Gaussian 09 GINC-KIMIK2064 CBGUSER 000129985 EM64L-G09RevD.01 4-Jul-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 380.2264999999997 0 1 AuxInfo=1/0/N:27,28,22,17,26,18,19,23,29,21,14,20,12,16,15,13,24,11,25,10,8,9,7,6,3,4,5,2,1/CRV:7.3,8.3,12.3,14.3,15.3,16.3,17.3,19.3,20.2,25.1,26.1,27.1/rA:55OOO1O1O1ONNNN2CCC3CC3C3CCC3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s1;s7s8;s2s12;s10s13;s3s11;;s17;s12;s7s10;s2s18;s17;s16s19;s4s9s15;s5s8s9;s22;s8;s9;s6s26;s11;s12;s14;s14;s17;s17;s18;s18;s19;s20;s22;s22;s21;s21;s23;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6610.inp" -scrdir="/scratch/" chk=000129985.chk nprocshared=4 mem=3GB #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 000129985 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 16 17 17 17 17 18 18 18 19 19 20 21 21 22 22 22 23 26 26 26 27 27 27 28 28 28 29 29 11 12 14 21 16 24 25 29 55 11 13 20 13 25 27 24 25 28 15 20 16 30 14 19 31 15 32 33 24 23 18 22 34 35 21 36 37 23 38 39 42 43 26 40 41 44 29 45 46 47 48 49 50 51 52 53 54 1.4185 1.4314 1.4214 1.4209 1.2287 1.2262 1.2365 1.4208 0.9723 1.4685 1.3633 1.3724 1.376 1.4169 1.4574 1.4204 1.445 1.459 1.3675 1.3183 1.5216 1.0851 1.5253 1.5021 1.0968 1.3649 1.0965 1.0965 1.4323 1.4796 1.5273 1.5294 1.0968 1.0967 1.5222 1.0971 1.0973 1.3363 1.087 1.0816 1.0963 1.0962 1.5271 1.0967 1.0969 1.0823 1.5223 1.0972 1.0972 1.092 1.0881 1.0955 1.0924 1.0947 1.0947 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 11 14 29 11 11 13 13 13 25 24 24 25 15 1 1 1 7 7 16 1 1 1 14 14 19 7 7 8 2 2 2 12 12 32 10 10 13 3 3 11 18 18 18 22 22 34 17 17 17 21 21 36 12 12 23 7 7 10 2 2 2 18 18 42 17 17 17 26 26 40 16 16 19 4 4 9 5 5 8 22 22 22 29 29 45 8 8 8 47 47 48 9 9 9 50 50 51 6 6 6 26 26 53 1 2 6 7 7 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 12 21 55 13 20 20 25 27 27 25 28 28 20 7 16 30 16 30 30 14 19 31 19 31 31 8 15 15 12 32 33 32 33 33 13 24 24 11 23 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112.4027 108.7516 108.7435 109.2542 109.2592 108.3456 108.8559 108.5855 108.5088 110.8988 110.9151 109.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 21 21 21 14 14 14 55 55 55 13 13 13 20 20 20 11 11 20 20 11 11 13 13 25 25 27 27 13 13 27 27 13 13 13 25 25 25 25 25 28 28 24 24 28 28 24 24 24 25 25 25 20 20 15 15 1 1 7 7 30 30 1 1 1 19 19 19 31 31 31 1 1 14 14 31 31 7 7 8 8 10 10 13 13 3 3 11 11 22 22 22 34 34 34 35 35 35 18 18 18 34 34 34 35 35 35 17 17 17 36 36 36 37 37 37 12 12 38 38 17 17 17 40 40 40 41 41 41 22 22 22 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 11 11 11 12 12 12 14 14 14 21 21 21 29 29 29 11 11 11 11 11 11 13 13 13 13 20 20 20 20 13 13 13 13 25 25 25 25 27 27 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 28 28 15 15 20 20 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 15 15 15 15 24 24 24 24 23 23 23 23 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 7 16 30 14 19 31 12 32 33 18 42 43 26 53 54 1 16 30 1 16 30 8 15 8 15 10 39 10 39 7 15 7 15 5 9 5 9 47 48 49 47 48 49 4 15 4 15 5 8 5 8 50 51 52 50 51 52 13 24 7 39 3 23 3 23 3 23 2 32 33 2 32 33 2 32 33 23 38 23 38 23 38 10 24 10 24 4 9 4 9 19 44 19 44 21 36 37 21 36 37 21 36 37 26 40 41 26 40 41 26 40 41 2 42 43 2 42 43 2 42 43 16 44 16 44 29 45 46 29 45 46 29 45 46 6 53 54 6 53 54 6 53 54 178.2157 55.1826 -61.1245 78.6095 -47.648 -163.9515 -179.9973 -60.0723 58.0069 179.1866 -60.4675 58.8328 179.9935 59.1614 -59.2005 87.9469 -148.9521 -34.6964 -92.0445 31.0566 145.3122 0.0 -179.982 179.9925 0.0105 179.991 2.3775 -0.0021 -177.6156 -179.9878 -0.0094 0.0235 -179.998 -179.9559 0.0317 0.0328 -179.9796 70.8094 -56.8597 -173.1494 -109.1788 123.1521 6.8625 -179.906 0.0169 0.0612 179.9841 179.9497 -0.038 -0.0179 179.9943 0.1512 121.2568 -120.9552 -179.8778 -58.7722 59.0159 0.0142 -179.9697 -0.0072 177.5925 150.4037 -32.5618 29.8988 -153.0667 -87.932 89.1025 173.3093 53.3968 -65.6463 -60.4789 179.6085 60.5655 57.339 -62.5735 178.3834 17.7797 -161.1342 -107.8454 73.2408 133.4952 -45.4187 -0.0157 179.9694 -179.998 -0.0129 -0.0816 179.9916 179.9358 0.009 -178.4769 3.1696 4.3785 -173.975 -178.3043 59.8257 -56.7119 -57.0098 -178.8799 64.5825 60.2737 -61.5964 -178.134 -178.6312 59.9745 -57.3055 59.9693 -61.4251 -178.705 -57.3043 -178.6987 64.0214 179.3425 59.3567 -60.5342 -58.278 -178.2638 61.8453 57.1736 -62.8122 177.2969 2.961 -178.7421 -178.1359 0.1609 -178.2535 59.8697 -56.6522 -56.9565 -178.8333 64.6448 60.3179 -61.5588 -178.0808 179.3325 -61.2667 60.0162 -58.2857 61.115 -177.6021 57.156 176.5567 -62.1604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 330 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 55 55 55 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= 25651 NPrTT= 130992 LenC2= 18033 LenP2D= 54491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 1.32D-03 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00084079 0.00000014 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 2.80189 2.79235 2.75637 2.78938 2.38365 2.37804 2.39183 2.78407 1.87125 2.74018 2.65374 2.69540 2.62061 2.70651 2.78894 2.75287 2.65503 2.80136 2.65967 2.51026 2.94680 2.09433 2.93289 2.84433 2.08902 2.65642 2.09956 2.10425 2.74265 2.78159 2.92188 2.92030 2.09694 2.09733 2.89151 2.09203 2.09222 2.57980 2.07055 2.05062 2.10260 2.10277 2.91933 2.09777 2.09766 2.06985 2.89284 2.09266 2.09249 2.08924 2.08478 2.08015 2.07795 2.08297 2.08272 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-0.00001 0.00001 -0.00004 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 2.80180 2.79244 2.75629 2.78932 2.38367 2.37820 2.39193 2.78408 1.87130 2.74019 2.65393 2.69536 2.62066 2.70646 2.78898 2.75275 2.65500 2.80140 2.65972 2.51033 2.94690 2.09434 2.93299 2.84438 2.08900 2.65645 2.09959 2.10428 2.74267 2.78155 2.92189 2.92032 2.09696 2.09734 2.89153 2.09203 2.09221 2.57977 2.07053 2.05064 2.10265 2.10280 2.91937 2.09778 2.09768 2.06991 2.89289 2.09265 2.09249 2.08926 2.08480 2.08013 2.07799 2.08296 2.08271 2.10237 2.10249 2.03200 1.97142 1.91206 2.25481 2.18106 1.84176 2.06980 2.17620 2.03640 2.21899 2.05028 2.01377 1.83629 1.85748 1.96212 1.91818 1.97231 1.90606 1.84775 1.92815 1.97834 1.81476 1.95630 1.87470 1.90321 2.27498 1.85013 2.15798 1.85044 1.94199 1.93493 1.90012 1.93590 1.90016 1.93247 2.22608 2.12463 2.11598 2.14724 2.01538 1.96789 1.91489 1.91301 1.90503 1.90309 1.85656 1.95756 1.91929 1.92017 1.89754 1.90041 1.86643 2.14623 2.01849 2.11843 1.96378 2.12467 2.19427 1.88318 1.91137 1.90842 1.93700 1.93515 1.88862 1.96393 1.90635 1.90420 1.91461 1.91474 1.85689 2.13300 2.02333 2.12591 2.10603 2.22635 1.95080 2.10543 2.13437 2.04338 1.96861 1.92068 1.92135 1.89219 1.89285 1.86493 1.94456 1.92167 1.86031 1.93445 1.88610 1.91483 1.86851 1.92273 1.92048 1.92902 1.93114 1.89222 1.86436 1.93425 1.93394 1.92051 1.92166 1.88941 3.02925 0.86117 -1.19209 1.52185 -0.69043 -2.75476 -3.02125 -0.95795 1.15945 3.09996 -1.07298 0.99368 3.14096 1.04894 -1.04899 1.44610 -2.67532 -0.62372 -1.56571 0.59606 2.64766 0.07135 -3.05527 3.10264 -0.02398 3.06001 -0.11248 0.02271 3.13341 3.12732 -0.03156 -0.05829 3.06602 3.13918 -0.00035 0.03809 -3.10143 1.28467 -0.86898 -2.94477 -1.90018 2.22936 0.15357 3.11864 -0.02549 -0.00364 3.13541 -3.10948 0.03001 0.01314 -3.13055 -0.02286 2.07543 -2.12242 3.13578 -1.04912 1.03622 -0.00499 3.13267 -0.01107 -3.12030 2.69276 -0.54856 0.58966 -2.65165 -1.49585 1.54602 3.05160 0.96070 -1.12973 -1.00711 -3.09800 1.09475 1.08308 -1.00782 -3.09825 0.20898 -2.94151 -1.98839 1.14431 2.22136 -0.92913 0.01877 -3.11915 -3.10911 0.03615 -0.00598 3.13837 3.13128 -0.00755 3.13933 0.04375 0.09944 -2.99614 3.11496 1.00117 -1.05018 -1.04100 3.12840 1.07705 0.99157 -1.12222 3.10961 -3.14000 1.01248 -1.01065 1.01040 -1.12031 3.13974 -1.01100 3.14149 1.11835 -3.13599 1.05304 -1.04653 -1.00973 -3.10388 1.07973 1.01785 -1.07631 3.10730 0.07686 -3.11343 -3.05535 0.03755 3.12898 1.01358 -1.03748 -1.02818 3.13960 1.08854 1.00561 -1.10979 3.12233 3.14091 -1.04144 1.03979 -1.01076 1.09008 -3.11188 1.00808 3.10892 -1.09304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000027 0.003514 0.000841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.472202e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 16 17 17 17 17 18 18 18 19 19 20 21 21 22 22 22 23 26 26 26 27 27 27 28 28 28 29 29 11 12 14 21 16 24 25 29 55 11 13 20 13 25 27 24 25 28 15 20 16 30 14 19 31 15 32 33 24 23 18 22 34 35 21 36 37 23 38 39 42 43 26 40 41 44 29 45 46 47 48 49 50 51 52 53 54 1.4827 1.4776 1.4586 1.4761 1.2614 1.2584 1.2657 1.4733 0.9902 1.45 1.4043 1.4263 1.3868 1.4322 1.4758 1.4568 1.405 1.4824 1.4074 1.3284 1.5594 1.1083 1.552 1.5052 1.1055 1.4057 1.111 1.1135 1.4513 1.472 1.5462 1.5454 1.1097 1.1099 1.5301 1.1071 1.1072 1.3652 1.0957 1.0851 1.1126 1.1127 1.5448 1.1101 1.11 1.0953 1.5308 1.1074 1.1073 1.1056 1.1032 1.1008 1.0996 1.1023 1.1021 1.1125 1.1126 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 11 14 29 11 11 13 13 13 25 24 24 25 15 1 1 1 7 7 16 1 1 1 14 14 19 7 7 8 2 2 2 12 12 32 10 10 13 3 3 11 18 18 18 22 22 34 17 17 17 21 21 36 12 12 23 7 7 10 2 2 2 18 18 42 17 17 17 26 26 40 16 16 19 4 4 9 5 5 8 22 22 22 29 29 45 8 8 8 47 47 48 9 9 9 50 50 51 6 6 6 26 26 53 1 2 6 7 7 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 12 21 55 13 20 20 25 27 27 25 28 28 20 7 16 30 16 30 30 14 19 31 19 31 31 8 15 15 12 32 33 32 33 33 13 24 24 11 23 23 22 34 35 34 35 35 21 36 37 36 37 37 23 38 38 10 39 39 18 42 43 42 43 43 26 40 41 40 41 41 19 44 44 9 15 15 8 9 9 29 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 26 53 54 53 54 54 116.4189 112.9452 109.5487 129.1877 124.9712 105.5227 118.5914 124.6856 116.6782 127.141 117.4697 115.3809 105.2114 106.417 112.4248 109.9032 113.0102 109.2097 105.8682 110.4701 113.3518 103.9781 112.0913 107.4148 109.0429 130.3385 106.0088 123.647 106.0252 111.2647 110.8642 108.8687 110.9178 108.8717 110.7202 127.5476 121.7318 121.2358 123.027 115.4746 112.7498 109.7163 109.6069 109.1517 109.0391 106.373 112.1594 109.9677 110.0173 108.7193 108.8882 106.9377 122.976 115.6492 121.3727 112.5171 121.734 125.722 107.8977 109.5127 109.3439 110.9838 110.8734 108.2126 112.5225 109.2281 109.1029 109.6995 109.7063 106.3919 122.2033 115.935 121.8073 120.6675 127.5616 111.7707 120.6291 122.2978 117.073 112.7915 110.0472 110.0847 108.4148 108.455 106.8509 111.4148 110.1035 106.5884 110.841 108.0625 109.7091 107.0552 110.1675 110.0363 110.5241 110.6458 108.4153 106.8184 110.8242 110.8055 110.0365 110.1049 108.2571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 12 11 11 11 21 21 21 14 14 14 55 55 55 13 13 13 20 20 20 11 11 20 20 11 11 13 13 25 25 27 27 13 13 27 27 13 13 13 25 25 25 25 25 28 28 24 24 28 28 24 24 24 25 25 25 20 20 15 15 1 1 7 7 30 30 1 1 1 19 19 19 31 31 31 1 1 14 14 31 31 7 7 8 8 10 10 13 13 3 3 11 11 22 22 22 34 34 34 35 35 35 18 18 18 34 34 34 35 35 35 17 17 17 36 36 36 37 37 37 12 12 38 38 17 17 17 40 40 40 41 41 41 22 22 22 45 45 45 46 46 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 11 11 11 12 12 12 14 14 14 21 21 21 29 29 29 11 11 11 11 11 11 13 13 13 13 20 20 20 20 13 13 13 13 25 25 25 25 27 27 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 28 28 15 15 20 20 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 15 15 15 15 24 24 24 24 23 23 23 23 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 7 16 30 14 19 31 12 32 33 18 42 43 26 53 54 1 16 30 1 16 30 8 15 8 15 10 39 10 39 7 15 7 15 5 9 5 9 47 48 49 47 48 49 4 15 4 15 5 8 5 8 50 51 52 50 51 52 13 24 7 39 3 23 3 23 3 23 2 32 33 2 32 33 2 32 33 23 38 23 38 23 38 10 24 10 24 4 9 4 9 19 44 19 44 21 36 37 21 36 37 21 36 37 26 40 41 26 40 41 26 40 41 2 42 43 2 42 43 2 42 43 16 44 16 44 29 45 46 29 45 46 29 45 46 6 53 54 6 53 54 6 53 173.568 49.3435 -68.3017 87.197 -39.5592 -157.834 -173.1078 -54.8892 66.4277 177.6068 -61.4835 56.9298 179.9627 60.1008 -60.1031 82.8484 -153.2899 -35.7382 -89.7092 34.1525 151.7042 4.0836 -175.0571 177.7591 -1.3817 175.339 -6.4467 1.3198 179.5341 179.1837 -1.8084 -3.3387 175.6691 179.8563 -0.0196 2.1775 -177.6984 73.6087 -49.7928 -168.7236 -108.8699 127.7285 8.7977 178.6812 -1.4554 -0.2121 179.6513 -178.1576 1.7161 0.7556 -179.3707 -1.3096 118.9129 -121.6045 179.6668 -60.1108 59.3719 -0.2708 179.4977 -0.6549 -178.7842 154.2827 -31.4318 33.7896 -151.9249 -85.7055 88.58 174.8395 55.0423 -64.7308 -57.7064 -177.5037 62.7233 62.0526 -57.7447 -177.5177 11.9754 -168.5341 -113.922 65.5685 127.2752 -53.2343 1.0715 -178.7127 -178.1417 2.0741 -0.3315 179.8167 179.4139 -0.4379 179.8682 2.5056 5.6964 -171.6662 178.4692 57.3604 -60.1727 -59.6485 179.2427 61.7097 56.8091 -64.2997 178.1673 -179.9074 58.0119 -57.9066 57.892 -64.1887 179.8927 -57.9265 179.9929 64.0743 -179.6779 60.3356 -59.9633 -57.853 -177.8395 61.8616 58.3178 -61.6687 178.0324 4.4053 -178.3857 -175.0568 2.1522 179.2746 58.0714 -59.4439 -58.9119 179.8849 62.3695 57.6162 -63.587 178.8977 179.9614 -59.6709 59.5775 -57.9121 62.4557 -178.2959 57.7589 178.1266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2264999999997 AuxInfo=1/0/N:27,28,22,17,26,18,19,23,29,21,14,20,12,16,15,13,24,11,25,10,8,9,7,6,3,4,5,2,1/CRV:7.3,8.3,12.3,14.3,15.3,16.3,17.3,19.3,20.2,25.1,26.1,27.1/rA:55OOO1O1O1ONNNN2CCC3CC3C3CCC3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s1;s7s8;s2s12;s10s13;s3s11;;s17;s12;s7s10;s2s18;s17;s16s19;s4s9s15;s5s8s9;s22;s8;s9;s6s26;s11;s12;s14;s14;s17;s17;s18;s18;s19;s20;s22;s22;s21;s21;s23;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3026914 0.0487882 0.0430634 -18.73138 -14.08759 -14.08102 -14.05289 -13.99398 -10.04902 -10.04004 -10.02358 -10.00364 -9.99960 -9.99454 -9.98229 -9.96216 -9.95935 -9.95914 -9.95904 -9.94707 -9.94208 -9.92468 -9.91749 -9.90649 -9.90505 -9.90113 -9.89359 -1.03607 -1.00706 -1.00438 -0.99298 -0.98368 -0.96300 -0.94752 -0.91166 -0.86486 -0.84849 -0.78698 -0.76051 -0.75019 -0.73308 -0.71625 -0.69127 -0.68822 -0.66025 -0.64758 -0.62384 -0.60836 -0.60166 -0.59498 -0.58455 -0.56577 -0.55668 -0.54652 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5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 12.6514 1.5305 -0.3133 12.7475 -208.8663 -182.4524 -174.1532 28.4700 -9.1017 0.1165 -20.3757 6.0382 14.3374 28.4700 -9.1017 0.1165 671.4859 109.6709 -8.5682 -72.7900 88.4636 -43.7971 -30.0737 -5.3268 -32.3400 33.1911 -23568.6401 -4116.7453 -532.5584 2153.9971 -972.0719 252.7369 21.7535 -8.0356 -21.0532 -5597.5392 -4525.0918 -791.1047 240.1811 26.3266 69.3736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2264999999997 AuxInfo=1/0/N:27,28,22,17,26,18,19,23,29,21,14,20,12,16,15,13,24,11,25,10,8,9,7,6,3,4,5,2,1/CRV:7.3,8.3,12.3,14.3,15.3,16.3,17.3,19.3,20.2,25.1,26.1,27.1/rA:55OOO1O1O1ONNNN2CCC3CC3C3CCC3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s1;s7s8;s2s12;s10s13;s3s11;;s17;s12;s7s10;s2s18;s17;s16s19;s4s9s15;s5s8s9;s22;s8;s9;s6s26;s11;s12;s14;s14;s17;s17;s18;s18;s19;s20;s22;s22;s21;s21;s23;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3051151 0.0452456 0.0403958 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= 309 309 309 309 309 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 25651 NPrTT= 130992 LenC2= 17637 LenP2D= 53235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 1.43D-03 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 309 310 310 310 310 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1407.47444269308 -1407.51499086032 -0.040548167249 -1405.72299896024 1.791991900087 -1407.77361630948 -2.050617349241 -1407.90231807774 -0.128701768263 -1407.90223403410 0.000084043645 -1408.08387262552 -0.181638591420 -1408.12086520329 -0.036992577776 -1408.12271766307 -0.001852459780 -1408.12339870964 -0.000681046571 -1408.12371757941 -0.000318869765 -1408.12399017352 -0.000272594109 -1408.12409011617 -0.000099942657 -1408.12410556399 -0.000015447819 -1408.12399475771 0.000110806280 -1408.12399803616 -0.000003278450 -1408.12399514042 0.000002895747 -1408.12400016270 -0.000005022284 -1408.12400033818 -0.000000175474 -1408.12400034421 -0.000000006039 -1408.12400034447 -0.000000000251 -1408.12400034455 -0.000000000089 -1408.12400034449 0.000000000065 -1408.12400034 23 1.403805791562e+03 -8.708661588216e+03 3.186560279156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 402653184 MDV= 402413475 LenX= 402413475 LenY= 402296070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.97746131e+00 6.02159362e-01 -1.23246037e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008288567 -0.011498377 -0.024454364 -0.001066812 0.027866125 -0.011266288 -0.035977115 0.011884439 0.033483918 -0.053165947 -0.011943614 -0.007073434 0.013445219 -0.030242296 0.004638619 0.007171474 -0.028572582 0.011993030 0.049021262 0.014735458 0.011291967 -0.008624614 -0.004793357 -0.002544790 0.012011067 -0.003297435 0.002007443 -0.018730197 0.019414494 -0.006180303 -0.026509644 0.003004502 0.008684035 0.017290970 0.015375959 -0.004411922 0.021221476 -0.016157277 0.005519608 -0.004238141 -0.006350169 -0.000501918 -0.014790110 -0.020255875 0.000080231 0.026857624 0.019383066 -0.012018611 0.000536247 0.006211137 -0.003150061 -0.004272983 0.000378864 0.000270722 0.024283742 0.000514813 -0.013638239 -0.012775145 0.035364584 -0.010116942 0.019428034 -0.005408165 0.001697957 -0.001120096 -0.006878801 0.002418766 -0.017911136 -0.011892935 0.004982544 0.030496003 0.015356241 0.003751261 -0.023809169 0.024377402 -0.005851598 0.005466694 0.002349630 -0.000450307 -0.001762040 -0.021242106 0.001463177 0.003593267 -0.014753128 0.001859348 -0.011957093 0.006130870 -0.003082784 0.005218184 -0.011126256 0.006837636 0.000045214 -0.002437191 -0.005919795 -0.005408214 -0.008246444 -0.006212492 -0.004425512 -0.001776365 0.011767119 -0.000770154 -0.002392505 0.007575792 -0.000542478 -0.007366899 -0.003095061 -0.000003513 -0.000131408 -0.006706317 0.000298569 0.005248659 0.004409795 0.007715180 -0.001457497 -0.003871767 0.001482349 0.001605987 0.001518411 0.000917031 0.007269916 0.003441677 0.000677146 0.002625997 -0.007502904 -0.001122832 -0.004314754 0.011221385 -0.001696896 -0.011306464 -0.003914458 -0.002539020 0.006157850 0.005187874 0.000508773 -0.004970011 -0.004854991 0.000267736 -0.000179467 0.007115397 0.006058541 0.004983581 0.005391225 0.005132625 0.008348291 -0.003583329 -0.004940306 -0.006617431 -0.000178677 -0.001684144 0.009088218 -0.001039818 0.000012477 -0.006181835 -0.003018358 -0.001047791 -0.005553305 0.003934511 -0.003585521 0.007132294 -0.012479296 -0.004172690 0.013846776 0.003585572 0.017780974 -0.001311204 0.000989806 0.053165947 0.012658711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1408.16232141888 -1408.16228938052 0.000032038353 -1408.16223952160 0.000049858923 -1408.16224064974 -0.000001128138 -1408.16223627560 0.000004374139 -1408.16224328388 -0.000007008281 -1408.16224343995 -0.000000156067 -1408.16224344225 -0.000000002306 -1408.16224344232 -0.000000000067 -1408.16224344236 -0.000000000043 -1408.16224344 10 1.401702074383e+03 -8.590554265195e+03 3.129061256192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 402653184 MDV= 402413475 LenX= 402413475 LenY= 402296070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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3.917069 3.999790 2.973930 3.748520 4.253355 4.542652 5.198010 5.192336 5.208147 5.129903 5.094536 57.407114 57.407582 57.400871 57.407247 57.409161 57.400163 57.396364 57.403668 57.394483 57.392762 57.397757 57.401787 57.396186 57.397241 57.395189 57.382288 57.384561 57.378615 57.395103 80.073468 80.072563 80.071575 80.067941 105.852173 105.845110 105.843420 105.842662 105.844523 105.843055 1.401702074383D+03 PT16942.300S Tue Jul 4 23:36:46 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13230 0.85937 0.94238 0.90315 1.02533 1.34369 1.08278 0.20234 0.45223 0.26152 1.13227 0.85945 0.93731 0.90401 0.96492 1.16696 1.32310 0.15204 0.36994 0.44598 1.13251 0.85912 0.97889 0.85686 1.15866 1.21919 1.00351 0.30275 0.36309 0.26968 1.13247 0.85920 0.97434 0.84412 1.06989 1.30233 1.02601 0.20933 0.42599 0.36062 1.13247 0.85923 0.97096 0.84648 1.26049 1.07399 1.06781 0.40248 0.23459 0.39010 1.13230 0.85952 0.94381 0.90097 0.98821 1.15035 1.32586 0.20096 0.41961 0.50889 1.15912 0.83098 0.83211 0.65890 0.98339 0.99200 1.15378 0.07584 0.06824 0.41286 1.15907 0.83113 0.81888 0.68332 0.97274 0.96357 1.18873 0.08276 0.05053 0.41125 1.15923 0.83099 0.82628 0.71326 0.94804 0.98490 1.14481 0.08608 0.09723 0.43405 1.15978 0.83022 0.89320 0.75266 1.10480 0.94993 0.87353 0.16416 -0.00773 0.26759 1.17429 0.81391 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0.85254 0.09880 0.17704 0.15961 1.17440 0.81391 0.79106 0.18336 0.89709 0.87756 0.77113 0.07305 0.10443 0.15323 1.17441 0.81435 0.78573 0.14118 0.84321 0.86316 0.80664 0.13767 0.05199 0.15533 1.17424 0.81421 0.72688 0.59404 0.86120 0.89457 0.92936 0.03864 0.14125 0.19843 1.17415 0.81429 0.73115 0.72958 0.76522 1.00416 0.96021 0.07900 0.24768 0.18573 1.17418 0.81435 0.73524 0.69509 0.91860 0.82841 0.96904 0.16523 0.10532 0.21372 1.17435 0.81421 0.74663 0.59167 0.85078 0.82802 0.93469 0.09797 0.11317 0.21164 0.52410 0.22150 0.51414 0.21214 0.52090 0.25622 0.52364 0.27867 0.51854 0.28187 0.51846 0.27915 0.51621 0.26446 0.51621 0.27010 0.51414 0.22042 0.51353 0.20305 0.51876 0.28169 0.51873 0.27964 0.52273 0.28496 0.52242 0.28134 0.51214 0.20355 0.51606 0.26581 0.51602 0.26775 0.51787 0.24682 0.51862 0.20500 0.50492 0.19749 0.50627 0.21860 0.51250 0.24004 0.51249 0.23979 0.52467 0.28452 0.52469 0.28493 0.50041 0.15575 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.205094 -0.255976 -0.144249 -0.204304 -0.238588 -0.430475 -0.167222 -0.161978 -0.224868 0.011852 -0.169717 -0.165862 0.295937 -0.254034 -0.138278 0.118655 -0.380483 -0.410471 -0.114642 -0.236559 -0.280555 -0.387535 -0.341963 0.160782 0.226341 -0.372811 -0.691173 -0.619173 -0.363124 0.254403 0.273724 0.222875 0.197694 0.199586 0.202388 0.219324 0.213693 0.265432 0.283425 0.199550 0.201630 0.192305 0.196231 0.284315 0.218126 0.216229 0.235315 0.276373 0.297591 0.275137 0.247461 0.247724 0.190812 0.190379 0.343844 0.00000 -18.73989 -14.09204 -14.08364 -14.05784 -14.00683 -10.04664 -10.04139 -10.02929 -10.01199 -10.00961 -10.00416 -9.98498 -9.97032 -9.96824 -9.96745 -9.95546 -9.95331 -9.94936 -9.94139 -9.92065 -9.91261 -9.91114 -9.90726 -9.89873 -1.00512 -0.99098 -0.98459 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13244 0.85927 0.94938 0.91815 0.98707 1.31368 1.09765 0.21814 0.46196 0.31198 1.13238 0.85938 0.94212 0.92211 0.94287 1.13691 1.33161 0.17141 0.38498 0.46519 1.13258 0.85907 0.98199 0.87046 1.15562 1.21829 0.97940 0.31059 0.36252 0.29758 1.13254 0.85914 0.97678 0.85995 1.03794 1.29982 1.03444 0.22833 0.43981 0.35973 1.13251 0.85919 0.97156 0.86154 1.25058 1.05405 1.07815 0.41737 0.25469 0.39485 1.13238 0.85948 0.94608 0.91785 0.97758 1.12892 1.32403 0.21456 0.42977 0.52082 1.15919 0.83099 0.82917 0.69171 0.98512 0.97167 1.13362 0.09589 0.10858 0.38568 1.15912 0.83111 0.81961 0.70047 0.98251 0.95683 1.16159 0.12308 0.06263 0.38514 1.15926 0.83098 0.82811 0.71932 0.96715 0.98226 1.11660 0.10603 0.12703 0.39045 1.15986 0.83017 0.89635 0.77802 1.06703 0.93253 0.89497 0.16754 0.02379 0.27264 1.17441 0.81397 0.74215 0.63102 0.77062 0.95132 0.82266 0.07433 0.10658 0.08059 1.17442 0.81395 0.74686 0.59542 0.71398 0.88212 0.96628 0.02272 0.05820 0.18512 1.17424 0.81412 0.76422 0.20239 0.91498 0.81101 0.87157 0.00336 -0.04104 0.16964 1.17442 0.81416 0.74761 0.60813 0.72656 0.90556 0.95082 0.00633 0.12621 0.19230 1.17418 0.81403 0.74965 0.43039 0.89004 0.86798 0.89051 0.03453 0.02191 0.22746 1.17459 0.81383 0.79121 0.35959 0.87753 0.85846 0.74078 0.04856 0.05168 0.14378 1.17430 0.81426 0.72352 0.61932 0.85669 0.88224 0.91491 0.06048 0.13793 0.18309 1.17427 0.81421 0.72498 0.61743 0.84889 0.89162 0.92734 0.04721 0.14577 0.20458 1.17450 0.81397 0.76785 0.51970 0.94612 0.85199 0.76498 0.13420 0.03657 0.10405 1.17440 0.81414 0.78296 0.42597 0.81709 0.93360 0.81906 0.11542 0.11144 0.19105 1.17445 0.81414 0.74608 0.61414 0.82129 0.81374 0.93827 0.03923 0.11232 0.18253 1.17430 0.81426 0.72297 0.62162 0.85515 0.88520 0.91321 0.06301 0.14258 0.18061 1.17439 0.81408 0.75422 0.53644 0.87906 0.91245 0.82885 0.06174 0.16489 0.19204 1.17451 0.81394 0.78949 0.23077 0.87585 0.85159 0.76865 0.07245 0.09553 0.14916 1.17443 0.81437 0.78731 0.14494 0.84394 0.85335 0.80917 0.12960 0.04518 0.15118 1.17428 0.81423 0.72621 0.60312 0.85213 0.88870 0.92525 0.03244 0.14137 0.20533 1.17421 0.81432 0.73080 0.73410 0.76759 0.99534 0.93886 0.08674 0.23617 0.18400 1.17424 0.81435 0.73565 0.70270 0.89629 0.82831 0.96729 0.15884 0.10678 0.21449 1.17444 0.81423 0.74342 0.61461 0.82326 0.81621 0.93176 0.09189 0.11498 0.21460 0.51407 0.23530 0.50949 0.22248 0.51315 0.26723 0.51424 0.28745 0.51318 0.29161 0.51301 0.29323 0.51170 0.27544 0.51185 0.27738 0.50799 0.21893 0.51040 0.20950 0.51333 0.29396 0.51330 0.29438 0.51497 0.29241 0.51473 0.29019 0.50736 0.22090 0.51162 0.27389 0.51167 0.27356 0.51137 0.25505 0.51215 0.22374 0.49952 0.20509 0.50312 0.22375 0.50877 0.24322 0.50876 0.24340 0.51571 0.29614 0.51572 0.29637 0.49036 0.16661 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.249717 -0.288953 -0.168097 -0.228480 -0.274497 -0.451458 -0.191607 -0.182086 -0.227181 -0.022902 -0.167647 -0.159075 0.315517 -0.252111 -0.100686 0.139993 -0.366719 -0.396307 -0.113940 -0.185124 -0.256196 -0.372908 -0.318170 0.178059 0.246528 -0.363060 -0.662123 -0.598929 -0.339402 0.250631 0.268036 0.219614 0.198312 0.195212 0.193760 0.212867 0.210764 0.273082 0.280096 0.192713 0.192320 0.192625 0.195086 0.271738 0.214495 0.214767 0.233579 0.264115 0.295397 0.273131 0.248007 0.247838 0.188148 0.187914 0.343031 0.00000 4.96941041e+00 5.28421642e-01 2.74211539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.6310 1.3431 0.6970 12.7213 -207.1851 -184.0830 -175.6273 27.4201 -16.2841 0.7718 -18.2200 4.8822 13.3378 27.4201 -16.2841 0.7718 690.9392 86.0569 12.5091 -49.0217 100.2575 -7.7117 -4.0675 -5.6068 -33.2596 18.2377 -25401.6555 -4097.4302 -569.1259 2217.1550 -1680.0700 143.2211 19.3843 -99.8154 -26.6914 -5948.1378 -4931.1875 -796.6703 203.9544 67.3519 22.5421 0 -1408.1622434 8.322E-9 4.636E-5 -13.5461293,3.6297881,9.9163413,20.3861459,-12.1068092,0.5738507 C01 [X(C19H26N4O6)] 4.9694104 0.5284216 0.2742115 @ 0.000075408 -0.000036380 -0.000109180 0.000015910 -0.000007824 -0.000055765 -0.000074430 0.000053095 0.000064309 0.000064361 -0.000044983 0.000017000 -0.000021275 0.000083322 -0.000040068 -0.000028313 -0.000009941 0.000008361 0.000007513 -0.000016889 -0.000006604 0.000066219 0.000029650 0.000006148 0.000056175 -0.000137782 0.000040542 -0.000065958 -0.000047946 0.000061340 -0.000062674 0.000124446 0.000176004 -0.000029723 -0.000091125 0.000051817 0.000100034 -0.000038214 -0.000007576 -0.000021297 0.000062860 -0.000018516 -0.000016463 0.000016463 -0.000040787 0.000024440 -0.000085955 -0.000117800 -0.000028103 -0.000016210 -0.000009378 0.000003955 -0.000006657 0.000016073 0.000018806 0.000052865 0.000009814 0.000026185 0.000123810 -0.000015327 0.000005485 0.000006159 0.000010715 0.000013047 0.000022942 0.000007641 0.000033254 -0.000023304 0.000002359 -0.000194344 0.000168005 -0.000083731 -0.000014186 -0.000146393 0.000077022 0.000009015 -0.000017579 -0.000003946 -0.000078863 0.000021918 -0.000028756 0.000077553 0.000070631 0.000011946 0.000023326 -0.000014273 0.000011479 0.000028316 -0.000009441 0.000007842 0.000007819 0.000038285 -0.000026328 0.000004613 -0.000015658 -0.000009318 -0.000011816 -0.000023540 0.000025660 -0.000001793 -0.000008968 0.000015536 0.000004470 0.000003782 -0.000009978 -0.000004405 0.000004675 -0.000016458 0.000008874 0.000011397 0.000009397 -0.000000482 0.000002512 -0.000009015 0.000008685 0.000002314 -0.000031451 -0.000006260 0.000005357 0.000008614 0.000003318 -0.000005838 -0.000020258 -0.000012267 -0.000008621 0.000022345 0.000003291 -0.000011212 -0.000012447 -0.000006457 0.000014740 0.000008280 -0.000004303 -0.000003678 -0.000005131 -0.000006199 -0.000007604 0.000013658 0.000012775 -0.000028066 0.000027553 0.000006442 -0.000020976 -0.000003799 0.000011473 -0.000027734 0.000002762 -0.000031964 -0.000007641 -0.000007449 -0.000011098 -0.000011532 -0.000004393 -0.000013947 -0.000011480 0.000003020 0.000000561 0.000003349 -0.000024629 -0.000011711 0.000018521 0.000007946 0.000037010 0.000002346 -0.000007095 380.2264999999997 AuxInfo=1/0/N:27,28,22,17,26,18,19,23,29,21,14,20,12,16,15,13,24,11,25,10,8,9,7,6,3,4,5,2,1/CRV:7.3,8.3,12.3,14.3,15.3,16.3,17.3,19.3,20.2,25.1,26.1,27.1/rA:55OOO1O1O1ONNNN2CCC3CC3C3CCC3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s1;s7s8;s2s12;s10s13;s3s11;;s17;s12;s7s10;s2s18;s17;s16s19;s4s9s15;s5s8s9;s22;s8;s9;s6s26;s11;s12;s14;s14;s17;s17;s18;s18;s19;s20;s22;s22;s21;s21;s23;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000129985 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H26N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.2264999999997 0 1 AuxInfo=1/0/N:27,28,22,17,26,18,19,23,29,21,14,20,12,16,15,13,24,11,25,10,8,9,7,6,3,4,5,2,1/CRV:7.3,8.3,12.3,14.3,15.3,16.3,17.3,19.3,20.2,25.1,26.1,27.1/rA:55OOO1O1O1ONNNN2CCC3CC3C3CCC3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s1;s7s8;s2s12;s10s13;s3s11;;s17;s12;s7s10;s2s18;s17;s16s19;s4s9s15;s5s8s9;s22;s8;s9;s6s26;s11;s12;s14;s14;s17;s17;s18;s18;s19;s20;s22;s22;s21;s21;s23;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31208.inp" -scrdir="/scratch/" chk=000129985-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129985 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000045 0.057269 0.017232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.100005e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2651.6287160310 342 800 342 108 108 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 55 55 55 1.00e+00 60 F C19H26N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2264999999997 AuxInfo=1/0/N:27,28,22,17,26,18,19,23,29,21,14,20,12,16,15,13,24,11,25,10,8,9,7,6,3,4,5,2,1/CRV:7.3,8.3,12.3,14.3,15.3,16.3,17.3,19.3,20.2,25.1,26.1,27.1/rA:55OOO1O1O1ONNNN2CCC3CC3C3CCC3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s1;s7s8;s2s12;s10s13;s3s11;;s17;s12;s7s10;s2s18;s17;s16s19;s4s9s15;s5s8s9;s22;s8;s9;s6s26;s11;s12;s14;s14;s17;s17;s18;s18;s19;s20;s22;s22;s21;s21;s23;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3051151 0.0452456 0.0403958 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= 25651 NPrTT= 130992 LenC2= 17637 LenP2D= 53235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 1.43D-03 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 309 310 310 310 310 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1407.53465210705 -1407.54403293965 -0.009380832601 -1405.78269630198 1.761336637673 -1407.73663922395 -1.953942921964 -1407.86118383127 -0.124544607324 -1408.01348470592 -0.152300874652 -1408.06895197665 -0.055467270729 -1408.15994883317 -0.090996856518 -1408.16129879648 -0.001349963313 -1408.16209542791 -0.000796631426 -1408.16221359634 -0.000118168432 -1408.16227772718 -0.000064130839 -1408.16231767047 -0.000039943294 -1408.16232653345 -0.000008862981 -1408.16224296039 0.000083573061 -1408.16224510468 -0.000002144291 -1408.16224241021 0.000002694468 -1408.16224737152 -0.000004961302 -1408.16224750596 -0.000000134439 -1408.16224750877 -0.000000002812 -1408.16224750898 -0.000000000217 -1408.16224750906 -0.000000000074 -1408.16224750912 -0.000000000066 -1408.16224751 23 1.401702056208e+03 -8.590554214798e+03 3.129061195050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374224 IEndB= 374224 NGot= 402653184 MDV= 402412907 LenX= 402412907 LenY= 402295502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.53D-14 1.00D-09 XBig12= 5.79D+02 1.11D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.53D-14 1.00D-09 XBig12= 4.33D+02 4.00D+00. 165 vectors produced by pass 2 Test12= 2.53D-14 1.00D-09 XBig12= 1.11D+00 9.19D-02. 165 vectors produced by pass 3 Test12= 2.53D-14 1.00D-09 XBig12= 6.68D-04 1.78D-03. 110 vectors produced by pass 4 Test12= 2.53D-14 1.00D-09 XBig12= 1.41D-07 3.32D-05. 18 vectors produced by pass 5 Test12= 2.53D-14 1.00D-09 XBig12= 1.32D-11 2.61D-07. 3 vectors produced by pass 6 Test12= 2.53D-14 1.00D-09 XBig12= 2.86D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.36D-14 Solved reduced A of dimension 791 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.268 11.126 264.401 3.489 -4.407 166.580 573.988 -22.456 478.364 4.434 -7.585 318.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10443.200S Wed Jul 5 00:20:50 2017 -18.81548 -18.79604 -18.79576 -18.76210 -18.75162 -18.73989 -14.09204 -14.08365 -14.05784 -14.00683 -10.04664 -10.04139 -10.02929 -10.01199 -10.00961 -10.00416 -9.98498 -9.97032 -9.96824 -9.96745 -9.95546 -9.95331 -9.94936 -9.94140 -9.92065 -9.91261 -9.91114 -9.90726 -9.89873 -1.00512 -0.99098 -0.98459 -0.96631 -0.95959 -0.95055 -0.92678 -0.89932 -0.86021 -0.84367 -0.77885 -0.75174 -0.74127 -0.72624 -0.70968 -0.68309 -0.67787 -0.65664 -0.64413 -0.62398 -0.60650 -0.59394 -0.59046 -0.57995 -0.56012 -0.54918 -0.54289 -0.53112 -0.51319 -0.50332 -0.49116 -0.47622 -0.46768 -0.46209 -0.45754 -0.45676 -0.45210 -0.44748 -0.44277 -0.43050 -0.42816 -0.41926 -0.41535 -0.40753 -0.40381 -0.40154 -0.39552 -0.39265 -0.38762 -0.38280 -0.37917 -0.37648 -0.37072 -0.36242 -0.36028 -0.35423 -0.34309 -0.34295 -0.34108 -0.34081 -0.32201 -0.31182 -0.30731 -0.30575 -0.29787 -0.29296 -0.29236 -0.28544 -0.27874 -0.27062 -0.26414 -0.24375 -0.23936 -0.23556 -0.23181 -0.22832 -0.22149 -0.20914 -0.20002 -0.13823 -0.06009 -0.05008 -0.03422 -0.01824 0.00612 0.02047 0.03130 0.03945 0.04857 0.05958 0.06787 0.07155 0.07332 0.07757 0.08395 0.08840 0.08878 0.09282 0.09985 0.10346 0.10696 0.10932 0.11243 0.11660 0.12300 0.12404 0.12907 0.13014 0.13619 0.13926 0.14333 0.14531 0.15215 0.15272 0.15541 0.16312 0.16345 0.17249 0.17508 0.17591 0.17977 0.18282 0.18388 0.18611 0.19062 0.19178 0.20188 0.20549 0.20918 0.21451 0.21929 0.22176 0.22802 0.23088 0.23238 0.23582 0.23729 0.24356 0.24636 0.25279 0.25765 0.26163 0.26931 0.28104 0.28263 0.28402 0.28863 0.29054 0.29218 0.29488 0.30004 0.30284 0.30826 0.31157 0.31700 0.32404 0.32978 0.33524 0.33713 0.33876 0.34405 0.34816 0.34956 0.35913 0.36458 0.36815 0.37163 0.38050 0.38813 0.39161 0.39862 0.40114 0.40806 0.41577 0.42458 0.42576 0.43258 0.43751 0.44569 0.44694 0.45312 0.46264 0.47308 0.47617 0.47792 0.48282 0.48891 0.49287 0.50210 0.50451 0.51081 0.51728 0.52746 0.52922 0.55305 0.55922 0.57100 0.58032 0.59739 0.60398 0.63059 0.63428 0.64469 0.64867 0.65603 0.67276 0.68928 0.71164 0.73015 0.74171 0.75588 0.76448 0.77733 0.77997 0.79522 0.79783 0.81090 0.81707 0.82387 0.82484 0.83660 0.84468 0.85250 0.85983 0.86837 0.87428 0.88240 0.89753 0.89842 0.91159 0.92100 0.93065 0.93279 0.94304 0.95018 0.95297 0.95883 0.96351 0.96853 0.97386 0.98047 0.98585 0.99992 1.01729 1.02467 1.03858 1.04344 1.05163 1.07041 1.07609 1.08313 1.09093 1.11741 1.11975 1.12927 1.13130 1.13625 1.13906 1.15910 1.16123 1.17049 1.18709 1.20041 1.20322 1.21157 1.22016 1.23337 1.24673 1.27297 1.29385 1.32544 1.35586 1.39060 1.42380 1.43195 1.46528 1.48827 1.54538 1.64867 1.67012 1.67508 1.71696 1.73851 1.76412 22.29641 22.34877 22.39888 22.45108 22.47871 22.48447 22.51202 22.52051 22.53630 22.54898 22.55990 22.56768 22.58007 22.58817 22.62047 22.65042 22.66184 22.66442 22.69979 31.45539 31.47376 31.49858 31.55938 41.47819 41.50608 41.51535 41.52202 41.54471 41.56732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.249711 -0.288956 -0.168092 -0.228473 -0.274495 -0.451456 -0.191589 -0.182073 -0.227171 -0.022909 -0.167640 -0.159066 0.315475 -0.252118 -0.100673 0.139982 -0.366725 -0.396312 -0.113951 -0.185123 -0.256197 -0.372912 -0.318166 0.178037 0.246529 -0.363070 -0.662115 -0.598939 -0.339401 0.250626 0.268036 0.219618 0.198310 0.195214 0.193763 0.212870 0.210767 0.273085 0.280098 0.192716 0.192323 0.192623 0.195087 0.271736 0.214498 0.214770 0.233578 0.264118 0.295395 0.273135 0.248010 0.247840 0.188148 0.187915 0.343031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O N N N N C C C C C C C C C C C C C C C C C C C -0.249711 -0.288956 -0.168092 -0.228473 -0.274495 -0.108425 -0.191589 -0.182073 -0.227171 -0.022909 0.082986 0.108970 0.315475 0.165810 -0.100673 0.139982 0.022252 0.027324 0.159134 0.094974 0.131514 0.012126 -0.046430 0.178037 0.246529 0.066198 0.130976 0.170046 0.036662 0.00000 4.97354321e+00 5.02534520e-01 2.46288002e-01 3.55267920e+02 1.11263505e+01 2.64401039e+02 3.48884661e+00 -4.40710275e+00 1.66580101e+02 -24.5027 -3.7084 -2.3025 -0.0004 0.0006 0.0011 3.4037 9.9597 13.5213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.2220 9.7790 13.3823 26.8996 29.7163 38.0748 50.5804 63.3888 70.4814 78.4607 89.7109 104.1863 108.5823 118.7631 120.1753 120.9738 133.9429 145.1552 151.6959 163.9819 177.9089 190.0556 216.4184 228.5895 274.9717 283.4450 291.6025 298.2239 301.0770 321.0512 326.7052 342.7237 368.9564 386.9969 389.1215 408.5479 418.4482 440.6597 456.6246 472.4268 493.8868 505.3856 518.7570 536.9683 554.8380 612.4210 633.6245 646.8915 674.9045 707.5616 735.2910 737.5019 748.1107 764.1011 770.7492 773.6920 778.6696 809.0931 825.8790 850.9316 885.7578 894.5446 900.8670 907.6455 922.3791 957.1667 966.1540 984.2572 991.7467 993.5905 1010.8659 1025.3388 1028.0311 1036.2469 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