Gaussian 09 GINC-KIMIK2035 CBGUSER 000292989 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,23,24,25,26,19,20,21,22,11,12,15,16,17,18,13,14,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:52O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;;s15;s3s15;s4s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12941.inp" -scrdir="/scratch/" chk=000292989.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 000292989 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 16 16 14 14 12 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 13 14 13 17 43 14 18 44 6 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 16 17 19 18 20 21 22 23 45 24 46 25 47 26 48 25 49 26 50 51 52 1.2142 1.2154 1.4169 1.4273 1.0273 1.4144 1.4281 1.0268 1.5348 1.5331 1.1072 1.1084 1.5335 1.1082 1.1126 1.5343 1.1086 1.1091 1.5342 1.109 1.1089 1.5346 1.1081 1.1114 1.5342 1.1086 1.1098 1.5165 1.1079 1.1123 1.5165 1.1082 1.1136 1.4785 1.4211 1.4002 1.4203 1.4005 1.4062 1.4062 1.3965 1.091 1.3965 1.091 1.3943 1.0966 1.3944 1.0962 1.3984 1.0875 1.3985 1.0876 1.0904 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 17 14 14 18 6 6 6 7 7 27 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 1 1 3 2 2 4 16 16 17 15 15 18 3 3 15 4 4 16 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 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 11 11 11 12 12 12 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 17 43 43 18 44 44 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 3 11 11 4 12 12 17 19 19 18 20 20 15 21 21 16 22 22 23 45 45 24 46 46 25 47 47 26 48 48 25 49 49 26 50 50 23 51 51 24 52 52 126.6805 118.0658 115.2525 126.2623 118.2456 115.3938 113.383 109.4308 108.3854 109.7681 109.9252 105.6505 115.1605 109.3492 108.4413 108.5702 109.4098 105.4723 113.7465 109.7593 109.6435 108.4697 109.4477 105.4362 114.8162 109.4917 108.6393 108.5526 109.5138 105.4119 114.402 109.8758 108.557 108.6078 108.8982 106.1781 113.6412 109.5089 108.6186 110.8217 108.5642 105.3229 111.1426 109.6984 109.4767 112.9251 107.8522 105.5368 112.7024 110.4188 109.9837 110.5357 107.7811 105.1088 122.2553 124.4047 113.333 122.3594 123.7575 113.873 121.5307 119.256 119.2096 121.5929 119.2522 119.1547 118.1717 122.1046 119.7236 118.2332 121.9326 119.8328 120.7814 119.1778 120.0408 120.7604 119.1748 120.0646 119.9076 120.0551 120.0369 119.8537 120.0205 120.1258 119.7119 120.0824 120.2051 119.7592 120.0596 120.1811 120.6642 119.4021 119.9336 120.6314 119.4245 119.944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 43 43 13 13 43 43 18 18 44 44 14 14 44 44 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 39 39 40 40 10 10 41 41 42 42 17 17 19 19 16 16 19 19 16 16 17 17 15 15 20 20 15 15 18 18 3 3 15 15 4 4 16 16 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 20 20 50 50 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 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 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 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 1 11 1 11 15 21 15 21 2 12 2 12 16 22 16 22 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 1 3 1 3 1 3 2 4 2 4 2 4 18 20 18 20 3 21 3 21 23 45 23 45 4 22 4 22 24 46 24 46 25 47 25 47 26 48 26 48 25 49 25 49 26 50 26 50 23 51 23 51 24 52 24 52 21 51 21 51 22 52 22 52 0.0967 -178.9776 -179.4675 1.4582 -175.8374 4.0059 3.7375 -176.4193 -1.4089 179.7048 -177.6249 3.4888 -166.8623 13.5711 9.448 -170.1187 53.9077 -68.6305 176.8411 -68.9981 168.4637 53.9354 176.2496 53.7114 -60.8169 161.7807 40.0591 -75.3141 -75.4998 162.7785 47.4054 40.2977 -81.4239 163.2029 59.7378 -62.6418 -177.2813 -177.3079 60.3124 -54.327 -62.6779 174.9425 60.3031 53.9136 -68.5381 175.7476 176.3484 53.8966 -61.8176 -69.0987 168.4495 52.7353 66.7638 -57.7602 -172.292 -170.351 65.125 -49.4067 -55.7469 179.7291 65.1973 55.187 -70.4082 174.2261 178.3257 52.7305 -62.6352 -66.46 167.9447 52.5791 -86.6776 149.1637 33.6121 37.1361 -87.0226 157.4259 152.3477 28.189 -87.3626 51.7429 -129.2059 175.5188 -5.43 -68.2653 110.7859 109.7115 -71.42 -126.1942 52.6743 -11.8362 167.0323 80.272 -99.91 -100.4295 79.3885 -0.367 179.786 -179.6658 0.4871 -179.7771 0.18 -0.4621 179.495 1.3242 -179.0998 -178.494 1.082 179.4268 -0.4345 -0.7507 179.388 179.8695 0.1119 -0.2897 179.9528 178.812 -1.2893 -0.7479 179.1509 0.2355 179.9759 -179.7213 0.0191 0.0799 179.9754 179.94 -0.1645 0.0606 -179.8014 179.8182 -0.0438 0.0704 -179.7782 -179.8282 0.3232 -0.0305 179.8308 -179.7705 0.0908 0.2686 -179.8836 -179.6268 0.221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 19473 LenP2D= 60449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.19D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00322 0.00335 0.00377 0.00455 0.00545 0.00662 0.00927 0.01154 0.01307 0.01400 0.01408 0.01608 0.01628 0.01631 0.01721 0.01828 0.01853 0.02035 0.02073 0.02083 0.02092 0.02094 0.02107 0.02108 0.02121 0.02123 0.02126 0.02128 0.02140 0.02144 0.02437 0.02998 0.03236 0.03336 0.03561 0.03577 0.03698 0.04290 0.04495 0.04661 0.04739 0.04742 0.04762 0.05049 0.05213 0.05666 0.06414 0.07853 0.08191 0.08576 0.08619 0.08669 0.08762 0.08815 0.09046 0.09274 0.09792 0.09916 0.12426 0.12502 0.12594 0.12745 0.12960 0.13689 0.14403 0.15548 0.15987 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16136 0.16732 0.19945 0.21774 0.21935 0.21989 0.22000 0.22016 0.22446 0.22705 0.22813 0.23002 0.23815 0.24459 0.24662 0.24809 0.24948 0.25043 0.25263 0.26187 0.28376 0.28704 0.29004 0.29065 0.29115 0.29278 0.29799 0.30633 0.30780 0.32227 0.32325 0.32410 0.32450 0.32638 0.32688 0.32711 0.32727 0.32749 0.32778 0.32786 0.32793 0.32800 0.32845 0.32890 0.32930 0.33925 0.34086 0.34688 0.34702 0.34742 0.34766 0.34837 0.35096 0.35180 0.35809 0.39514 0.40279 0.40755 0.41186 0.41529 0.41631 0.42966 0.43215 0.43265 0.43730 0.44058 0.45295 0.45806 0.45839 0.45901 0.46320 0.47645 0.49741 0.80852 0.97700 RFO step: Lambda=-6.62474759D-07. 1 2 3 0.00223734 0.00000285 0.00000000 0.00000126 0.00000034 0.00000034 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 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 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0.00027 -0.00041 -0.00021 0.00022 -0.00003 0.00016 -0.00010 0.00024 0.00004 0.00009 -0.00011 2.39509 2.39464 2.64400 2.68599 1.93746 2.64706 2.68534 1.93835 2.93041 2.92295 2.09436 2.09738 2.93097 2.09705 2.09188 2.92676 2.09665 2.09282 2.92958 2.09423 2.09678 2.93270 2.09446 2.08993 2.95102 2.09524 2.09299 2.89597 2.09080 2.09407 2.89647 2.09552 2.08479 2.84321 2.71329 2.67559 2.71332 2.67590 2.68510 2.68604 2.67026 2.07072 2.66972 2.07068 2.66586 2.06281 2.66564 2.06257 2.67103 2.06917 2.67095 2.06910 2.07053 2.07055 2.25753 2.02775 1.99788 2.25612 2.02854 1.99844 1.99035 1.90618 1.88880 1.91511 1.90901 1.84892 2.01445 1.89403 1.90013 1.87790 1.91313 1.85777 2.00150 1.90259 1.91754 1.88960 1.89438 1.85223 2.03833 1.90734 1.88971 1.88278 1.88746 1.84927 2.00144 1.91632 1.90030 1.88073 1.88903 1.87167 2.00261 1.92248 1.87831 1.92571 1.88086 1.84614 1.96044 1.92736 1.89432 1.93847 1.87499 1.86440 2.01654 1.90057 1.91503 1.88724 1.86594 1.87332 2.15801 2.13463 1.99055 2.15462 2.15119 1.97729 2.10917 2.10238 2.07134 2.11357 2.09738 2.07215 2.04433 2.14112 2.09767 2.04713 2.14004 2.09582 2.11658 2.06721 2.09937 2.11711 2.06666 2.09937 2.08800 2.07446 2.12071 2.08890 2.07463 2.11963 2.08272 2.09633 2.10414 2.08181 2.09685 2.10452 2.10986 2.07805 2.09525 2.11027 2.07748 2.09542 0.00724 -3.13366 3.14131 0.00041 -3.08842 0.06523 0.06059 -3.06894 0.01335 -3.11450 3.13968 0.01184 -3.08485 0.07784 0.07178 -3.04871 0.94558 -1.16295 3.10499 -1.20385 2.97081 0.95556 3.07417 0.96564 -1.04960 2.96621 0.84489 -1.17799 -1.17240 2.98947 0.96658 0.84879 -1.27253 2.98777 1.03456 -1.10776 -3.11443 -3.13136 1.00950 -0.99717 -1.11800 3.02286 1.01618 0.95067 -1.16944 3.06949 3.07907 0.95897 -1.08529 -1.20078 2.96230 0.91804 1.11203 -1.07341 -3.07809 -3.01617 1.08157 -0.92311 -1.02332 3.07442 1.06974 0.99928 -1.17511 3.06982 3.13873 0.96434 -1.07392 -1.12569 2.98309 0.94484 -1.49310 2.66295 0.61728 0.69066 -1.43648 2.80103 2.69844 0.57130 -1.47437 0.80500 -2.33728 2.97325 -0.16903 -1.27687 1.86404 1.96053 -1.19479 -2.18841 0.93947 -0.17619 2.95168 1.33171 -1.82453 -1.83659 1.29036 0.00754 3.13739 -3.10782 0.02203 -3.13092 0.01882 -0.01545 3.13428 0.03278 -3.12935 -3.09438 0.02668 3.13911 0.00804 -0.01678 3.13533 3.11687 -0.01803 -0.01230 3.13598 3.10344 -0.03026 -0.01649 3.13299 -0.00094 -3.13953 3.13236 -0.00623 -0.00343 -3.13977 3.12746 -0.00889 -0.00448 -3.13901 3.13024 -0.00428 -0.00415 -3.13813 3.12934 -0.00463 0.01115 -3.13758 -3.13345 0.00101 0.01416 -3.13513 -3.13271 0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000035 0.008258 0.002237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.017362e-06 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 13 14 13 17 43 14 18 44 6 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 16 17 19 18 20 21 22 23 45 24 46 25 47 26 48 25 49 26 50 51 52 1.2674 1.2671 1.3991 1.4214 1.0253 1.4007 1.4211 1.0257 1.5506 1.5467 1.1082 1.1099 1.5509 1.1097 1.107 1.5487 1.1095 1.1075 1.5502 1.1083 1.1096 1.5519 1.1083 1.106 1.5616 1.1088 1.1076 1.5323 1.1064 1.1081 1.5326 1.1089 1.1033 1.5045 1.4358 1.4158 1.4358 1.4159 1.4209 1.4214 1.4131 1.0957 1.4128 1.0957 1.4107 1.0916 1.4106 1.0915 1.4134 1.0949 1.4133 1.0949 1.0957 1.0957 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 13 17 14 14 18 6 6 6 7 7 27 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 1 1 3 2 2 4 16 16 17 15 15 18 3 3 15 4 4 16 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 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 11 11 11 12 12 12 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 17 43 43 18 44 44 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 3 11 11 4 12 12 17 19 19 18 20 20 15 21 21 16 22 22 23 45 45 24 46 46 25 47 47 26 48 48 25 49 49 26 50 50 23 51 51 24 52 52 129.3283 116.207 114.4634 129.2714 116.2429 114.4819 114.0264 109.215 108.2125 109.7173 109.4053 105.9414 115.4222 108.5094 108.8656 107.6005 109.6269 106.4365 114.6967 108.9983 109.8611 108.2567 108.5516 106.1205 116.8078 109.2737 108.2684 107.8608 108.1593 105.9443 114.6958 109.796 108.8696 107.7695 108.2237 107.2234 114.7642 110.1675 107.6034 110.3283 107.7494 105.7708 112.3016 110.4205 108.5302 111.1022 107.4393 106.8147 115.5262 108.8841 109.7198 108.1588 106.9275 107.3158 123.6378 122.289 114.073 123.4577 123.2442 113.2946 120.8322 120.4752 118.6761 121.078 120.1879 118.729 117.1381 122.6694 120.1891 117.2819 122.628 120.079 121.2726 118.4493 120.2767 121.3 118.4189 120.2786 119.6355 118.8526 121.5108 119.686 118.866 121.4466 119.3345 120.1117 120.5536 119.282 120.1433 120.574 120.8808 119.0727 120.0453 120.9072 119.0399 120.0516 -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 = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 17 17 43 43 13 13 43 43 18 18 44 44 14 14 44 44 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 39 39 40 40 10 10 41 41 42 42 17 17 19 19 16 16 19 19 16 16 17 17 15 15 20 20 15 15 18 18 3 3 15 15 4 4 16 16 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 20 20 50 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 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 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 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 1 11 1 11 15 21 15 21 2 12 2 12 16 22 16 22 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 1 3 1 3 1 3 2 4 2 4 2 4 18 20 18 20 3 21 3 21 23 45 23 45 4 22 4 22 24 46 24 46 25 47 25 47 26 48 26 48 25 49 25 49 26 50 26 50 23 51 23 51 24 52 24 52 21 51 21 51 22 52 22 0.3276 -179.53 179.896 0.0384 -177.0119 3.663 3.4135 -175.9116 0.7058 -178.6315 179.9436 0.6063 -176.6334 4.5804 4.1177 -174.6684 54.0894 -66.7199 177.8301 -69.0409 170.1498 54.6998 176.0694 55.2601 -60.1899 169.9254 48.3908 -67.496 -67.2177 171.2477 55.3609 48.6045 -72.9301 171.1831 59.2666 -63.4673 -178.4213 -179.4321 57.8341 -57.12 -64.0731 173.193 58.2389 54.5044 -66.9979 175.8991 176.4431 54.9408 -62.1622 -68.7786 169.7191 52.6161 63.8323 -61.4076 -176.2611 -172.7057 62.0544 -52.7991 -58.5365 176.2237 61.3702 57.236 -67.3707 175.8636 179.839 55.2323 -61.5333 -64.5114 170.8819 54.1163 -85.5277 152.5777 35.3982 39.6281 -82.2666 160.5539 154.6468 32.7521 -84.4274 46.3737 -133.7665 170.6033 -9.537 -72.8942 106.9655 112.1718 -68.4892 -125.546 53.793 -10.253 169.086 76.4394 -104.3938 -105.0547 74.1121 0.4194 179.7621 -178.113 1.2298 -179.399 1.0377 -0.8613 179.5754 1.8489 -179.3325 -177.3298 1.4888 179.8741 0.4487 -0.9397 179.6349 178.6193 -1.004 -0.6859 179.6908 177.8404 -1.7348 -0.9129 179.512 -0.0554 -179.8873 179.4999 -0.332 -0.1913 -179.8992 179.2235 -0.4844 -0.2528 -179.8623 179.3602 -0.2493 -0.2422 -179.8171 179.3216 -0.2532 0.6264 -179.7679 -179.5425 0.0632 0.7971 -179.6324 -179.4963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.24759999999975 AuxInfo=1/0/N:5,6,7,8,9,10,23,24,25,26,19,20,21,22,11,12,15,16,17,18,13,14,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:52O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;;s15;s3s15;s4s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2313072 0.1904362 0.1531030 -10.00824 -9.95882 -9.95828 -9.92212 -9.92191 -9.91058 -9.91057 -9.90759 -9.90745 -9.90741 -9.90699 -9.90469 -9.90431 -9.90102 -9.90098 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0.00119 0.00939 -0.00460 -0.00183 0.00220 -0.00575 -0.00500 -0.00088 0.00152 0.00309 0.01419 -0.00165 -0.01783 0.00756 -0.02454 -0.02394 -0.00821 -0.02090 0.05391 -0.03281 0.02529 0.00399 -0.00952 -0.02976 -0.08429 0.03847 -0.02406 0.05682 0.04045 -0.00932 0.01051 -0.02978 -0.00428 0.00072 0.00702 0.07201 -0.10542 0.01944 0.00056 0.05754 -0.03813 0.02635 -0.09961 0.02436 -0.00628 0.00122 -0.02283 0.00974 0.00329 -0.00270 -0.00067 0.00490 -0.00927 0.00181 -0.00630 -0.00504 0.01224 0.00074 -0.00951 -0.00616 -0.00196 0.00715 -0.00294 0.07785 -0.17012 0.02251 -0.39528 0.03289 0.03376 -0.10854 -0.13754 -0.34099 -0.33517 -0.04876 0.31014 0.38763 -0.12750 0.12587 -0.37923 0.23017 -0.13160 0.14242 -0.08958 0.01448 0.14279 -0.01688 0.02322 -0.03329 -0.10861 0.10559 -0.13159 -0.22368 -0.01032 -0.27021 0.13005 -0.15907 0.49727 0.30512 -0.36204 0.33706 -0.21849 -0.08250 -0.23179 0.13006 -0.15214 0.24638 -0.88909 -0.05219 -0.25072 -0.02746 0.19566 -0.17885 0.25885 0.21756 -0.49451 0.03857 -0.33976 -0.26824 -0.35796 -0.25747 0.24594 0.02757 -0.13689 -0.09238 -0.08843 -0.31673 -0.31068 0.82980 -0.68729 -1.00215 -0.49390 0.65648 0.08781 1.40995 -1.08753 -0.20209 0.71363 0.01995 1.15902 0.79558 0.24332 -0.14993 -0.12518 0.65438 0.13466 -0.40396 0.54035 0.57304 -0.16851 -0.23495 -0.12431 0.44551 0.27481 -0.21766 0.23112 -0.23559 0.57240 0.02860 -0.08032 0.24387 -0.21698 -0.12386 -0.01539 -0.29002 -0.21434 0.54773 0.51742 -1.96020 -0.21341 0.88577 0.02452 0.53735 0.30556 -1.18391 1.98074 -0.54936 0.99941 -1.01357 0.74664 -0.25772 0.24225 -0.06959 0.00807 0.81851 -0.83600 0.20003 -0.56654 0.20216 0.48151 0.01402 0.11091 -0.16348 -0.02127 -0.16167 -0.49936 -0.18002 0.08309 -0.09477 -0.16392 -0.16607 0.34324 0.33406 -0.42450 -0.29541 -1.05747 -0.18419 -0.48382 -0.37239 -0.67960 0.76345 0.34630 0.64335 -1.28319 0.94474 0.13343 0.03014 0.14109 -0.32275 0.33383 0.07107 -0.23607 0.93852 -0.43359 -0.12635 0.95413 -0.57601 -0.05250 1.13313 -1.19087 2.19845 -0.14290 0.25709 -1.94348 0.43251 -0.07043 0.03724 0.59932 0.47608 0.37829 -0.02282 -0.96352 0.55248 0.32058 2.20061 0.81452 -0.77734 -0.31078 0.66992 -0.17025 -0.05795 0.00403 0.05120 -0.04727 -0.01989 -0.06730 -0.03273 0.05518 -0.02572 -0.01451 -0.08454 -0.00181 0.00046 -0.01981 -0.00845 0.00166 0.00201 0.04546 0.00565 0.09093 -0.00694 -0.02126 0.01948 -0.04785 0.00977 0.02593 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.9062 -0.1839 0.2972 0.9713 -147.8998 -172.6448 -139.8564 0.8496 -0.0835 2.6619 5.5672 -19.1778 13.6106 0.8496 -0.0835 2.6619 -50.6437 -8.5639 -0.8115 -49.6687 3.0655 -0.6383 -24.1095 -2.0142 1.7193 -23.0512 -5234.8522 -3999.5923 -2219.7747 8.5548 -20.9805 4.9338 168.4525 -6.8688 8.0825 -1572.7258 -1151.1075 -907.9650 42.1451 0.3656 1.0638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:5,6,7,8,9,10,23,24,25,26,19,20,21,22,11,12,15,16,17,18,13,14,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:52O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;;s15;s3s15;s4s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2299686 0.1834075 0.1513427 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= 299 299 299 299 300 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 19413 LenP2D= 60176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 301 302 302 302 302 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.90140811931 -1111.84160257958 0.059805539736 -1112.25422247775 -0.412619898169 -1112.30426287941 -0.050040401666 -1112.45384859086 -0.149585711448 -1112.45848624433 -0.004637653469 -1112.45958888203 -0.001102637696 -1112.45974681181 -0.000157929787 -1112.45975648381 -0.000009672000 -1112.46015077564 -0.000394291832 -1112.46016031171 -0.000009536065 -1112.46015673286 0.000003578850 -1112.46016108165 -0.000004348789 -1112.46016120455 -0.000000122900 -1112.46016120806 -0.000000003509 -1112.46016120841 -0.000000000354 -1112.46016120836 0.000000000048 -1112.46016120847 -0.000000000107 -1112.46016121 18 1.107769542853e+03 -7.418984093905e+03 2.783779071757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.56537856e-01 -7.23356987e-02 1.16929708e-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 8 8 7 7 6 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 1 1 1 1 1 0.018597417 0.063889574 0.029727961 0.021967747 -0.057676676 -0.038431843 -0.001639090 0.000830726 0.002189723 -0.000382968 0.000389106 -0.002149616 -0.001570754 -0.002822863 -0.002346385 0.001527221 -0.014296077 -0.003385986 0.002506254 0.002602162 0.003464691 0.007828376 0.004771606 0.002683308 0.010178448 0.010471592 -0.003232369 0.002366422 0.012775406 0.008190064 -0.000451116 -0.001778211 -0.011965449 0.001822748 -0.009161412 0.009952610 -0.027167059 -0.065110923 -0.028129235 -0.029564910 0.047859432 0.036140621 0.002630074 -0.001215589 0.000819014 0.002920658 0.000836732 -0.000653979 0.010144108 -0.003412957 -0.009509562 0.009770638 0.003488549 0.010087422 -0.005939188 -0.004137428 0.002465707 -0.006175938 0.004023782 -0.002577408 0.010068036 0.015699186 -0.001187515 0.009942464 -0.015163983 0.001828683 -0.008505364 0.003113502 0.009018917 -0.008261350 -0.002754811 -0.009265962 -0.002237848 0.006204169 0.006240757 -0.001517324 -0.006321798 -0.006279078 -0.000550210 0.000020509 -0.000522984 0.000777941 -0.000214722 -0.000775874 0.000969370 0.001729943 -0.000466015 0.002510796 0.002810761 0.000423916 0.000520920 -0.000714977 -0.000727466 0.000137018 0.000541682 -0.000939760 -0.000430138 -0.000062362 -0.000223369 -0.001144938 -0.000399584 0.001093167 -0.000463620 -0.000925133 -0.000050670 -0.001684688 -0.002077205 -0.000643578 -0.000378854 -0.000051239 0.000841721 0.000925606 -0.000546076 -0.001155366 -0.002007921 0.000917235 0.003219844 0.001147904 -0.000290716 0.002639015 -0.002969333 0.001818991 -0.002468061 -0.003197075 0.003853350 -0.003769671 0.000881637 0.002819327 0.000886706 0.001097811 -0.001859444 -0.000657715 -0.001423169 -0.002914684 -0.000069349 -0.001329048 0.002866704 -0.000008611 -0.002634824 -0.004682075 -0.000056978 -0.002743904 0.004256086 -0.000157890 -0.003812102 0.000379426 0.003875648 -0.003528633 -0.000378120 -0.003983554 0.000196682 0.003049307 0.001705304 0.000275069 -0.003049780 -0.001703500 0.065110923 0.012405403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1112.47566254076 -1112.47574109878 -0.000078558022 -1112.47573863177 0.000002467010 -1112.47574361149 -0.000004979717 -1112.47618906462 -0.000445453130 -1112.47619626974 -0.000007205118 -1112.47619272405 0.000003545682 -1112.47619675990 -0.000004035845 -1112.47619691925 -0.000000159353 -1112.47619692202 -0.000000002769 -1112.47619692249 -0.000000000467 -1112.47619692255 -0.000000000055 -1112.47619692253 0.000000000012 -1112.47619692 13 1.106748142244e+03 -7.371034122488e+03 2.760316630039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -18.743129 -18.742221 -14.047270 -14.046296 -10.010441 -10.010093 -9.966242 -9.966174 -9.931864 -9.931496 -9.919083 -9.918670 -9.915969 -9.915589 -9.913418 -9.912924 -9.910597 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13240 0.85926 0.96891 0.83708 1.20862 1.07022 1.14534 0.40936 0.23723 0.34766 1.13240 0.85925 0.96778 0.84462 1.21371 1.05726 1.15261 0.39947 0.26139 0.33256 1.15917 0.83103 0.82220 0.77116 1.03293 1.02861 1.04749 0.25449 0.24306 0.29275 1.15914 0.83106 0.81892 0.77584 1.02421 1.05500 1.03671 0.22451 0.28922 0.26118 1.17427 0.81420 0.72240 0.62189 0.90163 0.86748 0.89894 0.17703 0.05048 0.15264 1.17427 0.81419 0.71919 0.65119 0.90616 0.90728 0.85391 0.17459 0.18212 0.05812 1.17426 0.81422 0.72199 0.62348 0.91013 0.87433 0.88458 0.17737 0.06821 0.13339 1.17429 0.81423 0.72436 0.62295 0.86543 0.91723 0.87887 0.12616 0.18436 0.09659 1.17429 0.81422 0.72265 0.63546 0.84561 0.92308 0.89018 0.09929 0.18917 0.13659 1.17428 0.81422 0.72352 0.62793 0.87937 0.86314 0.92135 0.10017 0.11750 0.18444 1.17423 0.81415 0.72291 0.66452 0.88174 0.92186 0.88847 0.11003 0.21877 0.16848 1.17423 0.81413 0.72252 0.67604 0.91062 0.90380 0.87953 0.18912 0.13534 0.15874 1.17452 0.81396 0.79237 0.25106 0.82062 0.82939 0.84745 0.09139 0.07453 0.09133 1.17452 0.81398 0.79330 0.24995 0.81863 0.81389 0.86476 0.09981 0.08990 0.07599 1.17424 0.81376 0.74183 0.45592 0.88182 0.88423 0.87529 0.07581 -0.09778 0.12964 1.17424 0.81376 0.74192 0.45613 0.88002 0.88293 0.87884 0.08678 -0.09979 0.11964 1.17437 0.81384 0.75996 0.35559 0.82955 0.93162 0.81894 0.06070 -0.08233 0.03772 1.17436 0.81384 0.75946 0.35304 0.83311 0.92888 0.81923 0.08153 -0.08963 0.01896 1.17437 0.81396 0.75333 0.53278 0.86285 0.91474 0.84888 0.17663 0.16402 0.11478 1.17437 0.81396 0.75358 0.53281 0.85901 0.91296 0.85405 0.18406 0.16030 0.10521 1.17431 0.81399 0.74986 0.55918 0.88690 0.90719 0.84758 0.14143 0.16959 0.10335 1.17432 0.81399 0.75035 0.55464 0.88304 0.90154 0.85603 0.14784 0.17387 0.10367 1.17436 0.81413 0.75254 0.51928 0.87137 0.89362 0.86516 0.17256 0.01199 0.18479 1.17436 0.81413 0.75262 0.52106 0.86615 0.89208 0.87160 0.17006 0.01611 0.18112 1.17438 0.81406 0.75378 0.54757 0.85382 0.91207 0.85480 0.06984 0.11480 0.14963 1.17438 0.81406 0.75390 0.54671 0.84898 0.90973 0.86219 0.07524 0.11640 0.14323 0.51925 0.26826 0.51496 0.28530 0.51508 0.28699 0.51087 0.24043 0.51442 0.28616 0.51516 0.25900 0.51646 0.26958 0.51417 0.28731 0.51413 0.27493 0.51080 0.26145 0.51512 0.26027 0.51405 0.27312 0.51476 0.25397 0.50613 0.25810 0.50983 0.25930 0.50570 0.25541 0.48978 0.17994 0.49012 0.17602 0.51704 0.22591 0.51690 0.22610 0.50241 0.18681 0.50330 0.18900 0.51929 0.24648 0.51918 0.24660 0.51815 0.24866 0.51809 0.24859 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 O O N N C 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 H H 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13250 0.85918 0.97196 0.86178 1.19889 1.03471 1.14788 0.41699 0.25767 0.37319 1.13251 0.85918 0.97143 0.86625 1.19040 1.03291 1.15754 0.41127 0.26646 0.36919 1.15915 0.83104 0.82339 0.75984 1.03744 1.03805 1.04359 0.23788 0.24863 0.27539 1.15913 0.83106 0.82062 0.76652 1.03819 1.04477 1.04040 0.23003 0.25990 0.25664 1.17429 0.81422 0.72221 0.62921 0.90076 0.86322 0.89102 0.18622 0.05962 0.14056 1.17429 0.81422 0.72026 0.65255 0.90372 0.90542 0.84574 0.15922 0.18056 0.05873 1.17429 0.81424 0.72185 0.62991 0.90651 0.86843 0.88378 0.16712 0.07465 0.13724 1.17431 0.81425 0.72392 0.63137 0.85825 0.91491 0.87634 0.12587 0.17184 0.11106 1.17431 0.81423 0.72332 0.64012 0.83409 0.92529 0.88945 0.09427 0.17652 0.13727 1.17431 0.81422 0.72342 0.63833 0.87051 0.85600 0.92043 0.09327 0.12534 0.17941 1.17426 0.81416 0.72309 0.67001 0.87835 0.91755 0.88398 0.11886 0.21113 0.16889 1.17426 0.81414 0.72255 0.68322 0.90866 0.90128 0.87059 0.18464 0.14198 0.15038 1.17457 0.81402 0.79071 0.27548 0.80993 0.81758 0.83956 0.10024 0.07237 0.10387 1.17458 0.81403 0.79225 0.26929 0.80428 0.81431 0.84705 0.12066 0.07611 0.09325 1.17429 0.81380 0.73908 0.48922 0.87673 0.87129 0.86890 0.07405 -0.08718 0.12295 1.17429 0.81380 0.73881 0.48979 0.87651 0.87034 0.87091 0.07408 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0.51436 0.27537 0.51556 0.25821 0.50773 0.25503 0.50978 0.26886 0.50897 0.24834 0.49053 0.17652 0.49114 0.17052 0.51459 0.23277 0.51459 0.23294 0.50433 0.18276 0.50441 0.18273 0.51525 0.25302 0.51523 0.25301 0.51529 0.25363 0.51528 0.25370 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 O O N N C 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 H H H H H -0.254764 -0.257131 -0.454409 -0.447280 -0.381354 -0.414710 -0.378013 -0.402131 -0.408864 -0.395236 -0.560281 -0.551713 0.201678 0.194174 0.056850 0.055568 0.308513 0.310797 -0.348791 -0.345467 -0.365327 -0.368851 -0.258181 -0.259004 -0.229089 -0.228523 0.207634 0.196769 0.191572 0.240680 0.193676 0.225783 0.210263 0.194522 0.203619 0.230112 0.221378 0.210263 0.226236 0.237234 0.221361 0.242684 0.332951 0.338343 0.252645 0.252467 0.312908 0.312856 0.231730 0.231754 0.231083 0.231020 0.00000 -6.13358985e-01 2.80767582e-02 6.67047500e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5590 0.0714 0.1695 1.5698 -146.7234 -176.1874 -139.6761 0.5234 -0.1478 4.9459 7.4723 -21.9918 14.5196 0.5234 -0.1478 4.9459 -54.7290 1.8054 -1.1683 -55.0376 2.2431 -0.9067 -26.1729 0.0891 -2.0601 -23.0082 -5364.8588 -4004.4011 -2321.5955 6.9821 -13.3222 5.6851 144.3304 -0.4254 -31.4784 -1599.0531 -1182.6578 -906.2521 33.5596 -1.5844 1.0530 0 -1112.4761969 5.951E-9 5.547E-5 5.555444,-16.3503744,10.7949304,0.3891709,-0.1098666,3.6771356 C01 [X(C22H26N2O2)] -0.613359 0.0280768 0.0667048 @ 0.000064668 0.000160677 0.000123945 0.000002533 -0.000230749 -0.000120042 -0.000042652 -0.000013789 0.000079909 -0.000117526 -0.000002712 -0.000107301 -0.000036642 -0.000030011 -0.000010775 -0.000001063 -0.000111253 -0.000061658 0.000069495 0.000026239 0.000007162 0.000094298 0.000052470 0.000053620 0.000085665 0.000095752 -0.000030496 -0.000063782 0.000045900 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-0.000007134 -0.000016024 -0.000008930 -0.000014010 -0.000021460 -0.000020689 0.000024231 0.000078343 -0.000002195 0.000026285 0.000017350 -0.000043407 -0.000017967 -0.000044123 -0.000013206 0.000003714 -0.000062324 0.000037709 0.000039752 -0.000015038 0.000026487 -0.000034063 0.000027737 0.000006675 -0.000031605 -0.000011247 0.000007379 0.000037642 0.000004168 -0.000019963 -0.000007782 0.000013175 -0.000001626 -0.000002622 -0.000014198 -0.000007743 -0.000007691 0.000001815 -0.000005391 0.000016581 -0.000007701 0.000009758 0.000018790 -0.000001877 0.000012827 -0.000015205 -0.000000635 324.24759999999975 AuxInfo=1/0/N:5,6,7,8,9,10,23,24,25,26,19,20,21,22,11,12,15,16,17,18,13,14,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:52O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;;s15;s3s15;s4s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000292989 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,23,24,25,26,19,20,21,22,11,12,15,16,17,18,13,14,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:52O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;;s15;s3s15;s4s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13665.inp" -scrdir="/scratch/" chk=000292989-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 000292989 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 16 16 14 14 12 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 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 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 (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| 0.000237 0.000061 0.048234 0.016966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.003228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2391.4931395066 312 728 312 94 94 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 52 52 52 1.00e+00 60 F C22H26N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:5,6,7,8,9,10,23,24,25,26,19,20,21,22,11,12,15,16,17,18,13,14,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:52O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;;s15;s3s15;s4s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2299686 0.1834075 0.1513427 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= 21736 NPrTT= 110370 LenC2= 19413 LenP2D= 60176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 302 302 302 302 302 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.92598899120 -1111.75691500991 0.169073981286 -1112.24950789516 -0.492592885254 -1112.35085121598 -0.101343320819 -1112.46891103373 -0.118059817746 -1112.47472892808 -0.005817894354 -1112.47561658619 -0.000887658110 -1112.47577482823 -0.000158242033 -1112.47578952465 -0.000014696428 -1112.47615213256 -0.000362607906 -1112.47616178549 -0.000009652927 -1112.47615723377 0.000004551713 -1112.47616283233 -0.000005598556 -1112.47616299987 -0.000000167538 -1112.47616300490 -0.000000005030 -1112.47616300529 -0.000000000399 -1112.47616300533 -0.000000000040 -1112.47616300541 -0.000000000074 -1112.47616301 18 1.106748324471e+03 -7.371034368840e+03 2.760316741858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523260 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= 790000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 4.80D+02 1.04D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.32D+02 1.38D+00. 156 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 4.54D-01 5.19D-02. 156 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.78D-04 7.67D-04. 87 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 2.31D-08 1.01D-05. 7 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 3.28D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 4.29D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 721 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.644 0.647 254.505 -1.837 29.705 238.310 482.480 -0.397 495.897 -3.905 79.122 428.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12358.400S 2018-04-24T11:49:31.000+02:00 -18.74313 -18.74222 -14.04727 -14.04629 -10.01044 -10.01009 -9.96624 -9.96617 -9.93186 -9.93149 -9.91908 -9.91867 -9.91596 -9.91558 -9.91342 -9.91292 -9.91060 -9.91054 -9.90888 -9.90845 -9.90458 -9.89603 -9.89053 -9.88562 -9.88520 -9.88248 -0.95612 -0.95544 -0.87573 -0.86615 -0.79186 -0.77677 -0.73778 -0.72535 -0.71742 -0.69977 -0.68671 -0.67522 -0.66818 -0.64319 -0.61700 -0.58905 -0.58627 -0.57814 -0.56085 -0.54255 -0.52951 -0.52093 -0.51404 -0.50030 -0.48777 -0.48148 -0.45523 -0.44333 -0.43950 -0.42825 -0.42112 -0.41462 -0.41412 -0.40752 -0.40392 -0.39492 -0.38923 -0.38504 -0.38071 -0.37850 -0.37060 -0.36468 -0.35863 -0.35625 -0.35124 -0.33988 -0.33857 -0.33225 -0.33022 -0.32724 -0.32290 -0.31839 -0.31632 -0.30490 -0.29729 -0.29485 -0.28786 -0.27967 -0.27342 -0.26846 -0.26775 -0.25957 -0.24151 -0.23296 -0.20832 -0.20729 -0.20693 -0.20328 -0.06439 -0.06306 -0.04929 -0.04644 -0.01285 -0.00975 0.04093 0.05100 0.07802 0.08426 0.08720 0.08873 0.09219 0.09830 0.10262 0.10828 0.12012 0.12189 0.12349 0.12643 0.13029 0.13318 0.13446 0.13792 0.14187 0.14393 0.14952 0.15176 0.15870 0.16494 0.16608 0.17039 0.17171 0.17891 0.18284 0.18504 0.18648 0.19014 0.19447 0.19675 0.20026 0.20246 0.20773 0.20975 0.22308 0.22505 0.22857 0.23637 0.24348 0.24719 0.24831 0.26040 0.26233 0.26445 0.27274 0.27671 0.28030 0.28908 0.29103 0.29444 0.29791 0.30090 0.30663 0.30979 0.31817 0.32380 0.32644 0.32987 0.33495 0.34034 0.34410 0.34530 0.35358 0.35465 0.36235 0.36454 0.36837 0.37158 0.37866 0.38286 0.38471 0.38813 0.38869 0.39634 0.40238 0.40461 0.40951 0.41431 0.41838 0.42125 0.42581 0.42950 0.43839 0.44010 0.44027 0.44766 0.45586 0.46607 0.47031 0.47971 0.48539 0.49206 0.49754 0.50185 0.51389 0.51516 0.52676 0.53226 0.53993 0.55075 0.55713 0.56541 0.57223 0.58501 0.59151 0.60374 0.60682 0.60954 0.61837 0.62410 0.63144 0.64105 0.64814 0.67740 0.68947 0.70379 0.70803 0.72294 0.73084 0.74428 0.75362 0.77156 0.79000 0.79876 0.81748 0.82298 0.84952 0.86548 0.87218 0.88415 0.90746 0.91326 0.91857 0.92280 0.92593 0.93082 0.94677 0.96839 0.97286 0.98012 0.99506 1.00405 1.01576 1.01744 1.03069 1.04088 1.05114 1.07776 1.09226 1.09448 1.10575 1.10900 1.12619 1.13699 1.13860 1.14660 1.14796 1.15381 1.17630 1.19558 1.20596 1.21744 1.23597 1.23826 1.24433 1.26653 1.27648 1.29722 1.30981 1.32246 1.35360 1.35903 1.38539 1.40176 1.40956 1.44468 1.45380 1.50553 1.52694 1.59263 1.75002 1.75377 22.29058 22.42732 22.42926 22.45178 22.50913 22.54835 22.56087 22.57601 22.58019 22.61114 22.61669 22.64783 22.65213 22.66009 22.66237 22.66971 22.67992 22.69664 22.70145 22.70406 22.77155 22.78272 31.51482 31.52815 41.57156 41.57371 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 O O N N C 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 H H H H H -0.254785 -0.257143 -0.454474 -0.447346 -0.381418 -0.414632 -0.377960 -0.402235 -0.408880 -0.395150 -0.560238 -0.551736 0.201718 0.194217 0.056811 0.055529 0.308655 0.310960 -0.348786 -0.345464 -0.365389 -0.368890 -0.258181 -0.259012 -0.229110 -0.228539 0.207631 0.196774 0.191561 0.240679 0.193667 0.225779 0.210278 0.194538 0.203617 0.230111 0.221353 0.210252 0.226214 0.237232 0.221364 0.242686 0.332948 0.338340 0.252645 0.252469 0.312906 0.312849 0.231729 0.231755 0.231086 0.231019 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 C C C C C C C C C C C C C C C C C C C C C C -0.254785 -0.257143 -0.121526 -0.109006 0.022987 0.017607 0.041486 0.002581 0.024848 0.036454 -0.096792 -0.087686 0.201718 0.194217 0.056811 0.055529 0.308655 0.310960 -0.096141 -0.092995 -0.052483 -0.056041 -0.026452 -0.027257 0.001976 0.002479 0.00000 -6.13287513e-01 2.68834387e-02 6.67275127e-02 2.78643604e+02 6.47143307e-01 2.54504605e+02 -1.83724918e+00 2.97046263e+01 2.38310435e+02 -15.1341 -0.0011 -0.0008 -0.0005 3.8493 8.3708 26.2996 34.3675 46.5510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5098 34.3062 46.4534 56.5813 75.8388 78.2495 87.0746 95.4270 118.5820 131.4367 145.6375 169.2623 179.9687 195.5087 213.9390 219.6028 226.1472 264.3600 277.1618 291.8636 301.6524 322.8531 339.9809 365.3606 387.0097 396.0105 400.7365 438.8407 485.4495 499.1733 511.5101 519.9204 548.1813 559.4225 572.3826 615.3989 615.7731 622.6516 665.4075 675.4186 680.0982 713.8112 720.1826 726.2023 748.7946 757.4275 763.3773 772.0309 772.4886 777.2533 820.6831 830.3493 841.9701 860.9579 881.9646 890.8079 895.6398 896.5718 913.2559 942.3413 956.6469 960.5948 962.3816 972.5426 990.0814 1001.8733 1002.0677 1013.9084 1031.7898 1039.2422 1048.4708 1074.7694 1079.8431 1092.6649 1099.8233 1118.2457 1123.6967 1130.8563 1144.8340 1166.0656 1173.0754 1173.3095 1200.0705 1212.3788 1217.4521 1221.1491 1237.1867 1247.0852 1257.2415 1277.0902 1289.4747 1293.0566 1293.7278 1295.8396 1307.2002 1317.6605 1336.3893 1341.8485 1347.4887 1356.5482 1359.4833 1362.3069 1362.9169 1371.1255 1426.2389 1441.4446 1448.8556 1449.7448 1454.2676 1458.1232 1460.6428 1461.9173 1469.0386 1475.2200 1477.3375 1483.9790 1494.4768 1515.2038 1581.9314 1582.4655 1607.5444 1614.4262 1621.8043 1622.4288 2961.9195 2963.0259 2971.7389 2973.1242 2978.5698 2979.7761 2986.5435 2990.2724 3008.0144 3015.4088 3029.7342 3032.5977 3038.5489 3043.2686 3057.1654 3076.5647 3131.4558 3132.1478 3142.3784 3143.0737 3164.0527 3164.5287 3189.8244 3190.7056 3476.1074 3483.5000 5.0359 5.2056 4.8150 5.2706 4.5483 4.9445 5.4782 4.1238 4.0493 3.7317 2.7631 4.2079 2.8912 3.3154 3.7368 4.2426 3.3645 3.2867 2.6538 3.1266 3.5501 2.8381 3.5091 3.4635 4.3860 2.7193 2.8335 2.3802 3.2895 3.3138 3.0004 3.6453 3.6502 3.8512 3.7889 5.4290 6.2569 5.0283 1.4837 2.0456 2.3224 1.1992 1.5646 3.0041 3.7220 4.3115 2.8399 1.3237 1.4878 1.4746 4.2966 3.7743 2.2810 2.7523 2.9408 1.3467 1.3639 2.1263 2.6152 2.5726 2.4109 1.4049 1.3649 2.0054 7.1120 1.3049 1.3047 1.7956 2.4885 2.1439 1.9788 1.6844 2.1070 2.2748 2.4748 1.4895 1.6122 1.8618 1.3412 1.6336 1.0752 1.0663 1.8288 1.5420 1.4507 1.5088 1.6255 1.5968 1.2972 1.2672 1.6231 1.6687 1.5879 1.8048 1.2910 1.2216 1.5658 1.4817 1.4956 2.0538 1.6677 1.9009 3.8863 1.4500 2.3128 2.5545 1.3187 1.4781 1.8586 1.4759 1.1247 1.0872 1.0892 1.1082 1.0773 1.0974 2.1821 2.5969 5.7392 6.3755 5.9969 6.4469 4.6005 4.8267 1.0608 1.0615 1.0614 1.0614 1.0646 1.0605 1.0663 1.0638 1.0941 1.0981 1.0994 1.1011 1.0997 1.1011 1.1014 1.0962 1.0860 1.0859 1.0915 1.0917 1.0985 1.0986 1.0954 1.0953 1.0762 1.0763 0.0019 0.0036 0.0061 0.0099 0.0154 0.0178 0.0245 0.0221 0.0335 0.0380 0.0345 0.0710 0.0552 0.0747 0.1008 0.1205 0.1014 0.1353 0.1201 0.1569 0.1903 0.1743 0.2390 0.2724 0.3870 0.2513 0.2681 0.2701 0.4567 0.4865 0.4625 0.5806 0.6463 0.7101 0.7314 1.2114 1.3978 1.1486 0.3871 0.5498 0.6329 0.3600 0.4781 0.9334 1.2296 1.4573 0.9751 0.4648 0.5231 0.5249 1.7050 1.5332 0.9527 1.2020 1.3478 0.6296 0.6446 1.0070 1.2851 1.3460 1.2999 0.7638 0.7448 1.1176 4.1076 0.7717 0.7719 1.0876 1.5609 1.3642 1.2817 1.1464 1.4476 1.6002 1.7638 1.0974 1.1994 1.4028 1.0357 1.3087 0.8717 0.8649 1.5518 1.3354 1.2668 1.3256 1.4659 1.4632 1.2081 1.2177 1.5901 1.6439 1.5659 1.7856 1.2997 1.2497 1.6476 1.5719 1.5999 2.2268 1.8160 2.0786 4.2533 1.6061 2.7719 3.1272 1.6309 1.8304 2.3159 1.8488 1.4138 1.3690 1.3849 1.4210 1.3853 1.4238 2.8715 3.5128 8.4620 9.4066 9.1307 9.9000 7.1294 7.4857 5.4831 5.4910 5.5228 5.5278 5.5650 5.5478 5.6038 5.6045 5.8327 5.8828 5.9460 5.9662 5.9822 6.0086 6.0648 6.1135 6.2746 6.2766 6.3503 6.3540 6.4797 6.4819 6.5669 6.5700 7.6616 7.6948 1.0225 1.7824 1.9447 2.2914 2.7275 1.3036 1.2094 2.8714 0.7307 0.9038 1.6361 3.0019 4.7180 6.3844 1.4675 2.6545 0.1524 0.9858 2.4416 2.8819 1.1834 2.2647 0.9476 1.6852 1.4277 0.3516 3.4117 0.5792 23.5134 15.5000 7.7482 2.8386 2.6709 0.8509 0.3981 1.2585 2.6051 0.2619 26.8099 33.1690 2.5754 40.3662 3.1163 2.4887 0.1729 4.1155 1.5798 101.8003 32.9941 48.7973 2.1554 1.4731 5.4719 2.9625 6.0170 6.0033 1.9074 2.2869 4.1614 2.2322 1.6450 6.2575 2.1743 9.1008 9.4900 2.5386 2.1789 3.0679 1.8160 3.4837 9.0135 28.9963 4.8327 1.3217 0.1220 8.0530 9.6515 7.0775 17.7090 51.5987 0.0450 1.8245 21.5898 6.1392 1.9432 8.1155 10.1464 28.5664 9.9187 15.1500 17.6222 18.0828 40.8554 41.2007 9.1871 3.5379 15.3566 2.0092 4.4739 37.2487 15.5033 26.4666 65.6042 1.0996 127.5487 118.2927 53.2785 54.4589 69.7937 34.6625 35.1943 2.7739 14.8363 29.3329 4.4811 3.6914 228.9369 361.4133 108.2513 49.5187 14.4740 0.3805 20.9303 138.0979 8.6858 14.8025 56.7391 32.6679 36.5980 27.7376 19.0065 35.2604 8.6127 17.0384 40.3000 66.0699 14.9229 118.2251 43.9601 20.8199 0.2434 0.0376 27.7806 4.1513 29.6657 18.7446 9.3112 9.3792 45.5011 53.1868 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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