Gaussian 09 GINC-KIMIK2026 CBGUSER 000272411 EM64L-G09RevD.01 14-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 254.17609999999985 0 1 AuxInfo=1/0/N:20,19,14,17,12,13,18,16,7,8,15,11,9,10,5,6,4,2,3,1/E:(5,6)(9,10)/CRV:7.3,11.3,13.3,14.3,18.1,19.1/rA:43OO1O1NCCCCC3C3CCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s2s5s6;s3s4s5;s6;s7;s8;s12s13;s6;s11;s16;s15s17;s1;s19;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18130.inp" -scrdir="/scratch/" chk=000272411.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 000272411 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 4 19 9 10 6 10 7 8 9 10 9 11 15 12 21 22 13 23 24 16 25 26 14 27 28 14 29 30 31 32 18 33 17 34 35 18 36 37 38 20 39 40 41 42 43 1.3981 1.4799 1.1992 1.2031 1.5061 1.4434 1.54 1.5406 1.5407 1.5423 1.5622 1.5415 1.5084 1.5336 1.1107 1.1063 1.5337 1.1066 1.1103 1.5326 1.1067 1.1102 1.5341 1.1051 1.1123 1.5344 1.1112 1.1052 1.1062 1.1064 1.3364 1.0888 1.5348 1.1121 1.1047 1.4987 1.1083 1.1117 1.091 1.5162 1.1031 1.101 1.0962 1.0968 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 6 7 7 7 8 8 9 4 4 4 9 9 11 5 5 5 12 12 21 5 5 5 13 13 23 2 2 5 3 3 4 6 6 6 16 16 25 7 7 7 14 14 27 8 8 8 14 14 29 12 12 12 13 13 31 6 6 18 11 11 11 17 17 34 16 16 16 18 18 36 15 15 17 1 1 1 20 20 39 19 19 19 41 41 42 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 19 19 19 20 20 20 20 20 20 19 6 10 10 8 9 10 9 10 10 9 11 15 11 15 15 12 21 22 21 22 22 13 23 24 23 24 24 5 6 6 4 5 5 16 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 18 33 33 17 34 35 34 35 35 18 36 37 36 37 37 17 38 38 20 39 40 39 40 40 41 42 43 42 43 43 109.1435 113.155 114.8928 113.0943 111.6503 109.6201 110.5476 109.3944 110.6583 104.7365 102.1919 114.3484 107.6868 108.776 109.7707 113.4434 111.675 108.4688 110.3485 109.8995 109.9581 106.3378 111.5245 110.2158 108.625 110.0771 109.8222 106.4351 125.6326 124.6962 109.6629 123.8245 128.677 107.2191 111.1338 110.2671 108.9779 109.8042 109.7233 106.8338 111.2946 109.8403 109.4106 110.363 109.4032 106.4028 111.2105 109.5759 109.8238 109.3738 110.339 106.3974 110.4773 109.8898 110.1513 109.901 110.1379 106.1961 123.0158 114.949 122.0242 110.9041 108.8228 110.1652 109.7927 110.4289 106.6203 111.914 109.8357 110.0969 110.2956 108.7292 105.7816 123.6145 121.2134 115.1669 101.7055 108.2734 108.9054 113.1807 113.6665 110.5558 111.1011 111.8526 110.8995 108.1251 107.663 107.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 4 4 4 1 1 1 10 10 10 1 1 6 6 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 4 4 11 11 15 15 4 4 4 9 9 9 15 15 15 4 4 9 9 11 11 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 6 6 33 33 11 11 11 34 34 34 35 35 35 16 16 36 36 37 37 1 1 1 39 39 39 40 40 40 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 4 4 19 19 19 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 6 10 20 39 40 9 11 15 9 11 15 3 5 3 5 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 2 6 2 6 2 6 3 4 3 4 3 4 2 5 2 5 2 5 16 25 26 16 25 26 16 25 26 18 33 18 33 18 33 14 27 28 14 27 28 14 27 28 14 29 30 14 29 30 14 29 30 17 34 35 17 34 35 17 34 35 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 32 17 38 17 38 18 36 37 18 36 37 18 36 37 15 38 15 38 15 38 41 42 43 41 42 43 41 42 43 -123.5507 104.4781 178.6074 -61.9365 58.3244 -148.5538 -31.217 95.8433 -15.7061 101.6306 -131.309 -34.5792 151.03 -166.5792 19.03 52.9954 -68.263 175.6215 174.3812 53.1227 -62.9928 -70.6566 168.085 51.9695 -53.1961 -175.7763 67.9748 -174.7126 62.7072 -53.5417 70.3932 -52.1869 -168.4358 -56.2738 122.7143 66.4603 -114.5516 -174.8976 4.0905 54.4735 -131.4966 -69.7489 104.281 172.4678 -13.5024 -174.7259 6.2744 64.0118 -114.9879 -60.6494 120.3509 84.3437 -37.6581 -154.6227 -162.1607 75.8375 -41.1271 -39.6923 -161.6941 81.3413 -116.5649 62.2497 132.9372 -48.2481 11.0213 -170.164 -55.0757 -177.6009 65.9477 65.3491 -57.1761 -173.6275 -177.9246 59.5502 -56.9012 55.5044 -65.5379 177.931 178.1641 57.1218 -59.4093 -64.9668 173.9909 57.4598 58.6791 -62.1948 -178.7528 -179.0504 60.0757 -56.4823 -61.9156 177.2105 60.6525 56.9667 178.4004 -64.9377 179.1901 -59.3762 57.2857 -64.0611 57.3726 174.0345 -57.2068 -178.6339 64.7055 63.9539 -57.4731 -174.1338 -179.3352 59.2378 -57.4229 -0.4154 -179.542 -179.1477 1.7257 -47.4639 -170.3229 73.5824 72.8351 -50.0239 -166.1186 -169.8789 67.2621 -48.8326 18.981 -161.8443 141.5786 -39.2467 -102.8537 76.321 172.0759 -66.9919 52.3743 56.16 177.0922 -63.5416 -71.047 49.8852 169.2514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12663 LenP2D= 40858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.24D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00210 0.00441 0.00489 0.00496 0.00540 0.00576 0.00590 0.00635 0.00823 0.01263 0.01312 0.01543 0.01802 0.01811 0.01943 0.02032 0.02902 0.03085 0.03290 0.03676 0.03863 0.04163 0.04192 0.04237 0.04512 0.04672 0.04765 0.04837 0.04949 0.05051 0.05294 0.05471 0.05596 0.05623 0.05692 0.05782 0.05815 0.05861 0.05987 0.06253 0.07480 0.07653 0.07961 0.07980 0.08065 0.08091 0.08190 0.08224 0.08257 0.08305 0.09332 0.09581 0.10251 0.11037 0.11336 0.11483 0.12005 0.12114 0.12159 0.12711 0.13353 0.15742 0.15966 0.15985 0.16008 0.16021 0.16159 0.16699 0.18514 0.19026 0.20905 0.21302 0.22259 0.22959 0.24783 0.24942 0.25224 0.25924 0.26421 0.27024 0.27468 0.27794 0.27969 0.28199 0.28251 0.28543 0.28701 0.29080 0.29284 0.30332 0.31504 0.31687 0.32226 0.32407 0.32422 0.32476 0.32519 0.32567 0.32586 0.32790 0.32947 0.32956 0.32974 0.32995 0.33011 0.33099 0.33125 0.33150 0.33374 0.33388 0.33578 0.33689 0.33997 0.34152 0.34574 0.34733 0.34965 0.37269 0.48036 0.56126 0.83701 1.03198 RFO step: Lambda=-3.72356838D-08. 1 2 0.00067142 0.00000023 0.00000029 0.00000027 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 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 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 2.70922 2.84642 2.36372 2.38920 2.81920 2.62858 2.95998 2.96588 2.89972 2.91660 2.95185 2.94445 2.88055 2.91884 2.09445 2.09240 2.91998 2.09387 2.09484 2.91852 2.08875 2.09279 2.92183 2.09285 2.08915 2.92169 2.08992 2.09300 2.09115 2.09841 2.56639 2.07604 2.91897 2.08768 2.09028 2.86354 2.09307 2.09986 2.07723 2.88270 2.08684 2.09134 2.08838 2.08620 2.08474 1.93422 2.07864 2.12820 2.06626 1.91563 1.92164 1.95478 1.90647 1.95193 1.81058 1.72944 1.98146 1.94225 1.91740 1.92971 1.95180 1.96751 1.86308 1.91240 1.92253 1.92336 1.87168 1.96554 1.91433 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2.09284 2.08915 2.92173 2.08993 2.09300 2.09116 2.09843 2.56641 2.07605 2.91899 2.08767 2.09028 2.86357 2.09306 2.09988 2.07722 2.88272 2.08684 2.09135 2.08837 2.08621 2.08474 1.93430 2.07860 2.12809 2.06630 1.91570 1.92194 1.95486 1.90629 1.95169 1.81055 1.72946 1.98157 1.94224 1.91723 1.92974 1.95180 1.96750 1.86323 1.91246 1.92244 1.92333 1.87160 1.96544 1.91435 1.86516 1.92475 1.91943 1.87152 2.18437 2.15218 1.94660 2.18401 2.22975 1.86916 1.96143 1.90109 1.86845 1.93293 1.91476 1.88247 1.94536 1.89852 1.90824 1.92507 1.90775 1.87758 1.94282 1.91166 1.89812 1.90665 1.92644 1.87694 1.93197 1.91961 1.91295 1.91943 1.91133 1.86744 2.15700 2.02670 2.09938 1.93241 1.90315 1.91224 1.91457 1.92141 1.87919 1.94730 1.92797 1.92392 1.91386 1.90122 1.84674 2.16047 2.07255 2.05016 1.83931 1.88309 1.89057 1.95739 1.96158 1.92700 1.91486 1.94038 1.92971 1.89144 1.88986 1.89643 -2.00090 1.29617 3.14072 -1.04834 1.03790 -3.00367 -0.97196 1.24852 -0.01203 2.01968 -2.04302 -0.12501 3.03967 -3.11218 0.05250 0.91719 -1.19592 3.06591 3.01642 0.90331 -1.11805 -1.26163 2.90845 0.88709 -0.92038 -3.07087 1.18905 -3.02909 1.10360 -0.91967 1.26027 -0.89022 -2.91349 -0.97599 2.15825 1.12891 -2.02004 -3.07078 0.06346 1.02592 -2.13955 -1.13283 1.98488 3.09819 -0.06728 3.09974 -0.03466 1.01948 -2.11492 -1.14293 2.00586 1.52085 -0.62777 -2.65892 -2.84413 1.29043 -0.74072 -0.69463 -2.84326 1.40878 -2.07118 1.08530 2.30781 -0.81890 0.16542 -2.96129 -0.96542 -3.09171 1.14569 1.11360 -1.01270 -3.05848 -3.10807 1.04882 -0.99696 0.97095 -1.13942 3.09705 3.11563 1.00526 -1.04145 -1.10711 3.06570 1.01899 1.04200 -1.06603 -3.11868 -3.11052 1.06463 -0.98802 -1.03448 3.14067 1.08802 0.98253 3.10716 -1.12757 3.09337 -1.06518 0.98328 -1.12887 0.99576 3.04422 -0.98543 -3.11016 1.12562 1.12788 -0.99685 -3.04425 -3.09500 1.06345 -0.98395 0.03242 -3.10640 -3.12465 0.01971 -0.81573 -2.94940 1.29905 1.28551 -0.84815 -2.88290 -2.93282 1.21670 -0.81804 0.30090 -2.84342 2.44267 -0.70166 -1.82702 1.31183 3.13349 -1.05777 1.05025 1.08913 -3.10214 -0.99411 -1.09416 0.99776 3.10578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000008 0.002489 0.000671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.783377e-08 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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 4 19 9 10 6 10 7 8 9 10 9 11 15 12 21 22 13 23 24 16 25 26 14 27 28 14 29 30 31 32 18 33 17 34 35 18 36 37 38 20 39 40 41 42 43 1.4337 1.5063 1.2508 1.2643 1.4919 1.391 1.5664 1.5695 1.5345 1.5434 1.5621 1.5581 1.5243 1.5446 1.1083 1.1073 1.5452 1.108 1.1085 1.5444 1.1053 1.1075 1.5462 1.1075 1.1055 1.5461 1.1059 1.1076 1.1066 1.1104 1.3581 1.0986 1.5447 1.1048 1.1061 1.5153 1.1076 1.1112 1.0992 1.5255 1.1043 1.1067 1.1051 1.104 1.1032 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 6 7 7 7 8 8 9 4 4 4 9 9 11 5 5 5 12 12 21 5 5 5 13 13 23 2 2 5 3 3 4 6 6 6 16 16 25 7 7 7 14 14 27 8 8 8 14 14 29 12 12 12 13 13 31 6 6 18 11 11 11 17 17 34 16 16 16 18 18 36 15 15 17 1 1 1 20 20 39 19 19 19 41 41 42 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 19 19 19 20 20 20 20 20 20 19 6 10 10 8 9 10 9 10 10 9 11 15 11 15 15 12 21 22 21 22 22 13 23 24 23 24 24 5 6 6 4 5 5 16 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 18 33 33 17 34 35 34 35 35 18 36 37 36 37 37 17 38 38 20 39 40 39 40 40 41 42 43 42 43 43 110.8228 119.0973 121.9369 118.3878 109.7577 110.1021 112.0005 109.2328 111.8373 103.7388 99.0895 113.5293 111.2828 109.8589 110.5644 111.8299 112.73 106.7468 109.5727 110.1528 110.2002 107.2391 112.6171 109.683 106.8605 110.2785 109.977 107.2303 125.1524 123.3089 111.5372 125.1331 127.7569 107.0954 112.3786 108.9265 107.06 110.743 109.7089 107.8575 111.4631 108.7756 109.3345 110.2973 109.3059 107.5778 111.3181 109.5281 108.7531 109.242 110.3769 107.5418 110.6917 109.9833 109.6042 109.9747 109.5136 106.9984 123.586 116.1218 120.2866 110.7238 109.0408 109.5599 109.6953 110.0905 107.6694 111.5728 110.4619 110.237 109.6534 108.933 105.8096 123.7885 118.7453 117.466 105.3843 107.8924 108.3194 112.1532 112.3908 110.4085 109.7135 111.1766 110.564 108.3721 108.2786 108.6586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 4 4 4 1 1 1 10 10 10 1 1 6 6 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 4 4 11 11 15 15 4 4 4 9 9 9 15 15 15 4 4 9 9 11 11 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 6 6 33 33 11 11 11 34 34 34 35 35 35 16 16 36 36 37 37 1 1 1 39 39 39 40 40 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 4 4 19 19 19 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 6 10 20 39 40 9 11 15 9 11 15 3 5 3 5 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 2 6 2 6 2 6 3 4 3 4 3 4 2 5 2 5 2 5 16 25 26 16 25 26 16 25 26 18 33 18 33 18 33 14 27 28 14 27 28 14 27 28 14 29 30 14 29 30 14 29 30 17 34 35 17 34 35 17 34 35 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 32 17 38 17 38 18 36 37 18 36 37 18 36 37 15 38 15 38 15 38 41 42 43 41 42 43 41 42 -114.6139 74.2478 179.9295 -60.0834 59.4472 -172.1192 -55.7034 71.5162 -0.665 115.7508 -117.0297 -7.1427 174.1607 -178.3414 2.962 52.544 -68.5295 175.6564 172.8207 51.7472 -64.0669 -72.3045 166.6221 50.808 -52.7247 -175.94 68.1385 -173.528 63.2567 -52.6648 72.2178 -50.9974 -166.9189 -55.953 123.6136 64.6399 -115.7934 -175.9628 3.6039 58.8273 -122.5209 -64.8617 113.79 177.5381 -3.8101 177.5984 -1.9777 58.4127 -121.1633 -65.4894 114.9346 87.1231 -35.9765 -152.3565 -162.9719 73.9286 -42.4515 -39.8104 -162.91 80.71 -118.6527 62.2069 132.2472 -46.8931 9.4863 -169.654 -55.3156 -177.142 65.6438 63.7967 -58.0297 -175.2439 -178.0777 60.0959 -57.1183 55.6293 -65.2857 177.4471 178.5118 57.5968 -59.6705 -63.4334 175.6516 58.3844 59.7019 -61.0795 -178.6848 -178.2237 60.9949 -56.6104 -59.2779 179.9407 62.3353 56.2983 178.0272 -64.603 177.2395 -61.0315 56.3383 -64.6778 57.0512 174.421 -56.46 -178.194 64.495 64.6226 -57.1114 -174.4224 -177.3301 60.9358 -56.3752 1.8679 -177.9763 -179.0259 1.1299 -46.7206 -168.966 74.4521 73.6716 -48.5738 -165.1557 -168.0212 69.7334 -46.8485 17.2171 -162.9369 139.9262 -40.2278 -104.7113 75.1348 179.5195 -60.6213 60.1616 62.3857 -177.7551 -56.9723 -62.7098 57.1494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:20,19,14,17,12,13,18,16,7,8,15,11,9,10,5,6,4,2,3,1/E:(5,6)(9,10)/CRV:7.3,11.3,13.3,14.3,18.1,19.1/rA:43OO1O1NCCCCC3C3CCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s2s5s6;s3s4s5;s6;s7;s8;s12s13;s6;s11;s16;s15s17;s1;s19;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718559 0.000000 2.796188 4.752220 0.000000 1.398098 3.549405 2.337559 0.000000 3.638679 2.442280 2.478994 2.404174 0.000000 2.424648 2.451824 3.594834 1.506080 2.536609 0.000000 4.563874 3.013690 3.069695 3.593799 1.540000 3.640024 0.000000 4.686014 3.081897 3.174170 3.357825 1.540596 3.563526 2.548661 0.000000 3.609068 1.199178 3.618361 2.388031 1.540746 1.562249 2.517728 2.514712 0.000000 2.395178 3.605073 1.203120 1.443386 1.542304 2.461100 2.533296 2.535481 2.441626 0.000000 2.789352 3.058482 4.432863 2.561042 3.558718 1.541524 4.175067 4.848145 2.523331 3.437899 0.000000 5.343836 4.441422 3.096450 4.483633 2.543281 4.908213 1.533639 2.963052 3.890837 3.124741 5.541012 0.000000 5.442472 4.487976 3.193115 4.294520 2.541558 4.849673 2.962150 1.533704 3.887807 3.121742 6.056430 2.520883 0.000000 6.118170 4.796233 3.707157 5.067818 2.970226 5.503237 2.532667 2.531695 4.353642 3.731878 6.434975 1.534104 1.534402 0.000000 3.227139 3.034034 4.650030 2.433881 3.593606 1.508359 4.895955 4.134693 2.511957 3.570775 2.549813 6.115645 5.529414 6.441482 0.000000 3.018576 4.374932 5.378738 3.303189 4.906615 2.535516 5.654477 6.086327 3.873116 4.503829 1.532617 6.953829 7.302537 7.823864 2.858811 0.000000 3.985388 4.527560 6.284097 3.990792 5.506828 2.988035 6.463294 6.415664 4.252653 5.299270 2.526455 7.821879 7.780477 8.475896 2.499968 1.534766 0.000000 3.853330 3.961856 5.785266 3.465693 4.857114 2.501566 6.058703 5.462483 3.647838 4.751554 2.875091 7.346052 6.865664 7.750735 1.336412 2.513689 1.498731 0.000000 1.479932 5.817451 3.398684 2.345619 4.632024 3.484391 5.730665 5.342194 4.702083 3.284682 4.067225 6.322044 5.970547 6.879313 3.769982 3.943259 4.584357 4.259645 0.000000 2.323721 6.979382 4.422114 3.593644 5.871064 4.577130 6.774200 6.739781 5.893950 4.471124 4.720323 7.335970 7.298904 8.068896 4.927228 4.260115 5.067937 5.131777 1.516238 0.000000 5.420355 2.703157 4.135656 4.360410 2.165408 4.067574 1.110706 2.845294 2.680556 3.477536 4.530852 2.178373 3.397508 2.825534 5.190530 6.057065 6.721214 6.303744 6.617463 7.696239 0.000000 4.282702 3.319229 3.211962 3.588780 2.186367 3.591465 1.106252 3.507605 2.788989 2.719736 3.724511 2.175787 3.960253 3.491095 5.014526 5.179143 6.185415 6.037576 5.598342 6.440996 1.774468 0.000000 4.500065 3.421028 3.380984 3.172782 2.185495 3.454652 3.506845 1.106650 2.780999 2.722158 4.919122 3.962820 2.177663 3.491897 3.659490 5.952363 6.096489 4.969748 4.897971 6.377645 3.852943 4.345969 0.000000 5.532344 2.788395 4.218125 4.160187 2.167660 4.000104 2.845065 1.110288 2.682284 3.480658 5.195401 3.393548 2.177125 2.819695 4.441558 6.489043 6.678384 5.704830 6.267467 7.666962 2.692340 3.854580 1.775579 0.000000 2.662788 3.554621 4.044970 2.680721 3.532901 2.187026 3.832636 4.993396 2.899668 3.239784 1.106728 5.083547 5.995228 6.181199 3.477998 2.173276 3.486157 3.917828 4.099832 4.582088 4.328976 3.146174 5.229035 5.440868 0.000000 3.876538 2.668507 5.206571 3.457742 3.863317 2.173002 4.280450 5.096579 2.595488 4.142433 1.110197 5.763381 6.384989 6.634645 2.973727 2.174832 2.786311 3.191136 5.149624 5.823975 4.364120 3.846392 5.273546 5.213519 1.780177 0.000000 6.188680 5.078165 4.035237 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6.521505 6.684740 5.684556 6.005671 7.518599 2.638374 3.836050 1.784453 0.000000 3.065126 3.511244 4.364253 2.638311 3.644942 2.183286 3.986181 5.117533 2.896607 3.424680 1.105318 5.311217 6.197325 6.388884 3.477268 2.194574 3.507660 3.928737 4.534215 5.302588 4.392056 3.324756 5.347814 5.471480 0.000000 4.146286 2.624297 5.428294 3.420671 3.946001 2.160256 4.448336 5.139444 2.609552 4.253879 1.107456 5.960698 6.488383 6.776683 2.939602 2.182954 2.776489 3.152201 5.406487 6.328360 4.459855 4.081512 5.284656 5.173704 1.788554 0.000000 6.437775 5.095341 4.182076 5.383963 3.534680 5.812592 2.171045 3.984705 4.704472 4.197962 6.360082 1.107488 3.507973 2.192067 7.064415 7.815842 8.726647 8.291674 7.230357 8.419516 2.497668 2.511309 5.034671 4.206079 5.823787 6.486730 0.000000 5.120395 5.088270 2.545092 4.246244 2.874323 5.068086 2.176843 3.393130 4.299427 2.929350 5.821764 1.105531 2.816247 2.177860 6.265302 7.120932 8.048261 7.530024 5.719824 6.861811 3.096696 2.499719 4.221353 4.066358 5.306374 6.234687 1.785566 0.000000 5.112413 5.119580 2.590683 4.179730 2.874927 5.007841 3.391226 2.180172 4.292462 2.925100 6.306109 2.814985 1.105938 2.177273 5.631110 7.440625 7.938355 6.977094 5.098431 6.447153 4.069577 4.214426 2.508092 3.098071 6.222483 6.758247 3.829745 2.635954 0.000000 6.427524 5.148346 4.228416 5.297805 3.536789 5.726467 3.987350 2.171335 4.695179 4.193725 7.083039 3.508731 1.107565 2.193080 6.119368 8.294012 8.559295 7.450188 6.416269 7.859088 4.215921 5.034271 2.510339 2.497617 7.168092 7.303002 4.356634 3.831088 1.785545 0.000000 7.024636 5.932824 4.322721 5.967573 4.034279 6.574790 3.511917 3.510814 5.456531 4.611415 7.597984 2.187374 2.187201 1.106591 7.457905 8.964830 9.610565 8.804895 7.326545 8.623072 3.845609 4.352724 4.354194 3.838135 7.316048 7.823055 2.538373 2.496635 2.496029 2.538796 0.000000 7.002639 4.682199 4.748136 5.721552 3.427430 5.919097 2.835584 2.830953 4.538299 4.545519 6.880771 2.185361 2.184128 1.110432 6.746775 8.335981 8.845684 8.045393 7.494444 8.909055 2.666429 3.844626 3.839801 2.654429 6.735298 6.874187 2.504409 3.094045 3.092942 2.504432 1.782152 0.000000 3.624298 3.320138 4.592870 2.850729 3.543786 2.237198 5.033165 3.657435 2.770732 3.577191 3.544958 6.098920 5.032872 6.148954 1.098594 3.968320 3.530463 2.134518 3.757607 5.054029 5.281121 5.389087 2.942766 3.954694 4.381823 3.871970 7.073708 6.224602 5.142260 5.451031 7.093329 6.410519 0.000000 2.562152 5.037204 5.214680 3.094344 5.136289 2.819831 6.011997 6.310926 4.312124 4.429004 2.172317 7.214071 7.460646 8.071730 3.121415 1.104754 2.180974 2.892197 3.603950 3.879771 6.523872 5.554427 6.093103 6.813825 2.526905 3.089628 7.928255 7.011108 7.273048 8.309492 8.959807 8.542285 4.108628 0.000000 4.126420 5.062233 6.409568 4.277665 5.810621 3.529130 6.404880 7.087725 4.714331 5.480945 2.180045 7.774731 8.340226 8.740569 3.939566 1.106127 2.187071 3.476793 5.327289 5.643088 6.686232 5.816079 7.036281 7.366928 2.507518 2.529864 8.320429 7.750813 8.337342 9.210601 9.700833 9.040911 5.036062 1.784883 0.000000 4.547541 5.674771 7.118618 4.803294 6.536575 3.981556 7.602251 7.393525 5.346573 6.166116 3.499749 8.938981 8.762057 9.554450 3.339129 2.192928 1.107607 2.156840 5.117958 5.387175 7.864815 7.337321 6.962811 7.664112 4.354522 3.829586 9.702025 8.918755 8.734473 9.421386 10.531911 9.849713 4.227609 2.457566 2.598785 0.000000 5.069956 4.568633 7.186607 4.845314 6.014405 3.603721 6.909191 6.883902 4.597771 6.054671 2.914528 8.374358 8.353116 8.983783 3.147077 2.192750 1.111200 2.150263 5.916081 6.519909 6.942021 6.669708 6.622461 6.922996 3.888870 2.713190 9.037062 8.560677 8.538786 9.003535 10.034246 9.098217 4.089792 3.092177 2.452768 1.769798 0.000000 4.673471 4.765777 6.605693 4.447908 5.680637 3.527048 7.019851 6.035762 4.533000 5.585041 3.974027 8.266973 7.455634 8.488658 2.118610 3.521745 2.245209 1.099220 4.849496 5.623431 7.177936 7.128892 5.376328 6.195950 5.027872 4.160761 9.161070 8.376222 7.545573 7.878972 9.468765 8.690875 2.440880 3.808153 4.390084 2.494196 2.684770 0.000000 2.123768 5.962981 2.541153 2.653714 4.243087 3.977882 5.389766 4.678692 4.745196 2.834904 5.006771 5.709031 5.044512 6.055616 4.245257 5.272676 5.801301 5.110579 1.104307 2.194759 6.314345 5.473969 4.218616 5.703873 5.033416 5.977804 6.704462 5.078013 4.286361 5.718159 6.552365 6.925368 4.154831 4.547597 6.201054 6.141353 6.795351 5.650104 0.000000 2.131075 5.567797 3.808318 2.656202 4.570950 3.396586 5.961102 4.968486 4.502466 3.486940 4.417927 6.646115 5.776698 6.926182 3.059283 4.343870 4.460358 3.634899 1.106690 2.199531 6.686479 6.059997 4.272520 5.796397 4.815988 5.326663 7.668642 6.251897 5.280689 6.348131 7.609947 7.607496 3.001797 3.687053 5.367089 4.674525 5.485695 4.000390 1.815653 0.000000 3.390160 7.915498 4.985405 4.559048 6.604371 5.588087 7.763936 7.102380 6.766662 5.203583 6.242024 8.188323 7.564803 8.604421 5.478398 5.853318 6.208328 5.786943 2.164631 1.105121 8.663097 7.680550 6.501594 8.061436 6.356557 7.291965 9.137248 7.506136 6.793579 8.163640 9.078200 9.465664 5.548651 4.863896 6.638662 6.087676 7.315959 6.100153 2.549434 2.556298 0.000000 2.665016 7.211103 5.139331 4.005669 6.324835 4.742350 7.425649 7.121006 6.148990 5.020497 5.016805 8.138212 7.859566 8.769191 4.690788 4.345289 4.794006 4.731925 2.182310 1.103968 8.241764 7.164335 6.618271 7.964848 5.160592 6.069119 9.019329 7.568682 7.256383 8.584596 9.401511 9.529664 5.097728 3.292086 5.013015 4.589193 5.896940 5.182305 3.112666 2.542999 1.791398 0.000000 2.651644 7.504382 4.285771 3.993186 6.081988 5.159074 6.968577 6.910455 6.314453 4.584995 5.528373 7.389934 7.331046 8.094308 5.518173 5.258928 6.042530 5.920178 2.174006 1.103198 7.933757 6.671079 6.570259 7.884435 5.354430 6.632623 8.213676 6.632887 6.564024 8.121517 8.565667 8.987376 5.831637 4.220821 5.884386 6.057924 7.111947 6.518255 2.527323 3.110691 1.789718 1.793062 0.000000 0.5352253 0.2615822 0.2072994 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= 241 241 241 241 241 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12616 LenP2D= 40555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.23D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.194618282722 -902.074369843957 0.120248438765 -902.508766702484 -0.434396858527 -902.572813537189 -0.064046834705 -902.674862767894 -0.102049230705 -902.677163557669 -0.002300789775 -902.677902279306 -0.000738721637 -902.677996729938 -0.000094450632 -902.678004407787 -0.000007677849 -902.678226718200 -0.000222310413 -902.678227119666 -0.000000401466 -902.678227199461 -0.000000079795 -902.678227438885 -0.000000239424 -902.678227469520 -0.000000030635 -902.678227472570 -0.000000003050 -902.678227472710 -0.000000000140 -902.678227472726 -0.000000000016 -902.678227472739 -0.000000000013 -902.678227473 18 8.990823989252e+02 -5.537439308000e+03 2.019410068228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.15200811e-01 1.64723185e-01 3.12270226e-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 8 8 8 7 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 0.011782504 0.018375164 -0.003754274 -0.007018790 -0.077132144 0.002798186 -0.031021466 0.069944483 -0.018996409 -0.030865704 -0.030609693 -0.009822345 0.011552281 -0.000011949 -0.002988694 -0.007582442 -0.002388812 0.007563526 -0.005970014 -0.005050505 -0.007977602 -0.004570771 -0.003978416 0.010628534 0.005963058 0.083000719 -0.002304717 0.039166590 -0.070101595 0.026704999 0.001049575 -0.000264434 -0.008538085 -0.002878044 0.007170237 -0.007405795 -0.002490350 0.007062666 0.005411081 -0.006695267 0.003160282 -0.000199169 -0.012314706 0.002572599 -0.001124623 0.006769985 0.006616220 -0.003833471 0.007679901 -0.002553142 -0.007195836 0.018714934 -0.006379134 0.004410153 0.003008355 0.005067940 -0.008433290 0.004414561 0.009384274 0.000417703 0.000892784 0.001096867 0.001625521 0.001241107 0.000300695 -0.000520293 0.001133240 0.000284381 0.000331561 0.000271634 0.000203345 -0.001797517 -0.001175751 0.000475702 0.001345032 -0.000297201 0.001302365 0.002902461 -0.000489948 -0.001928723 -0.001195220 -0.001347236 -0.004089075 0.001359608 -0.001125497 -0.002628840 -0.000510464 -0.000121372 -0.001292954 0.001589977 -0.000327535 0.000717697 -0.000045028 0.000371116 -0.002810397 0.000515414 -0.001277980 0.000039461 0.006030508 -0.000422765 -0.005773137 -0.000416209 0.000380319 -0.001552751 -0.001024408 -0.000230545 -0.000634789 0.000761463 0.000740639 -0.000012993 -0.000268560 -0.000923250 -0.000460786 0.006821094 0.000178928 0.001542381 0.000955488 0.001336413 -0.000083003 0.003084932 0.002339400 0.004525177 0.003154324 0.003762813 -0.003748102 0.000399258 -0.003603504 0.000642718 -0.000458814 0.083000719 0.015489571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.699222923131 -902.699235970145 -0.000013047014 -902.699235665333 0.000000304812 -902.699236072063 -0.000000406730 -902.699236091185 -0.000000019122 -902.699236094147 -0.000000002962 -902.699236094937 -0.000000000791 -902.699236094911 0.000000000026 -902.699236094903 0.000000000008 -902.699236095 9 8.982061795007e+02 -5.491469042175e+03 1.996970296426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13260 0.85904 0.96379 0.96386 1.15218 1.03382 1.15112 0.35469 0.23261 0.37278 1.13254 0.85909 0.98160 0.84814 1.33658 1.07346 0.95687 0.41158 0.19858 0.34321 1.13251 0.85917 0.97169 0.86000 1.25806 1.07616 1.04537 0.41629 0.25393 0.38380 1.15938 0.83079 0.83465 0.74066 0.91039 0.90044 1.18804 0.08897 0.10215 0.41467 1.17429 0.81381 0.71663 0.61484 0.88035 0.85017 0.87794 -0.02992 -0.05492 0.02319 1.17438 0.81377 0.73185 0.59002 0.90491 0.75497 0.90431 -0.05702 -0.08089 0.01279 1.17431 0.81413 0.72269 0.66314 0.86366 0.91273 0.87547 0.09570 0.18513 0.15091 1.17431 0.81411 0.72318 0.66136 0.87819 0.92317 0.84705 0.11423 0.19169 0.12515 1.17467 0.81358 0.78666 0.44453 0.92377 0.87114 0.64585 0.07509 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4710 0.0832 1.4374 2.8599 -107.7666 -129.0488 -115.7225 2.8095 1.0380 6.8300 9.7460 -11.5362 1.7902 2.8095 1.0380 6.8300 17.9384 39.7551 5.4250 32.4682 -14.3665 6.7199 1.1154 -5.3859 4.1168 1.5297 -4652.8301 -2033.7022 -733.0145 -29.2592 39.6925 58.9611 41.5562 29.0557 -4.6625 -1099.0383 -906.9565 -460.5170 6.4992 6.0233 -3.2664 0 -902.6992361 5.774E-9 1.947E-5 7.2459302,-8.5768634,1.3309332,2.0887805,0.7717116,5.0779394 C01 [X(C16H23N1O3)] 0.9721603 0.0327199 0.565532 @ -0.000054375 -0.000034842 0.000027337 0.000010051 0.000078856 -0.000004776 -0.000009279 0.000008986 0.000009130 0.000035807 0.000002951 0.000008041 -0.000065150 -0.000008607 -0.000039254 -0.000000217 0.000072265 -0.000009980 0.000044789 0.000022573 0.000047558 0.000017878 -0.000004211 -0.000000854 -0.000014562 -0.000117717 -0.000003213 0.000033778 0.000009876 -0.000019832 0.000018903 -0.000008977 -0.000014576 -0.000010340 0.000007522 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-0.000002217 -0.000001844 0.000002415 -0.000001148 0.000002061 0.000008177 -0.000010232 0.000007656 0.000003994 -0.000005512 -0.000002669 0.000003459 -0.000001648 0.000005940 254.17609999999985 AuxInfo=1/0/N:20,19,14,17,12,13,18,16,7,8,15,11,9,10,5,6,4,2,3,1/E:(5,6)(9,10)/CRV:7.3,11.3,13.3,14.3,18.1,19.1/rA:43OO1O1NCCCCC3C3CCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s2s5s6;s3s4s5;s6;s7;s8;s12s13;s6;s11;s16;s15s17;s1;s19;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000272411 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,19,14,17,12,13,18,16,7,8,15,11,9,10,5,6,4,2,3,1/E:(5,6)(9,10)/CRV:7.3,11.3,13.3,14.3,18.1,19.1/rA:43OO1O1NCCCCC3C3CCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s2s5s6;s3s4s5;s6;s7;s8;s12s13;s6;s11;s16;s15s17;s1;s19;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19033.inp" -scrdir="/scratch/" chk=000272411-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 000272411 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000027 0.007546 0.002096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.934512e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1693.5933460652 246 572 246 75 75 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 43 43 43 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 0 254.17609999999985 AuxInfo=1/0/N:20,19,14,17,12,13,18,16,7,8,15,11,9,10,5,6,4,2,3,1/E:(5,6)(9,10)/CRV:7.3,11.3,13.3,14.3,18.1,19.1/rA:43OO1O1NCCCCC3C3CCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s2s5s6;s3s4s5;s6;s7;s8;s12s13;s6;s11;s16;s15s17;s1;s19;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.865085 0.000000 2.886127 4.843450 0.000000 1.433657 3.537417 2.357419 0.000000 3.742115 2.475741 2.523927 2.362014 0.000000 2.522138 2.480020 3.674417 1.491855 2.560161 0.000000 4.766192 3.053824 3.168696 3.521338 1.566356 3.693749 0.000000 4.762742 3.102515 3.209705 3.447395 1.569474 3.615387 2.564913 0.000000 3.702640 1.250827 3.659383 2.324202 1.534465 1.562051 2.541693 2.530703 0.000000 2.469821 3.636373 1.264308 1.390987 1.543399 2.476627 2.578145 2.578257 2.421071 0.000000 3.081468 3.058465 4.668614 2.551349 3.660188 1.558135 4.327960 4.946318 2.553702 3.572001 0.000000 5.568862 4.483782 3.226349 4.475093 2.590146 4.991067 1.544585 2.984624 3.926657 3.217609 5.738307 0.000000 5.562464 4.518359 3.262093 4.414950 2.591547 4.932579 2.985634 1.545185 3.919793 3.214721 6.213075 2.543689 0.000000 6.297525 4.827444 3.815260 5.125965 3.027541 5.585974 2.554223 2.552454 4.390933 3.832316 6.606320 1.546165 1.546093 0.000000 3.158929 3.105559 4.630764 2.489985 3.587692 1.524320 4.939347 4.132080 2.536986 3.524155 2.552980 6.163833 5.542369 6.474246 0.000000 3.270980 4.405039 5.601374 3.351308 5.007600 2.577858 5.809595 6.189675 3.921128 4.631676 1.544414 7.157298 7.464990 8.001881 2.880496 0.000000 4.109206 4.585485 6.430082 4.074245 5.585001 3.044323 6.604596 6.475869 4.316213 5.378954 2.541557 7.988002 7.881580 8.604231 2.535646 1.544653 0.000000 3.842098 4.024672 5.825651 3.557614 4.883455 2.541316 6.141908 5.471687 3.690578 4.757054 2.880100 7.437487 6.897946 7.809901 1.358078 2.530489 1.515318 0.000000 1.506260 5.787608 3.203747 2.420636 4.470985 3.531428 5.682367 5.079706 4.615240 3.128857 4.392454 6.258219 5.717207 6.711917 3.651134 4.399377 4.873914 4.300955 0.000000 2.411428 7.124766 4.376229 3.709436 5.887230 4.734296 6.976495 6.585906 5.972622 4.474567 5.253045 7.512168 7.149611 8.076640 4.812552 4.889579 5.420791 5.142695 1.525458 0.000000 5.589260 2.693052 4.216076 4.260708 2.163873 4.073906 1.108336 2.828236 2.670613 3.492866 4.609978 2.189463 3.394674 2.835828 5.202684 6.144834 6.806463 6.343855 6.534252 7.869133 0.000000 4.526498 3.371698 3.318298 3.460565 2.200341 3.647614 1.107251 3.526123 2.815066 2.752628 3.908785 2.189257 3.988284 3.514631 5.075268 5.363933 6.366219 6.152783 5.652217 6.793915 1.783762 0.000000 4.522194 3.443570 3.389030 3.332696 2.205094 3.510433 3.527235 1.108030 2.796527 2.755678 5.003886 3.990504 2.191372 3.514853 3.642539 6.044011 6.134883 4.957214 4.573893 6.096154 3.835886 4.370754 0.000000 5.590310 2.755221 4.248322 4.202210 2.168263 4.006674 2.827137 1.108542 2.665192 3.495081 5.216365 3.388082 2.187890 2.828040 4.426265 6.521506 6.684739 5.684557 6.005671 7.518599 2.638373 3.836050 1.784453 0.000000 3.065126 3.511244 4.364253 2.638312 3.644941 2.183286 3.986180 5.117533 2.896608 3.424680 1.105317 5.311216 6.197325 6.388884 3.477268 2.194574 3.507660 3.928738 4.534215 5.302589 4.392055 3.324755 5.347814 5.471480 0.000000 4.146286 2.624297 5.428294 3.420671 3.946000 2.160257 4.448335 5.139445 2.609552 4.253879 1.107457 5.960697 6.488383 6.776683 2.939602 2.182955 2.776489 3.152202 5.406487 6.328361 4.459855 4.081512 5.284656 5.173704 1.788553 0.000000 6.437775 5.095341 4.182077 5.383963 3.534680 5.812592 2.171045 3.984705 4.704473 4.197962 6.360083 1.107488 3.507974 2.192067 7.064414 7.815842 8.726647 8.291675 7.230357 8.419517 2.497668 2.511310 5.034671 4.206079 5.823787 6.486730 0.000000 5.120395 5.088270 2.545092 4.246243 2.874323 5.068086 2.176843 3.393129 4.299427 2.929350 5.821764 1.105531 2.816247 2.177860 6.265302 7.120932 8.048260 7.530024 5.719824 6.861811 3.096696 2.499719 4.221353 4.066358 5.306374 6.234687 1.785566 0.000000 5.112413 5.119580 2.590683 4.179730 2.874927 5.007841 3.391227 2.180172 4.292462 2.925099 6.306109 2.814985 1.105939 2.177273 5.631110 7.440626 7.938355 6.977095 5.098431 6.447153 4.069577 4.214426 2.508093 3.098072 6.222483 6.758247 3.829745 2.635953 0.000000 6.427524 5.148345 4.228416 5.297804 3.536789 5.726466 3.987350 2.171334 4.695178 4.193725 7.083039 3.508731 1.107565 2.193080 6.119367 8.294012 8.559294 7.450188 6.416268 7.859088 4.215920 5.034271 2.510339 2.497617 7.168092 7.303001 4.356634 3.831088 1.785546 0.000000 7.024637 5.932824 4.322722 5.967573 4.034279 6.574790 3.511918 3.510814 5.456532 4.611415 7.597985 2.187374 2.187201 1.106591 7.457905 8.964830 9.610565 8.804896 7.326545 8.623072 3.845609 4.352725 4.354195 3.838135 7.316048 7.823055 2.538372 2.496636 2.496030 2.538797 0.000000 7.002639 4.682199 4.748136 5.721552 3.427430 5.919097 2.835584 2.830953 4.538299 4.545519 6.880772 2.185361 2.184128 1.110432 6.746775 8.335981 8.845684 8.045393 7.494444 8.909055 2.666429 3.844627 3.839801 2.654429 6.735298 6.874187 2.504409 3.094045 3.092942 2.504432 1.782151 0.000000 3.624298 3.320137 4.592870 2.850729 3.543786 2.237198 5.033164 3.657436 2.770732 3.577191 3.544959 6.098920 5.032873 6.148954 1.098594 3.968320 3.530463 2.134518 3.757606 5.054029 5.281121 5.389087 2.942766 3.954695 4.381823 3.871970 7.073709 6.224602 5.142260 5.451031 7.093330 6.410520 0.000000 2.562152 5.037204 5.214680 3.094345 5.136288 2.819831 6.011997 6.310926 4.312124 4.429004 2.172316 7.214071 7.460647 8.071730 3.121415 1.104754 2.180974 2.892197 3.603950 3.879771 6.523872 5.554426 6.093102 6.813825 2.526905 3.089628 7.928255 7.011108 7.273048 8.309492 8.959808 8.542285 4.108627 0.000000 4.126419 5.062233 6.409567 4.277665 5.810621 3.529130 6.404879 7.087725 4.714332 5.480945 2.180045 7.774730 8.340226 8.740569 3.939566 1.106126 2.187071 3.476793 5.327288 5.643088 6.686232 5.816079 7.036280 7.366928 2.507518 2.529864 8.320430 7.750813 8.337342 9.210600 9.700833 9.040911 5.036061 1.784883 0.000000 4.547541 5.674771 7.118617 4.803294 6.536574 3.981556 7.602250 7.393525 5.346573 6.166116 3.499749 8.938980 8.762057 9.554450 3.339129 2.192928 1.107607 2.156840 5.117957 5.387175 7.864814 7.337320 6.962810 7.664112 4.354521 3.829586 9.702024 8.918755 8.734473 9.421385 10.531911 9.849712 4.227609 2.457565 2.598784 0.000000 5.069956 4.568633 7.186607 4.845315 6.014405 3.603721 6.909190 6.883903 4.597771 6.054672 2.914528 8.374358 8.353117 8.983784 3.147078 2.192750 1.111201 2.150263 5.916081 6.519910 6.942022 6.669708 6.622461 6.922997 3.888871 2.713191 9.037063 8.560677 8.538786 9.003534 10.034247 9.098217 4.089792 3.092177 2.452768 1.769798 0.000000 4.673470 4.765777 6.605693 4.447907 5.680636 3.527048 7.019850 6.035762 4.533000 5.585040 3.974027 8.266972 7.455634 8.488658 2.118610 3.521744 2.245208 1.099219 4.849495 5.623430 7.177936 7.128892 5.376327 6.195950 5.027872 4.160761 9.161070 8.376221 7.545573 7.878971 9.468766 8.690875 2.440879 3.808152 4.390083 2.494195 2.684770 0.000000 2.123768 5.962981 2.541152 2.653714 4.243086 3.977882 5.389766 4.678692 4.745196 2.834904 5.006771 5.709031 5.044512 6.055616 4.245257 5.272677 5.801301 5.110579 1.104307 2.194759 6.314345 5.473968 4.218616 5.703874 5.033417 5.977804 6.704462 5.078013 4.286361 5.718159 6.552365 6.925368 4.154830 4.547597 6.201053 6.141352 6.795351 5.650103 0.000000 2.131075 5.567797 3.808318 2.656202 4.570950 3.396586 5.961102 4.968486 4.502466 3.486940 4.417927 6.646115 5.776698 6.926182 3.059284 4.343871 4.460358 3.634900 1.106689 2.199531 6.686479 6.059997 4.272520 5.796398 4.815989 5.326663 7.668642 6.251897 5.280689 6.348131 7.609948 7.607496 3.001797 3.687053 5.367088 4.674524 5.485695 4.000389 1.815653 0.000000 3.390160 7.915498 4.985404 4.559047 6.604370 5.588087 7.763936 7.102381 6.766662 5.203583 6.242023 8.188323 7.564803 8.604420 5.478398 5.853318 6.208327 5.786943 2.164631 1.105121 8.663097 7.680549 6.501594 8.061436 6.356558 7.291965 9.137248 7.506136 6.793579 8.163640 9.078200 9.465664 5.548650 4.863896 6.638662 6.087676 7.315959 6.100152 2.549433 2.556298 0.000000 2.665016 7.211102 5.139330 4.005669 6.324834 4.742350 7.425648 7.121006 6.148990 5.020497 5.016804 8.138212 7.859566 8.769190 4.690789 4.345290 4.794006 4.731925 2.182310 1.103967 8.241764 7.164335 6.618271 7.964848 5.160592 6.069119 9.019329 7.568681 7.256383 8.584596 9.401511 9.529664 5.097727 3.292087 5.013014 4.589193 5.896941 5.182304 3.112666 2.542999 1.791398 0.000000 2.651644 7.504382 4.285770 3.993185 6.081987 5.159074 6.968576 6.910455 6.314453 4.584994 5.528372 7.389934 7.331046 8.094308 5.518174 5.258928 6.042531 5.920178 2.174007 1.103199 7.933757 6.671079 6.570259 7.884435 5.354430 6.632623 8.213676 6.632887 6.564024 8.121517 8.565667 8.987376 5.831637 4.220821 5.884386 6.057924 7.111947 6.518255 2.527323 3.110691 1.789719 1.793062 0.000000 C16H23NO3 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 0 254.17609999999985 AuxInfo=1/0/N:20,19,14,17,12,13,18,16,7,8,15,11,9,10,5,6,4,2,3,1/E:(5,6)(9,10)/CRV:7.3,11.3,13.3,14.3,18.1,19.1/rA:43OO1O1NCCCCC3C3CCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s2s5s6;s3s4s5;s6;s7;s8;s12s13;s6;s11;s16;s15s17;s1;s19;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5352254 0.2615822 0.2072994 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= 13861 NPrTT= 69867 LenC2= 12616 LenP2D= 40555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.23D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.202939462570 -901.877571943834 0.325367518737 -902.508146673352 -0.630574729519 -902.624664207520 -0.116517534168 -902.676730244447 -0.052066036927 -902.697008271748 -0.020278027300 -902.698787640987 -0.001779369240 -902.698948703732 -0.000161062745 -902.698963256690 -0.000014552958 -902.698965218917 -0.000001962227 -902.699226508015 -0.000261289098 -902.699227031330 -0.000000523315 -902.699226749519 0.000000281811 -902.699227426319 -0.000000676800 -902.699227466192 -0.000000039873 -902.699227467444 -0.000000001251 -902.699227467722 -0.000000000278 -902.699227467752 -0.000000000030 -902.699227467791 -0.000000000040 -902.699227468 19 8.982062341989e+02 -5.491469125635e+03 1.996970317903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064825. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.95D+02 7.01D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.11D+02 2.05D+00. 129 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.91D-01 4.36D-02. 129 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.56D-04 8.57D-04. 72 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.61D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.00D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 9.81D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.21D-15 Solved reduced A of dimension 595 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.253 -8.881 173.159 3.010 0.404 146.548 362.951 -29.225 318.908 6.288 -8.220 246.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4494.600S 2018-03-14T16:35:22.000+01:00 -18.81069 -18.77540 -18.73709 -14.07314 -10.00108 -9.99996 -9.96977 -9.94758 -9.93329 -9.91555 -9.91235 -9.90602 -9.90597 -9.90555 -9.90198 -9.89718 -9.89430 -9.88681 -9.88543 -9.88380 -1.00103 -0.97237 -0.93497 -0.83981 -0.76618 -0.75368 -0.70324 -0.68865 -0.68275 -0.67171 -0.67103 -0.60048 -0.58665 -0.56169 -0.55670 -0.54940 -0.52170 -0.50437 -0.49823 -0.47767 -0.45587 -0.44367 -0.42942 -0.42278 -0.41686 -0.41004 -0.39379 -0.39204 -0.38414 -0.38306 -0.37377 -0.36312 -0.36021 -0.35587 -0.35416 -0.35064 -0.34307 -0.33888 -0.33198 -0.32773 -0.32317 -0.31742 -0.30969 -0.30057 -0.29836 -0.29569 -0.28391 -0.27729 -0.27479 -0.26211 -0.24437 -0.23744 -0.21555 -0.20327 -0.19714 -0.08579 -0.03605 -0.02304 0.00731 0.07429 0.07907 0.08688 0.09335 0.09705 0.10420 0.10724 0.10826 0.11191 0.11462 0.11797 0.12205 0.12731 0.13974 0.14617 0.14691 0.15382 0.15933 0.16412 0.16658 0.17198 0.17295 0.17815 0.18038 0.18406 0.18871 0.18920 0.19228 0.19413 0.19616 0.19998 0.20267 0.20529 0.21068 0.22118 0.22237 0.22776 0.23959 0.25217 0.25633 0.26609 0.27025 0.27100 0.27685 0.27968 0.28494 0.29375 0.29763 0.30839 0.31089 0.31627 0.32589 0.32720 0.34013 0.34666 0.34818 0.35062 0.35660 0.36479 0.37317 0.37827 0.38370 0.39386 0.40256 0.41254 0.42315 0.43012 0.43900 0.44279 0.45782 0.46004 0.46433 0.47676 0.47844 0.49271 0.49801 0.51071 0.51164 0.52367 0.52616 0.53879 0.54961 0.55954 0.57529 0.61312 0.62063 0.62749 0.65953 0.66650 0.68182 0.70143 0.71699 0.72878 0.76839 0.77495 0.80427 0.82248 0.83574 0.85061 0.85966 0.86543 0.87263 0.88636 0.89504 0.90732 0.90976 0.93905 0.95986 0.97215 0.98344 0.99184 0.99472 1.00586 1.01217 1.03035 1.03668 1.04122 1.04848 1.07606 1.08266 1.08465 1.11260 1.12476 1.12997 1.13332 1.13940 1.14764 1.17099 1.17870 1.18987 1.19584 1.20449 1.22201 1.23860 1.24475 1.26499 1.29978 1.31925 1.37741 1.40854 1.42297 1.47636 1.48220 1.53760 1.73541 1.75067 1.79179 22.38395 22.45782 22.50743 22.51026 22.55281 22.57265 22.61019 22.62202 22.63529 22.64452 22.65872 22.67847 22.69150 22.69562 22.71834 22.72450 31.49302 41.52197 41.55503 41.59617 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 O O O N 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 -0.216485 -0.141646 -0.256976 -0.170135 0.133792 0.250894 -0.457957 -0.452443 0.011902 0.112292 -0.471629 -0.415146 -0.411072 -0.394205 -0.216090 -0.441661 -0.443182 -0.180246 -0.232139 -0.684221 0.232957 0.209189 0.198837 0.231321 0.225050 0.237182 0.195173 0.250252 0.243402 0.195483 0.206607 0.186655 0.227617 0.240406 0.210923 0.218403 0.223199 0.204454 0.248356 0.211870 0.214504 0.223859 0.240652 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 O O O N C C C C C C C C C C C C C C C C -0.216485 -0.141646 -0.256976 -0.170135 0.133792 0.250894 -0.015810 -0.022286 0.011902 0.112292 -0.009397 0.030279 0.027813 -0.000942 0.011527 0.009668 -0.001580 0.024208 0.228087 -0.005206 0.00000 9.66089221e-01 2.86516602e-02 5.76057384e-01 2.33252773e+02 -8.88129294e+00 1.73158902e+02 3.01046393e+00 4.03672777e-01 1.46547766e+02 -15.5384 -0.0001 0.0002 0.0006 2.5413 10.7840 19.5179 42.8198 48.8007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9554 42.7890 48.7945 62.2120 72.4728 89.7297 111.6867 139.4161 153.2954 192.1477 213.6386 221.4026 227.4090 238.1889 247.9384 267.1807 282.9968 293.5273 307.3642 321.8623 350.1572 411.2254 426.5724 430.6569 455.9511 465.8899 495.3881 545.4946 573.3186 598.2944 661.5761 691.1246 697.1853 729.3009 766.8577 782.5151 786.9479 808.0899 821.9539 826.7798 844.4940 860.2257 871.1716 904.5615 912.1078 932.5311 939.7583 951.6080 963.1016 977.6464 982.7994 1015.2183 1022.0169 1049.5852 1053.9971 1068.8946 1086.5996 1101.1958 1102.1807 1110.3105 1125.9393 1132.9841 1142.2584 1161.2119 1171.0286 1174.5144 1183.0714 1218.2635 1238.9317 1242.2855 1260.9457 1263.9298 1266.5252 1270.8959 1298.5951 1315.1066 1330.0399 1337.4812 1340.3540 1342.1359 1344.6914 1350.7104 1357.1854 1359.5254 1381.8602 1395.2271 1449.8152 1457.1883 1459.0993 1459.2355 1459.9077 1461.8078 1468.9918 1473.4840 1474.0838 1481.3799 1487.9158 1610.9113 1660.9385 1670.2507 2957.3926 2963.0737 2971.1193 2976.4548 2989.2605 2990.8054 2991.9730 2994.2796 2997.0948 3001.7719 3017.7829 3028.8705 3032.5694 3036.2230 3053.5618 3055.7442 3062.1599 3067.3828 3070.2104 3092.5013 3093.4544 3106.4834 3124.1945 4.8352 3.1704 4.6284 2.9936 3.5848 2.0853 3.1943 3.7556 4.0995 3.4125 1.8044 3.6522 1.9505 2.1474 2.5821 2.3218 4.7363 4.2419 3.7175 4.5994 1.8343 3.2631 3.3923 3.1996 2.9637 3.8576 2.0532 4.4535 5.4036 4.3947 1.9863 7.2175 4.2871 2.0278 2.7569 3.4131 1.5151 3.0109 1.6597 1.2827 2.4209 2.9401 1.7602 2.6923 2.6729 2.2297 1.4730 2.2646 2.3346 1.3277 2.9968 2.9666 3.4074 2.2571 2.0624 2.6145 1.7518 1.7521 1.6857 2.4294 1.6833 1.8180 1.5280 2.8594 2.2843 1.8584 1.6749 1.7097 1.4222 1.1914 2.3575 1.3514 1.3657 1.2041 2.0818 1.2946 1.3319 1.3516 1.4147 1.5536 1.4102 1.4118 1.3064 1.4088 1.5220 1.2519 1.0894 1.0808 1.0428 1.0836 1.0839 1.0887 1.0856 1.0865 1.0955 1.0555 1.0836 10.4941 7.9131 9.9127 1.0647 1.0636 1.0587 1.0593 1.0622 1.0604 1.0636 1.0466 1.0472 1.0660 1.0904 1.1026 1.0967 1.1022 1.1023 1.1013 1.1015 1.1062 1.1028 1.0836 1.0986 1.1025 1.0989 0.0009 0.0034 0.0065 0.0068 0.0111 0.0099 0.0235 0.0430 0.0568 0.0742 0.0485 0.1055 0.0594 0.0718 0.0935 0.0977 0.2235 0.2153 0.2069 0.2807 0.1325 0.3251 0.3637 0.3496 0.3630 0.4933 0.2969 0.7808 1.0465 0.9268 0.5122 2.0312 1.2278 0.6354 0.9552 1.2314 0.5528 1.1584 0.6607 0.5166 1.0172 1.2819 0.7871 1.2979 1.3101 1.1424 0.7665 1.2083 1.2759 0.7477 1.7055 1.8015 2.0970 1.4650 1.3499 1.7600 1.2186 1.2518 1.2065 1.7645 1.2573 1.3749 1.1746 2.2717 1.8456 1.5104 1.3812 1.4950 1.2862 1.0833 2.2085 1.2720 1.2907 1.1458 2.0684 1.3192 1.3882 1.4245 1.4975 1.6488 1.5023 1.5176 1.4178 1.5342 1.7124 1.4358 1.3492 1.3521 1.3081 1.3595 1.3611 1.3706 1.3802 1.3898 1.4026 1.3647 1.4135 16.0449 12.8618 16.2932 5.4863 5.5020 5.5064 5.5292 5.5923 5.5886 5.6098 5.5286 5.5424 5.6591 5.8505 5.9596 5.9425 5.9866 6.0555 6.0591 6.0856 6.1324 6.1247 6.1057 6.1940 6.2684 6.3196 1.8182 0.6856 1.0384 0.0251 1.8400 1.9584 0.4854 0.0125 1.8789 5.9919 0.9433 1.0444 0.4541 1.2602 2.5368 0.2384 8.2863 6.0228 5.1100 1.1274 0.8454 3.3046 3.4987 0.3697 1.9682 5.7734 6.1447 6.6927 9.0124 6.8274 17.4867 2.6281 3.6941 10.3080 9.1118 13.6967 0.2211 7.0912 8.6850 3.8225 1.5839 3.7781 16.4748 3.4305 38.3419 16.8659 9.7233 8.1438 45.5148 3.5706 25.6132 67.9747 12.5209 1.8352 0.8022 1.1332 3.3279 1.4164 1.0167 8.8840 14.0127 21.0966 1.7453 3.4775 64.5665 35.1963 7.3597 0.6329 30.0595 1.3165 44.9335 2.6060 1.4061 2.6046 76.2183 0.0644 0.9706 1.3892 0.1055 3.7713 1.2691 0.4786 6.7492 1.5542 3.2964 30.0921 12.8230 2.1480 15.1467 7.4671 14.2821 6.1561 36.2493 18.7736 5.4256 4.1832 9.9271 325.4582 25.4014 55.0795 34.5157 41.1940 17.2328 17.6175 54.0846 7.3594 45.0156 24.9750 23.7169 28.8440 45.2939 33.6497 64.9384 12.5020 7.7843 20.1809 55.0738 6.8519 27.4967 4.9307 27.3216 32.5279 34.6314 8 8 8 7 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 0.00 0.00 0.05 0.00 0.04 0.26 0.01 0.02 0.08 0.00 0.01 0.07 0.00 0.02 0.06 0.00 0.00 0.05 0.09 -0.02 -0.01 -0.10 0.03 0.00 0.00 0.02 0.14 0.00 0.01 0.07 -0.10 -0.01 -0.01 0.08 -0.04 -0.12 -0.12 0.00 -0.11 -0.02 -0.05 -0.17 0.09 0.00 -0.01 -0.09 -0.01 -0.13 0.01 0.01 -0.18 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