -0.63018 -0.60777 -0.60530 -0.59579 -0.57955 -0.56577 -0.54639 -0.52943 -0.51268 -0.48626 -0.47584 -0.46551 -0.45030 -0.44027 -0.42997 -0.41940 -0.41525 -0.40771 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0.35757 1.15968 0.83041 0.88216 0.73091 0.89083 1.01232 1.04617 0.20554 0.16109 0.13183 1.17444 0.81409 0.72989 0.46229 0.85040 0.83824 0.85377 -0.01795 0.01181 -0.03561 1.17429 0.81409 0.72040 0.70214 0.87037 0.86782 0.92656 0.11558 0.11118 0.29333 1.17427 0.81427 0.72422 0.70573 0.91828 0.90797 0.87480 0.22834 0.21778 0.15714 1.17427 0.81427 0.72420 0.70632 0.91805 0.90058 0.88274 0.22633 0.20827 0.16802 1.17429 0.81425 0.72555 0.69848 0.86639 0.91415 0.91518 0.13921 0.23346 0.23598 1.17438 0.81398 0.75235 0.40173 0.88848 0.79033 0.90538 -0.12496 0.18277 -0.28125 1.17440 0.81403 0.75263 0.54714 0.90358 0.77779 0.92775 0.09948 0.23526 0.14701 1.17439 0.81397 0.74967 0.57087 0.90084 0.77903 0.92897 0.11351 0.22404 0.15650 1.17434 0.81409 0.74739 0.55499 0.90997 0.79927 0.92051 0.10422 0.22808 0.14902 1.17431 0.81411 0.74475 0.53497 0.90903 0.81700 0.91327 0.06977 0.26514 0.12636 1.17446 0.81403 0.77528 0.30972 0.76504 0.80820 0.95880 -0.02030 0.16286 -0.10454 1.17441 0.81416 0.74591 0.62465 0.85525 0.94781 0.78174 0.08124 0.17248 0.08739 1.17425 0.81414 0.72422 0.64441 0.86718 0.89165 0.92191 0.07702 0.14611 0.18277 1.17443 0.81415 0.74954 0.61702 0.95679 0.82457 0.79649 0.17291 0.07747 0.08031 1.17443 0.81416 0.78583 0.24877 0.79967 0.81146 0.91249 0.13567 0.03508 0.09948 1.17434 0.81418 0.75179 0.52286 0.82855 0.87914 0.92236 0.19432 0.06349 0.18522 1.17446 0.81420 0.76273 0.49189 0.78348 0.88467 0.92419 0.16071 0.09867 0.05470 1.17444 0.81424 0.76999 0.48397 0.78483 0.83759 0.95536 0.19398 0.14973 0.15846 1.17437 0.81423 0.75335 0.51088 0.82417 0.89995 0.89795 0.22482 0.16129 -0.05391 0.51331 0.28307 0.51358 0.28350 0.51097 0.28123 0.51140 0.25093 0.51148 0.28901 0.51130 0.25098 0.51103 0.28133 0.51152 0.28814 0.51136 0.27917 0.51138 0.27970 0.51098 0.27590 0.51683 0.25061 0.51684 0.25414 0.51254 0.24165 0.51706 0.23747 0.51522 0.27350 0.51178 0.25914 0.50892 0.28098 0.50823 0.27483 0.51366 0.25697 0.50993 0.24082 0.51098 0.23745 0.51499 0.24642 0.51639 0.24535 0.51333 0.25618 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 46 47 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.280858 -0.281614 -0.050944 0.318634 -0.595777 -0.722796 -0.723037 -0.716936 0.496802 -0.379072 -0.411784 -0.401872 -0.368700 0.356449 -0.285043 -0.443650 -0.263674 0.182975 -0.336243 -0.149691 -0.322576 -0.207105 0.203622 0.202918 0.207793 0.237666 0.199509 0.237715 0.207636 0.200342 0.209468 0.208913 0.213113 0.232560 0.229021 0.245818 0.245475 0.211282 0.229089 0.210106 0.216937 0.229370 0.249250 0.251565 0.238594 0.238267 0.230484 0.00000 2.35793636e-01 2.45089530e-01 -6.32393279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5993 0.6230 -1.6074 1.8251 -123.7772 -124.8479 -125.4941 4.0594 -2.8770 1.1295 0.9292 -0.1415 -0.7877 4.0594 -2.8770 1.1295 11.3070 -17.5257 25.3891 66.4664 51.7979 6.9499 4.1574 -7.4279 -5.4656 -11.3284 -13725.0854 -2441.1438 -878.4277 363.7471 356.8108 23.7682 68.3167 285.6150 55.3302 -2433.2416 -2342.4012 -560.2784 -3.6810 93.9985 68.5976 0 -942.9513598 7.977E-9 2.884E-5 0.6908148,-0.1051757,-0.5856391,3.018077,-2.1389941,0.839781 C01 [X(C19H25N1O2)] 0.2357936 0.2450895 -0.6323933 @ 0.000083966 0.000015824 -0.000018269 0.000025620 0.000014404 0.000029348 0.000018856 0.000027851 0.000022480 -0.000025427 -0.000009044 -0.000005576 -0.000001815 0.000008559 0.000054430 0.000034131 -0.000045242 -0.000019150 0.000041973 0.000014662 -0.000013067 -0.000023440 -0.000000660 -0.000001868 -0.000029816 -0.000009766 -0.000086570 0.000084265 0.000004205 0.000001620 0.000065981 -0.000006706 0.000029539 -0.000097719 0.000028080 -0.000052566 -0.000081929 0.000054033 0.000010702 0.000007580 -0.000046478 0.000025716 -0.000027229 -0.000072945 0.000079895 -0.000021725 0.000026648 -0.000016703 0.000022914 -0.000039516 -0.000049419 -0.000038807 -0.000021996 -0.000034897 0.000033669 0.000042972 0.000066955 -0.000008529 -0.000039984 -0.000028431 -0.000015437 -0.000037699 -0.000035457 0.000002108 0.000003774 0.000021643 0.000006385 0.000016998 0.000020416 0.000036509 0.000022479 -0.000016327 -0.000004054 0.000004215 0.000009497 0.000023157 -0.000002290 0.000014479 -0.000013754 -0.000009547 -0.000001118 -0.000002956 -0.000014937 0.000007854 -0.000013763 0.000000338 -0.000006092 -0.000007185 -0.000001036 0.000022134 -0.000000609 0.000009061 -0.000001085 -0.000001747 -0.000010251 -0.000004289 -0.000003266 0.000001868 -0.000003102 -0.000013185 -0.000004144 0.000002312 0.000009539 -0.000000627 -0.000016231 0.000010227 -0.000011495 0.000012750 -0.000007989 -0.000003107 -0.000005372 -0.000019391 0.000033946 -0.000018512 0.000003032 0.000010824 -0.000041164 0.000001979 0.000001679 -0.000004889 -0.000011173 0.000008661 0.000008102 -0.000021783 0.000029598 0.000018066 0.000003405 0.000024139 0.000038418 -0.000003402 -0.000001161 -0.000014570 -0.000007596 -0.000007976 -0.000002460 -0.000004209 -0.000002542 0.000004270 -0.000007362 -0.000005670 -0.000003445 274.2087999999998 AuxInfo=1/0/N:6,7,8,20,22,16,19,10,11,12,13,21,15,17,5,9,14,18,4,3,1,2/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.2/rA:47OON2CCCCCC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s9;s9;s10;s11;s1s12s13;s1;s15;s2s16;s2s3;s18;s19;s3;s20s21;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000189577 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:6,7,8,20,22,16,19,10,11,12,13,21,15,17,5,9,14,18,4,3,1,2/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.2/rA:47OON2CCCCCC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s9;s9;s10;s11;s1s12s13;s1;s15;s2s16;s2s3;s18;s19;s3;s20s21;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5526.inp" -scrdir="/scratch/" chk=000189577-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 000189577 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000140 0.000043 0.097981 0.025243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.082073e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1653.7912199375 270 628 270 81 81 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 47 47 47 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 0 0 274.2087999999998 AuxInfo=1/0/N:6,7,8,20,22,16,19,10,11,12,13,21,15,17,5,9,14,18,4,3,1,2/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.2/rA:47OON2CCCCCC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s9;s9;s10;s11;s1s12s13;s1;s15;s2s16;s2s3;s18;s19;s3;s20s21;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.713941 0.000000 5.155439 2.369174 0.000000 6.637744 9.171828 10.117792 0.000000 5.783657 8.754270 9.911578 1.574570 0.000000 6.641765 8.677818 9.730423 1.550206 2.569055 0.000000 6.575460 8.967444 9.562526 1.550204 2.571216 2.530412 0.000000 8.103219 10.714434 11.661319 1.552327 2.521317 2.530163 2.530615 0.000000 4.262393 7.317510 8.540034 2.633649 1.521701 3.147657 3.137489 3.934335 0.000000 3.689974 6.937865 7.901868 3.494897 2.566234 4.208564 3.384482 4.794287 1.422885 0.000000 3.763695 6.549344 8.075658 3.505961 2.563628 3.414528 4.204224 4.809254 1.416821 2.425438 0.000000 2.388729 5.745549 6.724466 4.748691 3.866846 5.196858 4.541323 6.134872 2.471610 1.407255 2.813248 0.000000 2.498515 5.259114 6.924805 4.763999 3.872907 4.577318 5.193228 6.153915 2.476098 2.820281 1.414134 2.450745 0.000000 1.405562 4.760967 6.152917 5.275327 4.381537 5.352127 5.330728 6.718751 2.859839 2.443760 2.443438 1.416806 1.416414 0.000000 1.475448 2.985928 4.964891 7.498873 6.669343 7.247968 7.610537 8.960778 5.175885 4.909268 4.313586 3.740674 2.900338 2.466626 0.000000 2.412080 2.413074 4.235255 8.886508 8.078079 8.668901 8.852553 10.370840 6.563689 6.100098 5.807286 4.790366 4.401695 3.734577 1.530623 0.000000 2.995822 1.490473 2.735532 9.158528 8.561308 8.907418 8.895882 10.692802 7.062632 6.462514 6.448293 5.130939 5.107175 4.288710 2.556700 1.529084 0.000000 4.762717 1.387763 1.356621 9.674039 9.450699 9.131295 9.305297 11.219068 8.077873 7.645525 7.420467 6.512566 6.238771 5.703466 4.270440 3.714586 2.455717 0.000000 5.752734 2.393542 2.451415 9.969084 9.904044 9.225528 9.663719 11.480915 8.625266 8.378838 7.873592 7.383770 6.793932 6.508884 5.133481 4.798587 3.751311 1.422043 0.000000 6.925047 3.669230 2.832338 10.714237 10.806259 9.952633 10.271765 12.200374 9.596766 9.303495 8.950815 8.363203 7.960260 7.629285 6.449910 6.077102 4.875438 2.419789 1.405674 0.000000 6.399117 3.603876 1.367540 10.824518 10.782074 10.391715 10.153427 12.343175 9.487285 8.846751 9.091511 7.756261 8.032314 7.290939 6.272829 5.600403 4.102875 2.328482 2.778737 2.426952 0.000000 7.219314 4.155048 2.443858 11.136245 11.234543 10.528805 10.516054 12.628763 10.011595 9.530594 9.530262 8.542886 8.537902 7.991953 6.955930 6.429058 5.029632 2.767546 2.442343 1.420550 1.408809 0.000000 6.222470 9.412923 10.466678 2.178603 1.108950 3.505833 2.799736 2.683238 2.159430 2.706160 3.404226 4.087587 4.591820 4.862426 7.247916 8.584676 9.072353 10.114483 10.671386 11.560297 11.342725 11.889732 0.000000 6.257694 9.202971 10.556953 2.177495 1.108864 2.784689 3.507218 2.692231 2.160390 3.414124 2.701262 4.591875 4.092299 4.865392 6.967436 8.437197 9.064076 9.984441 10.376974 11.343794 11.475087 11.878993 1.778170 0.000000 7.483506 9.227606 10.113030 2.196715 3.536405 1.106596 2.770461 2.777763 4.170030 5.095336 4.463252 6.058622 5.537863 6.251233 8.076914 9.450397 9.558538 9.540426 9.521174 10.116876 10.647709 10.679583 4.349117 3.786432 0.000000 5.745152 7.589754 8.658271 2.205459 2.839082 1.104628 2.792910 3.505720 2.838728 3.790496 2.845511 4.538948 3.783006 4.535900 6.292348 7.683135 7.867829 8.033093 8.127414 8.878763 9.335160 9.471761 3.852366 3.184436 1.789351 0.000000 7.004304 9.063112 10.326708 2.205808 2.816081 1.107273 3.506614 2.779390 3.483066 4.754961 3.475640 5.723328 4.709860 5.706376 7.459999 8.940655 9.328821 9.617588 9.664662 10.470424 11.051125 11.154605 3.798551 2.575943 1.788847 1.790394 0.000000 5.677017 7.928323 8.462569 2.205900 2.853810 2.781375 1.104599 3.506219 2.842095 2.838820 3.786915 3.764931 4.535103 4.521880 6.725127 7.902887 7.859370 8.232952 8.628008 9.235667 9.057785 9.449586 3.222230 3.858042 3.117276 2.587836 3.810140 0.000000 7.438990 9.523687 9.971523 2.196755 3.537556 2.782419 1.106495 2.766425 4.169038 4.439672 5.108717 5.512011 6.074787 6.246189 8.422985 9.637507 9.566344 9.730660 9.973453 10.457706 10.435247 10.690208 3.791567 4.348757 2.562610 3.153598 3.797468 1.788571 0.000000 6.870278 9.516336 10.031147 2.206205 2.808160 3.506878 1.107159 2.792788 3.447268 3.408441 4.723222 4.634384 5.687285 5.647229 8.036373 9.222013 9.285891 9.881426 10.360645 10.974018 10.642379 11.116953 2.583130 3.799691 3.794977 3.812527 4.375392 1.789828 1.788792 0.000000 8.383914 11.219799 12.095585 2.207466 2.769606 3.506397 2.784389 1.106893 4.209603 4.846424 5.290035 6.243533 6.604490 7.008891 9.361983 10.728417 11.063565 11.745000 12.114199 12.839018 12.795995 13.178516 2.462247 3.054197 3.795891 4.375138 3.805427 3.810742 3.117583 2.588640 0.000000 8.417478 11.056876 12.190570 2.207647 2.762319 2.789727 3.506889 1.106954 4.210382 5.279402 4.866930 6.591642 6.270189 7.016842 9.152981 10.618780 11.068420 11.648520 11.871542 12.662409 12.932229 13.188207 3.028014 2.463721 3.144178 3.808402 2.580171 4.375754 3.790625 3.812913 1.789800 0.000000 8.829543 11.194894 12.014921 2.203459 3.504335 2.777436 2.783744 1.106299 4.804254 5.603408 5.618601 6.898864 6.918173 7.475890 9.667975 11.058199 11.269519 11.586963 11.753361 12.369436 12.593159 12.789531 3.713339 3.715914 2.565436 3.800104 3.122866 3.798582 2.559535 3.151470 1.789018 1.788982 0.000000 4.551969 7.768657 8.504772 3.541369 2.769347 4.569575 3.133773 4.650231 2.180034 1.096727 3.422902 2.163843 3.916918 3.432363 5.868344 6.953346 7.216545 8.385988 9.158017 9.995302 9.374934 10.105605 2.512284 3.746630 5.347432 4.336097 5.216162 2.752599 4.178215 2.817362 4.479924 5.277629 5.427517 0.000000 4.657979 7.139747 8.791254 3.562635 2.766622 3.173889 4.577495 4.679504 2.174097 3.423707 1.096994 3.910143 2.167496 3.431612 4.960721 6.488819 7.193019 8.015962 8.317715 9.401734 9.784188 10.104757 3.734349 2.500672 4.220225 2.757218 2.898041 4.337785 5.375184 5.202098 5.303205 4.515344 5.457258 4.335676 0.000000 2.569282 5.769591 6.449428 5.564412 4.752498 6.113740 5.120313 6.910040 3.468151 2.187453 3.907598 1.094494 3.434269 2.166924 4.041513 4.780335 4.950921 6.452406 7.467030 8.375485 7.455431 8.379648 4.805485 5.550528 6.904423 5.461980 6.721767 4.304139 6.044089 5.061352 6.909789 7.455828 7.637537 2.510843 5.004404 0.000000 2.788823 4.922141 6.851088 5.560823 4.735751 5.135263 6.099761 6.909531 3.456618 3.914032 2.172568 3.450205 1.093944 2.192084 2.593249 4.113744 4.951894 5.991762 6.432384 7.678571 7.989459 8.401144 5.530135 4.779325 6.054103 4.300779 5.112545 5.448403 6.912856 6.678738 7.451383 6.914373 7.637996 5.010677 2.481391 4.346516 0.000000 2.121202 3.924277 6.016694 7.623203 6.638812 7.389010 7.932398 9.003135 5.202358 5.110630 4.217807 4.081713 2.867086 2.766425 1.109245 2.186189 3.513645 5.261423 6.035905 7.393752 7.334090 7.981002 7.208398 6.777825 8.298383 6.514476 7.451363 7.149657 8.804552 8.338172 9.395324 9.072226 9.785011 6.107689 4.733608 4.509681 2.374528 0.000000 2.125342 2.613963 4.712381 7.254267 6.612202 6.792210 7.391036 8.738143 5.177734 5.097033 4.189242 4.074035 2.837630 2.750071 1.107794 2.182766 2.767840 3.803706 4.417877 5.746559 5.929933 6.414182 7.325152 6.890150 7.538627 5.775866 6.995854 6.490595 8.105317 7.954637 9.255112 8.922481 9.356450 6.100816 4.705808 4.514000 2.342804 1.808027 0.000000 3.370800 2.599764 4.626919 9.638809 8.822527 9.305764 9.712084 11.106755 7.331802 7.010231 6.426338 5.756433 5.015096 4.587359 2.158496 1.106528 2.163869 3.927202 4.830416 6.156418 5.953988 6.650802 9.388685 9.080316 10.085410 8.312241 9.482897 8.783081 10.482130 10.138953 11.520429 11.277597 11.793637 7.916368 6.973586 5.832451 4.507036 2.457726 2.567517 0.000000 2.590187 3.375438 4.846250 9.214469 8.281484 9.168514 9.149755 10.661407 6.768428 6.160169 6.151296 4.808516 4.791726 3.943873 2.160136 1.106380 2.154243 4.569545 5.764655 6.979008 6.203903 7.180005 8.660122 8.660511 10.002984 8.239690 9.452500 8.228930 10.000688 9.395429 10.914343 10.921665 11.410954 6.924295 6.909216 4.635231 4.649998 2.543952 3.086156 1.786550 0.000000 3.943753 2.122562 2.669420 10.203496 9.591014 9.989007 9.881545 11.735884 8.087511 7.406327 7.514472 6.039999 6.167665 5.288634 3.520557 2.197047 1.104487 2.729672 4.067934 5.038718 3.958875 5.005763 10.053452 10.111662 10.627433 8.951232 10.427166 8.833311 10.544054 10.224413 12.071810 12.132447 12.312696 8.098305 8.273665 5.726983 6.007282 4.363809 3.815425 2.554150 2.479892 0.000000 2.656850 2.125165 2.681213 8.530690 7.991978 8.393764 8.125878 10.064224 6.518069 5.771115 6.099891 4.441094 4.859813 3.847062 2.787496 2.195437 1.103393 2.730093 4.061580 5.034006 3.966928 5.006809 8.437619 8.603698 9.016118 7.378688 8.920458 7.069594 8.783245 8.456782 10.379160 10.527467 10.617214 6.426477 6.947493 4.133141 4.937331 3.837786 3.020236 3.097085 2.575925 1.793097 0.000000 5.794058 2.608187 3.421761 9.800495 9.718386 8.939790 9.658935 11.284780 8.471910 8.397796 7.578444 7.470420 6.520748 6.455592 4.985768 4.834477 4.093125 2.182440 1.092900 2.195549 3.870323 3.451173 10.557705 10.084791 9.254001 7.848863 9.267000 8.672706 9.979861 10.423021 11.982749 11.582555 11.568242 9.259455 7.895062 7.701013 6.013627 5.755583 4.135852 4.712717 5.887856 4.544932 4.534143 0.000000 7.778552 4.559627 3.927538 11.129859 11.323185 10.247925 10.734493 12.573530 10.187428 10.007971 9.494832 9.153465 8.579110 8.387745 7.241370 6.968583 5.861677 3.421172 2.170842 1.095201 3.427957 2.189857 12.133724 11.815766 10.327473 9.198039 10.726361 9.740207 10.839123 11.505152 13.277026 13.005277 12.673514 10.716796 9.846647 9.245306 8.239143 8.129287 6.441048 6.968705 7.921128 6.061771 6.054224 2.539528 0.000000 6.912911 4.456986 2.090038 11.313360 11.273895 10.996410 10.525167 12.814981 9.993315 9.226432 9.722933 8.129063 8.689393 7.819466 6.946132 6.199852 4.671113 3.300305 3.873960 3.434042 1.095961 2.185755 11.751476 12.032859 11.239673 9.970119 11.718836 9.430341 10.796022 10.926170 13.195835 13.466554 13.057648 9.650519 10.485352 7.694141 8.744013 8.020834 6.723206 6.635039 6.652670 4.384586 4.396980 4.964763 4.355885 0.000000 8.236776 5.248190 3.422887 11.844715 12.041675 11.229077 11.146200 13.305867 10.873542 10.377437 10.451071 9.439215 9.516526 8.965769 8.030139 7.505905 6.083518 3.860504 3.443065 2.198795 2.177423 1.093622 12.685597 12.718112 11.294768 10.199763 11.894865 10.096967 11.234985 11.743811 13.855740 13.906106 13.396588 10.894150 11.019032 9.244701 9.412577 9.063052 7.479802 7.733217 8.228752 6.005286 6.006325 4.375956 2.546466 2.527513 0.000000 C19H25NO2 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 0 0 274.2087999999998 AuxInfo=1/0/N:6,7,8,20,22,16,19,10,11,12,13,21,15,17,5,9,14,18,4,3,1,2/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.2/rA:47OON2CCCCCC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s9;s9;s10;s11;s1s12s13;s1;s15;s2s16;s2s3;s18;s19;s3;s20s21;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4422364 0.0954026 0.0854066 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83973 LenC2= 13208 LenP2D= 40335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.19D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 249 249 250 251 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.546815166565 -942.665081679469 -0.118266512904 -942.914152599074 -0.249070919605 -942.922472689695 -0.008320090621 -942.949609096363 -0.027136406668 -942.951053213151 -0.001444116788 -942.951095252078 -0.000042038927 -942.951109423435 -0.000014171357 -942.951318544584 -0.000209121149 -942.951322259838 -0.000003715254 -942.951320657830 0.000001602009 -942.951322952365 -0.000002294536 -942.951323008682 -0.000000056316 -942.951323009445 -0.000000000763 -942.951323009545 -0.000000000100 -942.951323009570 -0.000000000025 -942.951323010 16 9.381121850126e+02 -5.502062204324e+03 1.967207476364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241036 IEndB= 241036 NGot= 402653184 MDV= 402501959 LenX= 402501959 LenY= 402428618 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652440 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= 650000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 3.60D+02 1.10D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.04D+02 2.29D+00. 141 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 3.77D-01 5.76D-02. 141 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 8.72D-05 8.17D-04. 76 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.71D-08 1.15D-05. 3 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.41D-12 1.14D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 6.39D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 646 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.122 -1.870 201.982 7.172 -0.435 200.298 382.359 5.980 334.208 25.015 -1.902 417.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5718.500S 2017-10-24T11:22:55.000+02:00 -18.79155 -18.78294 -13.99845 -9.99206 -9.95536 -9.94953 -9.94405 -9.93979 -9.92627 -9.91644 -9.91231 -9.90759 -9.90479 -9.90017 -9.89908 -9.89818 -9.89702 -9.89503 -9.88805 -9.87557 -9.87175 -9.87136 -0.97522 -0.95843 -0.86129 -0.77137 -0.73746 -0.73390 -0.72512 -0.68919 -0.67108 -0.67019 -0.63018 -0.60776 -0.60530 -0.59579 -0.57955 -0.56577 -0.54639 -0.52943 -0.51268 -0.48626 -0.47584 -0.46551 -0.45030 -0.44027 -0.42997 -0.41940 -0.41525 -0.40771 -0.39882 -0.39471 -0.38826 -0.38442 -0.37171 -0.36834 -0.36592 -0.36407 -0.35242 -0.34168 -0.34009 -0.33584 -0.33353 -0.32585 -0.31628 -0.31503 -0.30880 -0.30481 -0.29801 -0.29052 -0.28439 -0.28089 -0.27134 -0.27055 -0.26783 -0.25869 -0.25496 -0.21930 -0.21413 -0.20527 -0.18131 -0.05924 -0.03861 -0.03132 -0.01843 0.05380 0.06340 0.08028 0.08701 0.08999 0.09872 0.10429 0.10685 0.11226 0.11986 0.12061 0.12525 0.12882 0.13185 0.13538 0.14239 0.14524 0.14820 0.14858 0.15795 0.15913 0.16197 0.16483 0.16800 0.17207 0.17308 0.17666 0.18298 0.18341 0.18697 0.19648 0.20356 0.20553 0.21022 0.21200 0.21564 0.21959 0.22439 0.23368 0.23562 0.24678 0.25415 0.25765 0.26635 0.26914 0.28157 0.28596 0.28830 0.29421 0.29728 0.30240 0.30946 0.31059 0.31913 0.32260 0.32484 0.33329 0.33743 0.33956 0.34256 0.34424 0.34819 0.35331 0.36302 0.36638 0.37099 0.37604 0.37968 0.38456 0.39253 0.39351 0.39691 0.40092 0.40249 0.40768 0.40956 0.41393 0.41503 0.42293 0.42649 0.44031 0.44611 0.45273 0.45981 0.46225 0.47390 0.47995 0.49125 0.51568 0.52620 0.53348 0.53604 0.54295 0.55404 0.58467 0.58815 0.59081 0.59893 0.60025 0.62173 0.62441 0.63829 0.64406 0.64702 0.66675 0.67425 0.70371 0.71413 0.74916 0.77829 0.78994 0.80767 0.82802 0.85174 0.85479 0.86620 0.87413 0.88939 0.89370 0.90782 0.90918 0.92050 0.94296 0.94760 0.96309 0.97400 0.97906 0.98780 1.00501 1.03383 1.04216 1.04403 1.05220 1.06398 1.06912 1.09613 1.10953 1.11852 1.12125 1.12523 1.13515 1.14265 1.15862 1.16018 1.17424 1.18210 1.19588 1.22173 1.22717 1.24596 1.28354 1.29411 1.30605 1.32588 1.34821 1.35441 1.37958 1.40822 1.42744 1.47553 1.50348 1.78349 1.83555 22.29552 22.32963 22.46629 22.49032 22.50865 22.53454 22.56126 22.57623 22.58492 22.62533 22.63959 22.65109 22.65267 22.66045 22.68530 22.70138 22.71640 22.72749 22.79834 31.53019 41.56003 41.58000 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 46 47 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.280871 -0.281613 -0.050990 0.318756 -0.595735 -0.722862 -0.723098 -0.716885 0.496844 -0.379105 -0.411813 -0.401846 -0.368761 0.356498 -0.285112 -0.443525 -0.263600 0.183037 -0.336284 -0.149677 -0.322614 -0.207102 0.203594 0.202894 0.207803 0.237672 0.199513 0.237713 0.207647 0.200347 0.209440 0.208894 0.213101 0.232561 0.229021 0.245818 0.245477 0.211298 0.229092 0.210074 0.216903 0.229350 0.249216 0.251578 0.238596 0.238269 0.230487 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 O O N C C C C C C C C C C C C C C C C C C C -0.280871 -0.281613 -0.050990 0.318756 -0.189247 -0.077874 -0.077391 -0.085450 0.496844 -0.146544 -0.182791 -0.156028 -0.123284 0.356498 0.155278 -0.016548 0.214966 0.183037 -0.084705 0.088919 -0.084345 0.023385 0.00000 2.67147297e-01 2.95138050e-01 -5.97738051e-01 2.56121504e+02 -1.86985172e+00 2.01982381e+02 7.17207295e+00 -4.34744528e-01 2.00297738e+02 -16.5142 -6.4681 -0.0006 -0.0003 0.0001 2.9361 6.6461 10.9243 23.9498 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.7534 10.6170 23.7630 34.5637 47.6973 66.7679 78.0797 98.4986 113.6277 147.8794 180.7340 196.9065 201.6863 211.3324 221.6839 247.0304 259.2873 277.2787 280.1050 326.2006 342.7485 352.8319 376.2479 398.5277 410.2339 413.6180 414.7676 422.6938 453.7325 470.5243 515.3615 523.8097 587.3307 605.9361 623.9967 633.8083 697.8278 734.5234 736.8874 748.6017 778.3267 782.4036 811.5997 822.9820 843.0619 847.0872 874.5439 884.6310 890.9060 899.7040 927.9060 928.3896 934.2055 940.6576 941.3455 949.9006 951.9875 956.4847 963.7789 987.3498 1004.8256 1020.8256 1024.7680 1032.2590 1041.5219 1083.1677 1090.9709 1107.4562 1124.4924 1148.1218 1156.0466 1179.3751 1197.8174 1202.3833 1207.1216 1217.2121 1223.0151 1237.5575 1255.0090 1280.5690 1281.3139 1290.8290 1310.0661 1311.8420 1331.9916 1345.9565 1370.4405 1371.1136 1372.8989 1373.3534 1386.4913 1397.5725 1414.1925 1416.4977 1437.6610 1446.8924 1457.4120 1459.2375 1465.7826 1468.0951 1476.0399 1476.5607 1481.8353 1483.1021 1495.6542 1501.7910 1558.3940 1581.5570 1587.1387 1622.2874 2961.2377 2962.9114 2964.3667 2964.5479 2971.5075 3004.7650 3020.6479 3020.8319 3032.4895 3054.0001 3058.3521 3059.7550 3065.4167 3066.5446 3072.3414 3077.1963 3091.3134 3121.0635 3125.9393 3132.8702 3144.9100 3159.3020 3163.2047 3171.4578 3182.3446 3.0829 5.1545 4.2990 4.8171 3.3844 3.8844 4.7004 6.2339 4.1761 2.7342 3.7306 1.1808 2.6042 2.9906 4.3614 1.5431 1.7263 1.1721 1.9154 3.5005 2.1698 2.7584 2.4306 2.0035 3.3166 2.9618 3.5148 3.0125 3.0512 2.9651 2.8745 2.6815 3.8801 7.2213 5.4369 6.5560 3.5656 2.9576 2.4818 3.2958 1.7376 3.1888 2.0536 1.7775 1.9499 2.3773 1.3259 1.8235 3.1738 2.2217 1.5947 1.6099 2.5517 1.4012 1.2340 1.4229 4.7073 4.3317 1.3470 1.3194 2.7036 1.4343 1.4303 2.1647 2.1202 1.8568 1.6514 1.3835 2.3016 1.2364 1.0790 1.2765 1.1153 1.1264 2.1177 2.1813 4.2167 3.0252 3.0684 1.5265 1.5503 1.4871 1.3440 1.5667 9.8395 1.3489 1.3103 1.6036 1.2951 1.5247 2.4539 1.2132 2.0308 3.2431 1.0914 2.0708 1.0503 1.0772 1.0659 1.0474 1.1226 1.1704 1.0625 1.0614 1.0623 2.2422 6.4341 6.9385 5.7869 6.4607 1.0385 1.0510 1.0480 1.0443 1.0399 1.0623 1.1020 1.0597 1.1040 1.1000 1.0993 1.0992 1.0984 1.1010 1.0994 1.0986 1.1069 1.0891 1.0887 1.0886 1.0899 1.0939 1.0953 1.0952 1.1002 0.0002 0.0003 0.0014 0.0034 0.0045 0.0102 0.0169 0.0356 0.0318 0.0352 0.0718 0.0270 0.0624 0.0787 0.1263 0.0555 0.0684 0.0531 0.0885 0.2195 0.1502 0.2023 0.2027 0.1875 0.3289 0.2985 0.3563 0.3171 0.3701 0.3868 0.4498 0.4335 0.7886 1.5621 1.2473 1.5517 1.0230 0.9402 0.7940 1.0882 0.6202 1.1501 0.7970 0.7093 0.8166 1.0050 0.5975 0.8408 1.4842 1.0596 0.8090 0.8175 1.3121 0.7305 0.6443 0.7565 2.5135 2.3349 0.7372 0.7578 1.6083 0.8806 0.8850 1.3590 1.3550 1.2835 1.1581 0.9997 1.7147 0.9602 0.8496 1.0461 0.9428 0.9594 1.8181 1.9041 3.7161 2.7298 2.8474 1.4748 1.4996 1.4600 1.3591 1.5886 10.2855 1.4397 1.4499 1.7762 1.4382 1.6943 2.7794 1.3961 2.3929 3.8339 1.3291 2.5543 1.3144 1.3515 1.3493 1.3300 1.4410 1.5034 1.3746 1.3756 1.4001 2.9794 9.2064 10.2255 8.5887 10.0182 5.3655 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