Gaussian 09 GINC-KIMIK2030 CBGUSER 000211884 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.2435999999998 0 1 AuxInfo=1/0/N:25,26,6,21,23,22,24,7,8,17,19,18,20,9,10,11,15,16,12,13,14,3,4,5,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)(20,21)(23,24)(25,26)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:47O1O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s3s8;s3;s11;s1s4s12;s2s5s12;s4;s5;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23727.inp" -scrdir="/scratch/" chk=000211884.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 000211884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 13 14 9 10 11 5 13 15 14 16 7 8 27 28 9 29 30 10 31 32 33 34 35 36 12 37 13 14 17 19 18 20 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 1.2104 1.2145 1.4867 1.4978 1.3461 1.4364 1.4608 1.4497 1.4688 1.4505 1.5335 1.5342 1.1073 1.1073 1.5354 1.1091 1.1078 1.5366 1.1071 1.1087 1.1229 1.1132 1.1151 1.1117 1.3845 1.1219 1.4695 1.4506 1.409 1.4049 1.4087 1.4051 1.3946 1.0931 1.3948 1.0926 1.3967 1.0901 1.3966 1.0902 1.3994 1.0895 1.3992 1.0894 1.3978 1.0894 1.398 1.0894 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 5 5 13 4 4 14 7 7 7 8 8 27 6 6 6 9 9 29 6 6 6 10 10 31 3 3 3 7 7 33 3 3 3 8 8 35 3 3 12 11 11 13 1 1 4 2 2 5 4 4 17 5 5 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 11 11 13 15 15 14 16 16 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 37 13 14 14 4 12 12 5 12 12 17 19 19 18 20 20 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 113.139 127.2587 118.8405 108.0145 116.9203 120.438 108.5007 116.5397 120.0558 110.9405 110.0471 109.9122 110.0931 109.8712 105.8534 111.6001 110.1582 110.4323 109.7476 109.1404 105.5825 111.0607 110.3518 109.8268 109.5002 110.0197 105.9556 110.273 111.1355 108.2047 110.1001 110.9454 106.0968 110.357 107.9383 110.742 110.4251 110.5938 106.6885 131.6166 114.7493 113.5809 118.1485 133.8533 107.9969 122.8485 129.5684 107.5108 120.2542 132.3039 107.3755 116.7539 122.6685 120.521 116.7639 122.6693 120.5132 119.2481 120.2497 120.4957 119.2559 120.1893 120.5477 119.2491 120.8427 119.9082 119.2638 120.8033 119.9329 120.5964 119.4645 119.9392 120.5871 119.4771 119.9358 120.6251 119.4172 119.9575 120.6094 119.4329 119.9575 119.7555 120.0913 120.1531 119.7665 120.0973 120.1361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 13 13 15 15 5 5 15 15 5 5 13 13 4 4 16 16 4 4 14 14 8 8 8 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 37 37 11 11 14 14 11 11 13 13 4 4 19 19 4 4 17 17 5 5 20 20 5 5 18 18 15 15 38 38 16 16 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 5 5 5 5 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 7 33 34 7 33 34 8 35 36 8 35 36 12 37 12 37 14 16 14 16 1 12 1 12 17 19 17 19 2 12 2 12 18 20 18 20 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 13 14 13 14 1 4 1 4 2 5 2 5 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 47 -57.2806 -179.6633 64.2291 112.5031 -9.8797 -125.9872 57.6493 -63.1057 -179.552 -113.0767 126.1683 9.722 8.35 -174.5194 177.6194 -5.2499 8.0785 147.3198 147.7717 -72.9871 176.4094 -6.4145 38.3981 -144.4258 174.1729 -3.102 -51.3481 131.377 175.9834 -6.6291 38.4232 -144.1893 171.7455 -5.5994 -53.9237 128.7313 -53.8286 68.3428 -175.4176 68.2583 -169.5703 -53.3308 -175.5443 -53.3729 62.8666 53.8518 175.4772 -68.0731 -68.2083 53.4172 169.8669 175.5915 -62.7831 53.6667 54.8009 177.7907 -65.0665 -67.6064 55.3834 172.5262 177.1349 -59.8753 57.2675 -55.0291 64.2276 -177.9145 -177.151 -57.8943 59.9636 66.7832 -173.96 -56.1022 178.1285 -1.4078 0.9717 -178.5646 -0.4308 -177.3531 179.2176 2.2954 -0.8906 -177.8389 179.5393 2.591 -176.8576 4.0628 0.4795 -178.6001 176.3753 -3.6458 -0.7999 179.179 -177.0259 3.9399 0.3799 -178.6543 176.5214 -3.4613 -0.7268 179.2905 0.142 -179.8849 179.2192 -0.8076 0.2026 -179.8494 179.2333 -0.8187 0.5049 -179.67 -179.4742 0.3509 0.4974 -179.6839 -179.5198 0.2989 -0.4348 179.7035 179.5922 -0.2696 -0.431 179.6936 179.6213 -0.2542 0.1068 179.9685 -179.7174 0.1443 0.076 179.9514 -179.7418 0.1336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 101185 LenC2= 16442 LenP2D= 50809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.83D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.00521 0.00583 0.00844 0.01027 0.01094 0.01129 0.01184 0.01342 0.01435 0.01644 0.01710 0.01855 0.01995 0.02013 0.02052 0.02064 0.02078 0.02098 0.02106 0.02107 0.02108 0.02117 0.02119 0.02125 0.02125 0.02132 0.02134 0.02172 0.02188 0.02273 0.02297 0.02367 0.02625 0.02951 0.03969 0.04233 0.04260 0.04701 0.04862 0.04953 0.05525 0.05701 0.05922 0.06802 0.07972 0.07980 0.08107 0.08141 0.08990 0.09074 0.09271 0.12004 0.12329 0.15776 0.15967 0.15990 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16084 0.16541 0.21555 0.21923 0.21979 0.21999 0.22002 0.22373 0.22572 0.23289 0.23483 0.23640 0.23744 0.24459 0.24921 0.25004 0.25168 0.25412 0.27548 0.28192 0.28250 0.28430 0.30332 0.31040 0.31272 0.31581 0.32037 0.32173 0.32253 0.32407 0.32674 0.32727 0.32826 0.32879 0.32888 0.32908 0.33266 0.33917 0.34475 0.34607 0.34711 0.34795 0.34867 0.34876 0.34881 0.34888 0.35102 0.35150 0.35559 0.36968 0.37835 0.38272 0.40663 0.41213 0.41539 0.41694 0.42041 0.44840 0.44887 0.45264 0.45302 0.45935 0.45962 0.46253 0.46376 0.47666 0.55060 0.72641 0.91814 0.98507 RFO step: Lambda=-1.15488208D-07. 1 2 0.00096544 0.00000083 0.00000038 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.39428 2.40455 2.81509 2.81489 2.55387 2.72181 2.70468 2.71525 2.71617 2.71911 2.92255 2.92310 2.09713 2.08935 2.92300 2.09233 2.08984 2.92156 2.09086 2.09236 2.08377 2.09747 2.09625 2.08458 2.64762 2.08150 2.78612 2.76471 2.68181 2.68026 2.68042 2.68030 2.66610 2.06308 2.66668 2.06268 2.66628 2.06598 2.66585 2.06603 2.67267 2.07053 2.67249 2.07051 2.67171 2.07066 2.67207 2.07055 2.06995 2.06996 1.98170 2.20608 2.09360 1.90247 2.09548 2.16182 1.91431 2.08512 2.14974 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-0.00467 3.13941 -3.14102 0.00305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.004989 0.000965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.475058e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 13 14 9 10 11 5 13 15 14 16 7 8 27 28 9 29 30 10 31 32 33 34 35 36 12 37 13 14 17 19 18 20 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 1.267 1.2724 1.4897 1.4896 1.3515 1.4403 1.4313 1.4368 1.4373 1.4389 1.5465 1.5468 1.1098 1.1056 1.5468 1.1072 1.1059 1.546 1.1064 1.1072 1.1027 1.1099 1.1093 1.1031 1.4011 1.1015 1.4744 1.463 1.4192 1.4183 1.4184 1.4184 1.4108 1.0917 1.4111 1.0915 1.4109 1.0933 1.4107 1.0933 1.4143 1.0957 1.4142 1.0957 1.4138 1.0957 1.414 1.0957 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 5 5 13 4 4 14 7 7 7 8 8 27 6 6 6 9 9 29 6 6 6 10 10 31 3 3 3 7 7 33 3 3 3 8 8 35 3 3 12 11 11 13 1 1 4 2 2 5 4 4 17 5 5 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 11 11 13 15 15 14 16 16 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 37 13 14 14 4 12 12 5 12 12 17 19 19 18 20 20 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 113.5428 126.3989 119.9547 109.0037 120.0624 123.8633 109.682 119.4688 123.1709 110.595 109.2835 110.5367 109.2593 110.2332 106.847 111.4064 110.104 110.7273 109.0127 108.378 107.0897 110.7464 110.7935 109.9253 108.8873 109.0237 107.3828 110.185 109.2826 107.3141 111.939 109.5128 108.4818 110.7229 108.0983 109.088 109.5671 111.1861 108.0888 133.9033 114.1411 111.9546 116.348 134.71 108.942 124.6008 128.975 106.3689 122.386 131.5502 105.9999 118.6103 121.1634 120.2244 118.836 120.9181 120.2449 119.4127 119.6091 120.9607 119.4169 119.6507 120.9195 119.5704 120.1594 120.2693 119.5839 120.0457 120.3701 120.8026 119.1289 120.0672 120.768 119.1694 120.0613 120.6724 119.2072 120.1196 120.6291 119.2359 120.1343 119.3105 120.3853 120.3041 119.3503 120.3643 120.2852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 13 13 15 15 5 5 15 15 5 5 13 13 4 4 16 16 4 4 14 14 8 8 8 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 37 37 11 11 14 14 11 11 13 13 4 4 19 19 4 4 17 17 5 5 20 20 5 5 18 18 15 15 38 38 16 16 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 5 5 5 5 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 7 33 34 7 33 34 8 35 36 8 35 36 12 37 12 37 14 16 14 16 1 12 1 12 17 19 17 19 2 12 2 12 18 20 18 20 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 13 14 13 14 1 4 1 4 2 5 2 5 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 -57.2498 179.3596 61.918 119.0166 -4.3739 -121.8156 57.7619 -62.2618 -179.5683 -118.77 121.2063 3.8998 1.5662 -178.0256 177.6155 -1.9763 0.5266 150.9337 152.2017 -57.3912 177.285 -0.2206 26.9239 -150.5816 164.771 -15.7294 -47.93 131.5696 176.7988 -0.6044 27.7057 -149.6974 162.4488 -17.9212 -51.2968 128.3332 -54.0936 66.9782 -174.786 66.2232 -172.7051 -54.4692 -176.4576 -55.3859 62.8499 53.9357 174.8739 -66.5994 -66.3955 54.5426 173.0694 176.4771 -62.5847 55.9421 54.8012 176.63 -63.0179 -66.9059 54.9228 175.2749 176.8619 -61.3093 59.0428 -55.1348 64.0064 -176.5759 -177.1954 -58.0542 61.3634 65.9351 -174.9237 -55.5061 -177.8656 2.0521 1.7328 -178.3495 2.4247 179.7835 -177.5135 -0.1547 3.473 -179.4575 -176.605 0.4645 178.9722 0.4786 -0.5322 -179.0258 -179.7008 -0.0387 -0.2092 179.4529 179.0142 0.307 -0.6184 -179.3256 -179.7449 0.0654 -0.1201 179.6903 0.9333 -179.4628 179.4061 -0.99 0.9267 -179.4982 179.6172 -0.8078 0.565 -179.7578 -179.0967 0.5805 0.565 -179.7301 -179.2448 0.4602 -0.584 179.3541 179.8158 -0.2461 -0.4894 179.3703 179.9393 -0.2009 -0.1733 179.8885 -179.8475 0.2143 -0.2643 179.8759 -179.9666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.2435999999998 AuxInfo=1/0/N:25,26,6,21,23,22,24,7,8,17,19,18,20,9,10,11,15,16,12,13,14,3,4,5,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)(20,21)(23,24)(25,26)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:47O1O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s3s8;s3;s11;s1s4s12;s2s5s12;s4;s5;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724069 0.000000 4.245203 3.438367 0.000000 2.348871 3.498695 4.852417 0.000000 3.497758 2.330198 4.639022 1.436410 0.000000 6.859196 5.251561 2.919587 7.409106 6.958595 0.000000 6.269466 3.853176 2.479864 6.372094 5.718182 1.533459 0.000000 5.982602 5.541895 2.491177 6.984389 6.834454 1.534201 2.527237 0.000000 5.365623 2.933364 1.486725 5.406929 4.790058 2.538202 1.535408 2.946723 0.000000 5.034912 4.922824 1.497794 6.109221 6.064121 2.531688 2.936831 1.536647 2.490752 0.000000 2.907924 3.228832 1.346143 3.659626 3.724552 4.104176 3.526114 3.462539 2.538846 2.449622 0.000000 2.427042 2.439439 2.490872 2.363232 2.352490 5.121123 4.203921 4.700937 3.173287 3.799382 1.384484 0.000000 1.210443 3.560922 3.758894 1.460767 2.344124 6.404250 5.585612 5.776069 4.623963 4.851071 2.448598 1.469458 0.000000 3.546498 1.214489 3.283868 2.357867 1.468784 5.561393 4.325726 5.519694 3.323986 4.757879 2.608442 1.450626 2.362377 0.000000 2.955773 4.699750 6.109166 1.449689 2.459764 8.526347 7.503793 8.049174 6.691914 7.293130 4.872171 3.651139 2.526078 3.633810 0.000000 4.701289 2.914310 5.757576 2.455430 1.450502 8.029169 6.696794 8.048227 5.700233 7.221396 4.966996 3.636029 3.616755 2.528902 3.144128 0.000000 2.881846 5.897902 6.768586 2.434294 3.729035 9.280840 8.419833 8.597806 7.578197 7.776264 5.445396 4.422172 3.027313 4.749196 1.408978 4.386741 0.000000 5.900141 2.852093 6.174299 3.723866 2.434875 8.073944 6.624324 8.354964 5.770305 7.671806 5.640198 4.419058 4.741157 3.044689 4.370637 1.408687 5.691404 0.000000 4.254463 5.022822 6.951156 2.504826 2.860831 9.114081 7.969417 8.805335 7.315068 8.209127 5.822117 4.546575 3.693940 4.175566 1.404926 3.215429 2.443284 4.140242 0.000000 5.023995 4.200871 6.743452 2.855142 2.505694 9.217039 7.949755 9.115012 6.841378 8.150037 5.838689 4.519268 4.147520 3.683394 3.231856 1.405089 4.182841 2.443078 3.387855 0.000000 4.150369 7.104058 8.078331 3.718286 4.873913 10.483314 9.622959 9.788224 8.872207 9.052816 6.759303 5.748835 4.377057 6.000883 2.418720 5.372962 1.394588 6.594796 2.803886 5.038960 0.000000 7.106709 4.112460 7.443493 4.867375 3.719281 9.298400 7.830815 9.652324 6.959932 8.935079 6.950909 5.741340 5.989300 4.388677 5.357521 2.418778 6.601186 1.394835 4.990946 2.803792 7.374241 0.000000 5.191608 6.405575 8.234047 3.765498 4.254289 10.342067 9.239617 9.974005 8.654217 9.427679 7.066839 5.847019 4.860003 5.564647 2.417063 4.476898 2.802980 5.327495 1.396714 4.405111 2.419457 5.989256 0.000000 6.406964 5.134310 7.921311 4.247002 3.766440 10.300702 8.972586 10.314435 7.866278 9.349023 7.114695 5.820814 5.537736 4.851786 4.484988 2.417246 5.367417 2.803055 4.389562 1.396552 6.034983 2.419592 5.189442 0.000000 5.156731 7.327296 8.738188 4.242586 5.090874 10.975505 9.999126 10.426846 9.357932 9.811655 7.477760 6.359290 5.141992 6.348074 2.795372 5.415514 2.426869 6.446967 2.427742 5.136446 1.399361 7.113329 1.397841 5.959426 0.000000 7.329363 5.105514 8.234305 5.083215 4.243490 10.343694 8.926991 10.561804 7.924549 9.706308 7.602987 6.341359 6.328116 5.142722 5.409798 2.795358 6.469763 2.426819 5.099753 2.427563 7.135321 1.399184 5.930860 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0.21154 0.51925 0.25255 0.51938 0.25277 0.51910 0.25252 0.51897 0.25187 0.52006 0.25023 0.52000 0.24990 5.5368 0.1453 0.2539 5.5445 -110.1850 -154.5042 -149.6813 -4.7546 -3.3194 0.6071 27.9385 -16.3807 -11.5578 -4.7546 -3.3194 0.6071 126.4527 -0.5472 10.8867 -38.1466 -37.6909 -16.8089 -9.8750 -5.5006 12.0464 5.3814 -9201.5205 -3658.7750 -882.2506 91.5069 19.9846 65.7353 -95.9457 105.4818 -187.4811 -2086.4034 -1751.9474 -775.9108 -80.2332 47.3662 44.9378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:25,26,6,21,23,22,24,7,8,17,19,18,20,9,10,11,15,16,12,13,14,3,4,5,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)(20,21)(23,24)(25,26)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:47O1O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s3s8;s3;s11;s1s4s12;s2s5s12;s4;s5;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851396 0.000000 4.235831 3.547827 0.000000 2.390247 3.561518 4.854590 0.000000 3.555634 2.375760 4.669966 1.440321 0.000000 6.892215 5.413157 2.932449 7.469191 7.073152 0.000000 6.327972 4.010293 2.490349 6.444519 5.841324 1.546546 0.000000 5.977610 5.695871 2.497756 7.009373 6.914571 1.546835 2.543128 0.000000 5.387515 3.043128 1.489679 5.439120 4.851869 2.555493 1.546786 2.962229 0.000000 4.980079 5.026872 1.489576 6.085706 6.078962 2.545021 2.946771 1.546021 2.492120 0.000000 2.906095 3.293481 1.351451 3.627394 3.707427 4.167232 3.578502 3.527556 2.536705 2.460810 0.000000 2.475658 2.495801 2.532864 2.326285 2.316380 5.218604 4.296000 4.788776 3.212725 3.833171 1.401059 0.000000 1.266998 3.641725 3.770987 1.431257 2.337856 6.479808 5.669508 5.826515 4.655305 4.841245 2.443411 1.474354 0.000000 3.626307 1.272434 3.368314 2.352651 1.437338 5.701686 4.463346 5.642178 3.418685 4.831787 2.643389 1.463020 2.390507 0.000000 3.000472 4.792484 6.142523 1.436850 2.492486 8.652650 7.643163 8.130427 6.764403 7.301190 4.881451 3.656991 2.530780 3.653402 0.000000 4.786277 2.959619 5.856355 2.486771 1.438891 8.184827 6.856490 8.170106 5.829239 7.302282 4.998428 3.641280 3.632960 2.529723 3.108367 0.000000 2.971339 6.007958 6.835590 2.455888 3.762582 9.443085 8.592789 8.721697 7.674707 7.817534 5.499704 4.472235 3.077562 4.796693 1.419154 4.346220 0.000000 6.005292 2.950092 6.353054 3.755698 2.459882 8.314602 6.862574 8.554826 5.993104 7.840906 5.734218 4.474642 4.787242 3.096224 4.330161 1.418415 5.647125 0.000000 4.279938 5.113379 6.975478 2.487042 2.912035 9.238830 8.106219 8.875050 7.389208 8.210924 5.820766 4.539727 3.689245 4.183147 1.418331 3.172556 2.460107 4.059576 0.000000 5.098760 4.220645 6.815386 2.902087 2.485833 9.344868 8.087873 9.209165 6.941002 8.196963 5.843042 4.503909 4.145735 3.670244 3.183665 1.418354 4.096736 2.459740 3.370589 0.000000 4.231452 7.228515 8.154518 3.747241 4.925960 10.664212 9.814077 9.924189 8.983783 9.103690 6.825992 5.809511 4.434088 6.057569 2.443564 5.332078 1.410837 6.529792 2.826008 4.961052 0.000000 7.223053 4.198838 7.645026 4.916603 3.750849 9.566237 8.093686 9.877071 7.207169 9.129466 7.057248 5.805379 6.042383 4.445473 5.314357 2.443245 6.533606 1.411146 4.916031 2.825971 7.276753 0.000000 5.231968 6.511324 8.276547 3.768852 4.316535 10.492588 9.400879 10.066207 8.747639 9.447324 7.090351 5.865103 4.879112 5.590109 2.444899 4.431187 2.829006 5.225325 1.410935 4.376909 2.440676 5.872909 0.000000 6.495578 5.169784 8.036194 4.304373 3.768780 10.472672 9.152958 10.449365 8.013329 9.440617 7.149875 5.831409 5.553274 4.863529 4.432493 2.444890 5.257555 2.829271 4.359872 1.410707 5.913343 2.441255 5.127176 0.000000 5.222535 7.454758 8.807933 4.268769 5.159403 11.155782 10.189929 10.552686 9.472985 9.856806 7.534677 6.410404 5.190228 6.400162 2.832177 5.376638 2.456488 6.361595 2.454547 5.086396 1.414315 6.997553 1.413810 5.861027 0.000000 7.443032 5.170288 8.409550 5.147265 4.270139 10.580824 9.164431 10.758750 8.138375 9.867347 7.686619 6.389703 6.372563 5.186444 5.365683 2.831423 6.378376 2.456254 5.049942 2.453985 7.016123 1.414223 5.834729 1.413999 6.781402 0.000000 7.517686 5.833712 3.359633 8.086459 7.641772 1.109753 2.181039 2.180980 2.844840 2.833555 4.694952 5.782949 7.092318 6.225164 9.349382 8.667764 10.129075 8.767049 9.995130 9.778938 11.403817 9.948235 11.292301 10.850552 11.949148 10.935329 0.000000 7.674748 6.174647 3.930647 8.238809 7.827264 1.105638 2.194070 2.190452 3.516669 3.506478 5.077038 6.068166 7.285634 6.496962 9.342635 8.944392 10.153993 8.994500 9.828236 10.162889 11.311855 10.247561 11.031103 11.283716 11.727468 11.330896 1.779097 0.000000 6.009973 3.918902 2.786798 6.060487 5.497792 2.189721 1.107213 2.847307 2.175852 3.382259 3.553366 4.094651 5.354094 4.239298 7.128675 6.581752 8.106328 6.593156 7.476231 7.865833 9.243407 7.882152 8.708263 8.969080 9.525799 8.985746 3.098320 2.507829 0.000000 7.240282 4.211797 3.433995 7.088787 6.297218 2.196691 1.105898 3.508565 2.166610 3.937801 4.498860 5.045678 6.468318 4.932635 8.292893 7.143102 9.340751 6.934676 8.641657 8.420069 10.553758 8.060481 9.951075 9.365117 10.841349 9.214192 2.493633 2.563953 1.780055 0.000000 6.710335 6.767355 3.444051 7.954953 7.945469 2.198192 3.509580 1.106435 3.955352 2.172977 4.429780 5.756547 6.703333 6.690327 9.052458 9.212646 9.543172 9.634767 9.851791 10.205761 10.728482 10.951208 11.010088 11.457964 11.420415 11.805577 2.495261 2.559229 3.868927 4.360766 0.000000 5.610798 5.716519 2.787796 6.688031 6.685537 2.187695 2.841538 1.107228 3.388353 2.175335 3.492701 4.633305 5.524687 5.528590 7.674850 8.012770 8.246305 8.432158 8.347442 9.076327 9.362742 9.801971 9.460595 10.360219 9.931851 10.694870 3.096995 2.504080 2.699360 3.863246 1.783857 0.000000 5.221716 1.979537 2.126017 4.805224 4.003033 3.525112 2.209742 3.963492 1.102684 3.433260 2.657427 2.811869 4.281471 2.578435 6.127988 4.859521 7.165757 4.920492 6.641793 6.030264 8.457576 6.120833 8.025550 7.043672 8.846894 7.091256 3.860317 4.373983 2.508252 2.537956 5.001138 4.213081 0.000000 6.069782 3.632795 2.106006 6.153925 5.542612 2.821529 2.184355 3.343359 1.109935 2.730847 3.224306 3.952239 5.370025 4.122324 7.539217 6.382353 8.407066 6.511619 8.229964 7.400399 9.759171 7.613320 9.611629 8.388768 10.311236 8.491052 2.659624 3.840615 3.092495 2.490383 4.147052 4.041901 1.795503 0.000000 5.712192 5.421596 2.115650 6.740867 6.655996 2.817487 3.339429 2.183905 2.745445 1.109290 3.171304 4.480696 5.537784 5.366802 8.031691 7.765471 8.541919 8.260870 8.984108 8.602655 9.873356 9.471016 10.260452 9.775793 10.670453 10.176726 2.653566 3.834687 4.044786 4.140393 2.491844 3.091783 3.732368 2.514428 0.000000 4.476741 5.580056 2.123770 5.977245 6.229747 3.511970 3.947057 2.199937 3.432024 1.103114 2.529499 3.913950 4.615213 5.143806 7.095327 7.516023 7.419848 8.226186 8.115413 8.287103 8.668845 9.532199 9.273239 9.589723 9.529415 10.159691 3.847393 4.359530 4.204979 4.983393 2.534732 2.499987 4.240025 3.717928 1.790883 0.000000 2.422892 4.324983 2.063328 3.877336 4.325785 4.669203 4.378779 3.684409 3.474370 2.561964 1.101485 2.080910 2.485594 3.510836 4.972699 5.655238 5.313960 6.551784 6.054453 6.334799 6.600892 7.865685 7.211660 7.691247 7.457080 8.376352 5.201093 5.537292 4.319261 5.382508 4.401633 3.559109 3.737913 4.067530 3.321506 2.140238 0.000000 2.423050 6.148427 6.511467 2.664962 4.078681 9.223265 8.498810 8.385349 7.493881 7.368944 5.161105 4.312589 2.851831 4.897978 2.176435 4.779205 1.091733 6.154652 3.445485 4.489653 2.183371 7.078370 3.920628 5.699645 3.449487 6.895570 9.846144 9.993377 8.112629 9.311061 9.132834 7.981282 7.098568 8.145998 8.033585 6.868672 4.815755 0.000000 6.151962 2.441312 5.927526 4.075187 2.670666 7.589269 6.090047 7.961137 5.398095 7.409023 5.475066 4.335252 4.902289 2.891554 4.757734 2.176048 6.143462 1.091525 4.447177 3.445231 7.059268 2.183043 5.656054 3.920724 6.863456 3.448882 8.073357 8.191681 5.776822 6.079923 9.058040 7.824657 4.310210 5.977440 7.858750 7.897083 6.385646 6.643958 0.000000 4.767069 4.508731 6.780606 2.725998 2.582096 8.862629 7.619960 8.677283 6.980582 8.101480 5.761599 4.447571 3.940945 3.788012 2.182884 2.699649 3.450851 3.270067 1.093269 3.254424 3.919217 4.171122 2.177395 4.150238 3.444721 4.551807 9.613339 9.412777 6.974625 8.042299 9.706631 8.177355 6.144464 7.831414 8.856297 8.152114 6.180939 4.347918 3.529938 0.000000 4.487115 4.703427 6.782937 2.570862 2.720370 9.480751 8.341071 9.168496 7.135417 8.069783 5.683513 4.397300 3.738075 3.909698 2.727675 2.181709 3.328154 3.449622 3.276908 1.093297 4.241660 3.919232 4.193419 2.178288 4.615459 3.445069 9.924251 10.334239 8.123446 8.796609 10.110682 9.015870 6.336082 7.596102 8.490803 8.017512 5.995142 3.587410 4.346561 3.505016 0.000000 4.688083 8.161686 8.809161 4.620671 5.886418 11.352632 10.600178 10.502005 9.747922 9.645527 7.465136 6.563032 5.123197 6.955564 3.433099 6.311473 2.167004 7.554352 3.921662 5.834806 1.095676 8.271445 3.436285 6.743007 2.180269 7.921012 12.078152 12.011226 10.054246 11.392764 11.235394 9.939654 9.293503 10.492335 10.399090 9.105805 7.102999 2.505969 8.109552 5.014852 5.009495 0.000000 8.158836 4.669052 8.203592 5.877660 4.625264 9.864176 8.350421 10.327997 7.589642 9.684744 7.752082 6.568128 6.946315 5.142733 6.288394 3.432958 7.550989 2.167715 5.781287 3.921622 8.260636 1.095668 6.688847 3.436701 7.888520 2.180115 10.218683 10.480408 8.149807 8.176635 11.410462 10.274411 6.488813 7.962158 9.998116 10.180878 8.632070 8.123562 2.506148 4.931990 5.014869 9.276102 0.000000 6.231868 7.003690 9.008921 4.651268 4.960929 11.063561 9.910139 10.739510 9.356878 10.216527 7.891178 6.649860 5.798482 6.218785 3.434411 4.915420 3.924730 5.454246 2.167998 4.931730 3.436780 5.960638 1.095743 5.477277 2.180432 5.974391 11.889429 11.536264 9.163415 10.381312 11.710040 10.102894 8.583323 10.246122 11.045675 10.110299 8.091290 5.016331 5.829086 2.496752 4.935880 4.346820 6.647265 0.000000 6.984343 6.163678 8.843495 4.948219 4.650361 11.385446 10.111668 11.285469 8.912900 10.201280 7.900905 6.608192 6.175763 5.776595 4.922219 3.434521 5.496706 3.924937 4.922159 2.168059 6.016916 3.437244 5.488497 1.095687 6.016181 2.180714 11.739807 12.228888 9.950803 10.359841 12.263692 11.206454 7.982961 9.245611 10.506760 10.275723 8.346537 5.882983 5.016374 4.899667 2.498645 6.720779 4.347055 5.859352 0.000000 6.217143 8.513873 9.864478 5.364116 6.229905 12.163705 11.212544 11.540867 10.538559 10.882919 8.592208 7.491508 6.260007 7.479696 3.927543 6.375266 3.448466 7.291133 3.446508 6.020270 2.183420 7.827114 2.182098 6.657153 1.095369 7.544245 12.981640 12.700409 10.512122 11.862278 12.389885 10.878559 9.915851 11.391690 11.716019 10.525394 8.477477 4.355707 7.801690 4.348978 5.563396 2.517322 8.676640 2.516377 6.715423 0.000000 8.501165 6.163961 9.440746 6.216974 5.365499 11.561472 10.129527 11.790868 9.112016 10.895963 8.751437 7.470028 7.450953 6.255904 6.362613 3.926796 7.307919 3.448249 5.980017 3.445944 7.845674 2.183118 6.625572 2.182071 7.541429 1.095375 11.878692 12.305532 9.976569 10.115591 12.836493 11.751730 8.057260 9.410386 11.163696 11.207802 9.446962 7.835966 4.355040 5.495700 4.349650 8.711332 2.516783 6.665619 2.516472 8.214845 0.000000 0.3174523 0.1223370 0.0962647 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= 286 286 287 287 287 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 101185 LenC2= 16384 LenP2D= 50501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.13D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 285 286 286 286 286 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1125.51506028650 -1125.16211219557 0.352948090926 -1125.86783795120 -0.705725755633 -1125.99872017844 -0.130882227241 -1126.03441797712 -0.035697798676 -1126.04166840875 -0.007250431632 -1126.04249524719 -0.000826838436 -1126.04254288610 -0.000047638910 -1126.04256171389 -0.000018827790 -1126.04308230764 -0.000520593751 -1126.04309269950 -0.000010391859 -1126.04308895529 0.000003744211 -1126.04309353472 -0.000004579430 -1126.04309373432 -0.000000199602 -1126.04309373870 -0.000000004379 -1126.04309373964 -0.000000000940 -1126.04309373978 -0.000000000137 -1126.04309373990 -0.000000000126 -1126.04309374 18 1.121299684832e+03 -7.103657379692e+03 2.615697749145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 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. 2.17833608e+00 5.71823311e-02 9.98790549e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005491858 -0.069161143 -0.034539788 0.036229472 0.064135293 0.027237586 0.010388361 -0.007255180 -0.001938676 0.005122349 -0.008041382 0.012602163 0.004115100 0.004679892 -0.015126520 0.007519476 -0.000314687 0.006806802 0.001179239 0.002879006 0.006625000 0.004806287 -0.006229867 0.000560301 -0.011430819 0.013849053 0.001683938 -0.000452634 0.000297955 -0.007242702 0.004164458 -0.009409217 -0.010760476 -0.017397575 0.000269965 0.002841752 -0.009193612 0.061493888 0.022852633 -0.041048412 -0.051099816 -0.011711923 0.010231820 0.005376301 -0.012710938 0.011760342 -0.009070829 0.008667040 0.004207992 -0.002142215 -0.009737329 0.007382902 -0.000019639 0.007441104 0.005809963 0.009346179 0.004019114 0.000527739 -0.010593433 -0.005518847 -0.002589468 -0.008116388 -0.003887695 0.001889017 0.008137331 0.004357706 -0.004329802 0.000976883 0.007796706 -0.006707011 0.001153566 -0.005767776 -0.008869866 -0.005784935 0.003100961 -0.006726737 0.008660618 -0.000228203 -0.000538408 0.000941427 -0.002082507 0.000042931 -0.000289366 -0.000431180 -0.000628725 -0.000680312 -0.002247348 -0.000477196 0.000381577 -0.002005546 -0.000132492 0.000568116 -0.001522262 -0.001946274 0.001263073 -0.001101649 0.008437422 -0.009534416 -0.005799039 0.002008871 -0.004109133 0.000685244 -0.001201195 -0.001203831 0.003793020 -0.002500598 0.004871161 0.003395145 -0.000444592 0.010988987 0.006746035 -0.000931182 0.001842772 0.001008587 -0.001953705 -0.001276460 -0.000359689 0.001560578 0.001955470 -0.000026192 0.000764026 -0.002440758 -0.000318859 -0.001163678 -0.003185725 -0.002565318 0.000930299 0.003227266 0.002774998 -0.001838458 0.001228972 0.003678306 -0.003249727 -0.000222361 -0.002739774 -0.004957692 -0.002785344 0.001608794 -0.003860645 0.004441684 0.000087301 0.069161143 0.013347008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1126.05991772553 -1126.06008124820 -0.000163522669 -1126.06008158922 -0.000000341020 -1126.06008266715 -0.000001077936 -1126.06054949248 -0.000466825325 -1126.06055422578 -0.000004733301 -1126.06054926144 0.000004964339 -1126.06055868154 -0.000009420096 -1126.06055892747 -0.000000245935 -1126.06055894698 -0.000000019511 -1126.06055894824 -0.000000001256 -1126.06055894843 -0.000000000190 -1126.06055894845 -0.000000000026 -1126.06055894843 0.000000000026 -1126.06055895 14 1.120437146253e+03 -7.067573222164e+03 2.598119367758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -18.738913 -18.733565 -14.070083 -14.069011 -14.068047 -10.006628 -9.999705 -9.973266 -9.958087 -9.949966 -9.949199 -9.935135 -9.918225 -9.915718 -9.912099 -9.909696 -9.903712 -9.903285 -9.902606 -9.902548 -9.902100 -9.901086 -9.900396 -9.900147 -9.898749 -9.898147 -0.980100 -0.939889 -0.916503 -0.904674 -0.805422 -0.778971 -0.757475 -0.749102 -0.729896 -0.710133 -0.684260 -0.673248 -0.671230 -0.654562 -0.645918 -0.597580 -0.593206 -0.561523 -0.560010 -0.549569 -0.544855 -0.528639 -0.508410 -0.502331 -0.489713 -0.478954 -0.456734 -0.444504 -0.433468 -0.431101 -0.424061 -0.422655 -0.412614 -0.401046 -0.395918 -0.393296 -0.387971 -0.385752 -0.382760 -0.376083 -0.370483 -0.368730 -0.363275 -0.356139 -0.348131 -0.345937 -0.335110 -0.327961 -0.323402 -0.318727 -0.314266 -0.312655 -0.303553 -0.302461 -0.299810 -0.297336 -0.294227 -0.276751 -0.247530 -0.225954 -0.221218 -0.217334 -0.210756 -0.201668 -0.194989 -0.173922 -0.080540 -0.041465 -0.036341 -0.034260 -0.026301 -0.003913 0.055124 0.059993 0.072217 0.074646 0.080327 0.088446 0.095550 0.098079 0.100558 0.103263 0.107474 0.111335 0.116969 0.131946 0.134551 0.136931 0.137409 0.144530 0.146502 0.146785 0.148612 0.151997 0.155737 0.164032 0.166996 0.172191 0.173448 0.177131 0.181442 0.185776 0.193328 0.195821 0.201994 0.210643 0.217535 0.223438 0.229244 0.231779 0.235334 0.237416 0.242423 0.254352 0.259327 0.262434 0.267483 0.272382 0.276294 0.281097 0.282824 0.285658 0.289070 0.296976 0.298957 0.308752 0.310610 0.316735 0.319355 0.329606 0.334275 0.339482 0.343574 0.350772 0.352069 0.354413 0.359263 0.360918 0.364359 0.371378 0.374657 0.377851 0.380627 0.387939 0.390560 0.392234 0.395509 0.398574 0.402053 0.411108 0.417461 0.419153 0.428938 0.432753 0.436916 0.439226 0.441479 0.447239 0.451615 0.455619 0.461798 0.466774 0.471492 0.475045 0.482131 0.489026 0.496159 0.503028 0.519598 0.529873 0.539054 0.546130 0.553542 0.580470 0.584045 0.595401 0.610731 0.614742 0.621674 0.633396 0.639306 0.644233 0.648338 0.660533 0.674305 0.675115 0.686840 0.707609 0.708523 0.716905 0.733021 0.748512 0.771836 0.790097 0.799093 0.815373 0.822484 0.839560 0.846120 0.866814 0.874474 0.909768 0.911876 0.916444 0.920674 0.929491 0.938085 0.949803 0.956360 0.961028 0.972766 0.976194 0.990698 0.995410 1.001226 1.014082 1.033469 1.041315 1.045182 1.053336 1.059825 1.083148 1.090682 1.096250 1.109440 1.120570 1.123308 1.138143 1.144295 1.154260 1.159361 1.180377 1.182259 1.202131 1.222501 1.275891 1.292224 1.304837 1.330481 1.346067 1.385208 1.417026 1.434484 1.487578 1.493753 1.519225 1.557360 1.570766 1.699972 1.777434 22.281319 22.333493 22.357684 22.465737 22.537141 22.554406 22.558225 22.563489 22.567752 22.578636 22.589335 22.613635 22.636269 22.644031 22.650817 22.656993 22.679973 22.691314 22.735524 22.777192 22.779481 31.493017 31.535269 31.553205 41.558571 41.593856 29.117230 29.117555 22.045478 22.045275 22.046145 15.955937 15.955513 15.954961 15.957906 15.956228 15.956262 15.956819 15.957815 15.951919 15.958419 15.957841 15.955540 15.954728 15.955887 15.955622 15.954732 15.955876 15.956139 15.954591 15.956168 15.954549 2.010378 2.573488 2.483404 1.909933 1.891299 1.519780 1.476075 1.725316 1.602374 1.450741 1.623399 1.610910 1.615829 1.822971 1.700179 1.563161 1.432340 1.560022 1.766659 1.480823 1.458408 1.519956 1.519323 1.313496 1.374473 1.263075 1.278777 1.326230 1.316371 1.254197 1.257004 1.224555 1.336981 1.132368 1.450748 1.326585 1.334860 1.358356 1.411235 1.528788 1.309987 1.247693 1.853028 1.386380 1.951144 1.646165 1.279435 1.149558 1.269521 1.298284 1.403033 1.389176 1.351924 1.182994 1.371993 1.358923 1.307073 1.692111 1.414485 1.430156 1.209951 2.032935 1.512592 2.277560 1.753445 1.889028 1.848964 1.807220 1.375346 1.486884 1.455330 2.031734 1.748219 2.601193 1.397315 1.719411 1.122591 1.359689 1.462571 1.475147 1.466523 1.303033 1.514792 1.605056 1.360761 1.109911 1.155511 1.341290 1.241424 1.221850 1.561909 1.210171 1.509175 1.411179 1.632903 1.577194 1.467931 1.577506 1.360716 1.382537 1.332808 1.797946 1.783565 1.272818 1.382308 1.419325 1.061901 1.419708 1.814855 1.472479 1.576537 1.530629 1.351054 1.238818 1.479924 1.283244 1.630717 1.322875 1.470037 1.407974 1.541726 1.374373 1.793653 1.491409 1.516387 1.879159 1.511526 1.443999 1.368172 1.573884 1.661647 1.921684 1.834696 1.755154 1.698236 1.803683 1.867842 1.706761 1.758396 1.980242 1.646060 1.710321 1.598667 1.586897 1.887476 2.014713 1.995315 2.092797 2.153593 1.899202 1.838331 1.676098 1.878262 1.899704 1.947904 2.154580 1.943798 1.991202 2.105891 2.086938 2.196892 2.094758 2.250292 1.997982 1.842165 2.148035 2.377157 2.559836 2.266315 2.112966 1.949350 2.119624 1.918825 2.376565 2.347107 2.443332 2.381834 2.110038 2.636654 2.967595 2.139722 2.508748 2.034972 2.177981 1.841999 1.844906 1.696682 2.551190 2.879452 2.529640 2.287826 2.653649 2.400743 2.478174 2.412694 2.574286 2.593012 2.909068 2.480717 2.758064 2.623912 2.964383 2.891040 2.850363 2.972232 2.898711 2.949967 2.888627 2.907314 2.891792 2.810606 2.958503 2.974533 2.932860 3.025938 2.856307 2.949149 3.051018 2.956725 2.865569 2.869806 2.812730 2.698974 2.743965 2.834942 2.718012 2.799675 2.726402 2.708844 2.825816 2.720730 2.574942 2.746730 2.772660 2.628892 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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 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13251 0.85920 0.97120 0.86226 1.29364 1.03468 1.05230 0.44321 0.25514 0.36153 1.13249 0.85920 0.96772 0.87494 1.23397 1.06974 1.08031 0.39831 0.28864 0.38632 1.15921 0.83104 0.82724 0.69118 0.96797 1.01024 1.08852 0.03954 0.12350 0.31040 1.15927 0.83085 0.82246 0.79558 1.01132 0.90163 1.12717 0.12941 0.12111 0.35990 1.15928 0.83084 0.82298 0.79802 0.97606 0.89251 1.16696 0.09830 0.11080 0.40662 1.17429 0.81429 0.72319 0.62418 0.88217 0.86820 0.90655 0.13395 0.09291 0.18560 1.17429 0.81427 0.72481 0.61417 0.86958 0.91587 0.87638 0.07553 0.18859 0.12264 1.17429 0.81427 0.72474 0.61860 0.89983 0.88950 0.87189 0.13489 0.13608 0.10951 1.17430 0.81412 0.73079 0.68144 0.97853 0.79276 0.87202 0.19148 0.08119 0.12963 1.17433 0.81419 0.73537 0.64260 0.82279 0.90386 0.90463 0.08515 0.18817 0.12637 1.17443 0.81399 0.76983 0.46206 0.87994 0.90974 0.78734 -0.00747 0.15623 0.18402 1.17413 0.81402 0.73133 0.45614 0.89130 0.88997 0.89698 -0.02353 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0.75371 0.53562 0.88039 0.85094 0.87544 0.17778 0.13910 0.05349 1.17441 0.81418 0.75393 0.53648 0.87150 0.89120 0.84343 0.13606 0.13618 0.09665 0.51264 0.29297 0.51431 0.25622 0.51185 0.27000 0.51227 0.27081 0.51245 0.27582 0.51180 0.27005 0.49932 0.17279 0.51246 0.27725 0.51231 0.26404 0.51513 0.25948 0.50792 0.22400 0.50973 0.20572 0.51054 0.20951 0.51456 0.21978 0.51427 0.21823 0.51595 0.25875 0.51599 0.25889 0.51597 0.25859 0.51586 0.25791 0.51588 0.25708 0.51585 0.25674 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.265653 -0.291650 -0.048820 -0.258701 -0.262374 -0.405338 -0.376120 -0.373604 -0.446261 -0.397467 -0.130118 -0.018696 0.086204 0.143873 0.441851 0.434343 -0.377080 -0.374890 -0.356316 -0.354680 -0.218801 -0.217486 -0.210942 -0.210481 -0.255061 -0.254018 0.194393 0.229470 0.218154 0.216914 0.211733 0.218144 0.327886 0.210288 0.223657 0.225385 0.268075 0.284544 0.279955 0.265661 0.267494 0.225294 0.225117 0.225443 0.226236 0.227036 0.227408 0.00000 1.78646887e+00 7.91043153e-02 1.43702575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5408 0.2011 0.3653 4.5599 -107.4101 -156.7419 -148.7127 -5.4006 -3.2083 0.5314 30.2115 -19.1204 -11.0911 -5.4006 -3.2083 0.5314 127.8987 -0.6252 8.7792 -47.0875 -40.5604 -18.5310 -13.5516 -5.1476 13.3727 2.6326 -9463.5365 -3649.3335 -868.8753 142.8606 17.4125 87.4016 -109.6899 100.2278 -199.5647 -2110.1081 -1806.1783 -759.8752 -82.2643 40.7910 59.7251 0 -1126.0605589 3.476E-9 2.678E-5 22.4614786,-14.2155212,-8.2459574,-4.0151888,-2.3852818,0.3950745 C01 [X(C21H21N3O2)] 1.7864689 0.0791043 0.1437026 @ -0.000031979 0.000002347 -0.000026582 0.000026811 0.000035896 0.000047514 0.000075472 -0.000008191 0.000047291 -0.000040610 -0.000016010 0.000013835 0.000041936 0.000089607 -0.000051985 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0.000000372 -0.000012049 0.000010315 0.000029108 0.000006339 0.000016626 -0.000015139 0.000014210 0.000011937 -0.000014939 0.000000812 -0.000000434 -0.000003538 0.000003105 -0.000001623 -0.000041204 -0.000003027 0.000016438 -0.000030718 -0.000003172 -0.000013786 0.000024568 -0.000006010 -0.000013106 -0.000005174 0.000000467 0.000011746 0.000006452 0.000001123 0.000014149 -0.000023920 0.000004072 -0.000013985 0.000024392 0.000004546 -0.000005804 -0.000014352 0.000009299 0.000006033 0.000014648 0.000003888 -0.000000533 -0.000020569 0.000008144 0.000000841 0.000021744 326.2435999999998 AuxInfo=1/0/N:25,26,6,21,23,22,24,7,8,17,19,18,20,9,10,11,15,16,12,13,14,3,4,5,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)(20,21)(23,24)(25,26)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:47O1O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s3s8;s3;s11;s1s4s12;s2s5s12;s4;s5;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000211884 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2435999999998 0 1 AuxInfo=1/0/N:25,26,6,21,23,22,24,7,8,17,19,18,20,9,10,11,15,16,12,13,14,3,4,5,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)(20,21)(23,24)(25,26)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:47O1O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s3s8;s3;s11;s1s4s12;s2s5s12;s4;s5;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19219.inp" -scrdir="/scratch/" chk=000211884-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 000211884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000643 0.000124 0.074094 0.025191 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.206431e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2222.9561482136 302 708 302 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:25,26,6,21,23,22,24,7,8,17,19,18,20,9,10,11,15,16,12,13,14,3,4,5,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)(20,21)(23,24)(25,26)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:47O1O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s3s8;s3;s11;s1s4s12;s2s5s12;s4;s5;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851396 0.000000 4.235831 3.547827 0.000000 2.390247 3.561518 4.854590 0.000000 3.555634 2.375761 4.669966 1.440320 0.000000 6.892216 5.413157 2.932449 7.469192 7.073153 0.000000 6.327972 4.010293 2.490349 6.444520 5.841324 1.546546 0.000000 5.977610 5.695871 2.497756 7.009373 6.914571 1.546836 2.543128 0.000000 5.387516 3.043128 1.489679 5.439120 4.851870 2.555493 1.546785 2.962229 0.000000 4.980079 5.026872 1.489577 6.085707 6.078963 2.545021 2.946771 1.546020 2.492121 0.000000 2.906096 3.293481 1.351451 3.627395 3.707427 4.167233 3.578502 3.527556 2.536705 2.460810 0.000000 2.475658 2.495801 2.532865 2.326285 2.316379 5.218605 4.296001 4.788776 3.212725 3.833172 1.401059 0.000000 1.266998 3.641726 3.770987 1.431257 2.337856 6.479808 5.669508 5.826514 4.655305 4.841245 2.443410 1.474353 0.000000 3.626307 1.272434 3.368314 2.352651 1.437338 5.701687 4.463346 5.642178 3.418685 4.831787 2.643389 1.463020 2.390507 0.000000 3.000472 4.792484 6.142523 1.436849 2.492485 8.652650 7.643162 8.130426 6.764403 7.301190 4.881451 3.656990 2.530780 3.653402 0.000000 4.786277 2.959618 5.856355 2.486771 1.438891 8.184827 6.856489 8.170106 5.829239 7.302283 4.998428 3.641280 3.632960 2.529722 3.108367 0.000000 2.971339 6.007958 6.835590 2.455888 3.762581 9.443086 8.592788 8.721697 7.674707 7.817534 5.499704 4.472235 3.077563 4.796693 1.419154 4.346220 0.000000 6.005291 2.950092 6.353054 3.755698 2.459882 8.314602 6.862574 8.554826 5.993104 7.840906 5.734218 4.474641 4.787241 3.096224 4.330160 1.418414 5.647124 0.000000 4.279938 5.113379 6.975478 2.487042 2.912035 9.238831 8.106219 8.875050 7.389209 8.210925 5.820767 4.539727 3.689245 4.183146 1.418332 3.172556 2.460107 4.059575 0.000000 5.098760 4.220645 6.815386 2.902087 2.485833 9.344868 8.087873 9.209166 6.941002 8.196964 5.843042 4.503909 4.145736 3.670244 3.183665 1.418355 4.096736 2.459740 3.370589 0.000000 4.231451 7.228515 8.154517 3.747241 4.925960 10.664212 9.814076 9.924189 8.983783 9.103690 6.825992 5.809511 4.434088 6.057569 2.443564 5.332079 1.410837 6.529791 2.826008 4.961052 0.000000 7.223054 4.198838 7.645026 4.916603 3.750849 9.566237 8.093686 9.877071 7.207169 9.129467 7.057248 5.805379 6.042383 4.445473 5.314357 2.443245 6.533606 1.411147 4.916030 2.825971 7.276753 0.000000 5.231968 6.511324 8.276548 3.768851 4.316535 10.492588 9.400879 10.066207 8.747639 9.447324 7.090352 5.865103 4.879113 5.590109 2.444900 4.431187 2.829006 5.225325 1.410935 4.376909 2.440676 5.872909 0.000000 6.495578 5.169784 8.036194 4.304372 3.768779 10.472672 9.152958 10.449365 8.013328 9.440617 7.149875 5.831409 5.553274 4.863528 4.432493 2.444890 5.257555 2.829270 4.359871 1.410707 5.913343 2.441255 5.127176 0.000000 5.222534 7.454758 8.807932 4.268768 5.159402 11.155782 10.189929 10.552685 9.472985 9.856806 7.534677 6.410404 5.190228 6.400161 2.832177 5.376639 2.456488 6.361594 2.454547 5.086396 1.414315 6.997554 1.413810 5.861027 0.000000 7.443032 5.170288 8.409550 5.147265 4.270139 10.580824 9.164431 10.758750 8.138375 9.867347 7.686619 6.389702 6.372563 5.186444 5.365682 2.831423 6.378376 2.456255 5.049942 2.453985 7.016123 1.414223 5.834729 1.413999 6.781402 0.000000 7.517687 5.833712 3.359633 8.086460 7.641773 1.109752 2.181039 2.180981 2.844840 2.833556 4.694952 5.782949 7.092318 6.225165 9.349382 8.667764 10.129076 8.767049 9.995130 9.778938 11.403817 9.948236 11.292301 10.850552 11.949148 10.935329 0.000000 7.674748 6.174647 3.930648 8.238810 7.827265 1.105638 2.194070 2.190453 3.516669 3.506478 5.077038 6.068167 7.285634 6.496962 9.342635 8.944392 10.153994 8.994500 9.828237 10.162889 11.311855 10.247561 11.031104 11.283716 11.727468 11.330897 1.779097 0.000000 6.009972 3.918902 2.786798 6.060487 5.497792 2.189722 1.107213 2.847307 2.175852 3.382259 3.553366 4.094651 5.354093 4.239297 7.128674 6.581751 8.106327 6.593156 7.476231 7.865833 9.243406 7.882152 8.708262 8.969080 9.525798 8.985746 3.098321 2.507830 0.000000 7.240282 4.211797 3.433995 7.088787 6.297218 2.196691 1.105898 3.508565 2.166610 3.937801 4.498860 5.045678 6.468317 4.932635 8.292892 7.143101 9.340750 6.934675 8.641657 8.420068 10.553758 8.060480 9.951075 9.365116 10.841349 9.214192 2.493632 2.563953 1.780055 0.000000 6.710335 6.767354 3.444051 7.954953 7.945469 2.198192 3.509580 1.106435 3.955352 2.172977 4.429780 5.756547 6.703333 6.690327 9.052458 9.212645 9.543172 9.634766 9.851792 10.205761 10.728482 10.951208 11.010088 11.457964 11.420415 11.805577 2.495262 2.559229 3.868927 4.360766 0.000000 5.610798 5.716519 2.787796 6.688032 6.685537 2.187696 2.841538 1.107228 3.388353 2.175335 3.492701 4.633306 5.524687 5.528590 7.674850 8.012770 8.246305 8.432158 8.347443 9.076327 9.362741 9.801972 9.460596 10.360219 9.931850 10.694871 3.096996 2.504080 2.699360 3.863246 1.783857 0.000000 5.221716 1.979536 2.126017 4.805223 4.003033 3.525112 2.209742 3.963492 1.102684 3.433261 2.657427 2.811869 4.281471 2.578434 6.127987 4.859520 7.165757 4.920492 6.641792 6.030263 8.457575 6.120832 8.025549 7.043671 8.846893 7.091255 3.860318 4.373984 2.508251 2.537956 5.001138 4.213082 0.000000 6.069782 3.632796 2.106007 6.153926 5.542612 2.821529 2.184355 3.343359 1.109935 2.730848 3.224306 3.952239 5.370025 4.122325 7.539218 6.382353 8.407066 6.511620 8.229965 7.400400 9.759171 7.613320 9.611630 8.388768 10.311237 8.491053 2.659624 3.840615 3.092495 2.490383 4.147052 4.041902 1.795504 0.000000 5.712192 5.421596 2.115650 6.740868 6.655996 2.817488 3.339430 2.183905 2.745445 1.109291 3.171304 4.480697 5.537784 5.366803 8.031691 7.765471 8.541919 8.260870 8.984108 8.602656 9.873357 9.471016 10.260452 9.775792 10.670453 10.176726 2.653567 3.834688 4.044786 4.140393 2.491844 3.091784 3.732368 2.514428 0.000000 4.476741 5.580056 2.123770 5.977245 6.229747 3.511970 3.947056 2.199936 3.432023 1.103113 2.529499 3.913951 4.615213 5.143806 7.095327 7.516023 7.419848 8.226186 8.115413 8.287103 8.668845 9.532199 9.273239 9.589723 9.529415 10.159691 3.847393 4.359530 4.204979 4.983392 2.534732 2.499987 4.240025 3.717928 1.790883 0.000000 2.422892 4.324983 2.063328 3.877336 4.325785 4.669204 4.378779 3.684409 3.474370 2.561964 1.101485 2.080910 2.485594 3.510837 4.972698 5.655238 5.313960 6.551784 6.054454 6.334800 6.600892 7.865685 7.211660 7.691247 7.457079 8.376352 5.201093 5.537292 4.319260 5.382508 4.401633 3.559110 3.737912 4.067530 3.321507 2.140238 0.000000 2.423050 6.148427 6.511467 2.664962 4.078681 9.223266 8.498810 8.385350 7.493881 7.368945 5.161106 4.312588 2.851832 4.897978 2.176435 4.779206 1.091733 6.154651 3.445485 4.489654 2.183371 7.078370 3.920628 5.699644 3.449486 6.895569 9.846144 9.993378 8.112628 9.311061 9.132835 7.981282 7.098567 8.145998 8.033585 6.868672 4.815756 0.000000 6.151962 2.441312 5.927526 4.075187 2.670666 7.589269 6.090047 7.961137 5.398096 7.409023 5.475066 4.335252 4.902289 2.891553 4.757734 2.176048 6.143461 1.091525 4.447177 3.445231 7.059268 2.183043 5.656054 3.920723 6.863456 3.448882 8.073357 8.191682 5.776822 6.079923 9.058040 7.824657 4.310209 5.977440 7.858750 7.897083 6.385646 6.643957 0.000000 4.767069 4.508731 6.780606 2.725998 2.582096 8.862629 7.619960 8.677284 6.980582 8.101480 5.761599 4.447571 3.940945 3.788012 2.182884 2.699649 3.450851 3.270066 1.093268 3.254424 3.919217 4.171122 2.177395 4.150237 3.444720 4.551807 9.613340 9.412778 6.974625 8.042299 9.706631 8.177356 6.144463 7.831414 8.856297 8.152115 6.180939 4.347917 3.529939 0.000000 4.487115 4.703427 6.782937 2.570862 2.720370 9.480751 8.341071 9.168496 7.135417 8.069783 5.683513 4.397299 3.738075 3.909698 2.727675 2.181709 3.328154 3.449622 3.276908 1.093297 4.241661 3.919232 4.193419 2.178288 4.615459 3.445068 9.924252 10.334239 8.123445 8.796608 10.110681 9.015871 6.336081 7.596102 8.490803 8.017512 5.995142 3.587410 4.346561 3.505017 0.000000 4.688083 8.161686 8.809161 4.620670 5.886418 11.352633 10.600178 10.502005 9.747922 9.645527 7.465137 6.563032 5.123197 6.955564 3.433099 6.311473 2.167004 7.554351 3.921662 5.834806 1.095676 8.271445 3.436285 6.743007 2.180268 7.921012 12.078153 12.011227 10.054246 11.392764 11.235394 9.939655 9.293502 10.492335 10.399090 9.105806 7.102999 2.505968 8.109552 5.014852 5.009495 0.000000 8.158837 4.669052 8.203593 5.877660 4.625264 9.864177 8.350421 10.327998 7.589643 9.684744 7.752083 6.568128 6.946316 5.142733 6.288395 3.432958 7.550989 2.167716 5.781286 3.921622 8.260636 1.095668 6.688847 3.436700 7.888521 2.180115 10.218683 10.480409 8.149807 8.176636 11.410462 10.274411 6.488813 7.962159 9.998117 10.180879 8.632070 8.123562 2.506148 4.931990 5.014869 9.276102 0.000000 6.231869 7.003690 9.008921 4.651268 4.960929 11.063561 9.910139 10.739511 9.356879 10.216527 7.891179 6.649860 5.798483 6.218785 3.434412 4.915421 3.924730 5.454246 2.167998 4.931730 3.436780 5.960638 1.095743 5.477276 2.180432 5.974391 11.889429 11.536265 9.163415 10.381312 11.710040 10.102894 8.583323 10.246123 11.045676 10.110299 8.091290 5.016331 5.829087 2.496752 4.935881 4.346820 6.647265 0.000000 6.984343 6.163678 8.843495 4.948218 4.650361 11.385446 10.111667 11.285469 8.912900 10.201281 7.900905 6.608191 6.175763 5.776595 4.922219 3.434521 5.496706 3.924937 4.922159 2.168059 6.016916 3.437245 5.488497 1.095687 6.016181 2.180714 11.739807 12.228888 9.950802 10.359841 12.263692 11.206454 7.982961 9.245612 10.506761 10.275723 8.346537 5.882982 5.016373 4.899667 2.498645 6.720779 4.347055 5.859352 0.000000 6.217143 8.513873 9.864478 5.364115 6.229905 12.163706 11.212544 11.540867 10.538559 10.882919 8.592208 7.491507 6.260008 7.479696 3.927543 6.375267 3.448466 7.291132 3.446508 6.020270 2.183420 7.827114 2.182098 6.657153 1.095369 7.544246 12.981641 12.700410 10.512122 11.862278 12.389885 10.878559 9.915850 11.391691 11.716019 10.525394 8.477477 4.355707 7.801690 4.348978 5.563397 2.517322 8.676640 2.516377 6.715423 0.000000 8.501166 6.163962 9.440746 6.216974 5.365499 11.561472 10.129527 11.790868 9.112016 10.895963 8.751437 7.470028 7.450953 6.255904 6.362613 3.926796 7.307919 3.448249 5.980017 3.445944 7.845675 2.183118 6.625572 2.182071 7.541429 1.095375 11.878692 12.305532 9.976569 10.115591 12.836493 11.751730 8.057260 9.410386 11.163696 11.207802 9.446962 7.835966 4.355040 5.495700 4.349650 8.711332 2.516783 6.665619 2.516472 8.214845 0.000000 C21H21N3O2 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 0 326.2435999999998 AuxInfo=1/0/N:25,26,6,21,23,22,24,7,8,17,19,18,20,9,10,11,15,16,12,13,14,3,4,5,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)(20,21)(23,24)(25,26)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:47O1O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s3s8;s3;s11;s1s4s12;s2s5s12;s4;s5;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3174523 0.1223370 0.0962647 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= 19701 NPrTT= 101185 LenC2= 16384 LenP2D= 50501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.13D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 285 286 286 286 286 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1125.52953733994 -1124.76844456502 0.761092774916 -1125.67447195216 -0.906027387142 -1126.04559000659 -0.371118054428 -1126.05341446977 -0.007824463178 -1126.05914779321 -0.005733323442 -1126.06008176382 -0.000933970607 -1126.06019575241 -0.000113988594 -1126.06024006732 -0.000044314912 -1126.06024248034 -0.000002413016 -1126.06029786001 -0.000055379669 -1126.06030614957 -0.000008289564 -1126.06030123568 0.000004913895 -1126.06030684331 -0.000005607639 -1126.06030703747 -0.000000194155 -1126.06030704088 -0.000000003412 -1126.06030704202 -0.000000001140 -1126.06030704215 -0.000000000124 -1126.06030704223 -0.000000000080 -1126.06030704 19 1.120438463669e+03 -7.067574724897e+03 2.598119805972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 939524096 MDV= 939335863 LenX= 939335863 LenY= 939244218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523320 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= 700000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 8.46D+02 1.79D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.15D+02 3.30D+00. 141 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 6.53D-01 6.53D-02. 141 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 4.01D-04 1.16D-03. 94 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 7.12D-08 1.91D-05. 13 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 6.56D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.17D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 674 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.100 1.883 270.082 -7.046 24.429 171.506 639.280 12.890 521.597 -19.071 92.713 332.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7907.900S 2017-11-19T03:59:13.000+01:00 -18.73890 -18.73356 -14.07007 -14.06903 -14.06802 -10.00662 -9.99971 -9.97326 -9.95807 -9.94997 -9.94918 -9.93511 -9.91821 -9.91572 -9.91208 -9.90968 -9.90373 -9.90330 -9.90260 -9.90253 -9.90207 -9.90106 -9.90041 -9.90015 -9.89873 -9.89813 -0.98010 -0.93988 -0.91650 -0.90466 -0.80542 -0.77896 -0.75745 -0.74909 -0.72989 -0.71015 -0.68426 -0.67325 -0.67123 -0.65456 -0.64592 -0.59758 -0.59321 -0.56152 -0.56001 -0.54957 -0.54485 -0.52864 -0.50841 -0.50231 -0.48969 -0.47895 -0.45673 -0.44448 -0.43347 -0.43108 -0.42406 -0.42265 -0.41261 -0.40105 -0.39592 -0.39330 -0.38798 -0.38575 -0.38276 -0.37609 -0.37048 -0.36873 -0.36327 -0.35615 -0.34813 -0.34594 -0.33511 -0.32797 -0.32341 -0.31872 -0.31427 -0.31265 -0.30355 -0.30247 -0.29981 -0.29734 -0.29423 -0.27675 -0.24753 -0.22595 -0.22122 -0.21733 -0.21075 -0.20166 -0.19499 -0.17392 -0.08054 -0.04146 -0.03634 -0.03426 -0.02630 -0.00391 0.05515 0.06000 0.07222 0.07466 0.08033 0.08844 0.09555 0.09807 0.10059 0.10329 0.10748 0.11135 0.11698 0.13194 0.13456 0.13694 0.13743 0.14453 0.14651 0.14679 0.14861 0.15202 0.15573 0.16404 0.16700 0.17220 0.17345 0.17712 0.18144 0.18578 0.19333 0.19579 0.20199 0.21064 0.21755 0.22346 0.22925 0.23179 0.23535 0.23742 0.24244 0.25435 0.25933 0.26243 0.26749 0.27239 0.27632 0.28110 0.28281 0.28567 0.28909 0.29700 0.29897 0.30876 0.31068 0.31674 0.31938 0.32969 0.33427 0.33948 0.34358 0.35079 0.35207 0.35441 0.35925 0.36093 0.36441 0.37136 0.37467 0.37790 0.38069 0.38791 0.39057 0.39227 0.39551 0.39860 0.40205 0.41111 0.41751 0.41915 0.42896 0.43284 0.43691 0.43922 0.44151 0.44723 0.45161 0.45565 0.46181 0.46678 0.47148 0.47506 0.48214 0.48899 0.49615 0.50303 0.51961 0.52987 0.53904 0.54613 0.55359 0.58047 0.58405 0.59543 0.61073 0.61478 0.62167 0.63339 0.63929 0.64424 0.64830 0.66052 0.67428 0.67512 0.68685 0.70761 0.70854 0.71691 0.73299 0.74865 0.77184 0.79025 0.79913 0.81534 0.82247 0.83965 0.84614 0.86680 0.87451 0.90977 0.91188 0.91644 0.92068 0.92947 0.93807 0.94983 0.95637 0.96101 0.97276 0.97619 0.99068 0.99540 1.00121 1.01409 1.03349 1.04133 1.04516 1.05333 1.05989 1.08315 1.09067 1.09626 1.10942 1.12057 1.12330 1.13815 1.14431 1.15421 1.15934 1.18038 1.18224 1.20211 1.22251 1.27590 1.29225 1.30485 1.33049 1.34605 1.38520 1.41702 1.43446 1.48759 1.49374 1.51920 1.55739 1.57076 1.69997 1.77743 22.28133 22.33350 22.35769 22.46575 22.53715 22.55441 22.55823 22.56349 22.56776 22.57864 22.58935 22.61364 22.63627 22.64404 22.65082 22.65701 22.67998 22.69132 22.73553 22.77719 22.77950 31.49304 31.53527 31.55320 41.55858 41.59386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.265659 -0.291671 -0.048226 -0.258774 -0.262209 -0.405074 -0.376263 -0.373714 -0.446366 -0.397609 -0.130057 -0.018637 0.086232 0.143808 0.442051 0.434149 -0.377100 -0.374760 -0.356270 -0.354795 -0.218761 -0.217454 -0.210984 -0.210560 -0.255031 -0.253941 0.194310 0.229436 0.218106 0.216915 0.211748 0.218120 0.327890 0.210153 0.223574 0.225362 0.268011 0.284524 0.279942 0.265543 0.267557 0.225289 0.225118 0.225432 0.226266 0.226999 0.227380 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 O O N N N C C C C C C C C C C C C C C C C C C C C C -0.265659 -0.291671 -0.048226 -0.258774 -0.262209 0.018672 0.058758 0.056154 0.091677 0.051327 0.137954 -0.018637 0.086232 0.143808 0.442051 0.434149 -0.092576 -0.094818 -0.090727 -0.087238 0.006528 0.007664 0.014448 0.015705 -0.028032 -0.026561 0.00000 1.77705658e+00 1.91665957e-01 1.59173955e-01 3.90099820e+02 1.88329261e+00 2.70081725e+02 -7.04642086e+00 2.44285071e+01 1.71505758e+02 -23.1428 -14.1167 -6.0039 -0.0008 -0.0005 -0.0002 17.0160 21.9025 45.6596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.3158 19.3896 45.6395 47.4412 57.6508 62.5266 74.4431 76.2186 106.6490 140.4221 182.8401 209.2758 211.7274 219.8117 252.7162 273.6829 284.7239 298.0176 324.3641 342.3666 375.4477 389.4820 406.4334 407.6785 409.1489 438.9455 450.1107 466.0797 501.6607 504.9541 530.9915 574.8875 608.8613 611.5033 617.3376 636.8600 656.0280 671.1041 691.9097 694.3409 728.8651 750.3387 757.7213 760.4547 797.9381 811.9509 835.9813 836.5106 839.5007 849.7638 855.9685 874.8805 906.6483 908.0845 914.4152 947.7812 967.6937 969.0210 979.4828 986.1665 987.1146 988.1256 989.0479 997.9821 1022.8387 1025.2035 1035.6276 1057.4705 1072.1682 1080.1222 1088.6289 1102.6796 1115.8759 1127.4007 1145.6978 1157.7065 1172.2911 1172.3056 1177.5090 1188.7548 1189.9888 1234.1027 1250.2837 1261.4724 1280.2700 1287.0135 1295.8120 1321.7036 1331.3807 1332.6808 1336.4383 1343.5478 1346.2852 1382.5387 1385.5696 1391.0402 1406.5995 1441.3674 1445.9798 1453.6136 1457.6271 1464.2445 1466.3768 1472.3885 1479.5648 1483.7083 1496.7776 1588.1696 1591.1613 1598.9284 1606.6369 1610.3811 1616.1600 1667.5125 2961.3398 2972.6156 2975.5903 2990.0374 2994.1782 3043.6317 3046.3936 3053.1907 3061.9025 3070.8503 3079.4201 3128.3119 3129.0662 3139.7812 3140.3331 3158.5157 3159.2527 3172.3213 3173.3366 3193.4956 3194.5029 4.0625 3.9838 4.9709 4.7233 4.3510 3.8920 4.7211 5.8185 8.0014 3.5725 4.3684 4.7398 4.7186 4.0615 4.6044 4.9022 2.8429 2.7119 7.6870 5.7318 6.4731 3.2050 3.1699 3.3061 3.4663 2.8039 3.4562 2.7229 3.4158 3.3972 5.2843 2.3331 6.6151 6.5638 7.4752 7.1717 9.7067 5.9647 2.2545 2.1377 3.5089 3.4639 2.4252 1.7918 1.7528 3.1279 1.4400 1.2581 2.6167 1.4218 6.6771 3.8283 1.4328 1.4685 2.6979 1.3425 1.3947 1.3736 1.3539 5.1923 4.6516 1.3854 1.3376 2.5002 2.5614 2.3962 2.1636 2.6531 2.2137 1.7182 2.1596 2.5343 2.6769 2.6706 2.7302 1.3225 1.0504 1.0585 2.0561 1.1224 1.1232 3.2435 1.3409 1.3247 3.7800 1.5645 2.5605 1.3434 1.2909 1.4344 1.3536 1.4377 1.4027 8.0037 10.0457 1.3890 1.4046 2.3459 2.3647 2.4010 1.1955 1.1028 1.0962 1.0964 2.3022 2.3408 1.0991 6.3823 6.6890 8.0215 6.5383 7.0176 9.3971 7.8625 1.0629 1.0645 1.0660 1.0609 1.0620 1.0961 1.1036 1.1023 1.1032 1.0981 1.0906 1.0851 1.0850 1.0902 1.0903 1.0957 1.0957 1.0972 1.0970 1.0955 1.0954 0.0000 0.0009 0.0061 0.0063 0.0085 0.0090 0.0154 0.0199 0.0536 0.0415 0.0860 0.1223 0.1246 0.1156 0.1733 0.2163 0.1358 0.1419 0.4765 0.3958 0.5376 0.2865 0.3085 0.3237 0.3419 0.3183 0.4126 0.3485 0.5065 0.5104 0.8778 0.4543 1.4448 1.4461 1.6785 1.7138 2.4613 1.5828 0.6359 0.6072 1.0983 1.1490 0.8204 0.6105 0.6575 1.2150 0.5929 0.5187 1.0865 0.6049 2.8824 1.7264 0.6939 0.7135 1.3291 0.7105 0.7695 0.7599 0.7653 2.9752 2.6705 0.7970 0.7709 1.4671 1.5788 1.4838 1.3672 1.7480 1.4993 1.1811 1.5080 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