Gaussian 09 GINC-KIMIK2031 CBGUSER 000029400 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,8,9,10,12,13,11,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,23.1/rA:43O1NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s2s5;s2s3;s1s3s5;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17105.inp" -scrdir="/scratch/" chk=000029400.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000029400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 11 7 9 10 8 10 11 6 7 8 12 6 9 11 13 24 25 26 27 28 29 30 31 32 33 14 15 16 17 18 34 19 35 20 36 21 37 22 38 22 39 23 40 23 41 42 43 1.2247 1.4806 1.4813 1.4767 1.4557 1.4565 1.4115 1.5648 1.5617 1.5577 1.5315 1.5646 1.5617 1.5473 1.5313 1.0976 1.0995 1.0972 1.0986 1.0965 1.0976 1.0975 1.0986 1.0962 1.0969 1.3962 1.3963 1.3961 1.396 1.395 1.0862 1.3947 1.0843 1.3949 1.0865 1.3949 1.0842 1.3948 1.0861 1.3949 1.0862 1.3948 1.0862 1.3948 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 7 7 9 8 8 10 6 6 6 7 7 8 6 6 6 9 9 11 4 4 4 5 5 24 2 2 2 4 4 26 3 3 3 4 4 28 2 2 2 5 5 30 2 2 2 3 3 32 1 1 3 4 4 14 5 5 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 2 2 2 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 10 10 11 11 7 8 12 8 12 12 9 11 13 11 13 13 5 24 25 24 25 25 4 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 3 32 33 32 33 33 3 5 5 14 15 15 16 17 17 18 34 34 19 35 35 20 36 36 21 37 37 22 38 38 22 39 39 23 40 40 23 41 41 19 42 42 21 43 43 109.6253 109.549 108.1396 113.0101 112.364 114.1673 107.9571 106.4238 110.5821 106.5632 110.8767 114.1293 106.9618 105.0463 114.7518 108.0893 110.3986 111.2319 111.1461 109.7397 108.8221 109.3679 110.5414 107.136 112.0826 108.376 109.129 111.4091 110.1529 105.4484 107.4946 108.1734 108.0805 112.8142 111.3212 108.7983 112.3249 107.6474 109.5464 111.267 110.3704 105.4182 108.8385 111.5604 110.2943 109.5423 108.9774 107.589 124.9363 125.9521 108.8493 120.0971 120.1004 119.8026 120.0777 120.0882 119.8342 120.0902 121.4442 118.4655 120.1041 122.8664 117.0295 120.0719 121.2082 118.718 120.0888 122.9339 116.9772 120.0097 120.0129 119.9774 120.0014 120.0472 119.9514 120.0122 120.0011 119.9866 119.9972 120.045 119.9578 119.9921 120.0082 119.9997 119.9958 120.003 120.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 10 10 10 11 11 11 8 8 8 11 11 11 8 8 10 10 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 7 7 8 8 9 9 9 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 9 9 13 13 6 6 9 9 11 11 4 4 15 15 4 4 14 14 5 5 17 17 5 5 16 16 12 12 34 34 12 12 35 35 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 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 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 4 26 27 4 26 27 5 30 31 5 30 31 3 32 33 3 32 33 4 28 29 4 28 29 2 32 33 2 32 33 1 5 1 5 5 24 25 5 24 25 5 24 25 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 14 15 14 15 14 15 4 24 25 4 24 25 4 24 25 2 30 31 2 30 31 2 30 31 1 3 1 3 1 3 16 17 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 23 40 23 40 23 41 23 41 19 42 19 42 18 42 18 42 21 43 21 43 20 43 20 43 60.5605 -62.7968 -177.1466 -57.9532 178.6895 64.3397 -61.7333 175.4396 61.2977 57.65 -65.177 -179.319 59.0404 -61.946 178.5461 -60.391 178.6225 59.1146 63.7003 -58.3971 -176.039 -67.2722 170.6304 52.9885 -64.5817 57.6346 175.096 65.4835 -172.3002 -54.8388 -104.9734 69.4286 124.642 -60.9559 56.1611 -64.9414 178.1202 -57.915 -179.0175 64.0441 177.6176 56.5151 -60.4233 -57.7069 63.9271 -179.415 56.2767 177.9106 -65.4315 -178.9805 -57.3465 59.3114 58.4755 177.6429 -59.7105 -56.5488 62.6186 -174.7348 -179.2734 -60.1061 62.5405 -59.9939 120.0134 59.7212 -120.2715 -179.9372 0.0702 -56.5123 64.8081 -177.4661 58.2046 179.525 -62.7492 -179.3244 -58.004 59.7218 59.2281 179.9919 -63.3387 -53.4247 67.3391 -175.9915 -175.2906 -54.5268 62.1427 112.8756 -61.4551 -133.1953 52.474 -11.8442 173.8251 -179.0646 0.9482 59.9922 -119.9951 -59.9995 120.0132 -179.9923 -0.0914 0.0004 179.9013 179.9988 -0.0925 0.0061 179.9148 -179.9923 0.5186 -0.005 -179.4941 179.9977 -0.1346 0.0105 179.8782 -0.0079 179.9718 -179.9117 0.068 -0.0051 179.973 -179.9191 0.0591 -0.0057 -179.8788 179.4961 -0.3771 -0.0053 179.9526 -179.8806 0.0773 0.0089 -179.993 -179.9708 0.0273 -0.0024 179.9995 -179.9805 0.0213 0.0109 -179.9527 179.8841 -0.0795 -0.0055 179.9581 -179.9634 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 14259 LenP2D= 46109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.21D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00357 0.00641 0.00939 0.01098 0.01300 0.01327 0.01419 0.01723 0.01819 0.02003 0.02136 0.02147 0.02148 0.02152 0.02153 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02227 0.03376 0.03976 0.04068 0.04355 0.04689 0.04871 0.04913 0.05168 0.05263 0.05628 0.05815 0.06039 0.06333 0.06665 0.06924 0.07390 0.07690 0.08263 0.08844 0.08908 0.09111 0.09277 0.09297 0.09395 0.09546 0.09827 0.09960 0.10539 0.10818 0.14890 0.15629 0.15956 0.15969 0.15999 0.16000 0.16000 0.16001 0.16002 0.16008 0.16020 0.16109 0.20648 0.21941 0.22002 0.22004 0.22025 0.22725 0.23565 0.23916 0.24227 0.24577 0.24838 0.25033 0.25278 0.25805 0.26201 0.29072 0.29947 0.30574 0.31663 0.32236 0.33054 0.33521 0.33755 0.33843 0.33891 0.33960 0.33983 0.34025 0.34031 0.34064 0.34101 0.34270 0.35256 0.35257 0.35262 0.35264 0.35267 0.35271 0.35425 0.35482 0.35632 0.35989 0.38942 0.42097 0.42223 0.42420 0.42722 0.46026 0.46296 0.46376 0.46467 0.46492 0.46500 0.46715 0.51756 0.90382 RFO step: Lambda=-2.14908777D-07. 1 2 3 0.00107031 0.00000132 0.00000000 0.00000304 0.00000282 0.00000282 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 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 A85 A86 A87 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 2.36227 2.81744 2.79074 2.80449 2.83515 2.87241 2.77958 2.94760 2.97259 2.94000 2.89728 2.94926 3.05912 2.92957 2.88926 2.09263 2.09172 2.08838 2.08974 2.09227 2.08825 2.08585 2.08864 2.08412 2.08308 2.68872 2.68313 2.68855 2.68278 2.66530 2.07269 2.67223 2.06812 2.66453 2.06797 2.67164 2.06748 2.67295 2.07094 2.66798 2.07112 2.67262 2.07080 2.66754 2.07128 2.07029 2.07069 1.93003 1.91930 1.91121 1.90400 1.97295 1.85890 1.89067 1.86096 1.93652 1.86302 1.92428 1.98424 1.84364 1.93437 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1.91926 1.91464 1.89003 1.89055 1.91450 2.11137 2.18930 1.96634 2.08910 2.13835 2.05566 2.09388 2.13171 2.05705 2.11757 2.09255 2.07307 2.11302 2.10183 2.06833 2.11379 2.09181 2.07716 2.11410 2.10293 2.06613 2.09761 2.09092 2.09466 2.10151 2.08758 2.09410 2.10106 2.08742 2.09467 2.10007 2.08735 2.09576 2.08101 2.10103 2.10114 2.08026 2.10141 2.10150 1.06224 -1.06260 -3.10722 -1.05047 3.10787 1.06325 -1.07689 3.08115 1.00469 1.04060 -1.08455 3.12217 1.06684 -1.02241 -3.12942 -1.05713 3.13681 1.02980 1.02736 -1.09610 -3.11443 -1.03718 3.12254 1.10422 -1.04797 1.05869 3.13391 1.08733 -3.08919 -1.01397 -2.38725 0.93661 1.80510 -1.15423 1.01016 -1.08826 -3.12860 -0.98942 -3.08784 1.15501 3.12467 1.02625 -1.01409 -1.00858 1.09732 -3.11136 0.98950 3.09541 -1.11328 -3.13070 -1.02480 1.04970 1.03042 3.10818 -1.08171 -0.98775 1.09001 -3.09988 -3.11328 -1.03553 1.05777 -1.02077 2.13443 1.07390 -2.05409 -3.11802 0.03718 -0.98803 1.12232 -3.11868 0.92741 3.03776 -1.20324 -3.07894 -0.96859 1.07359 1.01712 3.14102 -1.08986 -1.00727 1.11664 -3.11425 -3.12929 -1.00539 1.04692 2.45955 -0.87398 -1.86737 1.08229 0.19225 -3.14127 3.11731 0.01154 1.06418 -2.04158 -0.92059 2.25683 -3.12806 0.01461 0.00057 -3.13995 3.12998 -0.01642 0.00174 3.13852 -3.09944 0.07392 0.00784 -3.10198 3.10138 -0.04838 -0.00511 3.12832 -0.00183 3.14095 3.13870 -0.00171 -0.00282 3.13844 -3.13969 0.00157 -0.00372 -3.13614 3.10637 -0.02605 -0.00177 3.13830 -3.13536 0.00471 0.00076 -3.13961 3.14117 0.00080 0.00152 -3.14129 -3.13973 0.00064 -0.00333 -3.13961 3.12906 -0.00723 0.00603 -3.14087 -3.13403 0.00225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000018 0.007261 0.001070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.344231e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 11 7 9 10 8 10 11 6 7 8 12 6 9 11 13 24 25 26 27 28 29 30 31 32 33 14 15 16 17 18 34 19 35 20 36 21 37 22 38 22 39 23 40 23 41 42 43 1.2501 1.4909 1.4768 1.4841 1.5003 1.52 1.4709 1.5598 1.573 1.5558 1.5332 1.5607 1.6188 1.5503 1.5289 1.1074 1.1069 1.1051 1.1058 1.1072 1.1051 1.1038 1.1053 1.1029 1.1023 1.4228 1.4199 1.4227 1.4197 1.4104 1.0968 1.4141 1.0944 1.41 1.0943 1.4138 1.0941 1.4145 1.0959 1.4118 1.096 1.4143 1.0958 1.4116 1.0961 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 A85 A86 A87 7 7 9 8 8 10 6 6 6 7 7 8 6 6 6 9 9 11 4 4 4 5 5 24 2 2 2 4 4 26 3 3 3 4 4 28 2 2 2 5 5 30 2 2 2 3 3 32 1 1 3 4 4 14 5 5 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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119.0058 121.1258 120.4841 118.3886 120.1849 119.8004 120.0147 120.4051 119.6137 119.9812 120.3787 119.6027 120.0165 120.3242 119.5988 120.077 119.2345 120.3794 120.3861 119.1924 120.4005 120.4065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 10 10 10 11 11 11 8 8 8 11 11 11 8 8 10 10 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 7 7 8 8 9 9 9 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 9 9 13 13 6 6 9 9 11 11 4 4 15 15 4 4 14 14 5 5 17 17 5 5 16 16 12 12 34 34 12 12 35 35 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 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 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 4 26 27 4 26 27 5 30 31 5 30 31 3 32 33 3 32 33 4 28 29 4 28 29 2 32 33 2 32 33 1 5 1 5 5 24 25 5 24 25 5 24 25 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 14 15 14 15 14 15 4 24 25 4 24 25 4 24 25 2 30 31 2 30 31 2 30 31 1 3 1 3 1 3 16 17 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 23 40 23 40 23 41 23 41 19 42 19 42 18 42 18 42 21 43 21 43 20 43 20 60.8672 -60.878 -178.0261 -60.1898 178.065 60.9168 -61.7206 176.5107 57.551 59.6111 -62.1575 178.8828 61.1072 -58.6037 -179.3152 -60.5949 179.6942 58.9827 58.8552 -62.8051 -178.4603 -59.4361 178.9036 63.2484 -60.0266 60.694 179.5624 62.2874 -176.992 -58.1236 -136.5296 53.7688 103.6846 -66.017 57.8551 -62.3797 -179.2779 -56.7032 -176.9381 66.1637 179.0097 58.7748 -58.1234 -57.7709 62.8937 -178.2547 56.7102 177.3748 -63.7736 -179.3579 -58.6933 60.1583 59.0157 178.0712 -62.004 -56.6118 62.4437 -177.6315 -178.3975 -59.3421 60.5828 -58.4898 122.2991 61.5241 -117.687 -178.6607 2.1282 -56.6066 64.3151 -178.6782 53.1926 174.1143 -68.879 -176.4399 -55.5181 61.4885 58.2857 179.974 -62.4356 -57.655 64.0333 -178.3762 -179.2718 -57.5836 60.0069 140.6546 -50.1872 -107.2488 61.9094 10.8279 -180.0139 178.7103 0.7432 61.055 -116.9121 -52.7609 129.272 -179.2192 0.8414 0.0289 -179.9105 179.329 -0.9461 0.1035 179.8284 -177.6182 4.1987 0.4347 -177.7484 177.7252 -2.7244 -0.2826 179.2678 -0.1024 179.963 179.8378 -0.0968 -0.1637 179.8188 -179.8937 0.0888 -0.2053 -179.6815 177.993 -1.4832 -0.1001 179.8104 -179.6597 0.2508 0.043 -179.8881 179.9774 0.0464 0.0881 -179.9808 -179.8943 0.0367 -0.1866 -179.8809 179.2875 -0.4068 0.3371 -179.9686 -179.5729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,8,9,10,12,13,11,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,23.1/rA:43O1NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s2s5;s2s3;s1s3s5;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.081304 0.000000 2.339241 2.385596 0.000000 3.990755 2.523818 2.430867 0.000000 2.473652 2.527981 2.407792 2.581278 0.000000 3.401873 2.946161 2.818510 1.564760 1.564640 0.000000 4.683655 1.480587 2.798840 1.561720 2.955979 2.528687 0.000000 3.260402 2.898793 1.455739 1.557739 2.940869 2.500674 2.500508 0.000000 3.573620 1.481269 2.786310 2.938780 1.561740 2.512543 2.420642 3.478168 0.000000 3.410302 1.476674 1.456534 2.908007 2.882558 3.476257 2.415752 2.428644 2.395144 0.000000 1.224700 2.902439 1.411484 2.910240 1.547258 2.469622 3.467172 2.382243 2.516670 2.407725 0.000000 5.288008 3.866913 3.825399 1.531472 3.934699 2.545344 2.547352 2.592767 4.327274 4.319756 4.323431 0.000000 2.864855 3.863058 3.762341 3.974479 1.531279 2.607524 4.375272 4.360837 2.539868 4.247337 2.540642 5.151201 0.000000 6.294417 4.475737 4.967113 2.537568 4.540847 3.094039 3.095913 3.891337 4.769112 5.273430 5.295008 1.396190 5.551519 0.000000 5.775590 4.875055 4.314706 2.537720 4.944987 3.621347 3.624949 2.876492 5.475003 4.988532 4.973813 1.396320 6.173701 2.415975 0.000000 3.103447 4.447049 4.361099 5.117257 2.537091 3.903938 5.301871 5.284475 3.088012 4.657512 3.096543 6.416930 1.396120 6.867408 7.412513 0.000000 3.838466 4.889635 4.792822 4.449274 2.537098 2.894153 5.072156 5.062236 3.615621 5.414894 3.615790 5.295020 1.395971 5.462805 6.309781 2.415999 0.000000 7.524578 5.821141 6.217235 3.822419 5.889659 4.390911 4.394184 5.009022 6.161968 6.567959 6.586652 2.418317 6.829146 1.394975 2.789570 8.176338 6.586805 0.000000 7.096069 6.133348 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0.86084 0.87561 0.03599 0.19823 0.14179 1.17437 0.81405 0.75400 0.52480 0.90006 0.84896 0.87709 0.12951 0.08807 0.14987 1.17437 0.81408 0.75421 0.52611 0.94361 0.92434 0.75945 0.13692 0.00144 0.23942 1.17437 0.81405 0.75350 0.52258 0.92535 0.94230 0.75947 -0.03731 0.16724 0.24279 1.17438 0.81412 0.75534 0.52277 0.90535 0.85626 0.86518 0.14948 0.13806 0.05986 1.17438 0.81412 0.75554 0.51947 0.93780 0.92503 0.76374 0.09600 0.01743 0.23657 0.51811 0.23684 0.51627 0.21847 0.52057 0.22938 0.51843 0.22855 0.51879 0.22901 0.51869 0.21709 0.52031 0.22180 0.51717 0.22171 0.51848 0.21587 0.51998 0.22026 0.52222 0.24066 0.52447 0.21831 0.52158 0.24621 0.52485 0.22128 0.52078 0.24694 0.52079 0.24649 0.52085 0.24910 0.52133 0.24951 0.52032 0.24425 0.52073 0.24693 2.4578 -1.4824 2.1404 3.5805 -124.6052 -129.7776 -144.0236 0.8550 -9.0382 1.1738 8.1969 3.0245 -11.2214 0.8550 -9.0382 1.1738 -13.9751 -14.9578 -5.4841 -1.9598 -23.9162 -7.2616 33.4699 -22.3296 9.2234 -25.5622 -6322.9012 -2051.8657 -898.6678 -102.8327 -134.8444 44.2235 13.8799 -22.1974 -28.8426 -1369.8083 -1350.2663 -572.3854 6.6757 30.5402 -3.7632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,8,9,10,12,13,11,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,23.1/rA:43O1NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s2s5;s2s3;s1s3s5;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.902593 0.000000 2.370553 2.473656 0.000000 4.225559 2.526075 2.530235 0.000000 2.492601 2.566639 2.514965 2.589221 0.000000 3.670419 2.946931 2.928476 1.559802 1.560683 0.000000 4.720523 1.490925 2.912137 1.573026 3.001098 2.539772 0.000000 3.535707 2.900942 1.500297 1.555783 2.944639 2.498414 2.510954 0.000000 3.365941 1.476793 2.890556 2.952974 1.618816 2.533361 2.439647 3.489790 0.000000 3.239658 1.484071 1.520014 2.937845 2.954251 3.517040 2.436497 2.460307 2.418030 0.000000 1.250061 2.859291 1.470890 2.994701 1.550264 2.561225 3.504715 2.478282 2.464366 2.396765 0.000000 5.618426 3.869423 3.907132 1.533174 3.943238 2.548353 2.548485 2.586068 4.346542 4.340987 4.428976 0.000000 2.940454 3.883539 3.888562 3.962333 1.528930 2.582850 4.385869 4.380040 2.569759 4.334316 2.589127 5.129858 0.000000 6.603301 4.497876 5.083811 2.556695 4.554660 3.095944 3.115990 3.908410 4.797468 5.317397 5.400911 1.422811 5.505904 0.000000 6.252208 4.912514 4.423937 2.589736 5.009390 3.683135 3.650210 2.930640 5.539123 5.049144 5.160861 1.419853 6.223107 2.433838 0.000000 2.967345 4.494850 4.503546 5.141233 2.556296 3.908867 5.344350 5.345412 3.121529 4.777426 3.115713 6.431754 1.422721 6.854439 7.502800 0.000000 4.142026 4.921099 4.971361 4.466533 2.581166 2.913891 5.090557 5.126918 3.660967 5.528192 3.761043 5.294008 1.419664 5.406345 6.386292 2.434704 0.000000 7.911420 5.853787 6.351575 3.864640 5.923894 4.419979 4.420917 5.054899 6.203476 6.626774 6.729394 2.469889 6.801709 1.410418 2.818361 8.178996 6.543750 0.000000 7.621972 6.181030 5.837871 3.887555 6.282137 4.850604 4.814969 4.343396 6.796300 6.415743 6.539585 2.467359 7.396214 2.813161 1.414083 8.731815 7.375608 2.438154 0.000000 4.165823 5.836241 5.887572 6.403491 3.860536 5.047374 6.640421 6.679740 4.410528 6.180610 4.466419 7.592569 2.466828 7.880755 8.679649 1.410010 2.815256 9.141095 9.840470 0.000000 5.072211 6.174790 6.255782 5.878576 3.880223 4.325494 6.441838 6.508981 4.811672 6.781623 4.941038 6.658763 2.467628 6.662078 7.736996 2.815893 1.413771 7.714537 8.661405 2.437272 0.000000 8.365632 6.586619 6.676582 4.394129 6.677025 5.158262 5.136393 5.237744 7.086176 7.105503 7.225979 2.861349 7.655292 2.448697 2.452298 9.038826 7.452500 1.414465 1.411837 10.055492 8.659170 0.000000 5.091478 6.569163 6.650854 6.723195 4.388489 5.224406 7.120439 7.188004 5.124202 7.066187 5.236095 7.699008 2.860329 7.805963 8.791178 2.450567 2.450830 8.944399 9.818011 1.414287 1.411600 9.894901 0.000000 4.567136 3.323674 3.925192 2.193511 2.178806 1.107373 2.783688 3.472393 2.758971 4.244723 3.505048 2.779913 2.781238 2.777673 4.089680 4.133416 2.752434 4.065770 5.055500 5.106384 4.072802 5.054827 5.090762 0.000000 3.805776 3.964369 3.357851 2.188886 2.207733 1.106888 3.505767 2.768359 3.525036 4.292450 2.888693 2.769377 2.862526 3.375519 3.611296 4.217932 2.873968 4.508463 4.687548 5.221805 4.212799 5.069934 5.229301 1.780686 0.000000 5.467183 2.121073 3.918086 2.216696 3.392271 2.805866 1.105125 3.488873 2.680743 3.389730 4.262728 2.792455 4.540497 2.814416 4.067926 5.539977 5.042367 4.077491 5.028332 6.717923 6.317831 5.040647 7.061672 2.593587 3.811875 0.000000 5.411647 2.123882 3.301759 2.209424 4.004560 3.507799 1.105845 2.771329 3.391590 2.677205 4.236041 2.795178 5.443675 3.443737 3.574910 6.352664 6.175225 4.550483 4.652950 7.679947 7.537802 5.068840 8.208068 3.801108 4.360266 1.786458 0.000000 4.371814 3.282536 2.104840 2.210975 3.956777 3.485908 2.774041 1.107182 4.219161 2.675085 3.399684 2.858114 5.435155 4.216681 2.849288 6.343803 6.209011 5.212339 4.183761 7.706406 7.598812 5.206520 8.265096 4.354291 3.790443 3.802551 2.574301 0.000000 3.590800 3.910189 2.123530 2.209235 3.317052 2.758875 3.496985 1.105055 4.251480 3.416069 2.742169 2.866520 4.543756 4.210542 2.893925 5.551184 5.122627 5.217530 4.225747 6.795724 6.452373 5.231052 7.193055 3.788697 2.568775 4.372617 3.799320 1.786386 0.000000 3.245463 2.118153 3.296991 3.968262 2.244774 3.503331 3.397479 4.243058 1.103786 2.675368 2.711372 5.412416 2.791330 5.901012 6.550140 2.797938 4.055411 7.306555 7.843324 4.042281 5.000096 8.179183 5.002112 3.763493 4.392759 3.669046 4.222974 4.929745 4.974072 0.000000 4.329889 2.124496 3.886245 3.303927 2.216607 2.742645 2.668732 4.220292 1.105258 3.385169 3.431696 4.454562 2.777116 4.566514 5.785650 3.419251 3.535348 5.923925 6.910835 4.500472 4.593661 6.977751 5.004672 2.503902 3.769819 2.432683 3.671259 4.938281 4.959850 1.791725 0.000000 4.162017 2.130046 2.139728 3.297894 3.956493 4.248921 2.672353 2.684617 3.382123 1.102867 3.354287 4.464989 5.392669 5.499204 4.962089 5.880026 6.528630 6.696070 6.264500 7.283469 7.820463 7.032694 8.155437 4.959098 4.987512 3.673096 2.436272 2.423187 3.681468 3.680004 4.230841 0.000000 3.055510 2.126251 2.139729 3.939514 3.311304 4.248067 3.397307 3.410032 2.653891 1.102317 2.596774 5.395539 4.445498 6.327854 6.123342 4.549065 5.776779 7.667175 7.501755 5.903430 6.898040 8.188697 6.959671 4.946796 5.001015 4.226581 3.680001 3.664873 4.239686 2.433794 3.674928 1.802770 0.000000 6.520025 4.205933 5.210201 2.755667 4.231223 2.923647 2.977756 4.281663 4.294729 5.269556 5.327377 2.187036 5.026078 1.096821 3.434359 6.330826 4.880560 2.163723 3.909822 7.284876 6.069785 3.433718 7.180557 2.262852 3.414809 2.350587 3.529305 4.727564 4.704465 5.377568 3.845550 5.590321 6.186375 0.000000 5.879381 4.977383 4.002661 2.819878 5.077742 3.966570 3.924795 2.536697 5.680982 4.786086 4.894487 2.188020 6.357831 3.435978 1.094400 7.541585 6.677232 3.912452 2.162084 8.768821 8.039594 3.431803 8.997114 4.614924 3.828959 4.585100 3.763867 2.263566 2.335214 6.596717 6.121555 4.615781 5.818409 4.355284 0.000000 2.540732 4.216416 4.162630 5.270009 2.758118 4.287343 5.303143 5.256472 3.002731 4.276070 2.882236 6.690434 2.184488 7.253754 7.709197 1.094322 3.432064 8.627708 9.016455 2.163809 3.909682 9.431899 3.433987 4.665743 4.709591 5.635022 6.212202 6.156360 5.564301 2.368026 3.545886 5.361844 3.830659 6.780847 7.637425 0.000000 4.641439 4.998790 5.041284 4.036021 2.810624 2.514436 4.841032 4.869989 3.945043 5.676409 4.046567 4.585641 2.188217 4.575121 5.647479 3.436609 1.094062 5.608966 6.514350 3.908970 2.160215 6.505770 3.429475 2.189382 2.293084 4.725759 5.889275 5.922443 4.796240 4.583481 3.737782 6.577543 6.118249 4.112629 6.049161 4.352738 0.000000 8.713228 6.512225 7.255245 4.730414 6.571252 5.107296 5.117555 6.032590 6.760465 7.435188 7.532639 3.457611 7.306073 2.174075 3.914229 8.670654 6.914150 1.095896 3.433736 9.534294 7.972258 2.180022 9.231078 4.547325 5.234150 4.569375 5.293896 6.231374 6.229419 7.850496 6.317228 7.544122 8.441053 2.483077 5.008348 9.188392 5.958484 0.000000 8.240171 7.030298 6.440436 4.763528 7.138918 5.761129 5.716131 4.947373 7.709056 7.097737 7.228160 3.454276 8.270736 3.909122 2.175434 9.582404 8.271683 3.434019 1.095991 10.702200 9.548023 2.177375 10.695616 6.062625 5.506547 6.025406 5.450618 4.648894 4.702709 8.724281 7.903803 6.852077 8.171872 5.005806 2.478022 9.830312 7.419310 4.343624 0.000000 4.649041 6.489322 6.534919 7.308335 4.727093 6.026986 7.442689 7.478466 5.103959 6.734465 5.138223 8.566958 3.453921 8.896886 9.642184 2.171515 3.911017 10.181986 10.841765 1.095821 3.432917 11.094054 2.179819 6.127129 6.236719 7.553159 8.443915 8.464736 7.622819 4.532044 5.248248 7.827382 6.293109 8.290295 9.676084 2.482089 5.004744 10.581165 11.689980 0.000000 6.045152 7.023307 7.117940 6.473040 4.754615 4.924604 7.122412 7.204298 5.711271 7.695130 5.861435 7.046274 3.454320 6.894541 8.085247 3.911919 2.175061 7.796229 8.867975 3.434004 1.096074 8.744898 2.178259 4.540055 4.682504 6.907467 8.210025 8.288573 7.070964 5.995987 5.387278 8.700334 7.891465 6.306446 8.471599 5.005662 2.475341 7.948641 9.745816 4.344020 0.000000 9.435187 7.655117 7.754485 5.489648 7.748110 6.216332 6.191625 6.301560 8.157486 8.181725 8.308314 3.956900 8.677520 3.442973 3.446326 10.073557 8.390870 2.183645 2.181347 11.049346 9.541780 1.095552 10.818208 6.058999 6.077882 6.040850 6.072801 6.220308 6.246951 9.253960 8.004609 8.068436 9.269255 4.337326 4.334105 10.498453 7.403495 2.516707 2.513681 12.101015 9.543315 0.000000 6.072428 7.631724 7.727898 7.799932 5.484167 6.287362 8.190889 8.273199 6.174286 8.136104 6.299628 8.731441 3.956089 8.775007 9.817975 3.444483 3.445475 9.862380 10.802861 2.183882 2.181524 10.830769 1.095760 6.100613 6.246450 8.087650 9.282559 9.354097 8.245385 5.996342 6.001956 9.229533 7.984685 8.122419 10.040368 4.337628 4.332324 10.087033 11.677004 2.516982 2.515514 11.720122 0.000000 0.4735507 0.1789601 0.1484109 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= 265 265 265 266 266 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 14198 LenP2D= 45841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.90D-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= 265 265 265 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -957.182491987272 -957.231983978887 -0.049491991615 -957.415490482975 -0.183506504088 -956.809032872891 0.606457610083 -957.472252867334 -0.663219994443 -957.526744835777 -0.054491968443 -957.526745473573 -0.000000637796 -957.526823504535 -0.000078030962 -957.526831272473 -0.000007767938 -957.526742457430 0.000088815043 -957.526743481507 -0.000001024077 -957.526743173948 0.000000307559 -957.526743707261 -0.000000533313 -957.526743743970 -0.000000036710 -957.526743745422 -0.000000001452 -957.526743745712 -0.000000000290 -957.526743745717 -0.000000000005 -957.526743745730 -0.000000000013 -957.526743746 18 9.538830939451e+02 -6.085071118022e+03 2.244532725540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.66986691e-01 -5.83217572e-01 8.42103920e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020443079 0.003865400 -0.026506436 0.000057717 0.001419674 0.013174272 0.006149286 0.038333639 -0.030504113 0.002157014 -0.006801486 -0.000208235 -0.015229241 -0.007109098 -0.004900904 0.001924710 0.005758911 -0.001261653 0.004072834 0.002170763 0.003752271 0.005012624 -0.009299545 0.001845352 -0.001132020 0.009379842 0.009732619 -0.004458893 -0.000053004 0.008451888 0.005389155 -0.020805743 0.025722333 -0.025060000 0.018620830 -0.002078188 0.030691871 0.008032568 0.002649965 0.000376929 -0.007000614 0.007929863 0.007341078 0.003099154 -0.008706368 -0.006989933 0.006745742 0.001868108 0.000788678 -0.010972232 -0.001158119 0.000598711 -0.006970799 0.007765021 0.007632975 0.000112595 -0.006026234 -0.007683797 0.006347973 0.001435117 -0.001933303 -0.009323924 -0.001106352 0.012427769 -0.006734724 -0.001993011 -0.010655178 -0.009074319 -0.000896070 -0.000482412 -0.003271116 0.005043402 -0.000192588 -0.002723685 -0.004296253 -0.001145800 -0.005791331 0.002742871 0.003752182 0.004770879 -0.001721643 0.006250867 0.002409908 0.000453947 0.003299337 -0.002405850 -0.004948867 -0.005209155 0.002388127 -0.001743291 0.002805138 -0.005788503 0.001398578 0.005500238 0.000962982 0.001631959 -0.004061796 0.001415599 0.003054048 -0.005742592 0.000052935 0.004191759 -0.004789261 0.005235203 -0.002377913 0.001181028 0.006662113 -0.000207317 0.007605869 0.000973186 -0.000328288 0.001357792 -0.004825902 0.004425187 0.004317971 0.001243749 -0.004829594 -0.005833629 0.002960855 0.000376584 0.000429969 -0.006661449 -0.000994856 0.005699526 -0.003598511 -0.000402709 -0.005778592 -0.003750792 -0.000448728 0.038333639 0.008719820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -957.542963798555 -957.543035561587 -0.000071763032 -957.543028950532 0.000006611055 -957.543037187744 -0.000008237212 -957.543604008077 -0.000566820333 -957.543605145875 -0.000001137798 -957.543604754700 0.000000391175 -957.543605655889 -0.000000901189 -957.543605737650 -0.000000081761 -957.543605738647 -0.000000000997 -957.543605739415 -0.000000000769 -957.543605739443 -0.000000000027 -957.543605739460 -0.000000000017 -957.543605739 13 9.526626927197e+02 -6.037935199335e+03 2.221660328167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 -18.759244 -14.014349 -14.007354 -10.006439 -9.961748 -9.942586 -9.939276 -9.936176 -9.935728 -9.932841 -9.926548 -9.917212 -9.915714 -9.915195 -9.915160 -9.914321 -9.914176 -9.914059 -9.905259 -9.904888 -9.904401 -9.903381 -9.901150 -0.965431 -0.899920 -0.819895 -0.791992 -0.781753 -0.753250 -0.734384 -0.684463 -0.676789 -0.673089 -0.667628 -0.641812 -0.624430 -0.587215 -0.582770 -0.562107 -0.548760 -0.543299 -0.530520 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0.369683 0.380842 0.388367 0.389438 0.393246 0.399155 0.401434 0.405747 0.409517 0.414316 0.416531 0.425287 0.432458 0.436276 0.444454 0.452582 0.466350 0.473958 0.474730 0.487139 0.491959 0.497052 0.500813 0.507670 0.520269 0.530822 0.539291 0.557084 0.558726 0.573628 0.585208 0.595271 0.604246 0.609654 0.620759 0.623660 0.637069 0.640246 0.646897 0.650370 0.668973 0.678799 0.687526 0.706830 0.720125 0.733401 0.765672 0.786685 0.817966 0.833515 0.849988 0.856574 0.862199 0.877640 0.898423 0.902129 0.911116 0.920033 0.926383 0.931627 0.937225 0.942223 0.958225 0.961940 0.977027 0.984482 0.996548 1.009278 1.036940 1.038916 1.044288 1.051550 1.060395 1.107898 1.122123 1.138649 1.147555 1.154592 1.166989 1.180732 1.190997 1.196787 1.225936 1.231742 1.256602 1.261835 1.311927 1.315377 1.328986 1.355641 1.387824 1.413361 1.460866 1.489364 1.509626 1.516259 1.605708 1.668704 1.759078 22.297144 22.393533 22.497381 22.534027 22.548871 22.554585 22.563413 22.568850 22.600867 22.605894 22.648379 22.650632 22.657794 22.677541 22.683350 22.700040 22.745911 22.769538 22.777542 22.791995 31.530128 31.586121 41.559653 29.116090 22.047500 22.046422 15.954888 15.957283 15.956758 15.956570 15.956653 15.956469 15.956866 15.954440 15.954471 15.955401 15.955709 15.955276 15.954329 15.955942 15.954652 15.954988 15.954557 15.956055 15.955554 15.954209 2.523073 1.716860 1.938651 1.468499 1.480963 1.478137 1.495663 1.589100 1.605959 1.599122 1.600931 1.523850 1.593660 1.477860 1.467438 1.469047 1.479060 1.489421 1.532216 1.431190 1.111581 1.115590 1.058741 1.165565 1.244922 1.235600 1.342588 1.377332 1.371741 1.420715 1.472302 1.407025 1.337315 1.345145 1.291623 1.413368 1.218464 1.520688 1.508785 1.262554 1.165769 1.360212 1.250998 1.268945 1.453984 1.380786 1.265365 1.452978 1.421885 1.458233 1.525568 1.138140 1.323879 1.237495 1.219319 2.012711 2.051451 1.840202 2.104585 1.405875 1.428584 1.471505 1.404340 1.140804 1.511238 1.370399 1.633287 1.409946 1.380317 1.357188 1.406863 1.480859 1.434356 1.401438 1.422584 1.270730 1.247767 1.277838 1.194993 1.179975 1.387015 1.302589 1.474342 1.439084 1.542964 1.508745 1.617874 1.649420 1.641660 1.595121 1.552822 1.549381 1.512554 1.553660 1.296579 1.280314 1.067962 1.347849 1.224160 1.324855 1.305361 1.466130 1.396935 1.537923 1.410511 1.412110 1.490888 1.713540 1.480108 1.901662 2.096545 1.634629 2.138813 1.696085 1.854529 1.879463 1.627743 1.702418 1.551577 1.565213 1.754716 2.162597 1.865467 1.852202 1.792959 1.813321 1.858510 1.882925 1.649222 2.000699 1.704704 1.968794 1.802417 1.846840 1.984890 1.973810 1.834333 1.994152 1.824881 2.025132 2.160137 1.984633 2.032882 1.943966 1.892518 1.879637 1.999781 2.193020 2.266460 2.029544 2.202819 2.072218 1.924106 2.190542 1.936402 2.213251 2.471122 2.609784 2.257909 3.074339 1.756256 2.295731 2.885458 2.031083 2.049560 1.931223 2.187289 2.257366 2.843767 2.307311 2.675936 2.570592 2.485727 2.558915 2.560089 2.501305 2.482418 2.393961 2.743168 2.679799 2.872107 2.899880 2.606541 2.912888 2.497352 2.760922 2.776007 2.846428 2.869351 2.878842 2.742299 2.940681 2.900522 3.059580 2.875558 2.995267 3.032348 3.069122 2.894056 2.732363 2.705783 2.730922 2.669786 2.774754 2.713936 2.694086 2.696510 2.777241 2.935140 2.802743 2.763563 2.782631 2.907150 3.022665 2.976734 2.997245 3.221032 2.993990 3.203160 3.208739 3.149741 4.041175 4.360349 5.100617 57.410408 57.406620 57.396011 57.406557 57.406748 57.401822 57.404259 57.403992 57.396982 57.398098 57.400482 57.405684 57.402465 57.401540 57.398331 57.401817 57.395107 57.403953 57.381838 57.381946 80.073196 80.069466 105.841924 9.526626927197D+02 PT6775.600S Wed May 3 06:56:04 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.098680 0.048856 -0.035725 0.241084 0.119299 -0.656921 -0.585168 -0.608329 -0.594571 -0.527180 0.026666 0.432952 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-0.04620 -0.03832 -0.03494 0.05630 0.06894 0.07597 0.08200 0.08427 0.08948 0.09705 0.09751 0.10096 0.10627 0.11425 0.11644 0.12125 0.12484 0.12661 0.13177 0.13489 0.13731 0.13995 0.14724 0.15112 0.16492 0.16758 0.16908 0.17353 0.18047 0.18480 0.19204 0.19622 0.20013 0.20488 0.21026 0.21534 0.21969 0.22446 0.23042 0.23460 0.23964 0.24391 0.26175 0.26313 0.27281 0.27409 0.28048 0.28395 0.28661 0.29938 0.30429 0.30778 0.31048 0.31656 0.32013 0.32324 0.32415 0.33146 0.34003 0.34245 0.35072 0.35697 0.36140 0.36298 0.36618 0.36968 0.38084 0.38837 0.38944 0.39325 0.39916 0.40143 0.40575 0.40952 0.41432 0.41653 0.42529 0.43246 0.43628 0.44445 0.45258 0.46635 0.47396 0.47473 0.48714 0.49196 0.49705 0.50081 0.50767 0.52027 0.53082 0.53929 0.55708 0.55873 0.57363 0.58521 0.59527 0.60425 0.60965 0.62076 0.62366 0.63707 0.64025 0.64690 0.65037 0.66897 0.67880 0.68753 0.70683 0.72012 0.73340 0.76567 0.78669 0.81797 0.83352 0.84999 0.85657 0.86220 0.87764 0.89842 0.90213 0.91112 0.92003 0.92638 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6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13255 0.85909 0.98042 0.85960 1.13425 1.20975 1.02222 0.26589 0.38101 0.30185 1.15945 0.83072 0.84058 0.72893 0.90282 0.96278 1.13512 -0.00008 0.08986 0.29977 1.15952 0.83057 0.84171 0.77390 0.89508 1.05108 1.03810 -0.00117 0.23671 0.21615 1.17430 0.81378 0.71324 0.56372 0.86342 0.86144 0.86646 -0.00415 -0.04052 -0.04863 1.17434 0.81374 0.71631 0.58976 0.88059 0.86308 0.84312 0.00066 0.00395 0.00154 1.17429 0.81401 0.71553 0.71233 0.84265 0.88372 0.93136 0.08413 0.13063 0.33599 1.17434 0.81405 0.72859 0.66911 0.83381 0.89933 0.89361 0.14174 0.24356 0.16938 1.17432 0.81405 0.72509 0.69575 0.82383 0.88655 0.92229 0.15224 0.17564 0.22297 1.17438 0.81402 0.73096 0.68083 0.86133 0.88724 0.86504 0.15386 0.23401 0.16111 1.17440 0.81405 0.73879 0.65948 0.99120 0.86348 0.74385 0.32461 0.10823 0.09727 1.17462 0.81370 0.78660 0.34500 0.82600 0.84553 0.76973 0.06367 0.17452 0.15197 1.17440 0.81380 0.74886 0.45977 0.87593 0.84602 0.85720 -0.09276 -0.01582 -0.08258 1.17438 0.81383 0.74842 0.45877 0.90011 0.90909 0.77767 -0.16173 -0.24077 0.20832 1.17436 0.81400 0.75022 0.54589 0.90028 0.85464 0.86404 0.14593 0.13131 0.21012 1.17437 0.81399 0.74924 0.57991 0.88624 0.86680 0.86438 0.04733 0.21458 0.21832 1.17438 0.81399 0.75371 0.54929 0.91386 0.94659 0.75341 0.00405 0.20013 0.23540 1.17437 0.81399 0.74944 0.57547 0.93884 0.91494 0.76418 0.13300 0.08730 0.26320 1.17441 0.81410 0.75376 0.54047 0.88401 0.86026 0.86084 0.02951 0.19456 0.15063 1.17441 0.81409 0.75387 0.53670 0.89504 0.84655 0.86245 0.12746 0.08239 0.15022 1.17441 0.81411 0.75366 0.53892 0.93638 0.91623 0.75432 0.13785 -0.00764 0.24906 1.17440 0.81409 0.75271 0.53583 0.91322 0.93600 0.75728 -0.03532 0.15729 0.24730 1.17442 0.81415 0.75497 0.54000 0.90089 0.85358 0.84918 0.14118 0.13380 0.07830 1.17442 0.81415 0.75528 0.53789 0.92860 0.91930 0.75511 0.09056 0.02165 0.24245 0.51488 0.26006 0.51300 0.22669 0.51704 0.23663 0.51502 0.23442 0.51434 0.25150 0.51538 0.22651 0.51640 0.21775 0.51347 0.23137 0.51560 0.22452 0.51593 0.21780 0.51808 0.25746 0.51981 0.23208 0.51600 0.24241 0.52071 0.23127 0.51616 0.25705 0.51600 0.25701 0.51627 0.25822 0.51648 0.26022 0.51563 0.25261 0.51599 0.25538 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.146622 0.050056 -0.041656 0.236935 0.112917 -0.624648 -0.567534 -0.592731 -0.562782 -0.515355 0.048657 0.415172 0.411904 -0.390792 -0.415158 -0.344808 -0.414731 -0.262537 -0.243173 -0.267308 -0.252808 -0.240470 -0.239407 0.225062 0.260310 0.246338 0.250564 0.234155 0.258110 0.265857 0.255165 0.259878 0.266270 0.224464 0.248105 0.241596 0.248023 0.226793 0.226998 0.225506 0.223297 0.231758 0.228630 0.00000 1.15623760e+00 -8.37868470e-01 9.20196028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9389 -2.1296 2.3389 4.3177 -126.1452 -132.7054 -142.9298 3.4524 -9.4559 2.8631 7.7816 1.2214 -9.0030 3.4524 -9.4559 2.8631 -0.5050 -31.5700 -10.1138 7.0217 -35.0654 -3.4624 31.0978 -22.1201 19.9585 -27.2893 -6410.6700 -2248.7366 -828.4468 -64.9142 -160.9275 77.4959 61.6889 -0.7230 -1.7848 -1426.6512 -1373.9325 -600.6227 14.5949 19.2448 2.0700 0 -957.5436057 3.951E-9 4.63E-5 5.7854613,0.9080814,-6.6935428,2.5667464,-7.0302205,2.1286776 C01 [X(C20H20N2O1)] 1.1562376 -0.8378685 0.920196 @ 0.000011477 0.000036997 -0.000012179 -0.000056431 -0.000087716 0.000117609 -0.000042648 0.000124208 0.000177635 -0.000084434 0.000029184 -0.000038008 0.000084835 0.000030142 -0.000150439 0.000069886 -0.000005649 0.000021321 0.000039384 -0.000024469 0.000004699 0.000135093 -0.000140385 0.000042778 0.000025432 0.000064469 0.000035323 -0.000008350 0.000033224 -0.000269997 -0.000065534 -0.000073049 0.000028005 0.000043938 -0.000000765 -0.000017479 0.000002877 0.000026271 0.000002917 0.000007316 -0.000023951 0.000018508 -0.000023073 -0.000012431 0.000036206 -0.000054349 -0.000000658 -0.000011238 -0.000004127 0.000003040 0.000008037 -0.000025274 0.000000967 0.000023226 0.000002348 -0.000022415 0.000032618 0.000029474 0.000016255 -0.000008064 -0.000005356 0.000013508 -0.000010003 -0.000000674 -0.000004977 0.000008594 -0.000002564 0.000011024 -0.000026999 0.000011278 0.000016309 0.000000845 -0.000008876 0.000000165 0.000006450 -0.000012527 0.000001072 0.000002296 -0.000011413 -0.000009723 0.000007664 -0.000012839 -0.000000601 -0.000000624 -0.000001862 0.000013893 0.000002735 -0.000013399 0.000006048 -0.000011583 -0.000011098 0.000011344 -0.000013045 0.000003589 -0.000025006 0.000004134 0.000005920 -0.000009649 0.000007275 -0.000007145 -0.000000477 0.000004136 0.000016053 -0.000011040 0.000008937 0.000014262 0.000008992 -0.000023279 -0.000025717 -0.000006833 -0.000021770 -0.000012495 -0.000005889 0.000014117 0.000000350 -0.000012598 0.000023898 0.000003031 0.000012648 -0.000024808 -0.000006095 0.000012628 -0.000009312 -0.000010265 -0.000011300 0.000025080 0.000000001 0.000017191 -0.000016215 284.2267999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,8,9,10,12,13,11,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,23.1/rA:43O1NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s2s5;s2s3;s1s3s5;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000029400 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,8,9,10,12,13,11,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,23.1/rA:43O1NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s2s5;s2s3;s1s3s5;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1343.inp" -scrdir="/scratch/" chk=000029400-Freq.chk nprocshared=8 mem=31GB #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 000029400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000067 0.027082 0.007175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.546864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.0685374297 270 632 270 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,8,9,10,12,13,11,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,23.1/rA:43O1NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s2s5;s2s3;s1s3s5;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.902593 0.000000 2.370553 2.473657 0.000000 4.225559 2.526075 2.530236 0.000000 2.492601 2.566639 2.514966 2.589221 0.000000 3.670419 2.946931 2.928477 1.559802 1.560683 0.000000 4.720523 1.490925 2.912138 1.573026 3.001097 2.539772 0.000000 3.535707 2.900942 1.500297 1.555784 2.944639 2.498414 2.510955 0.000000 3.365942 1.476793 2.890556 2.952975 1.618816 2.533361 2.439646 3.489790 0.000000 3.239658 1.484071 1.520014 2.937845 2.954251 3.517040 2.436497 2.460306 2.418030 0.000000 1.250062 2.859291 1.470890 2.994701 1.550264 2.561226 3.504715 2.478282 2.464366 2.396765 0.000000 5.618425 3.869423 3.907131 1.533173 3.943238 2.548352 2.548485 2.586068 4.346542 4.340986 4.428976 0.000000 2.940453 3.883539 3.888562 3.962333 1.528930 2.582850 4.385868 4.380040 2.569760 4.334316 2.589127 5.129858 0.000000 6.603301 4.497876 5.083811 2.556695 4.554660 3.095944 3.115990 3.908411 4.797468 5.317397 5.400911 1.422812 5.505904 0.000000 6.252209 4.912515 4.423938 2.589736 5.009391 3.683135 3.650211 2.930640 5.539123 5.049144 5.160862 1.419853 6.223107 2.433838 0.000000 2.967346 4.494850 4.503547 5.141233 2.556296 3.908867 5.344349 5.345412 3.121530 4.777426 3.115713 6.431754 1.422721 6.854439 7.502800 0.000000 4.142025 4.921099 4.971362 4.466534 2.581166 2.913892 5.090556 5.126918 3.660968 5.528191 3.761043 5.294008 1.419664 5.406345 6.386292 2.434703 0.000000 7.911420 5.853788 6.351576 3.864640 5.923894 4.419979 4.420917 5.054900 6.203477 6.626774 6.729394 2.469890 6.801710 1.410419 2.818361 8.178997 6.543750 0.000000 7.621972 6.181030 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5.212339 4.183760 7.706406 7.598811 5.206519 8.265096 4.354291 3.790443 3.802551 2.574301 0.000000 3.590800 3.910189 2.123530 2.209236 3.317052 2.758875 3.496986 1.105055 4.251480 3.416069 2.742169 2.866519 4.543756 4.210543 2.893926 5.551184 5.122626 5.217531 4.225747 6.795724 6.452372 5.231052 7.193054 3.788698 2.568774 4.372616 3.799321 1.786386 0.000000 3.245463 2.118152 3.296992 3.968262 2.244774 3.503331 3.397478 4.243058 1.103785 2.675369 2.711372 5.412416 2.791330 5.901011 6.550140 2.797939 4.055411 7.306555 7.843324 4.042281 5.000097 8.179183 5.002113 3.763493 4.392758 3.669046 4.222973 4.929744 4.974072 0.000000 4.329889 2.124496 3.886245 3.303927 2.216607 2.742645 2.668731 4.220292 1.105259 3.385169 3.431696 4.454561 2.777117 4.566513 5.785650 3.419251 3.535348 5.923925 6.910835 4.500472 4.593661 6.977751 5.004673 2.503902 3.769819 2.432682 3.671258 4.938281 4.959850 1.791725 0.000000 4.162017 2.130046 2.139728 3.297895 3.956494 4.248921 2.672354 2.684617 3.382123 1.102867 3.354287 4.464989 5.392669 5.499205 4.962090 5.880026 6.528630 6.696071 6.264500 7.283469 7.820463 7.032694 8.155437 4.959099 4.987512 3.673096 2.436272 2.423187 3.681468 3.680004 4.230840 0.000000 3.055511 2.126251 2.139730 3.939515 3.311305 4.248067 3.397307 3.410032 2.653891 1.102317 2.596774 5.395540 4.445498 6.327855 6.123343 4.549065 5.776779 7.667176 7.501756 5.903430 6.898040 8.188698 6.959671 4.946797 5.001015 4.226582 3.680002 3.664874 4.239686 2.433794 3.674928 1.802770 0.000000 6.520025 4.205933 5.210202 2.755667 4.231223 2.923647 2.977756 4.281663 4.294729 5.269557 5.327377 2.187036 5.026078 1.096820 3.434359 6.330826 4.880560 2.163722 3.909821 7.284877 6.069785 3.433717 7.180557 2.262852 3.414809 2.350587 3.529305 4.727564 4.704465 5.377568 3.845550 5.590321 6.186376 0.000000 5.879381 4.977384 4.002662 2.819878 5.077742 3.966571 3.924796 2.536697 5.680982 4.786086 4.894487 2.188020 6.357831 3.435978 1.094400 7.541586 6.677232 3.912453 2.162083 8.768821 8.039595 3.431803 8.997115 4.614925 3.828959 4.585100 3.763868 2.263566 2.335215 6.596717 6.121555 4.615781 5.818410 4.355284 0.000000 2.540732 4.216415 4.162629 5.270009 2.758118 4.287343 5.303142 5.256471 3.002731 4.276070 2.882236 6.690433 2.184488 7.253753 7.709197 1.094323 3.432063 8.627708 9.016455 2.163809 3.909683 9.431898 3.433988 4.665743 4.709590 5.635021 6.212201 6.156359 5.564300 2.368026 3.545886 5.361844 3.830658 6.780847 7.637425 0.000000 4.641439 4.998790 5.041285 4.036021 2.810624 2.514436 4.841032 4.869989 3.945044 5.676409 4.046567 4.585641 2.188217 4.575121 5.647480 3.436608 1.094062 5.608966 6.514350 3.908970 2.160214 6.505770 3.429474 2.189382 2.293084 4.725758 5.889275 5.922443 4.796239 4.583481 3.737782 6.577543 6.118249 4.112629 6.049162 4.352737 0.000000 8.713228 6.512225 7.255245 4.730413 6.571251 5.107295 5.117555 6.032590 6.760465 7.435187 7.532638 3.457611 7.306073 2.174074 3.914228 8.670653 6.914150 1.095895 3.433736 9.534294 7.972257 2.180022 9.231077 4.547324 5.234150 4.569374 5.293896 6.231374 6.229419 7.850496 6.317227 7.544122 8.441053 2.483077 5.008348 9.188391 5.958484 0.000000 8.240171 7.030299 6.440437 4.763528 7.138918 5.761129 5.716131 4.947373 7.709056 7.097737 7.228160 3.454276 8.270736 3.909122 2.175434 9.582405 8.271683 3.434020 1.095991 10.702200 9.548023 2.177374 10.695616 6.062626 5.506548 6.025406 5.450619 4.648894 4.702709 8.724281 7.903803 6.852078 8.171873 5.005806 2.478023 9.830312 7.419310 4.343624 0.000000 4.649041 6.489322 6.534919 7.308335 4.727093 6.026986 7.442688 7.478465 5.103959 6.734465 5.138223 8.566957 3.453921 8.896886 9.642184 2.171515 3.911017 10.181987 10.841765 1.095821 3.432918 11.094054 2.179820 6.127129 6.236718 7.553159 8.443915 8.464736 7.622819 4.532044 5.248248 7.827382 6.293109 8.290295 9.676085 2.482089 5.004744 10.581165 11.689980 0.000000 6.045152 7.023307 7.117940 6.473041 4.754615 4.924604 7.122411 7.204298 5.711272 7.695130 5.861436 7.046274 3.454321 6.894541 8.085247 3.911919 2.175062 7.796229 8.867975 3.434005 1.096074 8.744898 2.178260 4.540055 4.682504 6.907467 8.210025 8.288572 7.070964 5.995988 5.387279 8.700334 7.891466 6.306446 8.471600 5.005663 2.475340 7.948641 9.745816 4.344021 0.000000 9.435188 7.655117 7.754485 5.489648 7.748110 6.216332 6.191625 6.301560 8.157486 8.181725 8.308314 3.956900 8.677520 3.442973 3.446325 10.073557 8.390870 2.183645 2.181347 11.049347 9.541780 1.095552 10.818207 6.058999 6.077882 6.040850 6.072801 6.220308 6.246952 9.253960 8.004608 8.068437 9.269255 4.337325 4.334105 10.498453 7.403495 2.516706 2.513681 12.101015 9.543315 0.000000 6.072428 7.631723 7.727898 7.799932 5.484167 6.287362 8.190888 8.273198 6.174287 8.136104 6.299628 8.731441 3.956088 8.775007 9.817975 3.444482 3.445475 9.862379 10.802861 2.183881 2.181524 10.830769 1.095759 6.100612 6.246449 8.087649 9.282558 9.354097 8.245384 5.996342 6.001956 9.229532 7.984685 8.122419 10.040368 4.337628 4.332323 10.087033 11.677004 2.516982 2.515514 11.720122 0.000000 C20H20N2O 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 0 284.2267999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,8,9,10,12,13,11,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,23.1/rA:43O1NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s2s5;s2s3;s1s3s5;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4735506 0.1789601 0.1484109 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 14198 LenP2D= 45841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.90D-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= 264 264 264 264 265 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -957.217411864102 -957.224996373566 -0.007584509464 -957.418088010781 -0.193091637215 -957.485076263716 -0.066988252935 -957.541073865759 -0.055997602043 -957.542661268359 -0.001587402600 -957.543004432682 -0.000343164324 -957.543070790865 -0.000066358183 -957.543073169532 -0.000002378667 -957.543589587555 -0.000516418023 -957.543590977050 -0.000001389496 -957.543590719448 0.000000257603 -957.543591202935 -0.000000483487 -957.543591214850 -0.000000011915 -957.543591217435 -0.000000002586 -957.543591217989 -0.000000000554 -957.543591218028 -0.000000000039 -957.543591217995 0.000000000033 -957.543591218 18 9.526627296819e+02 -6.037935097524e+03 2.221660239194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442089. IVT= 241564 IEndB= 241564 NGot= 4160749568 MDV= 3491258600 LenX= 3491258600 LenY= 3491185259 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213216. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 4.58D+02 7.35D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.16D+02 1.52D+00. 129 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 3.20D-01 4.59D-02. 129 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.06D-04 6.20D-04. 90 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 2.61D-08 1.83D-05. 8 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 3.20D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.40D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 617 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.181 -5.179 216.013 7.079 8.047 153.237 485.042 -25.495 415.179 11.402 34.107 308.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3903.500S Wed May 3 07:04:28 2017 -18.75924 -14.01436 -14.00735 -10.00643 -9.96175 -9.94259 -9.93927 -9.93618 -9.93573 -9.93284 -9.92655 -9.91722 -9.91571 -9.91519 -9.91516 -9.91432 -9.91418 -9.91406 -9.90526 -9.90489 -9.90440 -9.90338 -9.90115 -0.96543 -0.89992 -0.81990 -0.79199 -0.78175 -0.75325 -0.73438 -0.68447 -0.67679 -0.67309 -0.66763 -0.64181 -0.62443 -0.58721 -0.58277 -0.56211 -0.54876 -0.54330 -0.53052 -0.51906 -0.48539 -0.47106 -0.46089 -0.44178 -0.43759 -0.43425 -0.42641 -0.42216 -0.41531 -0.40783 -0.40601 -0.39477 -0.38521 -0.38200 -0.37958 -0.37324 -0.36980 -0.35107 -0.34713 -0.34042 -0.33530 -0.33350 -0.33072 -0.32576 -0.32244 -0.31858 -0.31504 -0.30965 -0.30237 -0.29512 -0.28694 -0.23570 -0.23383 -0.22609 -0.22277 -0.21387 -0.20472 -0.17489 -0.07022 -0.04886 -0.04621 -0.03832 -0.03494 0.05630 0.06894 0.07597 0.08200 0.08427 0.08947 0.09705 0.09751 0.10096 0.10627 0.11425 0.11644 0.12125 0.12483 0.12661 0.13177 0.13489 0.13731 0.13995 0.14724 0.15112 0.16491 0.16758 0.16908 0.17353 0.18047 0.18479 0.19203 0.19622 0.20013 0.20488 0.21026 0.21534 0.21970 0.22445 0.23042 0.23460 0.23964 0.24391 0.26175 0.26313 0.27280 0.27408 0.28047 0.28395 0.28661 0.29938 0.30429 0.30778 0.31048 0.31656 0.32014 0.32324 0.32415 0.33144 0.34001 0.34246 0.35072 0.35697 0.36140 0.36298 0.36618 0.36968 0.38084 0.38837 0.38943 0.39325 0.39914 0.40143 0.40573 0.40952 0.41432 0.41655 0.42529 0.43245 0.43628 0.44446 0.45258 0.46635 0.47396 0.47473 0.48714 0.49195 0.49704 0.50081 0.50764 0.52027 0.53082 0.53929 0.55709 0.55872 0.57363 0.58520 0.59527 0.60425 0.60965 0.62076 0.62366 0.63707 0.64024 0.64689 0.65038 0.66900 0.67879 0.68752 0.70683 0.72012 0.73339 0.76567 0.78668 0.81796 0.83351 0.84998 0.85657 0.86220 0.87763 0.89841 0.90212 0.91111 0.92003 0.92638 0.93161 0.93722 0.94221 0.95821 0.96194 0.97702 0.98448 0.99654 1.00929 1.03695 1.03892 1.04429 1.05155 1.06040 1.10789 1.12212 1.13864 1.14755 1.15459 1.16698 1.18073 1.19100 1.19678 1.22593 1.23173 1.25660 1.26183 1.31192 1.31538 1.32898 1.35564 1.38782 1.41335 1.46088 1.48936 1.50963 1.51625 1.60570 1.66870 1.75909 22.29714 22.39353 22.49738 22.53403 22.54887 22.55458 22.56341 22.56885 22.60087 22.60589 22.64838 22.65063 22.65779 22.67754 22.68335 22.70004 22.74591 22.76954 22.77754 22.79199 31.53012 31.58612 41.55966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.146613 0.050023 -0.041639 0.237221 0.112980 -0.624647 -0.567660 -0.592886 -0.562663 -0.515355 0.048619 0.414985 0.411709 -0.390695 -0.415130 -0.344662 -0.414734 -0.262554 -0.243157 -0.267327 -0.252807 -0.240462 -0.239390 0.225030 0.260304 0.246352 0.250574 0.234156 0.258143 0.265842 0.255153 0.259864 0.266288 0.224442 0.248130 0.241570 0.248025 0.226791 0.226997 0.225514 0.223294 0.231755 0.228622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C C C C C C C C C C C -0.146613 0.050023 -0.041639 0.237221 0.112980 -0.139313 -0.070734 -0.100586 -0.041668 0.010797 0.048619 0.414985 0.411709 -0.166254 -0.167000 -0.103092 -0.166710 -0.035763 -0.016160 -0.041814 -0.029513 -0.008707 -0.010769 0.00000 -1.15870179e+00 8.60559285e-01 8.96082511e-01 2.90181143e+02 -5.17943760e+00 2.16013033e+02 7.07869914e+00 8.04701878e+00 1.53236709e+02 -13.4972 -0.0004 -0.0003 0.0005 4.9140 15.2473 38.8748 50.9411 58.0887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7946 50.9160 58.0758 68.3235 87.3078 127.2888 148.3536 232.4057 251.7563 260.3972 274.0407 281.2269 310.3254 325.1189 381.5253 391.7315 399.8335 405.3657 406.1687 426.5584 451.2602 485.3165 506.2108 526.6388 537.9548 588.7106 613.4413 616.4796 620.0313 626.4833 650.8161 703.5797 705.1064 710.1055 743.6414 751.4960 770.2648 786.8891 817.9477 831.7526 846.6979 850.1723 854.5995 873.5775 907.3837 908.8971 917.8865 933.7489 954.7216 969.7811 972.2788 974.8253 983.9406 989.9039 990.9497 994.5810 995.9754 1011.9361 1025.2286 1028.7439 1033.3364 1040.5541 1050.7173 1070.7811 1086.9346 1096.8205 1122.2032 1173.8025 1174.5203 1177.7172 1179.9992 1197.5452 1202.1195 1210.1524 1215.7693 1244.0896 1280.4705 1286.0970 1290.3995 1304.2414 1315.8239 1321.7225 1324.1776 1329.0645 1329.4728 1333.1933 1353.9736 1376.6239 1378.9081 1433.5502 1434.5286 1443.9184 1451.0619 1460.9709 1463.8509 1478.6857 1486.4686 1489.0108 1587.1536 1588.5602 1612.3823 1613.0921 1632.0635 2975.1910 2986.3856 2995.0830 3004.4812 3026.7762 3037.5777 3052.1057 3061.6530 3078.3625 3102.1336 3116.4941 3123.2098 3126.8210 3133.3214 3139.6513 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