Gaussian 09 GINC-KIMIK2070 CBGUSER 000268808 EM64L-G09RevD.01 1-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 296.1928999999998 0 1 AuxInfo=1/0/N:23,11,12,13,14,16,17,18,19,15,7,8,22,9,10,21,20,5,6,4,3,1,2/E:(2,3,4,5)(6,7,8,9)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:10.3,13.3,14.3,15.3,16.3,17.3/rA:49OOOONNCCC3C3CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s5;s6;s6;s9s10;s1s11;s1s12;s2s13;s2s14;s3s10;s4s9;s20s21;s22;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28370.inp" -scrdir="/scratch/" chk=000268808.chk nprocshared=4 mem=3GB #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 000268808 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 16 17 18 19 20 48 21 49 7 11 12 8 13 14 9 24 25 10 26 27 15 21 15 20 16 28 29 17 30 31 18 32 33 19 34 35 36 37 38 39 40 41 42 43 44 22 22 23 45 46 47 1.4435 1.442 1.443 1.4407 1.3607 1.031 1.376 1.0009 1.5036 1.5006 1.5017 1.5037 1.5008 1.5004 1.5052 1.115 1.1157 1.5063 1.1166 1.1131 1.3964 1.4119 1.4012 1.4136 1.5355 1.1117 1.1113 1.5371 1.1113 1.1103 1.5355 1.1128 1.1113 1.5378 1.1117 1.1106 1.0943 1.1036 1.104 1.1042 1.1037 1.1044 1.1043 1.1043 1.1045 1.4136 1.4032 1.4907 1.1021 1.0993 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 18 20 21 7 7 11 8 8 13 5 5 5 9 9 24 6 6 6 10 10 26 7 7 15 8 8 15 5 5 5 16 16 28 5 5 5 17 17 30 6 6 6 18 18 32 6 6 6 19 19 34 9 9 10 1 1 1 11 11 37 1 1 1 12 12 39 2 2 2 13 13 41 2 2 2 14 14 43 3 3 10 4 4 9 20 20 21 22 22 22 45 45 46 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 17 19 48 49 11 12 12 13 14 14 9 24 25 24 25 25 10 26 27 26 27 27 15 21 21 15 20 20 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 10 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 10 22 22 9 22 22 21 23 23 45 46 47 46 47 47 112.3182 112.478 111.5651 110.8936 110.894 110.0372 109.5834 111.3251 111.1081 110.0526 110.4395 107.8808 112.9637 108.7218 110.1382 106.5152 110.8213 108.0494 112.5104 108.3944 110.5155 106.3366 121.3032 120.6464 118.0406 119.1136 122.2586 118.5515 108.742 108.1405 112.8521 110.0678 109.9782 107.0208 108.4948 113.0015 108.4472 109.7144 109.7607 107.3842 108.634 108.3474 112.5466 110.2963 109.9752 107.0197 108.4737 112.6223 108.7637 109.7165 109.9356 107.3072 121.8507 118.2207 119.9279 110.7332 102.3187 108.8118 112.2864 111.8194 110.4341 110.6962 108.9204 102.405 111.7014 112.2398 110.4639 110.5268 102.3353 109.0427 112.2393 112.0167 110.2312 110.6603 109.0719 102.4159 111.873 112.1287 110.2677 123.5188 114.8958 121.5852 115.8497 121.5885 122.561 117.3976 120.4596 122.1427 110.721 112.6371 110.7358 108.0358 106.3301 108.128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 16 19 19 19 18 18 18 48 48 49 49 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 5 5 24 24 25 25 6 6 26 26 27 27 7 7 21 21 7 7 15 15 8 8 20 20 8 8 15 15 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 3 3 10 10 4 4 9 9 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 22 22 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 21 21 21 21 15 15 15 15 20 20 20 20 16 16 16 16 16 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 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 11 37 38 12 39 40 13 41 42 14 43 44 10 22 9 22 9 24 25 9 24 25 16 28 29 16 28 29 17 30 31 17 30 31 10 26 27 10 26 27 18 32 33 18 32 33 19 34 35 19 34 35 15 21 15 21 15 21 15 20 15 20 15 20 10 36 10 36 4 22 4 22 9 36 9 36 3 22 3 22 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 21 23 21 23 20 23 20 23 45 46 47 45 46 47 -57.944 -177.7929 65.3405 58.2136 -64.972 178.0393 -58.4152 -178.122 65.1372 58.4582 -65.0219 178.1435 9.2653 -170.5906 -179.3418 0.3451 -67.0609 174.2433 56.7847 171.5324 52.8366 -64.622 179.1296 59.627 -58.5593 -59.1973 -178.7 63.1137 -178.4811 59.6202 -59.3117 59.3327 -62.566 178.5022 -70.3757 171.0039 53.9205 166.5818 47.9614 -69.122 177.4105 57.576 -60.561 -58.9446 -178.7791 63.0839 -177.4136 60.9477 -57.865 58.8152 -62.8235 178.3638 -49.0745 132.0891 69.1077 -109.7288 -174.5346 6.6289 142.9706 -40.2533 -98.6181 78.158 17.5455 -165.6785 -178.8575 1.4638 0.0084 -179.6704 -0.955 179.3615 -179.8286 0.4879 175.9613 -4.3653 -0.9351 178.7383 4.7798 -175.3736 -178.4267 1.4199 57.7022 171.3855 -63.8279 175.9954 -70.3213 54.4653 -66.3333 47.3499 172.1365 -58.1495 63.4122 -171.889 65.7371 -172.7012 -48.0023 -176.4899 -54.9282 69.7707 57.6656 171.2154 -64.1508 176.2786 -70.1716 54.4622 -65.9153 47.6345 172.2683 -57.66 64.1887 -171.3252 65.7438 -172.4074 -47.9213 -176.4717 -54.6229 69.8632 178.9145 -1.2205 -0.9445 178.9205 -179.6921 0.4454 -0.0264 -179.889 50.4917 171.5832 -67.196 -129.6499 -8.5583 112.6624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15424 LenP2D= 47605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.38D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00558 0.00578 0.00598 0.00721 0.00750 0.00777 0.01012 0.01116 0.01171 0.01247 0.01484 0.01553 0.01592 0.01694 0.01950 0.01996 0.02027 0.02063 0.02091 0.02173 0.02278 0.02606 0.03096 0.03118 0.04278 0.04360 0.04875 0.04910 0.04985 0.05029 0.05139 0.05354 0.05424 0.05462 0.05520 0.05652 0.06193 0.06211 0.06239 0.06277 0.06357 0.06658 0.07024 0.07442 0.08421 0.08456 0.08672 0.08704 0.08856 0.08877 0.09016 0.09122 0.09503 0.09884 0.10667 0.10849 0.10871 0.11547 0.11616 0.11632 0.11868 0.13077 0.13263 0.13468 0.14450 0.15266 0.15635 0.15802 0.15939 0.16044 0.16078 0.16154 0.16251 0.16397 0.17692 0.18478 0.21004 0.21358 0.21674 0.21856 0.23319 0.23652 0.24057 0.24790 0.24957 0.25137 0.25640 0.26928 0.27608 0.27658 0.28862 0.28938 0.29758 0.30550 0.31127 0.31555 0.31625 0.31830 0.31939 0.32020 0.32090 0.32203 0.32311 0.32331 0.32363 0.32392 0.32454 0.32466 0.32483 0.32520 0.32565 0.32698 0.33168 0.33192 0.33214 0.33221 0.33230 0.33242 0.33283 0.33287 0.33447 0.33558 0.33779 0.34320 0.34840 0.37127 0.37934 0.38208 0.38334 0.39370 0.41065 0.41589 0.43737 0.45284 0.46416 0.47105 0.48239 0.49183 0.62706 1.04517 RFO step: Lambda=-1.27014391D-07. 1 2 3 0.00194458 0.00000184 0.00000000 0.00000122 0.00000009 0.00000009 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 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 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 2.78523 2.78310 2.78494 2.77953 2.63786 2.00396 2.67220 1.87043 2.80809 2.80854 2.80563 2.84699 2.82908 2.82035 2.87892 2.09671 2.10706 2.87451 2.09704 2.10105 2.66883 2.68023 2.66388 2.70252 2.90294 2.08925 2.11546 2.90500 2.11590 2.09191 2.90286 2.08783 2.10325 2.90680 2.10436 2.09023 2.07284 2.08370 2.10145 2.10123 2.08392 2.08203 2.10067 2.10122 2.08262 2.68082 2.68278 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2.13186 2.04498 2.10633 1.94197 1.83970 1.91258 1.94284 1.91151 1.91407 1.94208 1.91311 1.84079 1.91040 1.94157 1.91482 1.93823 1.84253 1.91785 1.93690 1.91752 1.90948 1.94303 1.91718 1.84371 1.91439 1.93515 1.90916 2.09609 2.07712 2.10996 2.03576 2.10316 2.14426 2.05646 2.10584 2.12088 1.90546 1.96166 1.95892 1.87494 1.87304 1.88593 -1.00526 -3.11342 1.11128 1.00745 -1.10812 3.11483 -1.02426 -3.12494 1.10093 1.01965 -1.10433 3.12160 0.22389 -2.91377 -3.10895 0.03270 -1.28670 2.89787 0.87403 2.81776 0.71915 -1.30469 3.07854 0.97694 -1.09363 -1.00518 -3.10679 1.10583 -3.07773 1.09490 -0.98543 1.00614 -1.10442 3.09845 -1.25010 2.94698 0.91863 2.84025 0.75415 -1.27420 3.06994 0.96424 -1.10481 -0.99794 -3.10364 1.11050 -3.07957 1.09146 -0.98254 0.99151 -1.12065 3.08854 -0.53344 2.65484 1.54372 -1.55118 -2.72147 0.46681 2.55029 -0.66839 -1.69094 1.37356 0.37831 -2.84037 -3.09325 0.04230 0.00318 3.13873 -0.02650 3.11503 -3.12336 0.01817 3.04149 -0.09385 -0.02335 3.12450 0.10211 -3.04349 -3.11437 0.02322 1.01116 3.05758 -1.10600 3.10164 -1.13512 0.98448 -1.11949 0.92693 3.04653 -1.01544 1.10172 -3.06249 1.12481 -3.04122 -0.92224 -3.10322 -0.98606 1.13292 1.01710 3.06091 -1.10829 3.10225 -1.13713 0.97686 -1.09519 0.94862 3.06261 -1.00838 1.11722 -3.05559 1.11269 -3.04490 -0.93452 -3.09411 -0.96851 1.14186 3.13447 -0.01019 -0.00316 3.13536 3.12345 -0.01505 -0.01808 3.12661 0.03887 2.11743 -2.03561 -3.10590 -1.02734 1.10280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000014 0.008501 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.520939e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 16 17 18 19 20 48 21 49 7 11 12 8 13 14 9 24 25 10 26 27 15 21 15 20 16 28 29 17 30 31 18 32 33 19 34 35 36 37 38 39 40 41 42 43 44 22 22 23 45 46 47 1.4739 1.4728 1.4737 1.4709 1.3959 1.0604 1.4141 0.9898 1.486 1.4862 1.4847 1.5066 1.4971 1.4925 1.5235 1.1095 1.115 1.5211 1.1097 1.1118 1.4123 1.4183 1.4097 1.4301 1.5362 1.1056 1.1195 1.5373 1.1197 1.107 1.5361 1.1048 1.113 1.5382 1.1136 1.1061 1.0969 1.1026 1.112 1.1119 1.1028 1.1018 1.1116 1.1119 1.1021 1.4186 1.4197 1.5164 1.101 1.1096 1.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 18 20 21 7 7 11 8 8 13 5 5 5 9 9 24 6 6 6 10 10 26 7 7 15 8 8 15 5 5 5 16 16 28 5 5 5 17 17 30 6 6 6 18 18 32 6 6 6 19 19 34 9 9 10 1 1 1 11 11 37 1 1 1 12 12 39 2 2 2 13 13 41 2 2 2 14 14 43 3 3 10 4 4 9 20 20 21 22 22 22 45 45 46 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 17 19 48 49 11 12 12 13 14 14 9 24 25 24 25 25 10 26 27 26 27 27 15 21 21 15 20 20 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 10 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 10 22 22 9 22 22 21 23 23 45 46 47 46 47 47 109.6072 109.686 105.0644 110.1603 112.3162 112.3291 110.1481 112.4519 112.7825 110.3984 112.7626 107.1222 112.1064 109.2648 109.2513 106.0632 111.6125 105.7227 111.1503 109.9501 110.8087 107.3833 121.7133 120.837 117.3989 121.696 119.3041 118.8553 109.9577 108.8304 111.0662 109.8912 109.1746 107.8897 109.8476 111.7249 108.9949 108.8689 109.4239 107.9372 109.6883 108.4629 110.0807 110.4016 109.7054 108.4798 109.7733 110.4854 108.747 109.6245 109.8097 108.3768 122.1454 117.1692 120.6846 111.2607 105.4058 109.5854 111.3169 109.524 109.6691 111.2693 109.6158 105.4688 109.4594 111.2428 109.7126 111.0466 105.5698 109.8869 110.9741 109.8707 109.405 111.322 109.8478 105.6373 109.6875 110.8768 109.3892 120.0916 119.004 120.904 116.6361 120.5063 122.8576 117.8174 120.6398 121.5425 109.1815 112.4021 112.2367 107.4252 107.3083 108.052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 17 17 17 16 16 16 19 19 19 18 18 18 48 48 49 49 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 5 5 24 24 25 25 6 6 26 26 27 27 7 7 21 21 7 7 15 15 8 8 20 20 8 8 15 15 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 3 3 10 10 4 4 9 9 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 22 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 21 21 21 21 15 15 15 15 20 20 20 20 16 16 16 16 16 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 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 11 37 38 12 39 40 13 41 42 14 43 44 10 22 9 22 9 24 25 9 24 25 16 28 29 16 28 29 17 30 31 17 30 31 10 26 27 10 26 27 18 32 33 18 32 33 19 34 35 19 34 35 15 21 15 21 15 21 15 20 15 20 15 20 10 36 10 36 4 22 4 22 9 36 9 36 3 22 3 22 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 21 23 21 23 20 23 20 23 45 46 47 45 46 -57.6003 -178.3861 63.6695 57.7276 -63.487 178.4676 -58.6948 -179.0501 63.0736 58.4306 -63.2629 178.8617 12.8297 -166.9352 -178.1131 1.8951 -73.7041 166.0537 50.1007 161.4688 41.2266 -74.7264 176.3748 55.9585 -62.6721 -57.6063 -178.0226 63.3469 -176.328 62.7453 -56.4489 57.6604 -63.2664 177.5394 -71.6356 168.8396 52.6269 162.7305 43.2057 -73.007 175.9031 55.2525 -63.2927 -57.1774 -177.828 63.6268 -176.4558 62.5269 -56.3023 56.8086 -64.2087 176.9621 -30.6803 151.981 88.3233 -89.0154 -156.0483 26.613 146.1028 -38.3184 -96.9038 78.675 21.6487 -162.7725 -177.2491 2.43 0.1772 179.8562 -1.501 178.4905 -178.9511 1.0404 174.2657 -5.4023 -1.3324 178.9996 5.8651 -174.3745 -178.4297 1.3307 57.9415 175.1882 -63.3643 177.7146 -65.0387 56.4089 -64.1418 53.1049 174.5525 -58.1885 63.1175 -175.4721 64.4434 -174.2505 -52.8401 -177.806 -56.5 64.9104 58.2776 175.3758 -63.5002 177.7463 -65.1555 55.9685 -62.7534 54.3448 175.4689 -57.7781 64.0086 -175.0718 63.7566 -174.4567 -53.5371 -177.2833 -55.4967 65.4229 179.5757 -0.588 -0.1873 179.6491 178.9615 -0.8733 -1.0297 179.1355 2.3862 121.4867 -116.465 -177.7836 -58.6832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1928999999998 AuxInfo=1/0/N:23,11,12,13,14,16,17,18,19,15,7,8,22,9,10,21,20,5,6,4,3,1,2/E:(2,3,4,5)(6,7,8,9)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:10.3,13.3,14.3,15.3,16.3,17.3/rA:49OOOONNCCC3C3CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s5;s6;s6;s9s10;s1s11;s1s12;s2s13;s2s14;s3s10;s4s9;s20s21;s22;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.851415 0.000000 8.687506 4.855972 0.000000 6.313721 8.817539 4.763850 0.000000 2.861121 8.552204 6.382910 3.993115 0.000000 8.243798 2.854482 2.745022 6.436873 6.342352 0.000000 4.262901 8.667207 5.677476 2.779798 1.503554 6.183288 0.000000 7.421762 4.268428 2.973953 5.677517 5.266402 1.503702 5.032486 0.000000 5.190398 7.409068 4.172863 2.362440 2.471219 4.860561 1.505188 3.807259 0.000000 6.697552 5.207094 2.444220 4.174537 4.306156 2.477959 3.826918 1.506300 2.445053 0.000000 2.451678 8.285609 6.389471 4.057382 1.500636 6.411730 2.474257 5.632108 2.998244 4.622495 0.000000 2.451221 9.940654 7.839780 4.982386 1.501684 7.754259 2.462306 6.608248 3.792933 5.724530 2.453080 0.000000 7.593559 2.448201 3.456525 6.571845 6.129119 1.500755 6.246310 2.480870 5.035511 3.048968 5.884882 7.546216 0.000000 9.370836 2.450249 3.918234 7.866014 7.564881 1.500404 7.467175 2.477367 6.204593 3.798549 7.724427 8.905110 2.459196 0.000000 5.517652 6.306587 3.691734 3.636570 2.966548 3.692353 2.529724 2.507224 1.396373 1.401211 3.529413 4.344121 3.979603 4.943623 0.000000 1.443493 8.526126 7.462253 5.586983 2.467864 7.009823 3.817596 6.332371 4.365824 5.602778 1.535487 2.871540 6.266239 8.187088 4.577198 0.000000 1.441962 10.103454 8.706626 6.276375 2.466187 8.224956 3.809071 7.190932 4.931148 6.518278 2.869278 1.537079 7.810467 9.280262 5.213758 2.396621 0.000000 8.815568 1.442980 4.038170 7.634836 7.532555 2.466280 7.637032 3.820147 6.379488 4.389678 7.121510 8.960049 1.535473 2.875227 5.427942 7.435688 9.171035 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6.594724 4.248361 7.797067 8.873233 2.750013 1.113582 5.246175 7.994949 9.033960 3.313543 2.180996 4.963724 7.038323 6.370952 7.361326 8.169626 8.643183 2.903438 2.726370 7.032861 8.785549 9.806650 8.973176 3.754072 2.564604 0.000000 9.911956 3.435264 3.747755 7.991018 7.964753 2.124150 7.747202 2.706203 6.431788 4.000595 8.304510 9.193450 3.408398 1.106100 5.213969 8.787527 9.620655 3.863771 2.177788 4.360055 6.618071 5.750032 6.545370 8.002976 8.586856 2.300241 3.236046 7.535813 9.226426 10.080806 9.150813 4.228705 3.751747 1.800047 0.000000 4.770010 6.710191 4.625664 4.555192 2.555668 4.113840 2.733216 2.792734 2.147665 2.183685 3.200818 3.775300 4.388239 5.212301 1.096898 3.869224 4.349150 5.903910 6.530024 3.448901 3.402810 3.935845 5.452182 3.146656 3.747739 3.330029 2.482847 2.875847 4.181404 4.664920 3.901296 3.969194 4.339022 5.203607 5.434243 0.000000 2.061944 9.063031 8.187774 6.640192 3.441085 7.530622 4.648687 6.807417 5.180416 6.205717 2.192524 3.850395 6.820452 8.665366 5.198887 1.102647 3.333973 8.003382 9.594947 7.066970 6.200386 7.082372 8.309814 5.499697 4.814171 7.697391 6.209232 2.566201 2.486090 4.091550 4.891672 6.115024 6.399427 8.413479 9.316347 4.715311 0.000000 2.123152 8.245706 7.420605 6.472568 2.751346 6.472003 4.109657 5.558652 4.500832 5.181487 2.176754 3.285754 6.006174 7.474793 4.155372 1.112037 2.685632 7.363890 8.580856 6.300862 5.755317 6.565487 7.966778 4.790275 4.683779 6.335064 4.815640 2.488001 3.098511 3.998884 4.081648 5.490452 5.488534 7.126898 8.027777 3.391469 1.810495 0.000000 2.122470 9.967308 8.537851 6.922303 2.746252 7.779004 4.105358 6.523537 5.004101 6.114982 3.280752 2.176790 7.727408 8.671959 4.855962 2.684200 1.111922 9.212882 10.003584 7.293292 6.389294 7.429542 8.869710 4.218543 4.796025 6.963912 5.799184 4.077986 3.992375 3.095824 2.481975 7.297389 7.269311 8.305897 8.955548 3.942166 3.670749 2.480254 0.000000 2.061896 11.582776 9.832085 7.359072 3.438936 9.361364 4.647507 8.106190 5.900913 7.486273 3.850163 2.192643 9.259990 10.352599 6.126999 3.334919 1.102761 10.719697 11.659463 8.507306 7.160836 8.383442 9.713198 4.664464 4.999403 8.553355 7.476175 4.891387 4.089151 2.479608 2.559125 8.703138 8.868173 10.048907 10.628386 5.381777 4.112484 3.671939 1.810978 0.000000 9.336871 2.063344 4.752840 8.188595 8.155803 3.444503 8.208563 4.671421 6.984817 5.153732 7.596756 9.568095 2.187506 3.860462 6.092271 7.890599 9.781837 1.101761 3.333702 5.226195 7.019591 6.230178 6.803661 9.026753 8.660388 5.509392 4.841315 6.548776 8.258822 10.195963 10.075581 2.568595 2.493233 4.103018 4.897429 6.401761 7.819138 7.371491 9.420105 10.872309 0.000000 9.840441 2.126528 3.330662 7.407869 8.149784 2.759194 7.888726 4.134987 6.486379 4.488052 7.824023 9.614807 2.180877 3.292507 5.681009 8.419881 10.086618 1.111625 2.685060 4.166181 6.244384 5.184341 5.530011 8.600651 8.322653 4.786136 4.707379 6.757036 8.451921 10.220576 9.989694 2.497889 3.100893 4.001826 4.082137 6.236401 8.516243 7.961142 9.752621 11.188944 1.806492 0.000000 11.077265 2.123762 3.715636 8.517240 9.181054 2.761363 8.863670 4.140924 7.409023 5.022823 9.201810 10.567580 3.294669 2.180563 6.391550 9.768368 11.048746 2.685457 1.111917 4.830945 7.244404 6.088440 6.455179 9.329748 9.493260 4.227481 4.807895 8.241133 9.979533 11.321277 10.710531 4.091739 3.992695 3.100267 2.485576 6.852603 10.071734 9.133683 10.527758 12.121811 3.669658 2.481725 0.000000 11.398041 2.062009 5.200484 9.809761 9.798398 3.442081 9.711963 4.673207 8.362524 5.909063 9.822283 11.102341 3.856135 2.188350 7.158092 10.138863 11.367862 3.335236 1.102074 6.096257 8.458076 7.458955 8.038005 10.149113 10.461374 4.683494 4.995198 8.926629 10.712522 11.962184 11.228452 4.896483 4.083245 2.487873 2.562929 7.365189 10.438237 9.351471 10.706884 12.412520 4.114119 3.671751 1.806809 0.000000 9.677408 6.669523 2.348628 4.009223 7.089868 4.879494 5.996042 5.006184 4.638619 4.035914 7.246247 8.414371 5.308190 6.017951 4.831340 8.547273 9.546304 5.659592 6.325274 2.607820 3.453718 2.146785 1.100972 6.412556 6.061680 5.260644 5.998572 6.420846 7.496883 8.696473 8.545224 4.747976 6.328508 6.960939 6.030898 5.911917 8.934378 8.520417 9.547822 10.520983 6.331689 4.873559 5.656796 7.329303 0.000000 8.949341 7.715443 3.652357 2.930339 6.485714 5.892121 5.335580 5.820910 4.248321 4.542464 6.479802 7.738529 6.010836 7.223022 4.884468 7.885456 8.937201 6.489165 7.612052 3.307252 2.901530 2.193909 1.109620 5.874319 5.093018 6.269020 6.638907 5.732141 6.482820 7.811812 7.998339 5.179210 6.920755 8.040846 7.379550 5.957228 8.183360 8.084758 9.139834 9.858410 6.944404 5.802823 7.072740 8.676019 1.781873 0.000000 9.433753 8.204098 3.604815 2.977941 6.686859 6.032947 5.362133 5.741322 4.274368 4.515664 7.067128 7.825703 6.568620 7.219776 4.886698 8.505914 9.138725 7.180372 7.776955 3.275983 2.929236 2.191556 1.109223 5.571843 5.282745 5.876114 6.655265 6.456730 7.180853 7.975952 7.834207 5.916841 7.478075 8.080269 7.105964 5.962308 9.005227 8.616613 9.256864 10.008189 7.847720 6.508468 7.182857 8.764669 1.780218 1.795673 0.000000 8.916470 3.733760 1.060450 5.669703 6.666760 1.588513 6.136117 2.267735 4.636824 2.411213 6.817383 8.073445 2.491661 2.647637 3.808135 7.666917 8.789010 3.061728 3.193433 1.960241 4.382560 3.260335 3.895742 6.597569 6.711877 2.601387 3.291521 5.899667 7.514417 8.734590 8.200668 2.579949 3.467839 3.589090 2.835547 4.526470 8.096700 7.212538 8.425969 9.852860 4.045489 2.716550 2.871553 4.215087 3.379805 4.613824 4.652255 0.000000 7.759296 9.070412 4.838214 0.989786 5.182539 6.761304 3.819916 6.178146 3.246909 4.684429 5.459535 6.174260 6.989094 8.148797 4.401545 6.985439 7.551274 7.853261 8.888368 3.899795 1.985954 2.493507 2.405392 4.167226 3.361318 6.550386 6.806555 5.056195 5.310665 6.089580 6.330538 6.100020 7.691565 8.802188 8.217190 5.351651 7.447055 7.348103 7.900636 8.337463 8.318723 7.393051 8.518451 9.939182 3.503669 2.248884 2.322436 5.736500 0.000000 0.3546212 0.1300881 0.1043769 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= 272 272 272 272 272 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15299 LenP2D= 47160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.52D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 272 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1072.03254316908 -1072.13780244117 -0.105259272093 -1072.35263958521 -0.214837144037 -1072.36340487928 -0.010765294076 -1072.37198974235 -0.008584863064 -1072.37246870268 -0.000478960336 -1072.37250446634 -0.000035763654 -1072.37251483102 -0.000010364684 -1072.37252726597 -0.000012434949 -1072.37253147510 -0.000004209124 -1072.37253051667 0.000000958421 -1072.37253177060 -0.000001253927 -1072.37253178648 -0.000000015876 -1072.37253178750 -0.000000001019 -1072.37253178756 -0.000000000065 -1072.37253178764 -0.000000000078 -1072.37253179 16 1.067775687242e+03 -6.556862641967e+03 2.389995760862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 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. 8.50911631e-01 3.98721147e-01 5.49081017e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014326538 -0.006950823 -0.011987727 0.008978151 -0.016777486 -0.004667733 0.039708681 0.000834150 -0.001158984 -0.015384799 0.024414391 -0.014237427 -0.011525564 0.009857764 -0.002525899 0.000246666 -0.007128964 0.009470936 -0.003740480 -0.004048261 0.004607729 0.006548538 0.007191525 0.002403886 -0.003769979 0.003797126 -0.000837743 -0.002777379 -0.007226850 0.002683522 0.011643908 -0.004207237 0.004745459 0.008308340 -0.006605631 0.007718337 -0.003182362 0.010840718 -0.008329792 0.005385026 0.009223405 -0.000094986 -0.001479773 -0.002660667 0.002541559 0.000629734 0.002998463 -0.009554058 -0.009954187 0.002630928 0.002819716 -0.005395276 -0.007431684 -0.005932547 0.005236728 -0.006480795 0.008102583 -0.014481326 0.000273267 0.000117578 0.005050841 -0.010153841 0.006780599 -0.001920759 -0.007687362 0.004376648 0.009239203 0.003526281 -0.003256162 -0.001669071 -0.003354727 -0.003047792 0.000618748 -0.003380872 -0.000227492 0.003708099 -0.003273125 -0.003761185 0.001002313 -0.000931369 -0.001824012 -0.003176611 -0.001169265 0.001253282 -0.004338711 0.001935693 0.000393833 -0.000956953 0.001989734 -0.003865866 0.000666095 -0.000345376 -0.001496335 0.003559940 -0.001214372 0.002385152 0.001748135 -0.000960343 0.003870790 -0.002662163 -0.001614502 -0.001912415 -0.001054978 -0.000547517 -0.002261317 -0.000866918 -0.001189873 -0.000025280 0.007296412 0.001793702 -0.000946777 0.006856467 0.000207140 0.001430617 0.002663466 0.000299693 0.006334993 0.000535879 0.001503950 0.007311212 -0.005693907 0.004947238 -0.002125559 -0.003383619 0.005539121 -0.002079873 0.000723366 0.006331152 0.002898793 0.000338919 0.005757682 0.005167807 0.000436791 0.000630119 -0.001647340 -0.000638045 0.004754391 -0.004218969 0.000998210 0.003315624 0.000516060 -0.014313750 -0.001571086 -0.001188862 -0.005435511 -0.007681229 0.005281041 0.039708681 0.006774362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.38958766714 -1072.38958572503 0.000001942105 -1072.38981832445 -0.000232599421 -1072.38981975939 -0.000001434934 -1072.38982072432 -0.000000964935 -1072.38982227432 -0.000001549996 -1072.38982237978 -0.000000105462 -1072.38982238091 -0.000000001125 -1072.38982238108 -0.000000000172 -1072.38982238112 -0.000000000040 -1072.38982238 10 1.067210880727e+03 -6.517417638490e+03 2.370546310307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785220 -18.772041 -18.752384 -18.747365 -14.034823 -13.988161 -9.955283 -9.955084 -9.952845 -9.950048 -9.944350 -9.943108 -9.939228 -9.933826 -9.933419 -9.916468 -9.914390 -9.912648 -9.903166 -9.901554 -9.896354 -9.893181 -9.891760 -0.961819 -0.946956 -0.932565 -0.925332 -0.864836 -0.834447 -0.767253 -0.717175 -0.709063 -0.698823 -0.691768 -0.658277 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0.284827 0.294361 0.301400 0.305706 0.307548 0.314095 0.318459 0.320843 0.322595 0.325896 0.332449 0.338363 0.343031 0.347667 0.351723 0.358342 0.361671 0.365069 0.372858 0.380873 0.382715 0.385577 0.388646 0.394956 0.407930 0.409875 0.414835 0.423657 0.437505 0.438941 0.447478 0.453230 0.463460 0.470945 0.479054 0.484722 0.492754 0.501437 0.513829 0.523109 0.543969 0.552464 0.569987 0.591859 0.597687 0.609333 0.617361 0.636844 0.653629 0.673189 0.699786 0.711220 0.715758 0.734639 0.745430 0.753608 0.771919 0.783391 0.796181 0.812459 0.836012 0.857088 0.864437 0.875024 0.882251 0.898711 0.901489 0.904987 0.910164 0.912232 0.927653 0.937803 0.944174 0.954056 0.957324 0.969221 0.978948 0.984053 0.993764 1.003509 1.022664 1.032701 1.045587 1.047420 1.066950 1.073188 1.081065 1.087783 1.102279 1.109987 1.117702 1.120549 1.127210 1.135208 1.153377 1.155886 1.160928 1.166429 1.182831 1.188351 1.203108 1.216224 1.222968 1.241369 1.259689 1.287096 1.299851 1.306478 1.363094 1.402871 1.424657 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1.708431 1.785153 1.857122 2.052045 1.666202 1.921598 2.206437 2.038032 2.229137 1.590498 1.699379 1.695593 1.511382 1.742049 1.540117 1.984351 1.936924 1.265267 1.329449 1.293316 1.323035 1.347977 1.514487 1.400793 1.452450 1.516287 1.400156 1.266985 1.605350 1.405945 1.462591 1.274102 1.363693 1.392335 1.269522 1.465530 1.452906 1.246167 1.443319 1.183655 1.457990 1.661166 1.425559 1.276202 1.521318 1.477667 1.546887 1.672652 1.103464 1.476422 1.513870 1.475260 1.531693 1.354087 1.521469 1.277281 1.511894 1.552781 2.002698 1.596489 1.330339 1.420988 1.585300 1.734647 1.809221 1.692404 1.646001 1.767621 1.705317 1.797740 1.923635 1.764654 1.556977 1.718825 1.915274 1.501786 1.555446 1.789123 1.763668 2.138063 1.787564 1.850641 2.414138 1.894892 2.128378 2.007668 1.678358 1.686520 2.435736 2.430974 1.862551 2.312415 2.154913 2.316081 2.060897 1.947056 2.043744 1.935969 2.286968 2.275188 1.966535 1.805784 1.808291 1.987160 1.952175 1.880223 2.126631 2.246385 2.655639 2.138057 2.029414 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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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.237017 -0.230259 -0.422248 -0.415271 -0.113784 -0.203005 -0.523944 -0.533036 0.337258 0.406071 -0.328138 -0.336089 -0.327736 -0.336446 -0.622452 -0.336105 -0.325959 -0.334511 -0.327790 -0.034767 -0.088797 0.171590 -0.779922 0.209272 0.249747 0.230258 0.225011 0.221115 0.203021 0.194315 0.205279 0.238498 0.215804 0.210754 0.217872 0.271158 0.210653 0.191415 0.191334 0.209745 0.222002 0.200913 0.194775 0.220508 0.259354 0.167740 0.255327 0.388385 0.338104 0.00000 -13.98816 -9.95528 -9.95508 -9.95284 -9.95005 -9.94435 -9.94311 -9.93923 -9.93383 -9.93342 -9.91647 -9.91439 -9.91265 -9.90317 -9.90155 -9.89635 -9.89318 -9.89176 -0.96182 -0.94696 -0.93256 -0.92533 -0.86484 -0.83445 -0.76725 -0.71717 -0.70906 -0.69882 -0.69177 -0.65828 -0.63614 -0.61440 -0.60511 -0.59445 -0.57996 -0.57292 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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 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13243 0.85935 0.94996 0.90153 1.06844 1.29545 1.03629 0.29443 0.46673 0.24289 1.13243 0.85934 0.95088 0.90090 1.16922 1.19976 1.03062 0.36380 0.40034 0.23214 1.13229 0.85944 0.94135 0.90775 0.99332 1.19449 1.26546 0.25005 0.38207 0.51271 1.13230 0.85946 0.94661 0.89780 1.15913 1.04586 1.25102 0.39757 0.27058 0.47194 1.15942 0.83087 0.83096 0.75948 1.02098 0.98113 1.00231 0.20360 0.17451 0.15124 1.15943 0.83088 0.81971 0.79552 0.93511 1.13992 0.92778 0.13981 0.40264 0.10514 1.17429 0.81412 0.72734 0.68318 0.88824 0.80547 0.95393 0.12070 0.07581 0.24174 1.17433 0.81407 0.72731 0.68925 0.81785 0.93128 0.88491 0.10719 0.21086 0.15131 1.17429 0.81392 0.74492 0.40019 0.89700 0.88750 0.83259 -0.10885 -0.11327 0.12736 1.17425 0.81399 0.73817 0.38982 0.91221 0.86981 0.84648 -0.16931 -0.12830 0.17083 1.17432 0.81420 0.73298 0.61534 0.95105 0.87803 0.81045 0.19660 0.06883 0.09705 1.17433 0.81419 0.73375 0.60815 0.81811 0.89470 0.92326 0.10644 0.07730 0.18768 1.17432 0.81417 0.73305 0.61163 0.91695 0.90871 0.81166 0.10532 0.17287 0.07739 1.17433 0.81419 0.73418 0.61011 0.83032 0.91997 0.88480 0.04012 0.19194 0.13118 1.17435 0.81389 0.74372 0.60448 0.91719 0.91527 0.79147 0.13977 0.29264 0.24292 1.17441 0.81414 0.74467 0.61172 0.75115 0.90287 0.93102 0.09186 0.11631 0.18643 1.17441 0.81414 0.74379 0.61485 0.96606 0.87350 0.74580 0.19871 0.10511 0.08409 1.17440 0.81416 0.74399 0.61985 0.78632 0.92562 0.87786 0.06326 0.18876 0.13147 1.17440 0.81414 0.74291 0.62099 0.91410 0.91314 0.76271 0.13254 0.17587 0.07171 1.17443 0.81374 0.76324 0.40957 0.78408 0.91504 0.83357 0.04920 0.14495 0.16792 1.17444 0.81375 0.76257 0.43699 0.87292 0.83540 0.82272 0.08730 0.09003 0.17521 1.17426 0.81396 0.73960 0.39872 0.89482 0.88308 0.84620 -0.14362 0.01023 0.20881 1.17417 0.81433 0.71703 0.74906 0.94974 0.88267 0.90460 0.31302 0.18119 0.19190 0.51238 0.27263 0.50989 0.25490 0.51136 0.25484 0.51274 0.26271 0.51278 0.26277 0.50943 0.29237 0.50969 0.30103 0.51377 0.27656 0.51037 0.24415 0.51066 0.27110 0.51063 0.27439 0.51254 0.26293 0.51155 0.20921 0.51596 0.27122 0.51234 0.30042 0.51231 0.29917 0.51600 0.27220 0.51487 0.25974 0.51114 0.28403 0.51167 0.28949 0.51496 0.26074 0.50400 0.19565 0.50776 0.27320 0.50717 0.26449 0.43576 0.15943 0.48308 0.14671 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.247495 -0.239426 -0.438945 -0.432274 -0.114497 -0.255941 -0.484819 -0.508369 0.344349 0.382055 -0.338834 -0.337908 -0.326084 -0.331139 -0.635694 -0.324597 -0.320463 -0.325691 -0.322517 -0.055745 -0.071326 0.173928 -0.877688 0.214993 0.235210 0.233800 0.224552 0.224450 0.198207 0.189272 0.209667 0.245486 0.218247 0.214980 0.224530 0.279242 0.212820 0.187245 0.188514 0.211798 0.225393 0.204839 0.198836 0.224301 0.300345 0.219048 0.228336 0.404803 0.370204 0.00000 7.64076346e-01 1.04599365e-01 5.05009312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9421 0.2659 1.2836 2.3431 -151.3886 -140.9241 -130.7805 -8.3536 1.8191 -8.6002 -10.3575 0.1070 10.2506 -8.3536 1.8191 -8.6002 27.0692 86.7971 0.0275 7.0746 70.6030 97.9127 6.2114 -2.9965 -7.9181 -3.2989 -9899.5533 -3034.1855 -779.0964 -181.0074 88.8135 -176.1296 -47.2763 46.3234 88.6096 -2535.8685 -1610.5360 -624.0861 -178.0901 22.4713 -33.2317 0 -1072.3898224 9.892E-9 2.147E-5 -7.7005624,0.0795153,7.6210471,-6.2107016,1.3524619,-6.3940689 C01 [X(C17H26N2O4)] 0.7640763 0.1045994 0.5050093 @ -0.000005650 -0.000028984 0.000006357 0.000023762 0.000000924 -0.000020301 -0.000012374 0.000035247 -0.000008314 0.000041080 0.000023696 -0.000021083 -0.000003783 0.000018064 -0.000031720 -0.000005362 -0.000012200 -0.000004097 -0.000014369 -0.000025185 0.000008697 -0.000002992 0.000014370 0.000036770 0.000009092 -0.000050637 0.000020900 -0.000050366 -0.000003094 0.000010118 0.000035485 0.000012844 0.000016701 0.000015145 -0.000002456 0.000042067 -0.000007280 0.000012368 -0.000027862 0.000029863 0.000012954 0.000021806 -0.000013830 0.000027560 -0.000040824 -0.000013250 0.000016298 0.000015748 -0.000010659 0.000021086 -0.000007399 -0.000006874 -0.000010943 0.000012028 -0.000029421 -0.000012320 0.000001343 0.000072671 0.000025823 -0.000015794 -0.000012085 0.000079365 -0.000019302 0.000033933 -0.000092447 0.000010365 0.000021228 0.000008510 0.000033245 0.000013388 0.000010682 -0.000000527 0.000005123 -0.000004903 -0.000019845 -0.000006806 0.000002982 -0.000008027 0.000007979 -0.000012063 -0.000008840 -0.000004407 -0.000016073 0.000007823 -0.000014264 0.000012342 0.000010355 -0.000007354 0.000015823 -0.000015335 0.000000309 -0.000004493 -0.000000917 0.000008906 -0.000002188 -0.000003665 -0.000002873 -0.000005407 0.000016820 -0.000015949 -0.000009068 -0.000006847 0.000000935 0.000001684 -0.000017991 0.000002116 -0.000004882 0.000011873 -0.000000130 -0.000002417 0.000000747 -0.000001151 0.000000462 0.000006020 0.000004975 -0.000002669 0.000008884 0.000007180 0.000001283 0.000004863 0.000001353 -0.000002708 0.000003971 -0.000001054 0.000000721 0.000001350 0.000006042 0.000005407 -0.000004333 -0.000002901 0.000003179 -0.000002861 -0.000040859 -0.000017820 -0.000000025 -0.000022308 -0.000003903 -0.000070696 -0.000019497 0.000028892 0.000016882 -0.000001715 -0.000036679 0.000008540 -0.000011001 -0.000029028 0.000022330 296.1928999999998 AuxInfo=1/0/N:23,11,12,13,14,16,17,18,19,15,7,8,22,9,10,21,20,5,6,4,3,1,2/E:(2,3,4,5)(6,7,8,9)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:10.3,13.3,14.3,15.3,16.3,17.3/rA:49OOOONNCCC3C3CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s5;s6;s6;s9s10;s1s11;s1s12;s2s13;s2s14;s3s10;s4s9;s20s21;s22;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000268808 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:23,11,12,13,14,16,17,18,19,15,7,8,22,9,10,21,20,5,6,4,3,1,2/E:(2,3,4,5)(6,7,8,9)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:10.3,13.3,14.3,15.3,16.3,17.3/rA:49OOOONNCCC3C3CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s5;s6;s6;s9s10;s1s11;s1s12;s2s13;s2s14;s3s10;s4s9;s20s21;s22;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23674.inp" -scrdir="/scratch/" chk=000268808-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268808 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000309 0.000066 0.083986 0.024719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.368848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2007.2706202545 282 656 282 87 87 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:23,11,12,13,14,16,17,18,19,15,7,8,22,9,10,21,20,5,6,4,3,1,2/E:(2,3,4,5)(6,7,8,9)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:10.3,13.3,14.3,15.3,16.3,17.3/rA:49OOOONNCCC3C3CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s5;s6;s6;s9s10;s1s11;s1s12;s2s13;s2s14;s3s10;s4s9;s20s21;s22;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.300217 0.000000 8.950351 4.685512 0.000000 6.829761 8.937836 4.884491 0.000000 2.906336 8.893384 6.513539 4.211838 0.000000 8.371533 2.905771 2.580052 6.498487 6.471757 0.000000 4.310661 8.883578 5.770760 2.833738 1.485977 6.289741 0.000000 7.334239 4.331760 2.879861 5.745677 5.281268 1.506564 5.119768 0.000000 5.304327 7.561271 4.247777 2.410293 2.506165 4.929336 1.523460 3.866292 0.000000 6.705110 5.291407 2.448582 4.229067 4.316192 2.504341 3.869706 1.521125 2.469865 0.000000 2.484778 8.639261 6.711702 4.580331 1.486218 6.559987 2.468637 5.620603 3.122223 4.680960 0.000000 2.484895 10.271330 7.913483 5.189691 1.484674 7.835205 2.467541 6.565096 3.805914 5.685184 2.435812 0.000000 7.981721 2.481447 3.316098 6.714406 6.442658 1.497087 6.444210 2.496749 5.177194 3.105394 6.190430 7.848085 0.000000 9.446939 2.484928 3.688120 7.900047 7.687431 1.492463 7.587323 2.497713 6.275325 3.821597 7.839274 8.972845 2.454845 0.000000 5.445142 6.454648 3.723166 3.693353 2.925660 3.758053 2.564662 2.560122 1.412285 1.409662 3.472320 4.278039 4.102151 5.023289 0.000000 1.473878 8.934008 7.739335 6.107849 2.475319 7.114471 3.816561 6.211557 4.453011 5.588422 1.536167 2.869048 6.609398 8.240222 4.454416 0.000000 1.472751 10.501862 8.789356 6.572281 2.473300 8.290513 3.815487 7.066351 4.950202 6.442205 2.867414 1.537260 8.164657 9.311418 5.099017 2.407930 0.000000 9.339829 1.473728 3.865000 7.733782 7.878160 2.480025 7.814188 3.841340 6.494942 4.434912 7.512884 9.306199 1.536130 2.877603 5.532562 7.924053 9.621749 0.000000 10.596128 1.470865 4.189284 8.769575 8.908072 2.479280 8.766727 3.844308 7.387783 4.957095 8.896949 10.256746 2.874865 1.538211 6.236480 9.302691 10.594662 2.407433 0.000000 7.687874 5.440587 1.395896 3.735305 5.155688 2.912437 4.374887 2.547251 2.851974 1.430110 5.433151 6.544153 3.501124 4.252911 2.445031 6.543320 7.480236 4.469672 5.074743 0.000000 6.514683 7.636511 3.706610 1.414066 3.780198 5.112073 2.558856 4.333286 1.418318 2.815778 4.181802 5.009168 5.396885 6.507497 2.418621 5.615172 6.248479 6.494110 7.431002 2.430560 0.000000 7.623595 6.701764 2.425154 2.460320 4.960358 4.308062 3.881999 3.857924 2.492382 2.478248 5.244333 6.279392 4.707029 5.667842 2.839219 6.573693 7.415980 5.600521 6.420350 1.418630 1.419664 0.000000 8.937597 7.296920 2.869530 2.931765 6.305540 5.247888 5.118578 5.094138 3.881211 3.869237 6.505073 7.569786 5.620599 6.513710 4.355606 7.889928 8.778442 6.192990 7.005768 2.550424 2.562671 1.516399 0.000000 4.806705 9.516533 6.206910 3.214813 2.100001 6.783825 1.109534 5.492174 2.160413 4.324526 3.390365 2.543354 7.139246 7.985477 3.064939 4.570160 3.989278 8.540967 9.250641 4.836361 3.063112 4.344619 5.527052 0.000000 4.580399 9.509543 6.227357 2.408746 2.167586 7.019377 1.115008 5.976734 2.164328 4.615388 2.689975 2.881835 7.063175 8.389786 3.434863 4.149797 4.275619 8.336543 9.469856 4.858854 2.674593 4.080875 5.082426 1.777340 0.000000 8.013871 4.817214 3.150180 6.148095 5.840881 2.099349 5.574455 1.109708 4.360611 2.167297 6.396792 7.014250 3.408102 2.565333 3.130372 7.009332 7.568733 4.576950 4.004568 2.981775 4.773197 4.253774 5.400003 5.742837 6.483221 0.000000 6.686960 4.584507 3.937817 6.251021 4.970110 2.171324 5.122614 1.111825 4.102383 2.179814 5.265010 6.166742 2.719496 2.883258 2.694408 5.603348 6.446593 4.172273 4.278956 3.457619 4.866820 4.650181 5.992417 5.515057 6.055864 1.790206 0.000000 3.436264 7.656828 5.817550 4.270352 2.119402 5.674029 2.677572 4.893189 2.751449 3.938241 1.105584 3.390643 5.207880 7.005508 2.937843 2.176651 3.858662 6.476135 7.968421 4.614055 3.666663 4.520447 5.770750 3.726222 2.934659 5.770344 4.630392 0.000000 2.771840 9.444239 7.290513 4.480496 2.158259 7.416020 2.771097 6.540802 3.613289 5.461748 1.119454 2.736357 6.995970 8.758419 4.279933 2.177758 3.302888 8.230903 9.747579 6.005031 4.418385 5.575199 6.667383 3.681844 2.524088 7.319333 6.282553 1.798852 0.000000 2.770199 11.037106 8.473410 5.143017 2.165319 8.627667 2.780571 7.415742 4.257120 6.394364 2.745205 1.119686 8.576219 9.843228 4.996939 3.307173 2.174898 9.981550 11.071204 7.084638 5.256717 6.615641 7.770680 2.884215 2.749550 7.898599 7.099152 3.755769 2.569367 0.000000 3.433486 10.587457 8.022038 5.351553 2.121217 8.000588 2.683384 6.625050 3.977652 5.794314 3.393462 1.106991 8.212524 9.060382 4.413034 3.859780 2.172657 9.706065 10.422101 6.663143 5.166055 6.416663 7.704855 2.284494 3.243481 6.903013 6.268137 4.221251 3.750266 1.800717 0.000000 7.349096 3.437372 3.091106 5.823191 5.739575 2.123571 5.676032 2.690976 4.424579 2.716501 5.379729 7.189140 1.104832 3.404174 3.547605 5.941786 7.600381 2.182569 3.864965 2.987487 4.575294 3.980303 4.915602 6.465721 6.185031 3.726000 2.965212 4.339324 6.092663 7.821188 7.632130 0.000000 7.558434 2.761690 4.313888 7.302282 6.359918 2.150398 6.611164 2.783551 5.511079 3.587050 6.053818 7.681967 1.112992 2.740006 4.330465 6.216027 7.792119 2.179773 3.297975 4.306591 5.978523 5.493728 6.547519 7.308399 7.302230 3.699509 2.543486 5.151336 6.942871 8.475739 8.078894 1.799706 0.000000 9.152926 2.773907 4.620021 8.449864 7.667652 2.151928 7.773795 2.785627 6.594724 4.248360 7.797067 8.873232 2.750013 1.113583 5.246175 7.994949 9.033959 3.313544 2.180997 4.963724 7.038323 6.370952 7.361326 8.169625 8.643182 2.903437 2.726369 7.032861 8.785549 9.806650 8.973175 3.754072 2.564604 0.000000 9.911957 3.435265 3.747755 7.991018 7.964752 2.124149 7.747203 2.706203 6.431788 4.000594 8.304510 9.193450 3.408398 1.106100 5.213969 8.787527 9.620655 3.863771 2.177789 4.360055 6.618071 5.750033 6.545370 8.002976 8.586856 2.300241 3.236045 7.535813 9.226426 10.080806 9.150813 4.228706 3.751748 1.800047 0.000000 4.770011 6.710191 4.625664 4.555192 2.555668 4.113840 2.733216 2.792734 2.147665 2.183685 3.200818 3.775300 4.388239 5.212301 1.096899 3.869224 4.349150 5.903910 6.530024 3.448901 3.402810 3.935845 5.452182 3.146656 3.747739 3.330029 2.482847 2.875847 4.181404 4.664921 3.901296 3.969193 4.339022 5.203606 5.434242 0.000000 2.061944 9.063032 8.187774 6.640192 3.441085 7.530623 4.648687 6.807418 5.180416 6.205718 2.192524 3.850395 6.820452 8.665367 5.198888 1.102647 3.333973 8.003383 9.594948 7.066970 6.200386 7.082372 8.309814 5.499698 4.814171 7.697391 6.209233 2.566201 2.486089 4.091549 4.891671 6.115024 6.399428 8.413479 9.316348 4.715312 0.000000 2.123152 8.245707 7.420606 6.472568 2.751346 6.472004 4.109657 5.558652 4.500832 5.181487 2.176753 3.285754 6.006174 7.474794 4.155372 1.112037 2.685631 7.363891 8.580857 6.300862 5.755318 6.565488 7.966778 4.790275 4.683779 6.335064 4.815641 2.488001 3.098511 3.998884 4.081647 5.490452 5.488534 7.126898 8.027778 3.391470 1.810496 0.000000 2.122470 9.967308 8.537851 6.922303 2.746252 7.779005 4.105358 6.523537 5.004100 6.114982 3.280753 2.176790 7.727407 8.671959 4.855962 2.684200 1.111922 9.212882 10.003584 7.293292 6.389295 7.429543 8.869710 4.218543 4.796024 6.963913 5.799184 4.077986 3.992376 3.095824 2.481975 7.297389 7.269311 8.305897 8.955548 3.942167 3.670749 2.480254 0.000000 2.061896 11.582776 9.832085 7.359072 3.438936 9.361364 4.647507 8.106190 5.900913 7.486273 3.850162 2.192643 9.259990 10.352600 6.126999 3.334919 1.102761 10.719697 11.659463 8.507306 7.160836 8.383442 9.713198 4.664464 4.999403 8.553355 7.476175 4.891387 4.089151 2.479608 2.559125 8.703138 8.868173 10.048906 10.628386 5.381778 4.112484 3.671938 1.810978 0.000000 9.336871 2.063344 4.752840 8.188596 8.155803 3.444504 8.208563 4.671421 6.984817 5.153732 7.596757 9.568095 2.187506 3.860462 6.092271 7.890600 9.781837 1.101761 3.333702 5.226195 7.019592 6.230179 6.803662 9.026753 8.660388 5.509392 4.841315 6.548776 8.258822 10.195964 10.075581 2.568595 2.493233 4.103017 4.897429 6.401761 7.819139 7.371492 9.420105 10.872309 0.000000 9.840440 2.126528 3.330662 7.407868 8.149783 2.759194 7.888726 4.134987 6.486379 4.488051 7.824023 9.614807 2.180877 3.292507 5.681009 8.419881 10.086617 1.111624 2.685061 4.166181 6.244384 5.184340 5.530011 8.600651 8.322652 4.786137 4.707378 6.757036 8.451921 10.220576 9.989693 2.497889 3.100893 4.001826 4.082138 6.236401 8.516243 7.961142 9.752620 11.188944 1.806492 0.000000 11.077265 2.123762 3.715636 8.517240 9.181055 2.761363 8.863671 4.140925 7.409024 5.022823 9.201811 10.567580 3.294669 2.180564 6.391550 9.768368 11.048746 2.685457 1.111917 4.830946 7.244404 6.088440 6.455179 9.329749 9.493260 4.227481 4.807895 8.241134 9.979533 11.321278 10.710531 4.091740 3.992696 3.100268 2.485577 6.852604 10.071735 9.133684 10.527758 12.121811 3.669657 2.481725 0.000000 11.398041 2.062009 5.200484 9.809761 9.798398 3.442081 9.711963 4.673207 8.362525 5.909063 9.822283 11.102341 3.856136 2.188350 7.158092 10.138863 11.367862 3.335236 1.102074 6.096257 8.458076 7.458955 8.038005 10.149113 10.461373 4.683494 4.995197 8.926629 10.712522 11.962184 11.228452 4.896483 4.083245 2.487874 2.562930 7.365189 10.438237 9.351472 10.706884 12.412520 4.114119 3.671751 1.806809 0.000000 9.677408 6.669524 2.348628 4.009223 7.089868 4.879494 5.996042 5.006184 4.638619 4.035914 7.246247 8.414370 5.308190 6.017951 4.831339 8.547272 9.546303 5.659591 6.325274 2.607820 3.453718 2.146784 1.100971 6.412556 6.061680 5.260644 5.998571 6.420846 7.496883 8.696473 8.545223 4.747975 6.328508 6.960938 6.030898 5.911917 8.934378 8.520416 9.547822 10.520983 6.331688 4.873559 5.656796 7.329303 0.000000 8.949341 7.715443 3.652356 2.930339 6.485713 5.892121 5.335580 5.820909 4.248321 4.542463 6.479802 7.738529 6.010836 7.223021 4.884467 7.885455 8.937200 6.489165 7.612052 3.307252 2.901529 2.193908 1.109620 5.874319 5.093017 6.269020 6.638907 5.732141 6.482820 7.811812 7.998339 5.179210 6.920756 8.040846 7.379549 5.957228 8.183360 8.084759 9.139834 9.858410 6.944405 5.802823 7.072740 8.676019 1.781872 0.000000 9.433752 8.204098 3.604814 2.977941 6.686859 6.032947 5.362132 5.741322 4.274367 4.515664 7.067127 7.825703 6.568619 7.219775 4.886697 8.505913 9.138725 7.180372 7.776955 3.275983 2.929235 2.191555 1.109223 5.571842 5.282745 5.876114 6.655264 6.456730 7.180852 7.975952 7.834206 5.916841 7.478075 8.080268 7.105964 5.962307 9.005226 8.616612 9.256864 10.008188 7.847720 6.508467 7.182857 8.764669 1.780218 1.795672 0.000000 8.916470 3.733761 1.060450 5.669703 6.666761 1.588513 6.136118 2.267735 4.636825 2.411213 6.817383 8.073445 2.491661 2.647637 3.808135 7.666917 8.789010 3.061728 3.193433 1.960241 4.382560 3.260335 3.895742 6.597569 6.711877 2.601387 3.291521 5.899667 7.514417 8.734591 8.200668 2.579949 3.467840 3.589091 2.835547 4.526470 8.096701 7.212539 8.425969 9.852860 4.045489 2.716550 2.871553 4.215087 3.379804 4.613824 4.652254 0.000000 7.759296 9.070413 4.838214 0.989787 5.182539 6.761304 3.819915 6.178146 3.246909 4.684429 5.459534 6.174259 6.989094 8.148797 4.401544 6.985438 7.551273 7.853261 8.888368 3.899795 1.985954 2.493507 2.405393 4.167226 3.361317 6.550386 6.806554 5.056195 5.310665 6.089580 6.330537 6.100020 7.691565 8.802188 8.217190 5.351651 7.447055 7.348103 7.900636 8.337463 8.318724 7.393050 8.518451 9.939182 3.503669 2.248884 2.322436 5.736500 0.000000 C17H26N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:23,11,12,13,14,16,17,18,19,15,7,8,22,9,10,21,20,5,6,4,3,1,2/E:(2,3,4,5)(6,7,8,9)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:10.3,13.3,14.3,15.3,16.3,17.3/rA:49OOOONNCCC3C3CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s5;s6;s6;s9s10;s1s11;s1s12;s2s13;s2s14;s3s10;s4s9;s20s21;s22;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3546212 0.1300881 0.1043769 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= 18145 NPrTT= 91512 LenC2= 15299 LenP2D= 47160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.52D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 271 272 272 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1072.06510596109 -1072.15822269234 -0.093116731251 -1072.36055191504 -0.202329222702 -1072.37648775929 -0.015935844250 -1072.38843822614 -0.011950466852 -1072.38925231857 -0.000814092432 -1072.38928985464 -0.000037536068 -1072.38930509399 -0.000015239349 -1072.38969261856 -0.000387524568 -1072.38969688414 -0.000004265577 -1072.38969527240 0.000001611737 -1072.38969753717 -0.000002264768 -1072.38969756491 -0.000000027745 -1072.38969756670 -0.000000001792 -1072.38969756686 -0.000000000153 -1072.38969756687 -0.000000000010 -1072.38969757 16 1.067211320163e+03 -6.517418022847e+03 2.370546384863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261076 IEndB= 261076 NGot= 402653184 MDV= 402488555 LenX= 402488555 LenY= 402408590 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652408 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= 720000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 3.72D+02 7.88D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.50D+02 2.30D+00. 147 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 2.13D-01 4.03D-02. 147 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 9.14D-05 5.52D-04. 83 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 8.16D-09 8.36D-06. 6 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 8.22D-13 1.06D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.13D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 679 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.208 5.813 216.012 -1.323 15.027 162.372 424.214 12.114 372.727 4.339 41.977 276.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7937.900S Thu Mar 1 04:29:56 2018 -18.78522 -18.77204 -18.75238 -18.74736 -14.03482 -13.98817 -9.95528 -9.95509 -9.95284 -9.95005 -9.94435 -9.94311 -9.93923 -9.93382 -9.93340 -9.91646 -9.91439 -9.91264 -9.90316 -9.90156 -9.89636 -9.89318 -9.89176 -0.96182 -0.94695 -0.93256 -0.92532 -0.86483 -0.83445 -0.76725 -0.71718 -0.70906 -0.69882 -0.69177 -0.65828 -0.63614 -0.61440 -0.60511 -0.59445 -0.57996 -0.57292 -0.53532 -0.52969 -0.51507 -0.49568 -0.49369 -0.46426 -0.44351 -0.44079 -0.43940 -0.43748 -0.43033 -0.41947 -0.41495 -0.41272 -0.40687 -0.40177 -0.38515 -0.38395 -0.37770 -0.37241 -0.36632 -0.36171 -0.35873 -0.35271 -0.35204 -0.34017 -0.33521 -0.33324 -0.33018 -0.32687 -0.32131 -0.31349 -0.30917 -0.30840 -0.30040 -0.29524 -0.28158 -0.27045 -0.25148 -0.25020 -0.21915 -0.20766 -0.19720 -0.19066 -0.17219 -0.16347 -0.02413 -0.01342 0.03617 0.03747 0.05852 0.06538 0.07306 0.08643 0.08890 0.09376 0.10002 0.10304 0.10535 0.10585 0.11052 0.11499 0.11865 0.12563 0.12830 0.13131 0.13847 0.14107 0.14401 0.14693 0.15212 0.15359 0.15668 0.15845 0.16615 0.17239 0.17328 0.18044 0.18154 0.18536 0.18699 0.18834 0.19286 0.19508 0.19631 0.20009 0.20356 0.20833 0.21204 0.21544 0.21956 0.23163 0.24145 0.24233 0.24822 0.25622 0.26330 0.26958 0.28036 0.28484 0.29436 0.30140 0.30569 0.30755 0.31409 0.31846 0.32083 0.32260 0.32590 0.33242 0.33838 0.34303 0.34767 0.35172 0.35835 0.36166 0.36507 0.37285 0.38088 0.38273 0.38559 0.38867 0.39496 0.40793 0.40989 0.41483 0.42365 0.43750 0.43895 0.44743 0.45324 0.46345 0.47095 0.47906 0.48473 0.49275 0.50146 0.51383 0.52311 0.54398 0.55248 0.57000 0.59187 0.59770 0.60934 0.61736 0.63685 0.65364 0.67320 0.69979 0.71121 0.71578 0.73465 0.74542 0.75360 0.77192 0.78339 0.79619 0.81247 0.83604 0.85712 0.86445 0.87502 0.88225 0.89873 0.90148 0.90499 0.91015 0.91226 0.92764 0.93780 0.94418 0.95406 0.95733 0.96921 0.97895 0.98405 0.99376 1.00350 1.02265 1.03270 1.04559 1.04742 1.06694 1.07319 1.08105 1.08778 1.10228 1.10997 1.11770 1.12055 1.12721 1.13521 1.15337 1.15588 1.16093 1.16642 1.18287 1.18835 1.20311 1.21624 1.22296 1.24136 1.25969 1.28711 1.29986 1.30647 1.36307 1.40287 1.42465 1.48217 1.50454 1.53143 1.56710 1.68984 1.71572 1.73522 1.81092 22.33392 22.46335 22.48649 22.53755 22.55939 22.57137 22.58715 22.59408 22.60842 22.63173 22.63786 22.65136 22.66167 22.66442 22.72439 22.76396 22.83380 31.51469 31.54500 41.51045 41.52713 41.53136 41.59728 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.247576 -0.239405 -0.438966 -0.432303 -0.114551 -0.255913 -0.484630 -0.508416 0.344223 0.382013 -0.338752 -0.337881 -0.326167 -0.331064 -0.635675 -0.324431 -0.320411 -0.325653 -0.322613 -0.055596 -0.071268 0.173913 -0.877724 0.214957 0.235183 0.233804 0.224570 0.224435 0.198154 0.189204 0.209660 0.245493 0.218270 0.214973 0.224508 0.279271 0.212790 0.187189 0.188481 0.211791 0.225393 0.204822 0.198859 0.224315 0.300346 0.219055 0.228347 0.404781 0.370194 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 O O O O N N C C C C C C C C C C C C C C C C C -0.247576 -0.239405 -0.034185 -0.062109 -0.114551 -0.255913 -0.034490 -0.050042 0.344223 0.382013 0.083837 0.060983 0.137596 0.108417 -0.356404 0.075547 0.079861 0.104562 0.100561 -0.055596 -0.071268 0.173913 -0.129977 0.00000 -7.60746236e-01 5.38226039e-02 -5.18123181e-01 2.61207924e+02 5.81326742e+00 2.16011953e+02 -1.32260567e+00 1.50266540e+01 1.62371947e+02 -8.6485 -4.6686 -0.0009 -0.0007 -0.0005 6.1150 21.4613 30.1780 46.2364 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5555 29.4763 46.2099 54.4863 65.1055 66.2245 115.1101 134.8189 142.3895 146.2439 181.5061 190.2352 213.4826 229.8862 245.3679 254.6285 285.5645 294.0971 295.5347 311.1401 320.5665 335.8310 342.2767 364.9383 377.0262 397.6426 430.8998 448.7506 456.7406 467.2968 470.4401 490.7035 516.2030 541.8522 568.3023 598.6928 616.8377 651.5729 665.3635 718.4550 752.0974 771.2185 779.8565 805.7268 807.7316 838.5599 841.6239 843.8417 892.3675 898.4611 921.6245 955.8765 982.8752 990.0450 997.9033 1004.4722 1024.9079 1026.8410 1028.1768 1040.0341 1049.9263 1052.6577 1078.3553 1083.8616 1090.0462 1101.6451 1105.1409 1112.2587 1120.3647 1123.7706 1146.4254 1154.3258 1166.4811 1187.5331 1195.9339 1211.9141 1216.7710 1230.8817 1234.5507 1262.8994 1268.2482 1279.8143 1286.7020 1290.9435 1295.1030 1318.4083 1326.0624 1333.3737 1338.7243 1340.4403 1355.1883 1356.6584 1365.3922 1368.8227 1373.0990 1377.8962 1390.9119 1396.3902 1427.3894 1441.0139 1442.9073 1447.6912 1449.1357 1449.5527 1450.1967 1456.3202 1458.1486 1459.6622 1464.9166 1474.7741 1481.9275 1492.3218 1527.7622 1624.3832 1636.8741 2420.4464 2860.3065 2869.9661 2907.5927 2928.1695 2935.6833 2940.8658 2948.0670 2950.0074 2952.5221 2952.9534 2960.1122 2984.0030 2993.6731 3016.7342 3022.8334 3036.4503 3040.1303 3054.5737 3078.0670 3081.2839 3086.5970 3091.3357 3102.0218 3122.0249 3570.2461 3.7676 5.7553 3.3956 3.9274 3.4539 4.7413 4.1433 3.5891 1.1409 3.4647 4.4855 3.6425 4.1445 2.7342 1.9161 2.3153 2.9132 3.1136 2.7968 2.2486 2.5314 2.6969 1.4831 4.2654 3.1631 1.9033 2.8624 5.8095 4.3008 2.8534 2.8733 6.0884 3.6007 5.6223 2.8847 2.1083 2.4481 5.6908 4.4366 5.7965 4.3401 3.9108 3.9714 3.7949 3.6605 2.0062 1.5994 2.0238 2.3406 2.3281 1.3844 3.1199 2.5555 2.3662 1.9231 2.6792 2.1658 2.1092 2.1350 1.4747 1.8195 1.9723 3.4715 3.6822 3.3127 2.7860 2.2088 1.9987 2.0626 2.5606 2.6525 1.4934 1.4848 1.0736 1.1125 1.2371 1.2806 2.1542 1.5566 1.3269 1.3230 1.2834 1.4302 1.2824 1.3536 1.3813 1.8068 2.0580 1.2622 1.4370 1.4372 1.3899 1.6059 1.2713 1.3085 1.8036 1.3450 2.0147 3.3544 1.9010 1.0840 1.0822 1.0836 1.1141 1.0953 1.1001 1.0894 1.0984 1.1382 1.1373 1.5109 1.0483 1.6322 6.7547 3.2863 1.0717 1.0704 1.0694 1.0665 1.0661 1.0639 1.0648 1.0668 1.0406 1.0668 1.0667 1.0665 1.0915 1.1014 1.0979 1.0894 1.0895 1.0950 1.0947 1.0957 1.0973 1.0957 1.0972 1.0930 1.0910 1.0652 0.0009 0.0029 0.0043 0.0069 0.0086 0.0123 0.0323 0.0384 0.0136 0.0437 0.0871 0.0777 0.1113 0.0851 0.0680 0.0884 0.1400 0.1587 0.1439 0.1283 0.1533 0.1792 0.1024 0.3347 0.2649 0.1773 0.3131 0.6893 0.5286 0.3671 0.3747 0.8638 0.5653 0.9726 0.5489 0.4452 0.5488 1.4235 1.1572 1.7628 1.4464 1.3705 1.4231 1.4515 1.4071 0.8312 0.6675 0.8491 1.0982 1.1073 0.6928 1.6796 1.4545 1.3665 1.1283 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