Gaussian 09 GINC-KIMIK2023 CBGUSER 000273412 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.1849999999998 0 1 AuxInfo=1/0/N:24,19,14,21,12,18,10,23,15,13,22,20,9,11,16,17,8,7,1,2,4,3,6,5/CRV:2.3,4.3,6.3,9.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:43OO1OO1OONCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s8;s9;s1s10;s12s13;s8;s2s7s11;s3s4s11;s15;s15;s5s18;s19;s6s20s21;s5s6;s3;s9;s10;s10;s11;s12;s12;s13;s14;s14;s7;s18;s19;s1;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31718.inp" -scrdir="/scratch/" chk=000273412.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273412 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 18 18 19 19 20 21 21 23 23 24 24 24 13 37 16 17 24 17 20 23 22 23 9 16 34 9 10 11 15 12 25 13 26 27 16 17 28 14 29 30 14 31 32 33 18 19 20 35 21 36 22 22 38 39 40 41 42 43 1.441 0.9744 1.2078 1.3787 1.4541 1.2053 1.3877 1.4668 1.3875 1.4666 1.4873 1.3947 1.0105 1.5843 1.5403 1.5719 1.5229 1.5334 1.127 1.5322 1.1081 1.1169 1.5402 1.5073 1.128 1.5245 1.109 1.1152 1.5334 1.1126 1.1078 1.1092 1.4216 1.3969 1.3746 1.0908 1.4146 1.0948 1.4276 1.3748 1.0864 1.098 1.0979 1.0946 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 20 22 9 9 16 9 9 9 10 10 11 7 7 7 8 8 12 8 8 8 13 13 26 8 8 8 16 16 17 9 9 9 14 14 29 1 1 1 10 10 14 12 12 12 13 13 32 8 8 18 2 2 7 3 3 4 15 15 20 15 15 21 5 5 18 19 19 22 6 6 20 5 5 5 6 6 39 3 3 3 41 41 42 1 3 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 37 24 23 23 16 34 34 10 11 15 11 15 15 8 12 25 12 25 25 13 26 27 26 27 27 16 17 28 17 28 28 14 29 30 29 30 30 10 14 31 14 31 31 13 32 33 32 33 33 18 19 19 7 11 11 4 11 11 20 35 35 21 36 36 18 22 22 22 38 38 20 21 21 6 39 40 39 40 40 41 42 43 42 43 43 111.6294 116.8818 106.081 105.9761 113.3143 121.5461 123.6437 112.651 100.907 111.3303 110.0079 109.1784 112.6139 104.049 112.6993 107.0689 116.5259 107.9868 108.0505 113.5182 109.7974 110.087 110.4303 108.1316 104.4766 105.1341 115.2244 109.1566 111.3438 106.9723 108.6734 113.8798 109.9472 108.2019 109.8658 109.3956 105.1714 110.4907 103.8442 106.8855 111.1085 111.8291 112.3016 109.7747 111.2461 111.3654 109.7859 109.4778 105.0902 119.6776 119.9902 120.2878 124.8821 128.1434 106.8724 122.2115 107.1982 130.5689 116.6958 122.8093 120.4949 122.9325 120.2163 116.85 127.6896 109.8403 122.4699 116.1444 121.5074 122.348 110.0404 128.4946 121.4648 108.0619 107.8702 107.8564 107.8838 107.8873 116.99 110.2483 102.6079 108.6921 112.185 110.8721 111.8906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 24 24 17 17 17 23 23 20 20 20 23 23 22 22 22 16 16 16 34 34 34 9 9 34 34 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 9 9 10 10 11 11 7 7 7 8 8 8 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 28 28 8 8 16 16 28 28 9 9 9 29 29 29 30 30 30 1 1 1 10 10 10 31 31 31 8 8 19 19 8 8 18 18 15 15 35 35 15 15 36 36 5 5 18 18 19 19 38 38 1 1 1 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 17 17 24 24 24 20 20 23 23 23 22 22 23 23 23 9 9 9 9 9 9 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 14 31 4 11 41 42 43 18 22 6 39 40 20 21 5 39 40 8 12 25 8 12 25 2 11 2 11 7 12 25 7 12 25 7 12 25 13 26 27 13 26 27 13 26 27 16 17 28 16 17 28 16 17 28 18 19 18 19 18 19 14 29 30 14 29 30 14 29 30 1 14 31 1 14 31 1 14 31 2 7 2 7 2 7 3 4 3 4 3 4 13 32 33 13 32 33 13 32 33 12 32 33 12 32 33 12 32 33 20 35 20 35 21 36 21 36 5 22 5 22 22 38 22 38 6 21 6 21 6 20 6 20 40.5813 159.7943 -81.3077 4.4972 -177.02 -50.4586 -170.1233 71.2568 179.9442 -0.1697 0.1292 -116.2637 116.5189 -0.0647 179.7534 -0.0393 116.3447 -116.409 -16.73 -143.8653 97.4635 149.7949 22.6597 -96.0115 -179.4949 -2.9163 14.3056 -169.1158 -89.1833 35.532 157.2784 28.0735 152.7888 -85.4648 147.7853 -87.4994 34.247 -43.1953 -167.3383 78.1718 -154.9203 80.9368 -33.5531 81.0301 -43.1129 -157.6028 -30.1066 -153.076 84.3547 89.0736 -33.8958 -156.4651 -148.8936 88.137 -34.4323 -142.8192 39.5975 92.1826 -85.4007 -30.3178 152.0989 78.6226 -45.1586 -159.515 -41.5683 -165.3495 80.2941 -163.2811 72.9377 -41.4187 172.3704 57.657 -68.701 -63.8306 -178.544 55.098 49.9153 -64.7981 168.8439 -161.9544 21.6145 -36.527 147.0419 82.0714 -94.3597 -120.2767 58.0334 120.1239 -61.566 2.5505 -179.1394 53.6049 175.3226 -67.8031 177.4302 -60.8522 56.0221 -67.5952 54.1225 170.9968 179.521 56.934 -57.9449 -61.6893 175.7238 60.8448 64.4072 -58.1797 -173.0587 -178.3 1.7778 -0.7241 179.3538 178.3857 -1.2118 0.8173 -178.7801 -179.8941 0.2329 0.0299 -179.843 -0.3549 179.7936 179.2552 -0.5963 0.1526 -179.6805 -179.9543 0.2126 -179.956 -0.1563 -0.1058 179.6938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16653 NPrTT= 85639 LenC2= 14730 LenP2D= 46971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.34D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00266 0.00438 0.00447 0.00549 0.00669 0.00774 0.00901 0.00991 0.01276 0.01556 0.01775 0.01824 0.01971 0.01989 0.02033 0.02047 0.02068 0.02197 0.02220 0.02269 0.02307 0.02622 0.03608 0.03665 0.03934 0.04206 0.04337 0.04689 0.04791 0.04857 0.05171 0.05288 0.05851 0.05887 0.06108 0.06255 0.06857 0.07164 0.07323 0.07754 0.07958 0.08108 0.08467 0.08605 0.08629 0.09869 0.10211 0.10628 0.11158 0.11557 0.11818 0.11925 0.13005 0.14823 0.15762 0.15909 0.15932 0.16012 0.16019 0.16086 0.16120 0.16306 0.16812 0.17120 0.19041 0.21004 0.22456 0.23289 0.23804 0.24050 0.24319 0.24628 0.25009 0.25216 0.26095 0.26401 0.26997 0.27241 0.27715 0.28742 0.29135 0.29305 0.29881 0.30858 0.30949 0.31313 0.31837 0.32116 0.32412 0.32602 0.32696 0.32760 0.32846 0.32928 0.33408 0.33776 0.33889 0.33912 0.34051 0.34216 0.34251 0.34374 0.35080 0.35258 0.35484 0.37529 0.38339 0.39130 0.40203 0.41402 0.42419 0.44923 0.45300 0.45370 0.46136 0.47158 0.48515 0.49070 0.52204 0.53298 0.89505 1.00543 RFO step: Lambda=-8.69033348D-09. 1 2 3 0.00089933 0.00000102 0.00000000 0.00000090 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.78575 1.87331 2.37411 2.62907 2.80392 2.36861 2.67836 2.81192 2.67597 2.81445 2.79788 2.61175 1.92886 2.98680 2.96074 2.98151 2.91171 2.91795 2.10093 2.91139 2.08425 2.08985 2.95705 2.86794 2.09536 2.91544 2.09431 2.09123 2.89499 2.10420 2.08758 2.09102 2.70744 2.68097 2.63132 2.06617 2.69033 2.06503 2.66584 2.63339 2.06498 2.08494 2.08581 2.08424 2.07583 2.08308 1.90028 2.02009 1.84422 1.84095 1.99625 2.15458 2.12650 1.89550 1.73008 1.99868 1.93728 1.94634 1.94529 1.77102 1.97337 1.89253 2.02575 1.90078 1.89414 1.96852 1.91260 1.92066 1.92517 1.88262 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0.00036 0.00022 0.00034 0.00020 -0.00139 -0.00126 -0.00159 -0.00147 -0.00156 -0.00143 -0.00011 -0.00007 -0.00009 -0.00015 -0.00011 -0.00013 -0.00018 -0.00015 -0.00016 0.00016 0.00011 0.00018 0.00009 0.00004 0.00011 0.00013 0.00009 0.00015 0.00018 0.00017 -0.00005 -0.00006 -0.00018 -0.00013 0.00006 0.00012 -0.00020 0.00002 -0.00020 0.00002 -0.00004 0.00002 -0.00009 -0.00003 0.00000 0.00020 -0.00018 0.00001 0.00023 0.00000 0.00017 -0.00006 2.78576 1.87331 2.37408 2.62908 2.80390 2.36862 2.67837 2.81192 2.67595 2.81449 2.79784 2.61180 1.92887 2.98680 2.96076 2.98159 2.91169 2.91794 2.10092 2.91138 2.08423 2.08987 2.95700 2.86790 2.09537 2.91545 2.09432 2.09121 2.89498 2.10421 2.08758 2.09103 2.70745 2.68102 2.63135 2.06616 2.69030 2.06503 2.66584 2.63343 2.06499 2.08496 2.08578 2.08426 2.07583 2.08309 1.90028 2.02009 1.84422 1.84095 1.99626 2.15459 2.12652 1.89545 1.73003 1.99869 1.93726 1.94636 1.94537 1.77105 1.97332 1.89257 2.02580 1.90075 1.89410 1.96855 1.91259 1.92065 1.92520 1.88261 1.85035 1.80454 2.08572 1.89295 1.95759 1.84791 1.86191 1.98198 1.90422 1.88638 1.92702 1.90657 1.85279 1.93280 1.85305 1.91385 1.93189 1.91302 1.91850 1.91673 1.92571 1.94180 1.91794 1.88711 1.87372 2.05903 2.14857 2.07532 2.22102 2.22956 1.83241 2.14504 1.90334 2.23470 2.05853 2.12401 2.10063 2.13875 2.10018 2.04425 2.22026 1.92629 2.13663 2.04312 2.12029 2.11977 1.93245 2.23671 2.11402 1.88073 1.90259 1.90294 1.90164 1.90182 1.97201 1.92358 1.82689 1.91756 1.94322 1.91016 1.94118 0.93705 3.03510 -1.17627 0.08068 -3.04657 -1.06693 3.12505 1.03932 -3.13435 0.01074 -0.01564 -2.07699 2.04610 -0.00838 3.13567 0.01474 2.07670 -2.04772 -0.45822 -2.64015 1.54179 2.79734 0.61541 -1.48583 -3.09177 0.02998 -0.06211 3.05964 -1.36299 0.78337 2.92628 0.66002 2.80638 -1.33390 2.73207 -1.40476 0.73815 -0.90761 -3.05957 1.19549 -2.79189 1.33933 -0.68879 1.31085 -0.84111 -2.86923 -0.65742 -2.84726 1.29880 1.33329 -0.85655 -2.99367 -2.76889 1.32445 -0.81267 -3.13886 -0.02243 0.98315 -2.18360 -1.19276 1.92367 1.22188 -0.93566 -2.94307 -0.81455 -2.97209 1.30369 -2.96095 1.16470 -0.84271 3.12890 1.07857 -1.04048 -1.00935 -3.05968 1.10446 1.00415 -1.04618 3.11796 -2.74668 0.41489 -0.47669 2.68487 1.54754 -1.57408 -2.61315 0.54374 1.55492 -1.57137 -0.46083 2.69606 0.91078 3.02755 -1.17786 3.05583 -1.11058 0.96719 -1.19613 0.92064 2.99842 -3.13835 1.02340 -1.01664 -1.03971 3.12204 1.08200 1.07610 -1.04533 -3.08537 3.11873 -0.01830 0.00121 -3.13582 -3.11829 0.02221 -0.00208 3.13842 -3.13768 0.00003 -0.00058 3.13712 0.00161 -3.13906 -3.13892 0.00359 -0.00153 3.13781 -3.13982 -0.00048 3.13859 -0.00032 -0.00393 3.14035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.009201 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.337448e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 18 18 19 19 20 21 21 23 23 24 24 24 13 37 16 17 24 17 20 23 22 23 9 16 34 9 10 11 15 12 25 13 26 27 16 17 28 14 29 30 14 31 32 33 18 19 20 35 21 36 22 22 38 39 40 41 42 43 1.4742 0.9913 1.2563 1.3912 1.4838 1.2534 1.4173 1.488 1.4161 1.4893 1.4806 1.3821 1.0207 1.5805 1.5668 1.5777 1.5408 1.5441 1.1118 1.5406 1.1029 1.1059 1.5648 1.5176 1.1088 1.5428 1.1083 1.1066 1.532 1.1135 1.1047 1.1065 1.4327 1.4187 1.3924 1.0934 1.4237 1.0928 1.4107 1.3935 1.0927 1.1033 1.1038 1.1029 1.0985 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 17 20 22 9 9 16 9 9 9 10 10 11 7 7 7 8 8 12 8 8 8 13 13 26 8 8 8 16 16 17 9 9 9 14 14 29 1 1 1 10 10 14 12 12 12 13 13 32 8 8 18 2 2 7 3 3 4 15 15 20 15 15 21 5 5 18 19 19 22 6 6 20 5 5 5 6 6 39 3 3 3 41 41 42 1 3 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 37 24 23 23 16 34 34 10 11 15 11 15 15 8 12 25 12 25 25 13 26 27 26 27 27 16 17 28 17 28 28 14 29 30 29 30 30 10 14 31 14 31 31 13 32 33 32 33 33 18 19 19 7 11 11 4 11 11 20 35 35 21 36 36 18 22 22 22 38 38 20 21 21 6 39 40 39 40 40 41 42 43 42 43 43 108.878 115.7426 105.666 105.4785 114.3766 123.4485 121.8396 108.6043 99.1261 114.5157 110.9977 111.5172 111.457 101.472 113.0659 108.4339 116.0669 108.9066 108.5261 112.7881 109.5836 110.0455 110.3044 107.866 106.0194 103.3905 119.4991 108.4661 112.1551 105.8812 106.6813 113.5601 109.1049 108.0789 110.4104 109.2369 106.1594 110.7423 106.176 109.6534 110.6889 109.6074 109.9201 109.8172 110.3348 111.256 109.8903 108.1265 107.3577 117.9685 123.1072 118.9087 127.2556 127.7423 104.991 122.9025 109.0563 128.0354 117.9452 121.694 120.3603 122.5401 120.3346 117.1253 127.2134 110.3679 122.4184 117.0615 121.4833 121.4552 110.7205 128.1532 121.1261 107.7578 109.0101 109.0303 108.9565 108.9669 112.9872 110.2142 104.6737 109.8639 111.3401 109.4452 111.2206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 24 24 17 17 17 23 23 20 20 20 23 23 22 22 22 16 16 16 34 34 34 9 9 34 34 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 9 9 10 10 11 11 7 7 7 8 8 8 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 28 28 8 8 16 16 28 28 9 9 9 29 29 29 30 30 30 1 1 1 10 10 10 31 31 31 8 8 19 19 8 8 18 18 15 15 35 35 15 15 36 36 5 5 18 18 19 19 38 1 1 1 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 13 17 17 24 24 24 20 20 23 23 23 22 22 23 23 23 9 9 9 9 9 9 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 14 31 4 11 41 42 43 18 22 6 39 40 20 21 5 39 40 8 12 25 8 12 25 2 11 2 11 7 12 25 7 12 25 7 12 25 13 26 27 13 26 27 13 26 27 16 17 28 16 17 28 16 17 28 18 19 18 19 18 19 14 29 30 14 29 30 14 29 30 1 14 31 1 14 31 1 14 31 2 7 2 7 2 7 3 4 3 4 3 4 13 32 33 13 32 33 13 32 33 12 32 33 12 32 33 12 32 33 20 35 20 35 21 36 21 36 5 22 5 22 22 38 22 38 6 21 6 21 6 20 6 53.638 173.8503 -67.4451 4.6158 -174.5689 -61.0429 179.1369 59.636 -179.5568 0.6551 -0.9587 -119.0652 117.1713 -0.5191 179.6338 0.9069 119.0479 -117.2639 -26.2547 -151.2673 88.3376 160.2961 35.2835 -85.1116 -177.1352 1.7194 -3.5687 175.2859 -78.096 44.8822 167.6636 37.8173 160.7955 -76.4231 156.5331 -80.4887 42.2927 -52.0007 -175.2963 68.4976 -159.967 76.7375 -39.4687 75.1084 -48.1871 -164.3933 -37.6666 -163.1224 74.423 76.3976 -49.0582 -171.5128 -158.644 75.9003 -46.5543 -179.8402 -1.2955 56.3311 -125.1242 -68.3368 110.2079 70.0039 -53.6156 -168.6335 -46.6729 -170.2923 74.6897 -169.6537 66.7269 -48.2911 179.2793 61.7985 -59.6105 -57.8264 -175.3072 63.2838 57.5409 -59.94 178.6511 -157.3833 23.7696 -27.3335 153.8194 88.6476 -90.1995 -149.6431 31.226 89.182 -89.9489 -26.3143 154.5548 52.19 173.4702 -67.4811 175.0945 -63.6253 55.4234 -68.5228 52.7573 171.806 -179.823 58.6304 -58.2591 -59.5759 178.8774 61.9879 61.6483 -59.8983 -176.7878 178.6796 -1.0588 0.0721 -179.6662 -178.6546 1.2797 -0.1229 179.8114 -179.7641 0.0006 -0.0221 179.7426 0.0946 -179.8559 -179.8417 0.2078 -0.0878 179.7718 -179.8879 -0.0283 179.8147 -0.0182 -0.2348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.1849999999998 AuxInfo=1/0/N:24,19,14,21,12,18,10,23,15,13,22,20,9,11,16,17,8,7,1,2,4,3,6,5/CRV:2.3,4.3,6.3,9.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:43OO1OO1OONCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s8;s9;s1s10;s12s13;s8;s2s7s11;s3s4s11;s15;s15;s5s18;s19;s6s20s21;s5s6;s3;s9;s10;s10;s11;s12;s12;s13;s14;s14;s7;s18;s19;s1;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.079252 0.000000 6.308322 3.726760 0.000000 4.647815 3.403472 2.263840 0.000000 7.509931 7.620168 4.754542 6.076263 0.000000 7.715601 8.823507 6.647394 7.612623 2.374106 0.000000 4.901779 2.308841 4.602406 4.157215 7.111245 7.710885 0.000000 3.824284 3.635622 3.510923 3.201547 5.019509 5.672570 2.422029 0.000000 4.278057 3.564343 4.717179 4.387912 6.179301 6.462647 1.487309 1.584329 0.000000 2.443373 4.225066 4.025270 2.848831 5.678744 6.323959 3.238538 1.540273 2.600411 0.000000 4.928544 2.475728 2.324116 2.467351 5.255451 6.425392 2.358895 1.571926 2.433827 2.549552 0.000000 3.709622 4.729081 6.062513 5.357011 7.098557 6.981058 2.514664 2.651665 1.533390 2.986917 3.823447 0.000000 1.440993 5.309777 5.546237 4.286546 6.529296 6.667027 3.833175 2.569780 2.957094 1.532250 3.892090 2.501478 0.000000 2.342082 5.070905 6.263618 5.038331 7.561034 7.557424 3.239463 3.027313 2.562831 2.528153 4.224922 1.524515 1.533434 0.000000 4.520776 4.926566 3.849353 4.124888 3.714547 4.150734 3.715411 1.522932 2.566072 2.496590 2.575132 3.419772 3.232011 3.949101 0.000000 5.240329 1.207841 3.437625 3.127002 6.742103 7.763808 1.394675 2.471331 2.408138 3.238981 1.540232 3.672929 4.300194 4.120309 3.783932 0.000000 5.088321 2.960797 1.378654 1.205306 5.320716 6.882171 3.621437 2.600460 3.792475 2.862248 1.507301 5.008271 4.385921 5.037874 3.398593 2.516789 0.000000 5.464067 5.380613 3.232272 4.096891 2.479536 3.611516 4.702126 2.546364 3.803300 3.353618 2.924484 4.815787 4.351768 5.258554 1.421563 4.395612 3.280497 0.000000 4.713198 5.997950 5.238891 5.415398 4.115943 3.706693 4.369659 2.529307 2.952276 3.276488 3.828383 3.279034 3.386235 3.945972 1.396897 4.803917 4.765615 2.444420 0.000000 6.354194 6.706349 4.353606 5.376296 1.387739 2.306716 5.917283 3.782770 4.875411 4.510775 4.274201 5.725693 5.270398 6.224869 2.380403 5.715024 4.599263 1.374650 2.743775 0.000000 5.783694 7.270196 6.048461 6.495389 3.603465 2.487935 5.724678 3.853426 4.323484 4.527930 5.004759 4.585946 4.579445 5.234566 2.470026 6.099099 5.813285 2.883240 1.414612 2.444790 0.000000 6.500251 7.542502 5.651043 6.445980 2.304073 1.387521 6.354028 4.302656 5.092590 5.000353 5.147222 5.639026 5.372960 6.222625 2.780500 6.448769 5.710851 2.456608 2.367481 1.427625 1.374765 0.000000 8.296462 8.891521 6.205191 7.440377 1.466798 1.466607 8.143004 6.054294 7.058427 6.698045 6.502443 7.799431 7.311486 8.316487 4.603918 7.944675 6.702894 3.629948 4.582369 2.281443 3.631245 2.279547 0.000000 7.056531 4.744711 1.454095 2.694422 5.323599 7.446054 5.914202 4.796364 6.084666 5.005880 3.693883 7.356572 6.521052 7.376173 5.078645 4.674540 2.414111 4.283288 6.452621 5.220982 7.154584 6.599610 6.784617 0.000000 5.258272 4.063760 5.004910 5.142104 5.916387 6.037157 2.113314 2.209716 1.126962 3.515473 2.870824 2.166156 3.866042 3.493014 2.613261 2.962563 4.343737 3.754684 2.776610 4.639654 3.969190 4.733697 6.683509 6.439548 0.000000 2.745392 4.884622 3.789255 2.683180 5.114710 5.939838 4.212875 2.180928 3.546661 1.108089 2.966945 3.994875 2.181969 3.493125 2.608244 3.976712 2.823181 3.045714 3.474907 4.098080 4.495748 4.719558 6.162331 4.552673 4.318589 0.000000 2.605405 3.656955 3.973438 2.300447 6.503405 7.355625 3.120845 2.191224 3.005081 1.116862 2.599908 3.432551 2.158771 2.791929 3.440310 2.905136 2.637029 4.163399 4.329983 5.417239 5.613491 6.037342 7.626831 4.830212 4.038003 1.758975 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1.489345 8.405490 6.131013 7.284626 6.627364 6.683098 7.826548 7.051216 8.161975 4.684880 8.208467 6.594000 3.679967 4.655339 2.315591 3.682270 2.312807 0.000000 7.675661 4.340386 1.483770 2.733045 6.177767 7.842349 5.790257 5.060466 6.154369 5.478326 3.750750 7.552518 7.013814 7.762993 5.438393 4.488687 2.435218 5.017589 6.574421 5.875446 7.278809 6.943190 7.441966 0.000000 5.337440 4.053887 4.907762 5.092864 6.428006 6.367183 2.114029 2.207464 1.111763 3.509876 2.750321 2.170533 3.913713 3.516323 2.747227 2.896969 4.248385 4.133082 2.664203 5.040852 3.997798 4.997210 7.157045 6.373590 0.000000 2.726197 4.662249 4.339282 2.488266 4.755672 6.138209 3.973575 2.197639 3.518990 1.102939 2.967518 3.994740 2.183884 3.486154 2.721451 3.791728 2.979273 2.665066 4.028080 3.931722 5.001739 4.930069 6.062162 5.126137 4.354824 0.000000 2.687110 3.446236 4.408978 2.881176 6.349965 7.507489 2.745867 2.205800 2.860972 1.105902 2.681851 3.330984 2.154535 2.740919 3.508213 2.699340 3.074446 4.003411 4.666252 5.363310 5.921914 6.180175 7.615303 5.340394 3.901402 1.764285 0.000000 5.984775 3.004894 2.366069 3.286238 5.508990 6.160931 2.807761 2.197045 2.722277 3.534219 1.108819 4.243568 4.762419 5.027223 2.702089 2.151206 2.121045 3.367471 3.426418 4.405067 4.504990 4.886310 6.507680 3.843145 2.602100 3.885844 3.751810 0.000000 4.587858 5.063686 6.871986 6.429783 8.082087 7.999799 2.728483 3.579190 2.175484 3.948418 4.527523 1.108261 3.483525 2.191117 4.400871 4.083520 5.922322 5.750084 4.321317 6.708994 5.593144 6.653230 8.816256 8.251875 2.538419 5.015082 4.110157 4.837983 0.000000 4.132690 5.724748 6.671950 6.077048 6.649696 6.398852 3.444020 3.000118 2.160897 3.452082 4.354169 1.106633 2.820524 2.174822 3.238741 4.536483 5.657261 4.536411 2.928933 5.288426 4.063243 5.105996 7.258882 8.027170 2.400695 4.321857 4.075579 4.605196 1.770746 0.000000 2.125359 6.050954 6.343854 4.932287 5.401712 5.887811 4.346648 2.830187 3.293075 2.182844 4.350013 2.772301 1.113497 2.179262 2.912298 4.930122 5.062124 3.494460 3.417929 4.329791 4.320749 4.688802 6.272350 7.393869 4.027174 2.543818 3.081288 5.000298 3.805267 2.621167 0.000000 2.632066 6.211012 7.667133 6.433749 7.844327 8.071738 4.179923 4.074445 3.530000 3.487562 5.397802 2.187479 2.172286 1.104699 4.753910 5.243025 6.413571 5.728158 4.979971 6.661871 6.081042 6.821724 8.656227 8.836739 4.331683 4.328799 3.743798 6.064354 2.558648 2.470761 2.513053 0.000000 2.602646 4.667483 6.547195 5.362335 7.952893 8.536852 2.954172 3.451947 2.916884 2.760150 4.384840 2.200538 2.150834 1.106522 4.630691 3.883513 5.322110 5.587503 5.215767 6.776017 6.523632 7.182957 8.978923 7.665030 3.938544 3.740269 2.509325 5.197900 2.521409 3.101215 3.080245 1.781603 0.000000 5.196439 2.685005 5.300001 5.227104 8.377406 8.810541 1.020708 3.341630 2.213572 3.798644 3.325098 2.789438 4.233262 3.389673 4.705992 2.107225 4.569416 5.874376 5.160904 7.096057 6.572333 7.399335 9.375342 6.595070 2.723855 4.813764 3.391547 3.728740 2.596666 3.796325 4.963360 4.264203 2.966962 0.000000 4.721574 5.425572 3.687233 2.564890 2.808361 4.485941 4.997431 2.763596 4.320544 2.896392 3.113796 5.153265 3.942744 5.166035 2.212273 4.547915 2.773757 1.093371 3.459871 2.161787 3.970594 3.442725 4.201787 4.357845 4.698643 2.181508 3.656028 3.524741 6.199928 5.168906 3.776709 5.991290 5.621916 5.993832 0.000000 5.545078 5.834725 5.775760 5.756606 5.265716 4.663352 3.986346 2.833706 2.587716 4.020815 3.857914 2.912518 4.094668 4.093367 2.184684 4.610704 5.087941 3.452677 1.092769 3.863698 2.153969 3.381161 5.678660 7.146199 2.042760 4.573207 4.842478 3.611972 3.553396 2.284540 3.636508 4.631382 4.924625 4.657603 4.377982 0.000000 0.991313 6.341090 6.695968 4.651588 6.300687 7.493536 5.313107 4.091633 4.845268 2.613677 5.161064 4.518454 2.025212 3.274867 4.578349 5.547495 5.312355 4.636344 5.534979 5.609879 6.409315 6.414303 7.440000 7.381846 5.827635 2.434496 2.898430 6.116652 5.415154 4.792762 2.435402 3.569410 3.487876 5.847561 4.309562 5.893039 0.000000 7.148100 7.991723 7.069597 7.132998 4.495203 2.844345 6.398451 4.802777 5.019108 5.836857 5.709847 5.249660 5.855502 6.199888 3.483011 6.803474 6.576701 3.970323 2.201319 3.439586 1.092741 2.173767 4.231031 8.239443 4.461817 6.013060 6.829235 5.295451 5.911543 4.393360 5.045189 6.549371 7.155367 7.130123 5.063304 2.492912 7.269570 0.000000 8.812648 9.598961 7.085526 7.036216 2.121548 2.122030 8.994915 6.790298 7.951334 7.396016 7.133873 8.630434 7.959015 9.047797 5.376150 8.683999 6.938756 4.353390 5.347461 3.050734 4.356205 3.047569 1.103303 7.453871 7.742965 6.817046 8.330554 6.843479 9.593242 8.099525 7.239846 9.603768 9.823253 9.979282 4.797217 6.350265 8.367319 4.829480 0.000000 8.009467 9.982468 7.830563 7.253119 2.122149 2.122505 9.103898 6.778991 7.938085 7.081892 7.470825 8.318865 7.337229 8.512508 5.357411 8.970698 7.362272 4.337182 5.329649 3.037648 4.341149 3.035166 1.103761 8.273011 7.892738 6.459071 8.093946 7.400400 9.331468 7.702287 6.487493 8.901124 9.364872 10.057586 4.784008 6.332615 7.518875 4.815790 1.840303 0.000000 7.609722 5.168557 2.132828 2.702253 5.449050 7.307727 6.344751 5.216285 6.500808 5.522605 4.145457 7.821326 7.013901 7.947582 5.354568 5.133448 2.735380 4.655279 6.519192 5.364507 7.067566 6.532988 6.732734 1.102932 6.745865 4.971211 5.534344 4.281418 8.626583 8.192057 7.280300 8.978611 7.950895 7.223230 3.904491 7.232354 7.191989 8.064485 6.715505 7.506369 0.000000 8.688805 4.827175 2.057666 3.796606 6.764430 8.277634 6.389807 5.823294 6.792952 6.416155 4.422851 8.260170 7.947223 8.610779 6.129663 5.078185 3.310899 5.759919 7.132401 6.494849 7.764505 7.451801 7.911784 1.098484 6.867228 6.130775 6.288621 4.276067 8.893403 8.714613 8.297868 9.696123 8.517267 7.149860 5.219262 7.661529 8.431563 8.656453 7.791212 8.809076 1.817940 0.000000 7.576181 4.142158 2.127952 2.735006 6.937899 8.703017 5.857333 5.378720 6.415592 5.551182 4.074077 7.746005 7.078615 7.795226 5.991283 4.513837 2.719574 5.631712 7.217143 6.617069 8.038493 7.744748 8.278017 1.102318 6.779594 5.214681 5.210252 4.389275 8.406415 8.338358 7.598243 8.867269 7.553087 6.571470 4.861767 7.734583 7.281947 9.025506 8.362579 9.044342 1.800290 1.816136 0.000000 0.2970095 0.1883657 0.1448436 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= 269 269 270 270 270 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 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 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= 16653 NPrTT= 85639 LenC2= 14638 LenP2D= 46516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.05D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 271 271 271 271 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1163.38760230456 -1163.30120498983 0.086397314726 -1163.68010799390 -0.378903004071 -1163.63505903331 0.045048960591 -1163.79147738194 -0.156418348629 -1163.81990423135 -0.028426849414 -1163.82073856765 -0.000834336294 -1163.82098981824 -0.000251250592 -1163.82101383987 -0.000024021635 -1163.82101735590 -0.000003516022 -1163.82087439574 0.000142960162 -1163.82087501748 -0.000000621746 -1163.82087483368 0.000000183798 -1163.82087515464 -0.000000320958 -1163.82087516700 -0.000000012355 -1163.82087516800 -0.000000001004 -1163.82087516824 -0.000000000240 -1163.82087516825 -0.000000000014 -1163.82087517 18 1.159570108032e+03 -7.122443288093e+03 2.598203997031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76058372e+00 2.01884419e-01 3.92855837e-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 8 8 8 8 8 7 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 0.013820394 0.015663227 -0.010914990 0.054125193 -0.051038490 -0.012790206 -0.008352510 -0.010303186 0.012399073 0.035182598 0.022500571 -0.053857451 -0.002020218 -0.015109631 -0.008252989 -0.014818214 0.007666817 0.005614129 -0.020956265 0.005420098 -0.017617361 0.001472386 -0.006783299 0.008870642 -0.000234098 -0.008606338 0.014672531 0.012231045 0.003801904 -0.006928074 -0.008197320 0.001275680 0.011403981 -0.001940296 0.008815798 0.010505545 0.001940222 0.001986371 0.001507772 0.000266594 0.003828880 -0.000649571 0.007642832 -0.005870377 -0.001959578 -0.036404584 0.049112302 0.019984547 -0.026794469 -0.018334937 0.049583600 0.005691709 -0.002625536 -0.002953382 -0.001658137 0.014046375 0.007397545 -0.005336138 0.018763797 0.010147155 0.003199888 0.006321805 0.003074817 0.011093223 -0.014376389 -0.008897112 -0.006008375 -0.002800719 -0.000882560 -0.004511328 -0.006118462 -0.000258650 0.002314594 0.003041450 -0.008844196 -0.001805426 0.000578300 0.001591149 -0.004044724 0.005749871 0.003689122 0.007518564 0.006816898 -0.009493908 -0.000362117 -0.001857871 0.000952937 0.008241437 -0.000787784 -0.000562216 0.000716523 -0.003679567 0.006765045 -0.002770063 -0.001413695 0.000396489 -0.003071868 -0.002716198 -0.002277078 0.008660611 -0.001324005 0.005167176 0.000145246 -0.000658184 0.001339813 -0.003633659 -0.003863354 -0.000959688 -0.006625423 -0.006166312 -0.011106289 -0.002307616 0.002917948 0.001803784 -0.007046381 -0.002751666 -0.001917380 -0.006907263 -0.003644838 -0.000309335 -0.000639736 0.000600354 -0.006119311 -0.000882736 -0.004646982 -0.005097644 0.003065906 -0.003430625 -0.004217882 0.054125193 0.013608488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1163.84461420509 -1163.84462565466 -0.000011449573 -1163.84462566861 -0.000000013950 -1163.84462570282 -0.000000034211 -1163.84462573147 -0.000000028642 -1163.84462573602 -0.000000004555 -1163.84462573613 -0.000000000112 -1163.84462573616 -0.000000000024 -1163.84462574 8 1.158470555441e+03 -7.063120876041e+03 2.569340316764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819996 -18.819485 -18.811514 -18.765991 -18.754698 -18.742594 -14.034029 -10.036035 -10.026074 -10.011226 -9.979565 -9.979029 -9.962319 -9.949961 -9.949946 -9.948719 -9.937269 -9.932260 -9.925641 -9.920244 -9.920170 -9.916148 -9.897548 -9.896937 -1.037193 -1.013903 -0.956224 -0.954216 -0.935233 -0.922399 -0.875127 -0.802447 -0.763823 -0.737324 -0.706214 -0.698690 -0.679272 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0.301031 0.310298 0.319230 0.319572 0.323189 0.334840 0.337227 0.346758 0.352817 0.357223 0.365735 0.374088 0.381322 0.390618 0.393874 0.395958 0.403239 0.406878 0.414668 0.423316 0.426722 0.431830 0.436944 0.443320 0.453067 0.461592 0.469086 0.476455 0.490484 0.495434 0.502957 0.513080 0.516351 0.529455 0.533112 0.541741 0.553398 0.582502 0.592004 0.595165 0.602479 0.604347 0.628377 0.638148 0.644819 0.670940 0.687124 0.696278 0.710080 0.712865 0.739798 0.751275 0.761236 0.766135 0.773590 0.786939 0.801865 0.810654 0.814877 0.817912 0.825283 0.839703 0.842902 0.851649 0.864650 0.871323 0.879980 0.903160 0.915363 0.928230 0.934943 0.948317 0.956593 0.971044 0.984827 0.999813 1.010836 1.022910 1.033286 1.040202 1.050705 1.070274 1.071122 1.085709 1.090500 1.096724 1.106779 1.120998 1.137687 1.153362 1.160421 1.166974 1.175118 1.216226 1.229276 1.236017 1.262686 1.282437 1.301931 1.359516 1.400735 1.416205 1.459971 1.474663 1.501143 1.539755 1.665220 1.724972 1.746936 1.751102 1.770313 1.776032 22.298211 22.415411 22.448408 22.491376 22.506761 22.513054 22.553803 22.564277 22.599950 22.606395 22.647410 22.668530 22.688452 22.694158 22.717513 22.736193 22.789842 31.508804 41.511239 41.522887 41.535786 41.542881 41.549180 41.573598 29.116379 29.116347 29.115575 29.116602 29.118087 29.117314 22.044466 15.956028 15.959668 15.956923 15.953034 15.953683 15.958481 15.958248 15.958300 15.959786 15.953874 15.955008 15.954754 15.954503 15.953211 15.956944 15.956592 15.954927 2.307951 2.486939 2.463159 2.815752 2.824162 2.512302 1.966136 1.555900 1.597971 1.469900 1.699428 1.669671 1.569062 1.666558 1.629422 1.791870 1.479918 1.659411 1.568368 1.672325 1.670908 1.416453 1.832406 1.572207 1.418143 1.188465 1.215915 1.504054 1.553122 1.507854 1.440942 1.288382 1.863449 1.404886 1.367231 1.405856 1.482954 1.562490 1.467448 1.524197 1.365944 1.490749 1.528024 1.798634 1.534623 1.448942 1.585730 1.664965 2.432934 2.096289 1.549109 1.881363 1.822685 1.317826 1.677989 1.452718 1.873556 2.286434 2.375367 1.507257 2.017776 2.177029 2.296852 1.960184 2.029554 1.807731 1.742319 2.101676 2.141142 1.978989 2.208672 1.626513 1.598181 1.581336 1.610687 1.672557 1.436532 1.511975 1.292751 1.371599 1.717044 1.526967 1.286324 1.538596 1.281929 1.398325 1.513362 1.819563 1.564021 1.816113 1.411742 1.327346 1.663529 1.424019 1.559073 1.722102 1.772694 1.754723 1.618253 1.659654 1.583377 1.527336 1.475407 1.908089 1.208969 1.648926 1.698868 1.393371 1.463536 1.725542 1.526515 1.858820 1.783736 2.077542 1.633861 1.997015 1.750816 1.851697 1.888743 1.804851 1.711452 1.766988 1.568502 1.715403 1.873864 2.039696 1.845757 1.885652 1.840019 1.840623 2.030880 1.791289 1.778034 2.224164 1.986356 2.308605 2.210137 2.131215 2.087631 2.233739 2.045891 2.078759 2.294643 1.989523 2.004935 2.319512 2.011089 2.215966 2.466465 2.658419 2.087110 2.239645 2.034169 2.115918 2.276684 2.261030 2.073987 2.434152 2.182898 2.865730 2.793200 2.383670 2.179396 2.130604 2.440129 2.307541 2.269630 2.571598 2.518607 2.410664 2.293827 2.485141 2.635491 2.403042 2.703144 2.620326 2.590711 2.590735 2.783851 2.802665 2.653146 2.808408 2.823258 2.797943 2.717434 2.808162 2.731060 2.804738 2.971312 2.828446 2.857491 2.789326 2.784626 2.848472 2.904279 2.944280 3.005974 2.777129 2.556725 2.781114 2.664554 2.800199 2.885944 2.712811 2.885082 2.881004 2.804976 2.924078 2.918114 2.747161 2.854321 2.976351 2.997741 2.834038 2.816943 3.112759 2.891952 2.899830 3.100056 3.107297 3.114381 3.367340 3.189349 3.647144 5.115081 5.214829 5.319733 5.493856 5.269501 4.992958 57.407556 57.405054 57.391499 57.410343 57.395276 57.402216 57.406689 57.407975 57.412560 57.401319 57.394720 57.373673 57.399531 57.391939 57.400075 57.404365 57.387815 80.073489 105.847483 105.844744 105.839429 105.844589 105.844448 105.839975 1.158470555441D+03 PT14295.900S 2018-03-13T09:54:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O N 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 -0.442493 -0.184264 -0.272640 -0.180954 -0.251987 -0.246908 -0.392844 0.189628 -0.111185 -0.584492 -0.429294 -0.494370 -0.064972 -0.427773 0.492558 0.097555 0.212548 -0.503664 -0.361830 0.144993 -0.406232 0.152087 -0.219079 -0.507898 0.252552 0.225555 0.271710 0.310792 0.214234 0.214990 0.228208 0.236454 0.222998 0.309498 0.298829 0.207297 0.338203 0.257723 0.240266 0.239667 0.240209 0.235297 0.249028 0.00000 -18.74259 -14.03403 -10.03603 -10.02607 -10.01123 -9.97957 -9.97903 -9.96232 -9.94996 -9.94995 -9.94872 -9.93727 -9.93226 -9.92564 -9.92024 -9.92017 -9.91615 -9.89755 -9.89694 -1.03719 -1.01390 -0.95622 -0.95422 -0.93523 -0.92240 -0.87513 -0.80245 -0.76382 -0.73732 -0.70621 -0.69869 -0.67927 -0.67257 -0.64376 -0.62618 -0.58479 -0.58209 -0.57026 -0.56573 -0.54105 -0.51488 -0.50170 -0.48017 -0.47298 -0.46951 -0.46682 -0.45680 -0.45039 -0.44322 -0.44088 -0.43247 -0.41446 -0.41266 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13236 0.85942 0.94520 0.92857 1.22751 1.24069 0.96479 0.44430 0.48174 0.22247 1.13252 0.85917 0.97638 0.84770 1.14893 1.13708 1.09118 0.30516 0.33707 0.38484 1.13242 0.85923 0.95450 0.89731 1.24771 0.99254 1.16984 0.46505 0.16377 0.37291 1.13252 0.85914 0.97456 0.86345 1.02296 1.28648 1.07006 0.38367 0.43389 0.21713 1.13241 0.85925 0.95400 0.90982 0.94324 1.29717 1.16514 0.16188 0.45469 0.38796 1.13241 0.85925 0.95415 0.90895 1.03258 1.28225 1.09064 0.27191 0.43471 0.29524 1.15916 0.83109 0.82188 0.73194 0.97115 1.01881 1.12158 0.15224 0.21022 0.36664 1.17438 0.81378 0.71408 0.64332 0.86666 0.83554 0.86437 -0.03341 -0.01429 -0.00659 1.17437 0.81400 0.72511 0.62245 0.77559 0.88587 0.91886 0.01532 0.04547 0.11848 1.17426 0.81403 0.72053 0.67672 0.93823 0.86447 0.87112 0.24602 0.06100 0.17268 1.17426 0.81387 0.71886 0.67686 0.87493 0.88451 0.89334 0.11029 0.04659 0.15572 1.17426 0.81418 0.71974 0.65784 0.92640 0.84991 0.89407 0.23080 0.07487 0.13539 1.17444 0.81404 0.73796 0.55811 0.92291 0.86148 0.75558 0.18095 0.05645 -0.00788 1.17426 0.81420 0.72486 0.62301 0.90055 0.91751 0.85422 0.16536 0.18377 0.06633 1.17437 0.81385 0.74513 0.46742 0.88926 0.80469 0.89025 -0.13710 0.15109 -0.29213 1.17456 0.81402 0.78800 0.24550 0.88676 0.82121 0.76702 0.12686 0.11137 0.15644 1.17463 0.81378 0.80314 0.26967 0.72632 0.81629 0.89088 0.18439 0.03812 0.05891 1.17427 0.81397 0.74293 0.57095 0.89817 0.82340 0.92869 0.08345 0.23327 0.23688 1.17434 0.81403 0.74473 0.58282 0.91040 0.80924 0.90340 0.08242 0.25011 0.15483 1.17438 0.81384 0.76892 0.35004 0.89837 0.83730 0.82886 -0.03839 0.18132 0.03519 1.17432 0.81412 0.74491 0.54570 0.91043 0.81537 0.90984 0.07521 0.22909 0.14815 1.17437 0.81392 0.77127 0.33308 0.74940 0.87104 0.94536 -0.01835 0.16946 0.02934 1.17463 0.81398 0.77777 0.62076 0.80166 0.97303 0.71594 0.05907 0.18833 0.07809 1.17437 0.81431 0.75218 0.67507 0.97982 0.82253 0.82818 0.19655 0.13935 0.12003 0.51852 0.24314 0.51404 0.23783 0.51032 0.24860 0.50410 0.19528 0.51300 0.27774 0.51352 0.25856 0.51701 0.27444 0.51271 0.25620 0.51067 0.26935 0.48998 0.19835 0.50918 0.20673 0.51973 0.24737 0.48908 0.17622 0.51122 0.23692 0.51441 0.24602 0.51438 0.24677 0.50980 0.25117 0.51290 0.25104 0.50918 0.24019 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 O O O O O N 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 -0.447058 -0.220042 -0.255291 -0.243869 -0.265567 -0.262098 -0.384702 0.142178 -0.095526 -0.539072 -0.349236 -0.477453 -0.054047 -0.424061 0.493171 0.108259 0.223874 -0.505977 -0.426315 0.150177 -0.367140 0.161114 -0.203272 -0.502390 0.238339 0.248130 0.241082 0.300617 0.209260 0.227926 0.208548 0.231094 0.219984 0.311668 0.284088 0.232905 0.334700 0.251859 0.239568 0.238857 0.239032 0.236059 0.250629 0.00000 -1.52208484e+00 2.14174782e-01 9.78119698e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8688 0.5444 2.4861 4.6308 -142.0480 -138.8712 -136.2573 8.9145 12.7784 11.4154 -2.9892 0.1876 2.8016 8.9145 12.7784 11.4154 -101.4471 -121.5953 56.3138 -18.4835 17.3536 7.7062 15.1783 -1.1561 6.6345 29.1548 -5159.3766 -2994.0216 -1345.7925 294.0132 390.6101 -111.3815 4.7537 74.7594 -276.2386 -1546.7584 -1173.4532 -721.7064 -26.9310 57.3265 -59.9799 0 -1163.8446257 7.25E-9 6.005E-6 -2.2223894,0.1394956,2.0828938,6.6277389,9.5004593,8.4870861 C01 [X(C17H19N1O6)] -1.5220848 0.2141748 0.9781197 @ -0.000001395 -0.000000397 0.000000849 -0.000004949 0.000004092 0.000002107 -0.000004683 0.000007888 0.000004771 0.000003280 0.000002327 -0.000011057 0.000001814 0.000010708 -0.000005207 0.000008279 0.000013078 -0.000004163 0.000005213 0.000019062 0.000004947 -0.000000410 0.000017378 0.000004128 -0.000005463 -0.000000766 -0.000004223 0.000000782 -0.000000476 0.000003621 0.000015375 -0.000005377 0.000001056 -0.000003532 0.000001825 0.000004996 -0.000000655 0.000002776 -0.000006578 -0.000003376 -0.000002789 -0.000001391 0.000007657 -0.000011536 0.000003532 -0.000004920 -0.000020602 -0.000006650 0.000002122 -0.000009552 0.000015130 0.000002466 -0.000007566 -0.000003834 -0.000002652 0.000002535 0.000005257 -0.000004593 -0.000010932 -0.000003495 0.000004259 -0.000001876 0.000001991 -0.000018067 -0.000009436 0.000004141 -0.000001932 -0.000008122 -0.000004000 0.000016794 -0.000002762 0.000002399 -0.000002395 0.000004282 -0.000002937 0.000000360 0.000000391 0.000000813 0.000000730 0.000000875 -0.000001730 -0.000000743 0.000007191 -0.000003538 -0.000002090 0.000003909 -0.000000311 0.000001342 0.000001137 0.000000424 -0.000003318 0.000000178 -0.000001746 -0.000004140 0.000001919 -0.000005493 -0.000002586 0.000002315 -0.000002514 0.000000614 0.000006824 0.000002316 -0.000001668 0.000000357 0.000000171 -0.000001691 0.000005530 -0.000003921 -0.000000354 -0.000001234 -0.000003089 -0.000002327 0.000001065 -0.000000386 0.000002360 -0.000010001 0.000002077 -0.000000159 -0.000010469 0.000000794 -0.000002044 -0.000004412 0.000005178 0.000004463 -0.000000414 0.000004007 0.000002232 0.000001077 0.000001557 314.1849999999998 AuxInfo=1/0/N:24,19,14,21,12,18,10,23,15,13,22,20,9,11,16,17,8,7,1,2,4,3,6,5/CRV:2.3,4.3,6.3,9.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:43OO1OO1OONCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s8;s9;s1s10;s12s13;s8;s2s7s11;s3s4s11;s15;s15;s5s18;s19;s6s20s21;s5s6;s3;s9;s10;s10;s11;s12;s12;s13;s14;s14;s7;s18;s19;s1;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000273412 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1849999999998 0 1 AuxInfo=1/0/N:24,19,14,21,12,18,10,23,15,13,22,20,9,11,16,17,8,7,1,2,4,3,6,5/CRV:2.3,4.3,6.3,9.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:43OO1OO1OONCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s8;s9;s1s10;s12s13;s8;s2s7s11;s3s4s11;s15;s15;s5s18;s19;s6s20s21;s5s6;s3;s9;s10;s10;s11;s12;s12;s13;s14;s14;s7;s18;s19;s1;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-554.inp" -scrdir="/scratch/" chk=000273412-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273412 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000068 0.072825 0.015518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.124108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2171.4654093233 278 652 278 88 88 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 0 314.1849999999998 AuxInfo=1/0/N:24,19,14,21,12,18,10,23,15,13,22,20,9,11,16,17,8,7,1,2,4,3,6,5/CRV:2.3,4.3,6.3,9.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:43OO1OO1OONCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s8;s9;s1s10;s12s13;s8;s2s7s11;s3s4s11;s15;s15;s5s18;s19;s6s20s21;s5s6;s3;s9;s10;s10;s11;s12;s12;s13;s14;s14;s7;s18;s19;s1;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.057933 0.000000 6.841715 3.317435 0.000000 4.978230 3.719637 2.324027 0.000000 6.791378 7.997652 5.732274 5.192474 0.000000 7.747309 8.979268 7.091376 6.938451 2.405022 0.000000 4.778098 2.364478 4.453009 4.351172 7.381441 7.898014 0.000000 3.885362 3.666545 3.779831 3.153927 5.063865 5.758763 2.370882 0.000000 4.324101 3.618729 4.755793 4.490408 6.393550 6.651022 1.480576 1.580546 0.000000 2.481014 4.095873 4.467905 2.977582 5.426860 6.468743 3.010212 1.566757 2.555954 0.000000 5.046329 2.536468 2.370139 2.493678 5.530253 6.454845 2.340426 1.577745 2.403840 2.591439 0.000000 3.781598 4.831689 6.207304 5.578731 7.042112 7.095868 2.523449 2.650897 1.544113 2.970122 3.837720 0.000000 1.474154 5.273868 5.980255 4.471714 6.029846 6.743450 3.685594 2.588082 2.959446 1.540643 3.945242 2.515879 0.000000 2.403819 5.150476 6.582966 5.420451 7.243527 7.637638 3.170223 3.068070 2.582418 2.527487 4.317788 1.542786 1.531964 0.000000 4.541014 5.010715 4.241491 3.779334 3.776969 4.222306 3.758268 1.540810 2.625502 2.568987 2.577192 3.412825 3.235912 3.956720 0.000000 5.227809 1.256324 3.215435 3.371518 7.065323 7.896853 1.382080 2.466051 2.406529 3.109219 1.564806 3.713989 4.251847 4.160133 3.835190 0.000000 5.453694 2.987866 1.391242 1.253414 5.277684 6.700981 3.653664 2.674071 3.841819 3.111886 1.517650 5.159598 4.642109 5.341700 3.350046 2.557937 0.000000 4.898229 5.682653 4.128195 3.424900 2.516906 3.649043 4.882259 2.548998 3.941735 3.074120 3.188884 4.711920 3.883798 4.964629 1.432717 4.654067 3.307845 0.000000 5.368612 5.914792 5.308731 5.166485 4.175503 3.764821 4.339987 2.602844 2.982172 3.726148 3.625278 3.484427 3.980239 4.377879 1.418707 4.698347 4.605234 2.455727 0.000000 5.928391 6.976291 5.115876 4.642945 1.417329 2.325703 6.118763 3.820483 5.045850 4.383875 4.449461 5.692595 4.958926 6.031769 2.421018 5.943857 4.525820 1.392432 2.771097 0.000000 6.363709 7.212919 6.145140 6.079279 3.639469 2.526910 5.751918 3.919249 4.403160 4.914222 4.824882 4.789621 5.085326 5.612571 2.492456 6.029904 5.586712 2.877582 1.423658 2.442211 0.000000 6.582021 7.646190 6.033055 5.829867 2.321787 1.416065 6.487917 4.361373 5.239405 5.148348 5.129265 5.733911 5.473545 6.312782 2.821106 6.530423 5.521815 2.456637 2.402889 1.410702 1.393529 0.000000 7.872041 9.197487 6.951001 6.625086 1.488005 1.489345 8.405489 6.131013 7.284626 6.627363 6.683098 7.826547 7.051216 8.161975 4.684880 8.208466 6.594001 3.679967 4.655340 2.315592 3.682270 2.312808 0.000000 7.675660 4.340386 1.483769 2.733044 6.177767 7.842348 5.790257 5.060466 6.154369 5.478325 3.750750 7.552518 7.013813 7.762992 5.438392 4.488686 2.435217 5.017589 6.574421 5.875445 7.278808 6.943189 7.441966 0.000000 5.337440 4.053888 4.907762 5.092865 6.428006 6.367183 2.114029 2.207464 1.111764 3.509876 2.750321 2.170533 3.913713 3.516323 2.747227 2.896969 4.248385 4.133083 2.664203 5.040852 3.997797 4.997210 7.157045 6.373590 0.000000 2.726197 4.662250 4.339282 2.488266 4.755672 6.138209 3.973574 2.197639 3.518989 1.102938 2.967519 3.994740 2.183883 3.486153 2.721450 3.791728 2.979274 2.665066 4.028080 3.931721 5.001738 4.930069 6.062162 5.126137 4.354824 0.000000 2.687109 3.446236 4.408979 2.881177 6.349966 7.507489 2.745868 2.205801 2.860973 1.105902 2.681852 3.330984 2.154534 2.740919 3.508213 2.699341 3.074447 4.003412 4.666252 5.363310 5.921914 6.180175 7.615303 5.340394 3.901403 1.764285 0.000000 5.984775 3.004895 2.366070 3.286238 5.508990 6.160931 2.807761 2.197045 2.722277 3.534218 1.108819 4.243569 4.762419 5.027223 2.702088 2.151206 2.121045 3.367471 3.426418 4.405067 4.504989 4.886309 6.507680 3.843145 2.602100 3.885844 3.751811 0.000000 4.587858 5.063686 6.871986 6.429784 8.082087 7.999798 2.728483 3.579191 2.175483 3.948418 4.527523 1.108262 3.483525 2.191118 4.400871 4.083520 5.922322 5.750085 4.321316 6.708993 5.593144 6.653229 8.816256 8.251875 2.538419 5.015081 4.110158 4.837983 0.000000 4.132691 5.724749 6.671950 6.077049 6.649697 6.398852 3.444020 3.000119 2.160897 3.452082 4.354169 1.106633 2.820524 2.174823 3.238742 4.536483 5.657262 4.536412 2.928934 5.288426 4.063243 5.105996 7.258882 8.027170 2.400694 4.321857 4.075579 4.605196 1.770746 0.000000 2.125359 6.050954 6.343854 4.932287 5.401711 5.887810 4.346648 2.830187 3.293075 2.182845 4.350014 2.772301 1.113498 2.179263 2.912298 4.930122 5.062125 3.494460 3.417929 4.329790 4.320748 4.688802 6.272350 7.393869 4.027174 2.543817 3.081288 5.000298 3.805268 2.621168 0.000000 2.632065 6.211012 7.667133 6.433749 7.844327 8.071738 4.179922 4.074445 3.529999 3.487563 5.397802 2.187479 2.172286 1.104700 4.753910 5.243025 6.413571 5.728158 4.979970 6.661871 6.081041 6.821724 8.656227 8.836738 4.331683 4.328798 3.743798 6.064354 2.558648 2.470761 2.513053 0.000000 2.602646 4.667484 6.547194 5.362335 7.952893 8.536852 2.954172 3.451948 2.916883 2.760150 4.384840 2.200538 2.150834 1.106522 4.630691 3.883513 5.322110 5.587504 5.215767 6.776016 6.523632 7.182957 8.978923 7.665029 3.938544 3.740268 2.509324 5.197900 2.521410 3.101216 3.080245 1.781603 0.000000 5.196438 2.685005 5.300001 5.227105 8.377406 8.810541 1.020708 3.341631 2.213572 3.798644 3.325099 2.789438 4.233262 3.389673 4.705992 2.107226 4.569416 5.874377 5.160905 7.096057 6.572333 7.399335 9.375343 6.595070 2.723856 4.813764 3.391547 3.728741 2.596666 3.796325 4.963361 4.264202 2.966962 0.000000 4.721574 5.425572 3.687233 2.564891 2.808362 4.485941 4.997430 2.763595 4.320544 2.896392 3.113796 5.153264 3.942744 5.166035 2.212273 4.547914 2.773757 1.093371 3.459871 2.161787 3.970594 3.442724 4.201788 4.357844 4.698643 2.181508 3.656028 3.524740 6.199928 5.168907 3.776709 5.991290 5.621916 5.993832 0.000000 5.545078 5.834725 5.775760 5.756606 5.265717 4.663351 3.986346 2.833706 2.587716 4.020815 3.857914 2.912518 4.094669 4.093368 2.184685 4.610704 5.087941 3.452678 1.092769 3.863698 2.153968 3.381161 5.678660 7.146199 2.042760 4.573207 4.842479 3.611972 3.553396 2.284540 3.636508 4.631382 4.924625 4.657603 4.377982 0.000000 0.991313 6.341090 6.695968 4.651588 6.300687 7.493535 5.313107 4.091633 4.845267 2.613677 5.161064 4.518454 2.025212 3.274867 4.578349 5.547494 5.312355 4.636345 5.534979 5.609879 6.409315 6.414303 7.440001 7.381846 5.827635 2.434496 2.898429 6.116652 5.415154 4.792763 2.435402 3.569409 3.487876 5.847560 4.309562 5.893040 0.000000 7.148100 7.991723 7.069598 7.132999 4.495203 2.844344 6.398451 4.802777 5.019108 5.836857 5.709847 5.249660 5.855503 6.199889 3.483011 6.803474 6.576701 3.970323 2.201319 3.439585 1.092742 2.173767 4.231031 8.239443 4.461817 6.013060 6.829235 5.295451 5.911543 4.393361 5.045189 6.549371 7.155367 7.130124 5.063304 2.492913 7.269570 0.000000 8.812648 9.598960 7.085526 7.036216 2.121547 2.122030 8.994915 6.790297 7.951333 7.396015 7.133872 8.630433 7.959015 9.047797 5.376150 8.683998 6.938756 4.353389 5.347461 3.050734 4.356204 3.047569 1.103302 7.453871 7.742964 6.817046 8.330554 6.843478 9.593241 8.099524 7.239845 9.603767 9.823253 9.979282 4.797217 6.350264 8.367318 4.829479 0.000000 8.009466 9.982468 7.830564 7.253120 2.122149 2.122505 9.103898 6.778990 7.938085 7.081891 7.470824 8.318864 7.337229 8.512508 5.357411 8.970697 7.362272 4.337181 5.329648 3.037648 4.341148 3.035166 1.103760 8.273011 7.892738 6.459070 8.093946 7.400400 9.331467 7.702287 6.487492 8.901123 9.364871 10.057586 4.784008 6.332614 7.518875 4.815789 1.840303 0.000000 7.609722 5.168557 2.132828 2.702253 5.449050 7.307727 6.344751 5.216285 6.500809 5.522604 4.145457 7.821326 7.013902 7.947582 5.354568 5.133448 2.735381 4.655279 6.519192 5.364507 7.067565 6.532988 6.732734 1.102933 6.745866 4.971211 5.534344 4.281418 8.626584 8.192057 7.280300 8.978611 7.950895 7.223231 3.904491 7.232354 7.191989 8.064485 6.715505 7.506369 0.000000 8.688805 4.827176 2.057666 3.796606 6.764429 8.277634 6.389807 5.823294 6.792953 6.416154 4.422851 8.260171 7.947223 8.610778 6.129662 5.078185 3.310899 5.759919 7.132401 6.494849 7.764504 7.451800 7.911784 1.098485 6.867229 6.130775 6.288621 4.276068 8.893403 8.714614 8.297868 9.696123 8.517267 7.149861 5.219262 7.661530 8.431563 8.656453 7.791211 8.809076 1.817940 0.000000 7.576181 4.142158 2.127952 2.735006 6.937899 8.703017 5.857333 5.378720 6.415592 5.551181 4.074077 7.746005 7.078614 7.795226 5.991283 4.513837 2.719573 5.631712 7.217144 6.617069 8.038493 7.744748 8.278017 1.102318 6.779595 5.214681 5.210252 4.389275 8.406415 8.338359 7.598242 8.867269 7.553087 6.571470 4.861767 7.734584 7.281946 9.025506 8.362579 9.044342 1.800290 1.816137 0.000000 C17H19NO6 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 0 314.1849999999998 AuxInfo=1/0/N:24,19,14,21,12,18,10,23,15,13,22,20,9,11,16,17,8,7,1,2,4,3,6,5/CRV:2.3,4.3,6.3,9.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:43OO1OO1OONCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s8;s9;s1s10;s12s13;s8;s2s7s11;s3s4s11;s15;s15;s5s18;s19;s6s20s21;s5s6;s3;s9;s10;s10;s11;s12;s12;s13;s14;s14;s7;s18;s19;s1;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970095 0.1883657 0.1448436 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= 85639 LenC2= 14638 LenP2D= 46516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.05D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 268 270 271 271 271 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1163.41606384151 -1163.25379720516 0.162266636351 -1163.67531378082 -0.421516575664 -1163.57631519308 0.098998587735 -1163.79587121223 -0.219556019142 -1163.84361689437 -0.047745682145 -1163.84425314310 -0.000636248725 -1163.84464083942 -0.000387696324 -1163.84469701391 -0.000056174493 -1163.84470407266 -0.000007058748 -1163.84473311045 -0.000029037787 -1163.84473306940 0.000000041052 -1163.84473362790 -0.000000558503 -1163.84473376186 -0.000000133958 -1163.84473380112 -0.000000039259 -1163.84473380228 -0.000000001167 -1163.84473380250 -0.000000000216 -1163.84473380255 -0.000000000054 -1163.84473380257 -0.000000000019 -1163.84473380 19 1.158469976923e+03 -7.063120165150e+03 2.569340045101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873772. 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= 38781 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= 1.67D-14 1.00D-09 XBig12= 3.86D+02 7.48D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.45D+02 3.90D+00. 129 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 7.73D-01 9.07D-02. 129 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 8.56D-04 2.87D-03. 96 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.26D-07 3.78D-05. 11 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.38D-11 4.00D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.60D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 626 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.572 -6.825 198.979 -6.882 18.963 164.552 417.360 -0.090 335.780 -7.244 61.188 332.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5536.100S 2018-03-13T10:18:07.000+01:00 -18.82000 -18.81949 -18.81151 -18.76598 -18.75470 -18.74260 -14.03404 -10.03603 -10.02608 -10.01123 -9.97958 -9.97904 -9.96232 -9.94996 -9.94996 -9.94872 -9.93727 -9.93229 -9.92565 -9.92025 -9.92019 -9.91614 -9.89754 -9.89695 -1.03720 -1.01390 -0.95623 -0.95422 -0.93523 -0.92240 -0.87513 -0.80245 -0.76383 -0.73732 -0.70622 -0.69870 -0.67927 -0.67257 -0.64376 -0.62619 -0.58479 -0.58210 -0.57027 -0.56573 -0.54105 -0.51488 -0.50170 -0.48018 -0.47299 -0.46951 -0.46682 -0.45680 -0.45040 -0.44322 -0.44088 -0.43246 -0.41445 -0.41266 -0.40715 -0.39976 -0.39528 -0.38296 -0.37848 -0.37315 -0.36688 -0.36072 -0.35921 -0.35355 -0.34129 -0.33889 -0.33533 -0.32722 -0.32592 -0.32439 -0.31412 -0.31016 -0.30752 -0.29883 -0.29021 -0.28340 -0.26663 -0.26105 -0.23258 -0.23179 -0.22412 -0.21537 -0.21022 -0.19242 -0.06182 -0.04541 -0.04077 -0.02886 0.01720 0.03930 0.04200 0.04440 0.05281 0.05826 0.07700 0.08223 0.08898 0.09006 0.09330 0.09897 0.10191 0.10821 0.11671 0.11864 0.12869 0.13618 0.14240 0.14764 0.14949 0.15522 0.16348 0.16522 0.17074 0.17133 0.17752 0.18096 0.18243 0.18694 0.19247 0.19778 0.20471 0.20944 0.21583 0.22325 0.22811 0.23079 0.23719 0.23797 0.24180 0.25054 0.25476 0.26310 0.27129 0.27650 0.27968 0.28346 0.28880 0.29204 0.30101 0.31029 0.31922 0.31954 0.32319 0.33484 0.33724 0.34676 0.35282 0.35722 0.36572 0.37408 0.38131 0.39059 0.39383 0.39596 0.40323 0.40688 0.41466 0.42329 0.42673 0.43183 0.43694 0.44329 0.45306 0.46158 0.46908 0.47645 0.49047 0.49543 0.50294 0.51306 0.51633 0.52944 0.53308 0.54172 0.55338 0.58250 0.59201 0.59516 0.60242 0.60433 0.62836 0.63815 0.64479 0.67093 0.68711 0.69625 0.71006 0.71288 0.73978 0.75127 0.76123 0.76613 0.77358 0.78694 0.80187 0.81066 0.81488 0.81790 0.82528 0.83970 0.84289 0.85165 0.86465 0.87133 0.87997 0.90317 0.91538 0.92822 0.93495 0.94829 0.95658 0.97101 0.98482 0.99981 1.01084 1.02289 1.03326 1.04018 1.05071 1.07028 1.07116 1.08571 1.09050 1.09672 1.10679 1.12102 1.13768 1.15336 1.16043 1.16698 1.17512 1.21623 1.22927 1.23601 1.26269 1.28244 1.30193 1.35952 1.40075 1.41621 1.45997 1.47466 1.50115 1.53978 1.66523 1.72498 1.74694 1.75108 1.77031 1.77603 22.29820 22.41541 22.44841 22.49137 22.50676 22.51305 22.55380 22.56427 22.59995 22.60639 22.64741 22.66853 22.68845 22.69415 22.71750 22.73618 22.78983 31.50880 41.51124 41.52289 41.53578 41.54288 41.54918 41.57360 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 O O O O O N 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 -0.447035 -0.220061 -0.255296 -0.243926 -0.265597 -0.262150 -0.384874 0.141397 -0.094982 -0.538874 -0.349058 -0.477686 -0.054123 -0.423919 0.492985 0.108364 0.223924 -0.505759 -0.426237 0.150145 -0.367099 0.161128 -0.203118 -0.502365 0.238307 0.248154 0.241083 0.300561 0.209248 0.227953 0.208583 0.231092 0.219931 0.311666 0.284089 0.232941 0.334709 0.251854 0.239552 0.238809 0.239025 0.236055 0.250604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N C C C C C C C C C C C C C C C C C -0.112326 -0.220061 -0.255296 -0.243926 -0.265597 -0.262150 -0.073209 0.141397 0.143325 -0.049637 -0.048497 -0.040485 0.154459 0.027104 0.492985 0.108364 0.223924 -0.221670 -0.193296 0.150145 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216.0630 225.0991 232.5861 247.1853 280.3297 294.0757 306.5516 319.6992 324.5213 351.1913 390.5524 423.7123 425.0994 441.0314 463.2753 489.1343 520.3190 531.5441 563.3760 584.0986 606.1053 630.0686 642.2110 658.6223 682.1039 714.6463 730.9355 734.0926 760.4924 780.5692 799.4349 807.8743 829.8711 843.7999 867.9150 884.1748 886.1267 900.9150 910.0823 925.7557 945.1068 956.4525 965.9882 980.2094 1008.1983 1024.8634 1041.2734 1058.9910 1064.2180 1076.4757 1090.1393 1112.1342 1114.1409 1119.2504 1122.2669 1137.2660 1141.4503 1151.6288 1168.3868 1182.8172 1210.3251 1218.8133 1237.9443 1245.6979 1259.6188 1273.7741 1290.4680 1297.8460 1310.6131 1318.4947 1326.2766 1341.8673 1360.0811 1363.7272 1372.5607 1375.1466 1383.1551 1409.0578 1421.6667 1442.6422 1453.1784 1457.1786 1461.8673 1470.1203 1473.5702 1478.5142 1488.1756 1612.1330 1629.6425 1636.1875 1677.4358 2937.3161 2938.9528 2986.6430 2995.8726 3002.8029 3007.9380 3013.8836 3017.5732 3038.2330 3068.6073 3077.9797 3092.4988 3111.9247 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