Gaussian 09 GINC-KIMIK2019 CBGUSER 000276399 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.20969999999977 0 1 AuxInfo=1/0/N:26,25,17,18,20,21,22,19,15,24,23,16,14,12,11,10,9,13,8,7,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.2/rA:51OOOOONNN2CCCCC3C3CC3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s2s9;s3s10;s1s11;s6s7s8;s6;s5s12;s8s14;s7;s7;s14;s4s17;s4s18;s16;s19;s22s23;s23;s24;s9;s10;s11;s12;s15;s15;s17;s17;s18;s18;s2;s3;s19;s20;s20;s21;s21;s22;s5;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32506.inp" -scrdir="/scratch/" chk=000276399.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 000276399 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 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 9 12 10 37 11 38 20 21 15 45 9 13 14 13 17 18 13 16 10 27 11 28 12 29 15 30 16 19 31 32 22 20 33 34 21 35 36 23 39 40 41 42 43 24 44 24 25 26 46 47 48 49 50 51 1.4353 1.4589 1.4115 0.9939 1.4273 0.9965 1.4411 1.4423 1.4283 0.9845 1.4646 1.442 1.4191 1.4374 1.5056 1.5037 1.3417 1.4128 1.5613 1.1246 1.5608 1.1147 1.5417 1.1086 1.5325 1.1182 1.4365 1.4017 1.1061 1.1085 1.4045 1.5361 1.1111 1.1136 1.5356 1.1142 1.1113 1.391 1.0941 1.1051 1.104 1.104 1.1051 1.389 1.0893 1.4336 1.495 1.4955 1.0992 1.099 1.1 1.0992 1.0995 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 9 10 11 20 15 9 9 13 13 13 17 13 1 1 1 6 6 10 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 15 6 6 7 6 6 16 5 5 5 12 12 31 8 8 14 7 7 7 20 20 33 7 7 7 21 21 35 14 14 23 4 4 4 17 17 40 4 4 4 18 18 42 16 16 24 19 19 24 22 22 23 23 23 23 46 46 47 24 24 24 49 49 50 1 2 3 4 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 12 37 38 21 45 13 14 14 17 18 18 16 6 10 27 10 27 27 9 11 28 11 28 28 10 12 29 12 29 29 11 15 30 15 30 30 7 8 8 16 19 19 12 31 32 31 32 32 14 22 22 20 33 34 33 34 34 21 35 36 35 36 36 23 39 39 17 40 41 40 41 41 18 42 43 42 43 43 24 44 44 24 25 25 23 26 26 46 47 48 47 48 48 49 50 51 50 51 51 111.8642 111.9782 109.5392 112.7033 109.9976 124.0999 130.139 105.531 110.9687 111.8368 110.7377 106.1153 109.5618 106.0717 103.6739 115.9701 108.8164 111.9863 117.2801 109.4859 102.5418 105.3178 110.3048 112.0912 110.1937 106.3328 108.0424 105.9714 112.2375 113.8932 105.9388 105.0727 107.2872 114.9717 111.3232 111.5914 118.2793 112.275 129.4061 106.0111 133.3325 120.6504 110.1627 109.6287 102.9091 111.526 111.8522 110.4249 110.026 129.5516 120.4219 107.8265 108.8305 112.0844 110.706 110.1588 107.2483 107.8476 112.2362 108.559 110.44 110.7267 107.0376 118.3836 121.0976 120.5133 110.6795 102.3688 109.0836 111.9613 111.9725 110.3424 110.7523 109.031 102.3067 112.0079 111.9582 110.3426 118.6956 119.2621 122.042 121.1481 118.9894 119.8624 120.6992 119.4004 119.9002 111.4773 112.6944 111.1646 107.0291 107.3232 106.852 111.3645 111.2865 112.5491 107.4801 106.9635 106.9102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 12 12 12 9 9 9 37 37 37 38 38 38 21 21 21 20 20 20 45 45 45 13 13 13 14 14 14 9 9 14 14 9 9 13 13 17 17 18 18 13 13 13 18 18 18 13 13 13 17 17 17 16 16 13 13 1 1 1 6 6 6 27 27 27 2 2 2 9 9 9 28 28 28 3 3 3 10 10 10 29 29 29 1 1 1 11 11 11 30 30 30 6 6 19 19 6 6 16 16 8 8 14 14 7 7 7 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 14 14 39 39 16 16 44 44 19 19 25 25 19 19 19 24 24 24 22 22 22 23 23 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 9 9 9 12 12 12 10 10 10 11 11 11 20 20 20 21 21 21 15 15 15 9 9 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 13 13 16 16 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 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 6 10 27 11 15 30 9 11 28 10 12 29 17 40 41 18 42 43 12 31 32 1 10 27 1 10 27 7 8 7 8 16 19 16 19 6 8 6 8 20 33 34 20 33 34 21 35 36 21 35 36 6 7 14 22 2 11 28 2 11 28 2 11 28 3 12 29 3 12 29 3 12 29 1 15 30 1 15 30 1 15 30 5 31 32 5 31 32 5 31 32 8 22 8 22 23 39 23 39 24 44 24 44 4 40 41 4 40 41 4 40 41 4 42 43 4 42 43 4 42 43 24 25 24 25 23 26 23 26 22 26 22 26 46 47 48 46 47 48 49 50 51 49 50 51 103.5917 -22.2819 -140.3856 22.3837 144.4976 -96.6248 -43.0915 76.7609 -164.0694 43.3561 157.7678 -79.593 -58.6505 -178.1231 64.9757 58.6112 -65.0722 178.0794 -61.9754 61.1142 178.6214 112.0258 -127.9826 -0.6875 -61.6381 58.3536 -174.3513 5.1183 -176.9563 -179.9054 -1.98 176.5356 -4.3792 1.9782 -178.9365 -100.1144 82.3705 135.6855 -41.8296 175.9097 55.7726 -62.6814 -59.2674 -179.4045 62.1416 -176.4694 61.6605 -56.4494 59.2013 -62.6687 179.2213 1.0791 178.7144 0.243 179.9614 134.8337 12.8015 -108.3375 12.9694 -109.0627 129.7983 -112.732 125.2359 4.0969 -12.2054 -126.8465 108.2523 114.7372 0.0961 -124.8051 -125.2976 120.0613 -4.8399 -129.9998 114.4482 -13.6894 -12.74 -128.2921 103.5703 111.1309 -4.4211 -132.5587 86.4959 -35.4769 -159.6965 -157.455 80.5722 -43.6474 -29.452 -151.4248 84.3556 -1.4449 178.8069 179.3285 -0.4197 -178.6412 2.2057 0.3367 -178.8164 -179.4685 0.3635 0.2247 -179.9433 57.536 171.0563 -64.4106 176.4837 -69.996 54.5371 -65.0633 48.4571 172.9901 -57.4337 64.5218 -170.9201 65.5412 -172.5033 -47.9452 -176.0766 -54.1211 70.4371 -0.0761 -179.9276 179.0822 -0.7694 0.0354 179.8867 -179.7917 0.0596 -0.1132 -179.9638 179.737 -0.1135 -122.0038 -1.6287 118.2965 58.1426 178.5178 -61.557 119.9581 -120.1368 -0.1511 -60.1894 59.7157 179.7014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18262 LenP2D= 56181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.86D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00306 0.00500 0.00584 0.00736 0.00774 0.00831 0.00841 0.01086 0.01145 0.01294 0.01443 0.01476 0.01479 0.01564 0.01632 0.01652 0.01739 0.01822 0.01903 0.02001 0.02135 0.02149 0.02207 0.03117 0.03269 0.03367 0.03794 0.04058 0.04226 0.04424 0.04900 0.04944 0.04985 0.05099 0.05403 0.05457 0.05620 0.05721 0.05915 0.06040 0.06212 0.06261 0.06313 0.06920 0.07163 0.07172 0.07177 0.07195 0.07445 0.08304 0.08611 0.08752 0.08863 0.08908 0.09188 0.10871 0.11566 0.11622 0.11667 0.12172 0.13245 0.13752 0.14244 0.15450 0.15783 0.15854 0.15994 0.15999 0.16000 0.16000 0.16006 0.16016 0.16053 0.16156 0.16355 0.16430 0.17122 0.19279 0.19736 0.21384 0.22015 0.22185 0.23102 0.23560 0.23990 0.24849 0.24910 0.24979 0.24999 0.25137 0.26551 0.26770 0.27648 0.28141 0.28863 0.28930 0.30389 0.30717 0.30942 0.31313 0.31781 0.32086 0.32173 0.32230 0.32435 0.32502 0.32739 0.32777 0.32881 0.32933 0.33057 0.33123 0.33125 0.33244 0.33272 0.33647 0.33717 0.33755 0.33774 0.33789 0.33870 0.34309 0.34520 0.34707 0.34919 0.36727 0.37480 0.37975 0.38270 0.38687 0.39391 0.40117 0.40418 0.41354 0.42091 0.42228 0.43011 0.43094 0.44896 0.46351 0.46872 0.48409 0.48704 0.50505 0.54344 0.58290 RFO step: Lambda=-1.31073977D-07. 1 2 0.00093253 0.00000072 0.00000045 0.00000030 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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0.00032 0.00039 0.00060 0.00055 0.00061 -0.00034 -0.00036 -0.00020 -0.00025 -0.00026 -0.00011 -0.00039 -0.00041 -0.00026 0.00012 0.00009 -0.00047 -0.00050 0.00007 0.00008 0.00014 0.00015 -0.00002 -0.00003 0.00001 0.00000 -0.00021 -0.00019 -0.00022 -0.00024 -0.00022 -0.00025 -0.00036 -0.00036 -0.00034 -0.00036 -0.00035 -0.00033 2.78823 2.83565 2.74656 1.88601 2.75521 1.88603 2.78032 2.78567 2.76453 1.87398 2.75567 2.70183 2.69211 2.64108 2.83259 2.81478 2.53378 2.67056 2.96653 2.08204 2.99821 2.08113 2.91257 2.09515 2.88646 2.09117 2.70803 2.66817 2.10122 2.08397 2.66376 2.90305 2.08464 2.10172 2.90337 2.09804 2.08393 2.67998 2.07071 2.08289 2.10223 2.10075 2.08288 2.67070 2.06858 2.71680 2.87093 2.87044 2.09241 2.08449 2.09246 2.09234 2.09202 2.08421 1.90329 1.93510 1.86270 1.91912 1.87783 2.13159 2.29429 1.84458 2.05851 2.01285 1.94353 1.83346 1.99544 1.81322 1.83869 2.04512 1.83129 1.93164 2.05945 1.96340 1.81967 1.84648 1.87051 1.89829 1.95491 1.92231 1.91003 1.83974 1.89906 1.93712 1.83119 1.85162 1.90732 2.01608 1.92632 1.92517 2.11375 1.97352 2.19519 1.83457 2.33206 2.11601 1.94845 1.94204 1.84348 1.90683 1.91720 1.90467 1.93693 2.25307 2.09271 1.90324 1.92211 1.91044 1.92893 1.91059 1.88843 1.90036 1.92660 1.89962 1.92488 1.93324 1.87908 2.06656 2.13959 2.07680 1.94157 1.84172 1.91675 1.93543 1.91563 1.91148 1.94697 1.91338 1.83988 1.91691 1.93329 1.91194 2.08902 2.08580 2.10829 2.10685 2.07785 2.09841 2.09431 2.09246 2.09635 1.94881 1.94218 1.94673 1.88340 1.85931 1.87951 1.94817 1.94910 1.94004 1.86132 1.88063 1.88075 1.67473 -0.57526 -2.60726 0.57547 2.71762 -1.49011 -0.65412 1.50363 -2.72572 0.58870 2.63019 -1.51889 -1.01700 -3.11725 1.10727 1.01900 -1.10818 3.11851 -0.93314 1.20229 -3.01625 1.81344 -2.34236 -0.19209 -1.52481 0.60257 2.75284 -0.16322 2.93947 3.13108 -0.04941 -2.91484 0.26347 0.05402 -3.05085 -1.15638 2.02933 2.77057 -0.32690 2.89317 0.77377 -1.30029 -1.00472 -3.12412 1.08500 -2.87491 1.29291 -0.76585 1.00183 -1.11354 3.11089 0.02151 3.12204 0.01515 3.12318 2.56103 0.34585 -1.67756 0.34168 -1.87351 2.38627 -1.75641 2.31159 0.28818 -0.19338 -2.28389 1.92056 2.07867 -0.01184 -2.09057 -2.20009 1.99258 -0.08615 -2.43422 1.81704 -0.38153 -0.32228 -2.35421 1.73041 1.73094 -0.30099 -2.49956 1.07921 -1.07629 3.11813 3.09957 0.94407 -1.14469 -0.98446 -3.13996 1.05446 -0.04457 3.12707 3.06594 -0.04561 -3.13910 0.02639 0.04396 -3.07374 -3.08807 0.04135 0.01737 -3.13640 1.00547 3.04945 -1.11946 3.12072 -1.11849 0.99579 -1.08416 0.95982 3.07410 -1.00638 1.11876 -3.05011 1.11004 -3.04800 -0.93369 -3.09468 -0.96953 1.14477 -0.01543 3.13853 3.10314 -0.02608 0.01057 3.14018 -3.11869 0.01092 -0.01169 -3.14127 3.11738 -0.01220 -2.12606 -0.02036 2.07896 1.02784 3.13354 -1.05032 2.10311 -2.09820 0.00285 -1.05048 1.03140 3.13245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000012 0.004846 0.000933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.427059e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 9 12 10 37 11 38 20 21 15 45 9 13 14 13 17 18 13 16 10 27 11 28 12 29 15 30 16 19 31 32 22 20 33 34 21 35 36 23 39 40 41 42 43 24 44 24 25 26 46 47 48 49 50 51 1.4755 1.5005 1.4533 0.9981 1.458 0.998 1.4712 1.4741 1.463 0.9917 1.4583 1.4297 1.4246 1.3975 1.4987 1.4895 1.3409 1.4132 1.5699 1.1018 1.5866 1.1013 1.5412 1.1087 1.5274 1.1066 1.433 1.412 1.1119 1.1028 1.4096 1.5363 1.1032 1.1122 1.5364 1.1102 1.1028 1.4182 1.0958 1.1022 1.1125 1.1117 1.1022 1.4133 1.0946 1.4377 1.5192 1.519 1.1073 1.1031 1.1073 1.1072 1.1071 1.1029 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 9 10 11 20 15 9 9 13 13 13 17 13 1 1 1 6 6 10 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 15 6 6 7 6 6 16 5 5 5 12 12 31 8 8 14 7 7 7 20 20 33 7 7 7 21 21 35 14 14 23 4 4 4 17 17 40 4 4 4 18 18 42 16 16 24 19 19 24 22 22 23 23 23 23 46 46 47 24 24 24 49 49 50 1 2 3 4 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 12 37 38 21 45 13 14 14 17 18 18 16 6 10 27 10 27 27 9 11 28 11 28 28 10 12 29 12 29 29 11 15 30 15 30 30 7 8 8 16 19 19 12 31 32 31 32 32 14 22 22 20 33 34 33 34 34 21 35 36 35 36 36 23 39 39 17 40 41 40 41 41 18 42 43 42 43 43 24 44 44 24 25 25 23 26 26 46 47 48 47 48 48 49 50 51 50 51 51 109.0588 110.8727 106.744 109.9663 107.5962 122.1324 131.4412 105.6876 117.9628 115.3389 111.3776 105.0488 114.3265 103.8903 105.3481 117.1795 104.9279 110.6733 117.9889 112.4984 104.2682 105.7953 107.1729 108.7598 111.9989 110.1367 109.4409 105.4119 108.8021 111.0013 104.9326 106.0933 109.281 115.522 110.3616 110.2888 121.1065 113.0729 125.7779 105.1124 133.6128 121.2412 111.6349 111.2635 105.6337 109.2615 109.838 109.1303 110.98 129.0926 119.9004 109.0534 110.1321 109.4678 110.5093 109.4659 108.1949 108.8833 110.3829 108.8358 110.2848 110.7701 107.6697 118.404 122.5898 118.993 111.2439 105.5249 109.8235 110.8923 109.7549 109.5179 111.553 109.631 105.423 109.8277 110.7714 109.5399 119.6922 119.5108 120.7933 120.7114 119.0556 120.2292 119.9978 119.8882 120.1104 111.659 111.2785 111.5417 107.9099 106.5288 107.6882 111.6261 111.6739 111.1567 106.644 107.7507 107.7584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 12 12 12 9 9 9 37 37 37 38 38 38 21 21 21 20 20 20 45 45 45 13 13 13 14 14 14 9 9 14 14 9 9 13 13 17 17 18 18 13 13 13 18 18 18 13 13 13 17 17 17 16 16 13 13 1 1 1 6 6 6 27 27 27 2 2 2 9 9 9 28 28 28 3 3 3 10 10 10 29 29 29 1 1 1 11 11 11 30 30 30 6 6 19 19 6 6 16 16 8 8 14 14 7 7 7 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 14 14 39 39 16 16 44 44 19 19 25 25 19 19 19 24 24 24 22 22 22 23 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 9 9 9 12 12 12 10 10 10 11 11 11 20 20 20 21 21 21 15 15 15 9 9 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 13 13 16 16 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 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 6 10 27 11 15 30 9 11 28 10 12 29 17 40 41 18 42 43 12 31 32 1 10 27 1 10 27 7 8 7 8 16 19 16 19 6 8 6 8 20 33 34 20 33 34 21 35 36 21 35 36 6 7 14 22 2 11 28 2 11 28 2 11 28 3 12 29 3 12 29 3 12 29 1 15 30 1 15 30 1 15 30 5 31 32 5 31 32 5 31 32 8 22 8 22 23 39 23 39 24 44 24 44 4 40 41 4 40 41 4 40 41 4 42 43 4 42 43 4 42 43 24 25 24 25 23 26 23 26 22 26 22 26 46 47 48 46 47 48 49 50 51 49 50 95.9865 -32.9298 -149.3531 32.9317 155.6866 -85.4144 -37.5603 86.0657 -156.2562 33.8148 150.7783 -86.9305 -58.2662 -178.6037 63.4441 58.3853 -63.4909 178.6842 -53.3623 68.9922 -172.7093 103.9705 -134.1397 -10.9362 -87.3683 34.5216 157.7251 -9.4092 168.3452 179.3967 -2.8489 -166.9601 15.2101 3.0814 -174.7484 -66.2047 116.342 158.7219 -18.7313 165.729 44.3031 -74.5338 -57.5394 -178.9653 62.1978 -164.679 74.1246 -43.8366 57.3757 -63.8207 178.2181 1.2738 178.9037 0.818 178.8972 146.7288 19.8096 -96.1181 19.572 -107.3472 136.7251 -100.644 132.4368 16.5091 -11.0988 -130.8685 110.016 119.0712 -0.6985 -119.8139 -126.0855 114.1448 -4.9706 -139.423 104.1381 -21.81 -18.4296 -134.8685 99.1834 99.2119 -17.227 -143.1752 61.7803 -61.7156 178.6069 177.5618 54.066 -65.6116 -56.4529 -179.9487 60.3737 -2.5137 179.2059 175.6487 -2.6317 -179.9167 1.4178 2.534 -176.1316 -176.9232 2.3831 1.0079 -179.6858 57.5862 174.7008 -64.1639 178.7824 -64.103 57.0323 -62.1522 54.9624 176.0976 -57.6416 64.1209 -174.7468 63.6148 -174.6228 -53.4904 -177.2894 -55.527 65.6054 -0.891 179.8197 177.8236 -1.4657 0.6015 179.9144 -178.6957 0.6172 -0.6686 -179.98 178.6123 -0.6991 -121.8026 -1.1556 119.1285 58.9046 179.5516 -60.1643 120.5203 -120.1974 0.1827 -60.1676 59.1147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.20969999999977 AuxInfo=1/0/N:26,25,17,18,20,21,22,19,15,24,23,16,14,12,11,10,9,13,8,7,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.2/rA:51OOOOONNN2CCCCC3C3CC3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s2s9;s3s10;s1s11;s6s7s8;s6;s5s12;s8s14;s7;s7;s14;s4s17;s4s18;s16;s19;s22s23;s23;s24;s9;s10;s11;s12;s15;s15;s17;s17;s18;s18;s2;s3;s19;s20;s20;s21;s21;s22;s5;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2385953 0.1566858 0.1135210 -14.05867 -14.02458 -13.99251 -10.00812 -9.99213 -9.98234 -9.97224 -9.96082 -9.94882 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0.10741 0.02727 0.11278 0.18046 -0.21779 -0.10332 0.03986 0.02194 0.36448 -0.00339 0.00957 -0.38105 -0.19500 -1.03160 -0.09078 0.25830 0.07656 0.10085 -0.07980 0.15667 0.56406 -0.01870 0.02612 -0.18489 0.18796 0.03793 0.35656 -0.37480 -0.12096 -0.15565 0.41179 -0.43764 0.25795 -0.07401 -0.00592 0.09716 0.37709 -0.39259 0.80748 0.15055 0.92437 1.26185 -0.26488 -0.20959 -0.80434 0.77686 0.86779 0.41691 -0.62892 0.29967 0.44183 -0.51068 0.68091 -1.16892 -0.70089 -0.07210 0.69956 0.32120 -0.34941 -0.51425 0.95524 -0.40069 -0.05854 0.02953 0.13084 0.27375 0.00434 -0.05147 0.01804 0.00212 -0.01179 -0.01069 0.03433 -0.02715 0.00086 -0.00367 0.01051 -0.00695 -0.00628 0.00276 0.02240 -0.00411 0.00303 -0.07161 -0.10024 0.01410 0.01006 -0.11360 0.00835 -0.03574 0.03386 0.00548 0.00182 -0.01206 0.00210 0.00104 -0.00114 0.00237 -0.00148 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 1 0.1811 1.5180 1.7139 2.2967 -149.4186 -163.0034 -156.8020 15.3649 -3.3533 6.8738 6.9894 -6.5954 -0.3940 15.3649 -3.3533 6.8738 -123.1591 -29.0724 -12.8774 4.1799 6.6471 26.9657 13.9499 -44.7608 59.0941 -28.0305 -7156.5660 -4887.9973 -1422.8951 850.5726 391.0356 769.5819 411.3739 212.9825 340.6491 -2067.4663 -1310.2623 -1173.8427 6.4047 99.4960 155.5498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20969999999977 AuxInfo=1/0/N:26,25,17,18,20,21,22,19,15,24,23,16,14,12,11,10,9,13,8,7,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.2/rA:51OOOOONNN2CCCCC3C3CC3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s2s9;s3s10;s1s11;s6s7s8;s6;s5s12;s8s14;s7;s7;s14;s4s17;s4s18;s16;s19;s22s23;s23;s24;s9;s10;s11;s12;s15;s15;s17;s17;s18;s18;s2;s3;s19;s20;s20;s21;s21;s22;s5;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2321327 0.1624986 0.1110784 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= 298 299 299 299 300 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18268 LenP2D= 56142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.16D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 298 298 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1239.21391614066 -1239.19308245214 0.020833688523 -1239.55392365364 -0.360841201501 -1239.59592407965 -0.042000426006 -1239.65447372759 -0.058549647943 -1239.65943770224 -0.004963974651 -1239.65977649370 -0.000338791460 -1239.65987564372 -0.000099150018 -1239.65988206538 -0.000006421662 -1239.65990548740 -0.000023422022 -1239.65991231149 -0.000006824091 -1239.65991156725 0.000000744247 -1239.65991248084 -0.000000913597 -1239.65991251095 -0.000000030103 -1239.65991251198 -0.000000001028 -1239.65991251226 -0.000000000284 -1239.65991251216 0.000000000103 -1239.65991251 17 1.234664641505e+03 -7.955622143808e+03 2.951113398706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. 7.12520468e-02 5.97230762e-01 6.74300762e-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 8 8 8 8 8 7 7 7 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 0.008903614 -0.000730568 -0.018025909 -0.010461309 -0.017075406 0.026124616 -0.024154499 0.005863214 0.011037269 0.012089069 -0.013903603 -0.006324490 -0.012461557 -0.000680560 -0.025230830 0.006406659 -0.017274113 0.004103829 -0.018845360 -0.013824065 -0.002382099 0.008059439 -0.001551026 -0.000719103 0.014369344 -0.010482058 -0.004656962 0.019344033 0.007609867 -0.002351744 0.001018490 0.007482712 -0.008962154 0.003970623 0.013146075 -0.001044918 -0.000991672 0.015825428 0.005693620 0.008081682 -0.005159038 0.001894947 -0.008999798 0.008823432 0.007410611 0.014913106 0.006475393 -0.001146424 0.002451812 0.007766076 -0.004708692 0.000611114 0.001887513 0.007500052 0.012953618 0.011300603 -0.001884773 -0.000264275 -0.002974437 -0.011658566 0.000471439 -0.009051864 0.006839625 0.014142852 -0.005329599 -0.001212778 -0.006105732 -0.005879877 0.001085334 -0.006004068 0.004236641 0.000655409 -0.007819262 0.007014347 -0.000055071 -0.008575671 -0.004490650 0.000240914 -0.014926568 -0.007369469 0.009616786 -0.004963331 -0.001004567 -0.009241966 0.005720259 -0.002640866 -0.004227358 0.005285555 0.012674912 0.000899829 0.003556464 -0.000071566 0.008303066 0.003308477 -0.003272179 0.004030493 0.001797855 -0.001375451 0.002591821 0.000587096 -0.000156727 0.003526890 0.000525776 0.003304003 -0.002430978 0.001555403 0.000634786 -0.003862504 0.001267339 -0.002288904 -0.000815448 0.001399589 0.001058480 -0.001486374 -0.004523117 -0.001518670 0.003125155 -0.004083984 0.006187845 -0.002280219 -0.002227963 0.006558435 -0.000702463 -0.001758152 0.004154295 0.004898043 -0.003665959 0.002997803 0.006277932 -0.001189126 -0.003164724 0.000046388 0.001622947 -0.003976594 -0.001878666 -0.004317262 -0.001463346 0.003274096 0.002840412 0.002148313 -0.000085448 -0.004528019 -0.001161655 -0.002525282 -0.004164975 0.001851328 0.003378919 -0.004546044 0.001906631 -0.002483561 0.002323636 -0.003036551 -0.000170865 0.026124616 0.007656905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1239.68635836471 -1239.68638370019 -0.000025335482 -1239.68638354300 0.000000157199 -1239.68638392609 -0.000000383093 -1239.68638395118 -0.000000025088 -1239.68638396120 -0.000000010021 -1239.68638396154 -0.000000000345 -1239.68638396163 -0.000000000089 -1239.68638396162 0.000000000013 -1239.68638396 9 1.233933160743e+03 -7.935285267068e+03 2.941080660809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794787 -18.792519 -18.780886 -18.768882 -18.761997 -14.064964 -14.034975 -13.991336 -10.015022 -9.999454 -9.988304 -9.977166 -9.967308 -9.954335 -9.952776 -9.950647 -9.949257 -9.942416 -9.935101 -9.931607 -9.917650 -9.914443 -9.909766 -9.903144 -9.893565 -9.892711 -0.986340 -0.963387 -0.950264 -0.943337 -0.939281 -0.928641 -0.866746 -0.826115 -0.779187 -0.723949 -0.717694 -0.713933 -0.701829 -0.692049 -0.661111 -0.641475 -0.626167 -0.604109 -0.602488 -0.590488 -0.558890 -0.555071 -0.538885 -0.531225 -0.512661 -0.503178 -0.492898 -0.488834 -0.464631 -0.457518 -0.449974 -0.444180 -0.434264 -0.432105 -0.426294 -0.421905 -0.410245 -0.405042 -0.400266 -0.393352 -0.391021 -0.388411 -0.386290 -0.380254 -0.375020 -0.367332 -0.363777 -0.359525 -0.354456 -0.343276 -0.342990 -0.338693 -0.328707 -0.328132 -0.315075 -0.311019 -0.304278 -0.303221 -0.289710 -0.282764 -0.276615 -0.268041 -0.259692 -0.250879 -0.240773 -0.232901 -0.226543 -0.223175 -0.211867 -0.205102 -0.184730 -0.052022 -0.031819 -0.012044 0.010077 0.030721 0.038242 0.050029 0.057655 0.073922 0.079037 0.081668 0.086037 0.087894 0.091139 0.096536 0.101190 0.107703 0.111098 0.113388 0.115999 0.117797 0.120047 0.128035 0.129976 0.135309 0.137828 0.139658 0.143924 0.145409 0.147901 0.152311 0.157659 0.159921 0.163194 0.167927 0.169846 0.175112 0.179620 0.185954 0.190805 0.194467 0.197238 0.200102 0.204209 0.206339 0.215038 0.218469 0.219863 0.232297 0.237571 0.241068 0.246492 0.251179 0.258423 0.264399 0.274836 0.282882 0.284450 0.288841 0.292794 0.300991 0.305099 0.309544 0.313852 0.319244 0.321789 0.328129 0.333318 0.339125 0.346508 0.351919 0.355927 0.361926 0.363249 0.367197 0.368200 0.376866 0.381801 0.384437 0.389763 0.391401 0.394740 0.403332 0.404874 0.410117 0.418551 0.422587 0.430066 0.437414 0.450070 0.456108 0.463932 0.471428 0.477145 0.481818 0.485464 0.497463 0.502307 0.518036 0.531000 0.540349 0.553540 0.555932 0.563693 0.577900 0.589351 0.618219 0.625776 0.628322 0.638762 0.655092 0.661368 0.679735 0.686192 0.696347 0.711275 0.728881 0.735213 0.761364 0.771063 0.778594 0.798743 0.815893 0.822689 0.838872 0.843156 0.850212 0.860290 0.865791 0.878912 0.881840 0.894962 0.902585 0.907135 0.918880 0.933581 0.940323 0.942068 0.955523 0.971308 0.982304 0.991949 1.007470 1.008277 1.015558 1.022569 1.029696 1.037186 1.047306 1.049674 1.059006 1.066071 1.073807 1.089628 1.092961 1.102770 1.112726 1.115019 1.120681 1.123233 1.130276 1.146732 1.156171 1.159934 1.191438 1.198240 1.206620 1.215116 1.223684 1.238775 1.279379 1.303457 1.313940 1.363841 1.367250 1.393073 1.452674 1.465293 1.504003 1.514365 1.560891 1.565410 1.657556 1.669312 1.705718 1.799731 1.834180 22.342098 22.402239 22.471265 22.493481 22.509292 22.539444 22.548928 22.567999 22.597704 22.610048 22.624101 22.628189 22.642162 22.650588 22.653305 22.692050 22.736925 22.826037 31.516483 31.564601 31.589393 41.475343 41.485547 41.514048 41.527542 41.544448 29.117174 29.117599 29.117895 29.118254 29.118834 22.044345 22.047141 22.046060 15.959124 15.955146 15.958609 15.958681 15.957047 15.958407 15.958466 15.952882 15.958290 15.956874 15.957218 15.952299 15.955614 15.955635 15.952604 15.953625 15.955772 15.955883 2.194731 2.447746 2.097627 2.509975 2.376551 2.546423 1.939331 2.041308 1.530304 1.767642 1.734138 1.513182 1.661280 1.596773 1.634151 1.600102 1.642783 1.653195 1.594231 1.672268 1.595193 1.573520 1.535169 1.555017 1.503038 1.520461 1.383554 1.318351 1.487398 1.593372 1.611142 1.419262 1.371174 1.185601 1.335936 1.333144 1.651416 1.512524 1.349551 1.332225 1.340604 1.396238 1.205668 1.299612 1.468175 1.431926 1.313767 1.465588 0.995741 1.395476 1.215439 1.884978 1.208799 1.482260 1.551246 1.626247 1.839047 1.971136 1.564522 2.118980 1.616739 2.028533 2.195456 2.204705 2.202166 1.673455 1.935845 2.241125 2.107538 1.508411 1.616887 1.615663 1.700148 1.851535 1.951750 1.906408 1.981771 1.444111 1.794781 1.579095 1.248737 1.569538 1.562804 1.668506 1.428021 1.589895 1.710208 1.443611 1.530146 1.873442 1.741412 1.385248 1.314092 1.670936 1.552281 1.572994 1.393143 1.566788 1.102155 1.376653 1.492321 1.635789 1.458358 1.344933 1.396188 1.341070 1.294142 1.599536 1.749917 1.586025 1.713634 1.608238 1.434733 1.123615 1.833645 1.620484 1.710601 2.093131 1.467100 1.858617 1.712075 1.397720 1.575208 1.862456 1.396230 1.641332 1.959413 1.741511 1.598475 1.781537 1.453363 1.704393 1.861558 1.604135 2.115490 1.733657 1.677063 1.953716 1.848754 1.853215 1.949932 2.082798 1.843691 2.039208 2.123950 2.416223 1.918919 2.031903 1.899955 2.124558 1.691908 2.011622 1.519096 1.966169 2.256069 1.722438 2.104911 2.442925 2.380944 2.048772 2.089278 2.305869 1.878120 2.032573 2.441392 2.161824 1.721376 1.975476 2.504553 1.867630 1.947541 1.775535 2.202996 1.926103 2.162130 2.340448 2.324119 2.555458 2.520331 2.490604 2.391915 2.188813 2.707249 2.242875 2.452183 2.451352 2.442308 2.402106 2.666287 2.541307 2.280682 2.427884 2.642507 2.779686 2.596006 2.732359 2.546783 2.805726 2.885232 3.037188 2.794403 2.739839 2.886769 2.851786 2.855271 2.771124 2.846550 3.017536 2.729287 2.691162 2.888629 2.820129 2.760754 2.764362 2.805561 2.834504 2.713713 2.844028 2.886427 2.887503 2.878131 2.897117 2.795420 2.828260 2.881567 2.812509 2.746735 2.644352 2.616915 2.758706 2.714724 2.807221 2.826331 2.637949 2.848818 2.865552 2.847616 2.894801 2.913182 2.876597 2.635020 2.950153 3.114254 3.075515 3.332975 2.784956 2.957206 3.330097 3.436714 3.093362 3.810001 4.369760 4.341266 4.738206 4.744507 5.155040 5.007408 4.920834 57.409750 57.415431 57.401554 57.406992 57.411664 57.404245 57.410300 57.405495 57.377333 57.387801 57.402518 57.398047 57.390280 57.385506 57.394787 57.391200 57.399393 57.387470 80.070918 80.071377 80.068579 105.850546 105.851131 105.847284 105.844625 105.842775 1.233933160743D+03 PT12166.100S 2018-03-26T10:04:54.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13233 0.85936 0.94079 0.91004 1.19502 1.13428 1.10860 0.33803 0.30400 0.33572 1.13227 0.85952 0.94151 0.89794 1.14036 1.21399 1.11537 0.34493 0.40576 0.37638 1.13229 0.85951 0.93968 0.91361 1.07028 1.34999 1.04270 0.34931 0.52305 0.26901 1.13234 0.85941 0.94599 0.88209 1.26390 1.19301 0.97711 0.44761 0.37326 0.15496 1.13230 0.85953 0.94451 0.89152 1.24845 1.12971 1.08298 0.47166 0.33874 0.32027 1.15923 0.83090 0.82308 0.74294 0.96550 0.96636 1.14394 0.05733 0.10589 0.43457 1.15940 0.83074 0.82586 0.82089 0.92505 1.15482 0.93109 0.12557 0.32931 0.10745 1.15977 0.83028 0.88212 0.77647 0.90883 1.12119 0.88844 -0.09496 0.25436 0.29778 1.17444 0.81397 0.74821 0.58537 0.95053 0.79904 0.78776 0.17124 0.02441 0.07270 1.17440 0.81404 0.74374 0.54802 0.90329 0.86524 0.80007 0.18473 0.06919 0.11523 1.17439 0.81406 0.74497 0.55729 0.75806 0.94482 0.86829 0.01557 0.23236 0.07378 1.17445 0.81387 0.75290 0.54542 0.86743 0.79489 0.89572 0.10184 0.02251 0.04790 1.17439 0.81408 0.77275 0.29805 0.86515 0.81651 0.84439 -0.10117 0.16609 0.21134 1.17428 0.81387 0.75653 0.30402 0.83378 0.93804 0.84059 -0.05716 -0.14368 0.22598 1.17438 0.81416 0.74447 0.63656 0.91566 0.92841 0.76048 0.17929 0.17337 0.07334 1.17431 0.81388 0.75919 0.40632 0.89410 0.88631 0.82911 -0.06699 0.14906 0.21804 1.17434 0.81413 0.73286 0.63573 0.88953 0.95536 0.78355 0.07028 0.21194 0.09203 1.17433 0.81417 0.73373 0.62642 0.87511 0.86892 0.88596 0.05891 0.15708 0.15682 1.17426 0.81382 0.74483 0.53970 0.90670 0.96102 0.79968 0.11900 0.24814 0.26972 1.17438 0.81415 0.74694 0.59717 0.87327 0.85530 0.87292 0.09604 0.14363 0.15088 1.17438 0.81415 0.74646 0.60089 0.89131 0.97140 0.73872 0.10910 0.21089 0.06878 1.17432 0.81395 0.74864 0.56715 0.91791 0.95020 0.77608 0.19169 0.21624 0.24202 1.17435 0.81383 0.75198 0.42341 0.91440 0.91108 0.77243 -0.06343 -0.21920 0.20616 1.17434 0.81391 0.75389 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0.41920 0.89331 0.88760 0.82537 -0.06537 0.14737 0.21053 1.17432 0.81412 0.73244 0.64758 0.88585 0.95431 0.79791 0.06725 0.21688 0.10033 1.17431 0.81418 0.73584 0.61924 0.87644 0.81388 0.95038 0.04593 0.10876 0.21266 1.17429 0.81387 0.74108 0.56715 0.89260 0.95223 0.80332 0.10972 0.28725 0.27623 1.17440 0.81416 0.74475 0.60527 0.86482 0.77610 0.94781 0.09121 0.09526 0.19439 1.17440 0.81413 0.74315 0.62087 0.87462 0.94819 0.76573 0.10028 0.19017 0.08998 1.17435 0.81397 0.74802 0.57814 0.90879 0.94275 0.77536 0.16690 0.21040 0.24782 1.17440 0.81388 0.75089 0.44183 0.89733 0.90237 0.77304 -0.08179 -0.21758 0.20273 1.17439 0.81394 0.75212 0.41972 0.90132 0.90213 0.77505 -0.07684 -0.24652 0.20837 1.17419 0.81429 0.72178 0.74242 0.89713 0.91447 0.92067 0.19231 0.22830 0.22662 1.17419 0.81429 0.72221 0.73761 0.89115 0.92074 0.91944 0.18024 0.23688 0.22496 0.51409 0.20971 0.51836 0.22304 0.51732 0.25138 0.51200 0.21926 0.51190 0.29978 0.51290 0.25657 0.51246 0.22297 0.51021 0.25331 0.50982 0.25792 0.51013 0.25154 0.46977 0.14879 0.47263 0.16070 0.50831 0.15947 0.51475 0.26294 0.51189 0.30071 0.51234 0.29611 0.51493 0.26116 0.51405 0.23000 0.48464 0.16475 0.50840 0.26858 0.51177 0.24622 0.50799 0.26352 0.50835 0.26730 0.50831 0.26605 0.51219 0.25236 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 O O O O O N N N 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 -0.294274 -0.438320 -0.456244 -0.241370 -0.433227 -0.224726 -0.189980 -0.050164 -0.153051 -0.214064 -0.135813 -0.029683 0.184843 0.279933 -0.364435 -0.064590 -0.390967 -0.351619 -0.617754 -0.308164 -0.321525 -0.566496 0.342901 0.376311 -0.832170 -0.821708 0.276197 0.258607 0.231303 0.268735 0.188320 0.230528 0.264570 0.236477 0.232257 0.238336 0.381445 0.366676 0.332219 0.222310 0.187401 0.191555 0.223909 0.255942 0.350607 0.223014 0.242015 0.228493 0.224351 0.225636 0.235453 0.00000 -4.94997558e-03 3.59281204e-01 9.59497999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0126 0.9132 2.4388 2.6042 -147.6613 -158.9791 -166.4566 9.6534 0.1360 5.9733 10.0377 -1.2801 -8.7576 9.6534 0.1360 5.9733 -146.1569 -35.2690 17.8813 1.7707 4.1529 36.9570 1.8403 -56.1403 54.3868 -14.5562 -7292.7575 -4673.5171 -1677.9326 610.7651 676.6458 388.7113 442.2620 531.5712 528.8509 -1965.3381 -1343.9038 -1209.6899 -6.0091 268.6898 75.9822 0 -1239.686384 4.553E-9 2.741E-5 7.4627927,-0.9517294,-6.5110634,7.1770979,0.1011444,4.4410023 C01 [X(C18H25N3O5)] -0.00495 0.3592812 0.959498 @ 0.000065121 -0.000048386 0.000006063 -0.000061729 0.000019108 0.000018095 0.000018277 0.000046440 -0.000042223 0.000031388 -0.000019000 -0.000025777 -0.000015867 0.000017465 0.000016651 0.000002545 0.000026678 0.000030433 -0.000004540 0.000001766 0.000107113 0.000015417 0.000018449 -0.000055568 -0.000046063 -0.000007640 -0.000036638 0.000046230 -0.000029573 -0.000055211 -0.000028137 -0.000000281 0.000075689 -0.000089873 0.000038933 -0.000026812 -0.000048396 -0.000011141 0.000053711 -0.000004982 -0.000001935 -0.000067552 0.000019746 -0.000009511 -0.000030283 -0.000030825 -0.000007075 0.000029749 0.000069037 0.000034435 -0.000107882 0.000014524 0.000013414 -0.000027759 0.000011241 0.000006792 0.000044951 -0.000032921 0.000010557 0.000033452 -0.000035460 0.000009611 0.000063685 0.000022725 0.000004846 0.000014457 -0.000000727 -0.000025741 -0.000003639 -0.000024257 0.000029523 0.000003654 0.000001231 0.000009075 0.000004369 -0.000000638 0.000009117 -0.000005201 0.000011947 0.000001902 0.000009662 0.000007652 -0.000016910 0.000012697 -0.000005423 0.000004082 -0.000023276 0.000012125 -0.000015906 0.000008314 0.000017629 -0.000002831 0.000008240 0.000015260 -0.000003029 -0.000016428 -0.000011677 -0.000020092 0.000013618 -0.000005791 -0.000014517 0.000011681 -0.000014847 -0.000012265 0.000005372 -0.000003263 -0.000016627 0.000006603 0.000031480 -0.000006138 -0.000000919 0.000024237 -0.000024645 -0.000008117 0.000010154 -0.000007960 -0.000003018 0.000004165 -0.000010015 0.000001109 0.000000665 -0.000019502 -0.000003144 -0.000000898 -0.000005886 -0.000011461 -0.000005458 -0.000005675 -0.000009625 0.000001160 0.000003508 -0.000009908 0.000009036 0.000002563 0.000010738 0.000004417 0.000006129 -0.000006875 0.000001418 0.000004421 -0.000001903 0.000002542 0.000005228 -0.000006484 0.000004463 0.000007575 -0.000003067 -0.000000179 0.000005615 0.000001110 -0.000003879 0.000005050 -0.000002447 338.20969999999977 AuxInfo=1/0/N:26,25,17,18,20,21,22,19,15,24,23,16,14,12,11,10,9,13,8,7,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.2/rA:51OOOOONNN2CCCCC3C3CC3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s2s9;s3s10;s1s11;s6s7s8;s6;s5s12;s8s14;s7;s7;s14;s4s17;s4s18;s16;s19;s22s23;s23;s24;s9;s10;s11;s12;s15;s15;s17;s17;s18;s18;s2;s3;s19;s20;s20;s21;s21;s22;s5;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000276399 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H25N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.20969999999977 0 1 AuxInfo=1/0/N:26,25,17,18,20,21,22,19,15,24,23,16,14,12,11,10,9,13,8,7,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.2/rA:51OOOOONNN2CCCCC3C3CC3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s2s9;s3s10;s1s11;s6s7s8;s6;s5s12;s8s14;s7;s7;s14;s4s17;s4s18;s16;s19;s22s23;s23;s24;s9;s10;s11;s12;s15;s15;s17;s17;s18;s18;s2;s3;s19;s20;s20;s21;s21;s22;s5;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1014.inp" -scrdir="/scratch/" chk=000276399-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 000276399 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 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000357 0.000082 0.051484 0.013395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.804655e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2520.5850942901 310 724 310 97 97 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 51 51 51 1.00e+00 60 F C18H25N3O5 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 0 338.20969999999977 AuxInfo=1/0/N:26,25,17,18,20,21,22,19,15,24,23,16,14,12,11,10,9,13,8,7,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.2/rA:51OOOOONNN2CCCCC3C3CC3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s2s9;s3s10;s1s11;s6s7s8;s6;s5s12;s8s14;s7;s7;s14;s4s17;s4s18;s16;s19;s22s23;s23;s24;s9;s10;s11;s12;s15;s15;s17;s17;s18;s18;s2;s3;s19;s20;s20;s21;s21;s22;s5;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2321327 0.1624986 0.1110784 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= 21321 NPrTT= 108501 LenC2= 18268 LenP2D= 56142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.16D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 300 300 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1239.26444178513 -1239.23583570873 0.028606076401 -1239.58528140351 -0.349445694787 -1239.63805782095 -0.052776417433 -1239.68108716627 -0.043029345321 -1239.68576976590 -0.004682599627 -1239.68601497583 -0.000245209940 -1239.68608668791 -0.000071712075 -1239.68609388593 -0.000007198017 -1239.68626862534 -0.000174739416 -1239.68627470850 -0.000006083152 -1239.68627422752 0.000000480972 -1239.68627486036 -0.000000632836 -1239.68627487466 -0.000000014298 -1239.68627487547 -0.000000000812 -1239.68627487562 -0.000000000153 -1239.68627487567 -0.000000000044 -1239.68627488 17 1.233933638554e+03 -7.935285945239e+03 2.941080937519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523272 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= 740000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 5.54D+02 1.64D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.64D+02 2.63D+00. 153 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 5.43D-01 7.41D-02. 153 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 2.35D-04 9.28D-04. 97 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 2.36D-08 1.27D-05. 6 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 2.82D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.73D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 717 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.283 14.726 247.172 6.417 4.727 159.148 528.649 19.892 430.190 12.315 14.811 272.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10178.100S 2018-03-26T10:47:33.000+02:00 -18.79478 -18.79251 -18.78088 -18.76887 -18.76199 -14.06498 -14.03497 -13.99134 -10.01502 -9.99946 -9.98829 -9.97715 -9.96730 -9.95432 -9.95277 -9.95065 -9.94924 -9.94241 -9.93510 -9.93161 -9.91765 -9.91445 -9.90977 -9.90315 -9.89357 -9.89272 -0.98633 -0.96338 -0.95026 -0.94333 -0.93928 -0.92864 -0.86675 -0.82612 -0.77919 -0.72394 -0.71769 -0.71393 -0.70183 -0.69205 -0.66111 -0.64147 -0.62617 -0.60411 -0.60249 -0.59049 -0.55889 -0.55507 -0.53889 -0.53122 -0.51266 -0.50317 -0.49289 -0.48882 -0.46463 -0.45752 -0.44997 -0.44418 -0.43426 -0.43210 -0.42629 -0.42190 -0.41024 -0.40504 -0.40026 -0.39335 -0.39102 -0.38841 -0.38629 -0.38025 -0.37502 -0.36733 -0.36378 -0.35952 -0.35446 -0.34328 -0.34299 -0.33869 -0.32871 -0.32813 -0.31508 -0.31102 -0.30428 -0.30322 -0.28971 -0.28276 -0.27662 -0.26804 -0.25969 -0.25087 -0.24077 -0.23290 -0.22654 -0.22317 -0.21186 -0.20511 -0.18473 -0.05203 -0.03183 -0.01204 0.01008 0.03075 0.03825 0.05004 0.05763 0.07392 0.07904 0.08167 0.08603 0.08790 0.09116 0.09653 0.10119 0.10771 0.11111 0.11339 0.11601 0.11780 0.12004 0.12805 0.12998 0.13532 0.13784 0.13966 0.14392 0.14541 0.14791 0.15231 0.15766 0.15992 0.16321 0.16793 0.16984 0.17511 0.17963 0.18596 0.19080 0.19447 0.19725 0.20009 0.20421 0.20634 0.21504 0.21848 0.21986 0.23230 0.23756 0.24107 0.24650 0.25116 0.25844 0.26438 0.27486 0.28288 0.28446 0.28885 0.29279 0.30098 0.30510 0.30953 0.31383 0.31928 0.32181 0.32816 0.33335 0.33918 0.34652 0.35198 0.35593 0.36193 0.36326 0.36719 0.36823 0.37687 0.38181 0.38445 0.38978 0.39142 0.39474 0.40338 0.40488 0.41011 0.41854 0.42259 0.43005 0.43741 0.45009 0.45612 0.46393 0.47143 0.47717 0.48185 0.48547 0.49746 0.50230 0.51807 0.53105 0.54040 0.55354 0.55594 0.56365 0.57794 0.58934 0.61823 0.62580 0.62836 0.63878 0.65509 0.66138 0.67974 0.68622 0.69637 0.71130 0.72886 0.73523 0.76135 0.77106 0.77860 0.79876 0.81589 0.82273 0.83892 0.84318 0.85017 0.86028 0.86579 0.87892 0.88186 0.89497 0.90258 0.90713 0.91889 0.93360 0.94033 0.94209 0.95553 0.97132 0.98230 0.99194 1.00748 1.00828 1.01556 1.02258 1.02969 1.03720 1.04730 1.04967 1.05902 1.06607 1.07381 1.08963 1.09295 1.10275 1.11272 1.11503 1.12068 1.12323 1.13028 1.14674 1.15617 1.15996 1.19146 1.19823 1.20665 1.21510 1.22368 1.23879 1.27937 1.30348 1.31394 1.36385 1.36724 1.39305 1.45269 1.46529 1.50399 1.51439 1.56095 1.56540 1.65754 1.66932 1.70573 1.79975 1.83419 22.34209 22.40225 22.47126 22.49348 22.50930 22.53945 22.54893 22.56800 22.59771 22.61006 22.62410 22.62819 22.64217 22.65059 22.65330 22.69205 22.73692 22.82603 31.51648 31.56460 31.58939 41.47535 41.48555 41.51406 41.52755 41.54445 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 O O O O O N N N 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 -0.294301 -0.438353 -0.456321 -0.241399 -0.433246 -0.224772 -0.190085 -0.050237 -0.153011 -0.213950 -0.135623 -0.029683 0.184870 0.279951 -0.364442 -0.064542 -0.390864 -0.351514 -0.617609 -0.308134 -0.321485 -0.566587 0.343057 0.376322 -0.832219 -0.821779 0.276231 0.258503 0.231198 0.268739 0.188320 0.230538 0.264597 0.236407 0.232222 0.238278 0.381443 0.366670 0.332180 0.222307 0.187360 0.191503 0.223900 0.255929 0.350607 0.223019 0.242043 0.228479 0.224377 0.225651 0.235458 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 O O O N N N C C C C C C C C C C C C C C C C C C -0.294301 -0.056910 -0.089652 -0.241399 -0.082639 -0.224772 -0.190085 -0.050237 0.123220 0.044553 0.095575 0.239057 0.184870 0.279951 0.054416 -0.064542 0.110139 0.118986 -0.285429 0.101533 0.093918 -0.310658 0.343057 0.376322 -0.138676 -0.136294 0.00000 -2.44216174e-01 9.35128068e-02 9.90720292e-01 3.13283428e+02 1.47255228e+01 2.47172226e+02 6.41653231e+00 4.72655690e+00 1.59148056e+02 -8.7435 -3.9464 -0.0008 -0.0007 -0.0005 8.1404 29.1668 39.1342 41.8483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0826 39.0097 41.8427 56.5371 63.7654 83.2636 87.5786 98.5541 114.7141 118.2930 142.5202 145.7402 166.6880 173.4437 203.2595 211.8970 235.1252 239.1077 247.8275 273.4099 296.4387 298.9542 301.4769 307.3926 339.5634 341.0090 375.5207 389.8526 411.0466 425.3615 432.6807 448.3695 458.8389 464.8788 488.0470 515.6347 527.4377 550.0634 565.7105 590.3990 615.9750 619.6374 650.3442 668.1748 685.7181 701.8402 731.3542 757.4780 766.3327 792.8978 795.7712 821.9411 826.0589 836.2027 858.4987 889.7481 907.9095 929.5330 936.9054 960.2796 966.3819 986.7620 1002.4830 1007.4512 1013.8936 1023.4957 1032.6219 1039.0100 1044.0760 1052.7651 1053.5598 1057.6385 1073.8578 1081.4333 1089.2906 1105.0311 1109.7886 1141.1210 1151.3707 1181.0649 1188.9106 1195.6016 1210.5941 1235.8709 1247.2650 1248.3292 1258.3654 1271.5605 1275.9114 1281.1299 1286.0000 1291.6914 1297.9911 1299.8286 1310.5224 1332.3128 1336.7872 1341.0399 1351.7811 1368.4556 1370.1782 1372.1061 1377.1856 1389.5363 1393.7469 1397.2649 1401.7932 1406.9084 1437.6788 1444.5552 1451.6138 1455.7703 1456.0529 1462.4842 1471.8026 1473.3202 1476.5386 1480.5183 1484.8428 1528.4012 1582.6129 1635.3689 2939.9761 2950.5723 2953.2850 2953.5962 2967.4866 2970.0829 2971.2664 2976.2065 3019.2664 3038.3695 3042.5870 3056.5656 3067.2951 3072.6270 3080.7319 3082.6240 3083.4393 3084.7831 3086.0912 3087.6268 3122.0605 3151.6757 3421.6397 3453.3896 3554.1991 6.0067 5.3351 4.8177 3.8838 4.0101 4.1568 4.4037 5.3612 5.3405 1.2031 2.7115 3.5183 2.7803 1.2840 3.0540 2.1979 4.7763 2.5016 4.5582 3.3383 5.6671 2.7972 2.9025 3.7228 3.3570 3.2531 2.2202 2.4662 3.0346 1.2422 3.8477 3.3312 2.8351 5.6101 4.6725 4.2978 3.4908 3.0014 2.4682 1.5654 3.7179 5.7141 4.0964 4.9369 3.7002 7.6713 5.1346 4.7423 5.3300 4.1203 2.9280 4.0940 4.6134 1.6814 4.7384 1.4307 2.3895 7.5697 1.2925 3.4225 2.8814 2.6254 1.5526 2.2640 2.1738 2.2652 1.5758 3.1194 3.3509 1.7998 2.0121 3.7901 3.3485 3.7466 3.1839 2.2386 2.4302 4.5090 3.5480 1.1813 2.0183 1.1087 1.2692 1.9520 1.3149 1.2492 1.6241 1.2234 2.0197 1.3497 1.4607 1.3199 1.2973 2.0581 1.3387 1.5563 1.2226 1.5280 1.6945 1.4701 1.4053 1.3184 1.9983 1.3409 1.2521 1.4818 1.7483 1.3930 1.9477 1.0831 1.0983 1.0830 1.0837 1.0482 1.4245 1.6414 1.0513 1.1984 1.4655 6.3689 7.7709 7.2502 1.0699 1.0673 1.0684 1.0685 1.0377 1.0383 1.0658 1.0854 1.0848 1.0969 1.0969 1.0867 1.0947 1.0874 1.0949 1.0985 1.0949 1.0957 1.0977 1.0971 1.0931 1.0923 1.0663 1.0647 1.0657 0.0030 0.0048 0.0050 0.0073 0.0096 0.0170 0.0199 0.0307 0.0414 0.0099 0.0324 0.0440 0.0455 0.0228 0.0743 0.0581 0.1556 0.0843 0.1649 0.1470 0.2934 0.1473 0.1554 0.2073 0.2281 0.2229 0.1845 0.2208 0.3021 0.1324 0.4244 0.3946 0.3517 0.7143 0.6557 0.6733 0.5722 0.5351 0.4654 0.3215 0.8311 1.2926 1.0208 1.2986 1.0251 2.2264 1.6181 1.6032 1.8442 1.5262 1.0924 1.6296 1.8548 0.6927 2.0576 0.6673 1.1605 3.8535 0.6684 1.8595 1.5855 1.5062 0.9193 1.3539 1.3166 1.3981 0.9900 1.9841 2.1522 1.1753 1.3159 2.4979 2.2751 2.5816 2.2258 1.6105 1.7635 3.4593 2.7712 0.9708 1.6809 0.9338 1.0959 1.7567 1.2052 1.1469 1.5152 1.1654 1.9372 1.3052 1.4233 1.2976 1.2878 2.0487 1.3546 1.6276 1.2872 1.6191 1.8243 1.6220 1.5545 1.4625 2.2330 1.5254 1.4330 1.7045 2.0241 1.6245 2.3719 1.3316 1.3635 1.3523 1.3537 1.3209 1.8180 2.0992 1.3504 1.5477 1.9037 8.7657 11.4675 11.4244 5.4483 5.4748 5.4902 5.4922 5.3839 5.3964 5.5440 5.6643 5.8264 5.9662 5.9827 5.9819 6.0680 6.0487 6.1228 6.1504 6.1333 6.1432 6.1596 6.1622 6.2774 6.3924 7.3554 7.4812 7.9318 0.8376 0.9941 0.1101 0.1776 3.6422 1.6170 1.0773 9.4129 5.8091 0.7543 8.7573 1.6887 4.4986 0.0481 22.1917 99.5352 12.1058 3.3673 8.2211 1.1094 10.8143 8.2086 6.0939 6.1113 18.0154 73.3544 42.8801 3.5475 12.0294 192.1763 13.4779 7.6931 2.4511 1.2720 0.4817 1.0392 0.1061 16.9527 13.4061 55.3413 29.5157 17.2962 2.1089 0.1924 3.2367 10.2337 1.5885 1.1129 6.1775 13.3072 21.7601 17.8419 10.7785 0.4759 78.7032 16.4832 2.6260 227.6198 10.4208 32.7497 43.4540 49.0027 12.9388 23.0663 24.9600 13.7554 7.8483 43.2264 24.5204 3.2484 27.1551 51.5911 7.2651 47.4488 14.5972 4.0987 14.9909 6.1245 18.7781 31.1954 8.7068 2.7024 8.8195 53.4625 10.9555 10.3421 96.0302 18.0098 26.8026 14.1293 55.6627 1.7431 4.5178 22.4498 1.5014 77.3655 9.0236 49.5407 34.4892 12.8402 2.0565 17.1133 0.8227 37.7909 8.9573 13.4416 19.0688 8.0803 4.1325 3.1835 32.3463 4.4926 8.8296 0.0496 124.3235 11.2031 28.1141 11.9115 31.1478 338.3587 19.7610 4.7858 37.3526 33.8364 14.1882 123.6038 59.0406 35.2628 55.7532 57.8686 24.9328 36.0255 5.9348 2.9620 2.5760 37.7624 19.2730 29.4465 18.4876 28.4990 8.5258 38.4889 12.5224 9.2234 193.8231 23.1142 7.2138 8 8 8 8 8 7 7 7 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 0.01 0.00 0.00 -0.08 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