Gaussian 09 GINC-KIMIK2030 CBGUSER 000201007 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.19929999999988 0 1 AuxInfo=1/0/N:19,8,14,17,18,6,7,12,13,15,16,3,4,10,11,5,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,17.3/rA:46NCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s2;s1;s1;s10;s11;s12s13;s9;s9;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32669.inp" -scrdir="/scratch/" chk=000201007.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 000201007 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 5 10 11 3 4 5 9 6 20 21 7 22 23 24 25 8 26 27 8 28 29 30 31 15 16 12 32 33 13 34 35 14 36 37 14 38 39 40 41 17 42 18 43 19 44 19 45 46 1.4978 1.4901 1.4953 1.5489 1.5554 1.5622 1.5314 1.5331 1.11 1.1068 1.5332 1.1082 1.1063 1.1095 1.111 1.5333 1.1063 1.107 1.5334 1.1072 1.1063 1.1052 1.107 1.405 1.405 1.5443 1.1124 1.1121 1.5435 1.1098 1.1138 1.5355 1.1055 1.105 1.5323 1.1045 1.107 1.1071 1.1058 1.3968 1.0912 1.3975 1.0893 1.398 1.0883 1.3973 1.0881 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 3 3 3 4 4 5 2 2 2 6 6 20 2 2 2 7 7 22 1 1 1 2 2 24 3 3 3 8 8 26 4 4 4 8 8 28 6 6 6 7 7 30 2 2 15 1 1 1 12 12 32 1 1 1 13 13 34 10 10 10 14 14 36 11 11 11 14 14 38 12 12 12 13 13 40 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 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 17 17 17 18 18 18 19 19 19 10 11 11 4 5 9 5 9 9 6 20 21 20 21 21 7 22 23 22 23 23 2 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 15 16 16 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 14 38 39 38 39 39 13 40 41 40 41 41 17 42 42 18 43 43 19 44 44 19 45 45 18 46 46 112.5244 112.8736 110.9492 108.4399 111.5096 110.68 108.8182 109.4993 107.8621 113.3745 109.1598 108.9352 109.1199 109.4722 106.5528 113.4243 108.3652 110.2368 109.2131 109.3277 105.9973 110.1786 112.3406 111.092 108.8418 108.3888 105.83 111.6089 109.4546 109.8223 109.9451 109.9263 105.9239 111.3743 110.0375 109.5412 109.7917 109.9655 105.9884 110.592 110.2265 109.8005 110.1883 109.8182 106.1186 120.9638 120.7043 118.2908 115.292 106.6584 108.2616 109.6414 110.2732 106.2833 115.5669 109.5417 105.7047 110.217 109.2181 106.0882 112.2636 109.028 110.1106 109.9849 109.5239 105.7208 112.1307 109.8712 109.4594 110.0507 109.1998 105.9354 111.6326 109.8134 109.8722 109.5153 109.9211 105.9254 120.8623 119.794 119.3254 120.8687 120.1877 118.9435 120.2938 119.7557 119.9502 120.2755 119.759 119.9654 119.3865 120.2923 120.3208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 3 3 4 4 5 5 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 16 16 2 2 15 15 1 1 1 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 9 9 42 42 9 9 43 43 15 15 44 44 16 16 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 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 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 24 25 2 24 25 12 32 33 12 32 33 13 34 35 13 34 35 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 1 24 25 1 24 25 1 24 25 15 16 15 16 15 16 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 17 42 17 42 18 43 18 43 14 36 37 14 36 37 14 36 37 14 38 39 14 38 39 14 38 39 13 40 41 13 40 41 13 40 41 12 40 41 12 40 41 12 40 41 19 44 19 44 19 45 19 45 18 46 18 46 17 46 17 46 -107.73 13.8054 132.1392 125.7532 -112.7114 5.6224 -69.277 168.7549 54.7429 58.266 -63.7022 -177.7141 93.998 -31.1933 -145.1006 -33.3541 -158.5455 87.5472 53.1505 175.016 -69.004 -66.6435 55.222 171.202 173.2799 -64.8546 51.1254 -53.2778 68.1695 -176.244 68.1857 -170.367 -54.7805 -174.1404 -52.6932 62.8934 -56.9189 179.487 64.8303 -176.4892 59.9167 -54.74 64.8041 -58.79 -173.4467 29.126 -153.2463 148.6198 -33.7525 -93.1096 84.5181 -55.8053 -177.7458 66.3655 -177.6931 60.3664 -55.5223 66.0499 -55.8906 -171.7793 55.8101 -66.1804 177.6802 -65.161 172.8485 56.7091 179.2757 57.2852 -58.8541 55.2558 177.3507 -66.0903 176.913 -60.992 55.567 -66.8552 55.2398 171.7988 -55.2195 -177.3369 66.116 66.9131 -55.2042 -171.7513 -176.8434 61.0392 -55.5078 179.3074 0.8707 1.6238 -176.8129 -179.294 0.5675 -1.6041 178.2574 -23.1507 -145.2803 99.1571 97.2 -24.9296 -140.4922 -146.1076 91.7628 -23.7998 -22.4422 -145.1624 98.9045 102.4006 -20.3196 -136.2526 -141.4245 95.8553 -20.0777 -33.7187 87.9407 -155.9336 87.8654 -150.4752 -34.3496 -156.3587 -34.6993 81.4263 57.2451 -64.5864 179.432 179.8637 58.0321 -57.9495 -64.2507 173.9178 57.9362 -0.5613 179.6293 177.8827 -1.9268 0.5215 -179.5194 -179.3417 0.6174 -0.5575 179.6871 179.2516 -0.5038 0.5771 -179.6676 -179.3819 0.3734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 13219 LenP2D= 42715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.87D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00252 0.00337 0.00443 0.00510 0.00568 0.00662 0.00678 0.00744 0.01348 0.01611 0.01821 0.01967 0.02071 0.02094 0.02107 0.02119 0.02123 0.02124 0.02134 0.02244 0.02269 0.02917 0.03686 0.03771 0.03854 0.04063 0.04148 0.04264 0.04605 0.04685 0.04735 0.04837 0.04878 0.04915 0.05236 0.05381 0.05429 0.05463 0.05656 0.05786 0.05907 0.06367 0.06683 0.06737 0.07528 0.07821 0.07906 0.07931 0.07995 0.08172 0.08192 0.08492 0.08557 0.08601 0.08855 0.09094 0.09291 0.09461 0.09711 0.10124 0.11937 0.12072 0.12273 0.12578 0.13155 0.14237 0.15740 0.15996 0.15999 0.16000 0.16013 0.16068 0.17275 0.17399 0.18856 0.20150 0.20931 0.21879 0.22005 0.22049 0.23659 0.23719 0.24659 0.26246 0.26597 0.26733 0.27518 0.27885 0.28164 0.28382 0.28697 0.28912 0.29454 0.30637 0.31717 0.31860 0.32226 0.32316 0.32352 0.32478 0.32646 0.32675 0.32822 0.32864 0.32898 0.32913 0.32923 0.32930 0.32978 0.32992 0.33029 0.33047 0.33077 0.33104 0.33125 0.33160 0.33267 0.33667 0.34332 0.34799 0.35018 0.35102 0.35404 0.35491 0.36546 0.41723 0.42169 0.45341 0.45930 0.45952 0.47984 RFO step: Lambda=-5.51503545D-08. 1 2 0.00076130 0.00000057 0.00000043 0.00000011 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 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2.07176 2.66855 2.07205 2.67296 2.07195 2.07094 2.03087 2.06276 1.94450 1.90727 1.91943 1.94536 1.89684 1.90439 1.88986 1.99356 1.89098 1.89901 1.91039 1.88707 1.87974 2.00024 1.88323 1.91982 1.89850 1.90055 1.85593 2.00295 1.94516 1.89849 1.87375 1.88462 1.85212 1.94874 1.90392 1.92359 1.92449 1.90707 1.85370 1.94861 1.92552 1.90135 1.90460 1.92710 1.85440 1.92510 1.93101 1.90593 1.92721 1.90719 1.86625 2.14146 2.09531 2.04582 1.96645 1.87500 1.91174 1.91105 1.93450 1.86118 1.97429 1.88568 1.91634 1.91532 1.90690 1.86189 1.92478 1.90322 1.93362 1.92269 1.91747 1.86108 1.91704 1.91780 1.92328 1.94035 1.90252 1.86218 1.92339 1.91400 1.92838 1.89806 1.93733 1.86140 2.11884 2.09352 2.07079 2.12381 2.09120 2.06817 2.10321 2.08643 2.09353 2.09831 2.08968 2.09520 2.07637 2.10386 2.10295 -1.72650 0.40787 2.44388 2.17076 -1.97806 0.05795 -1.29927 2.87770 0.86262 1.13572 -0.97050 -2.98558 1.81598 -0.30787 -2.33211 -0.60477 -2.72862 1.53033 0.87222 3.00634 -1.23781 -1.20857 0.92555 2.96458 2.97848 -1.17059 0.86844 -0.85940 1.25819 -3.00737 1.23533 -2.93027 -0.91264 -2.99048 -0.87290 1.14473 -0.94782 -3.12037 1.17256 -3.03498 1.07565 -0.91460 1.18163 -0.99092 -2.98116 0.22463 -2.95504 2.33257 -0.84710 -1.88886 1.21466 -0.96484 -3.09627 1.15810 -3.08831 1.06344 -0.96537 1.15181 -0.97962 -3.00844 0.93274 -1.18831 3.06562 -1.17645 2.98569 0.95643 3.09104 0.96999 -1.05926 0.98236 3.11988 -1.11378 3.10192 -1.04375 1.00578 -1.15010 0.98742 3.03695 -0.96578 -3.10553 1.12960 1.16733 -0.97242 -3.02047 -3.08379 1.05964 -0.98841 3.10832 -0.02398 0.00379 -3.12851 -3.10912 0.03079 -0.00356 3.13636 -0.47520 -2.58855 1.65153 1.61024 -0.50311 -2.54621 -2.62444 1.54540 -0.49771 -0.48054 -2.62035 1.61571 1.62656 -0.51325 -2.56037 -2.62090 1.52248 -0.52465 -0.60768 1.48122 -2.75504 1.49400 -2.70028 -0.65335 -2.74394 -0.65504 1.39189 1.10929 -0.98924 -3.03178 -3.04749 1.13716 -0.90537 -0.99953 -3.09806 1.14259 -0.00199 -3.13965 3.13043 -0.00723 0.00150 -3.14026 -3.13844 0.00299 -0.00022 -3.14110 3.13743 -0.00345 0.00046 3.14134 -3.14097 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000010 0.004672 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.129814e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 5 10 11 3 4 5 9 6 20 21 7 22 23 24 25 8 26 27 8 28 29 30 31 15 16 12 32 33 13 34 35 14 36 37 14 38 39 40 41 17 42 18 43 19 44 19 45 46 1.4744 1.4806 1.487 1.5556 1.5697 1.5821 1.5466 1.5464 1.1065 1.1098 1.549 1.1091 1.1082 1.114 1.1062 1.5449 1.1077 1.1093 1.5445 1.1092 1.1078 1.1075 1.1101 1.42 1.4239 1.5675 1.1079 1.1021 1.5672 1.1064 1.111 1.5551 1.1081 1.1069 1.546 1.1066 1.1083 1.1082 1.1063 1.4144 1.0933 1.4111 1.0963 1.4121 1.0965 1.4145 1.0964 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 5 5 10 3 3 3 4 4 5 2 2 2 6 6 20 2 2 2 7 7 22 1 1 1 2 2 24 3 3 3 8 8 26 4 4 4 8 8 28 6 6 6 7 7 30 2 2 15 1 1 1 12 12 32 1 1 1 13 13 34 10 10 10 14 14 36 11 11 11 14 14 38 12 12 12 13 13 40 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 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 17 17 17 18 18 18 19 19 19 10 11 11 4 5 9 5 9 9 6 20 21 20 21 21 7 22 23 22 23 23 2 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 15 16 16 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 14 38 39 38 39 39 13 40 41 40 41 41 17 42 42 18 43 43 19 44 44 19 45 45 18 46 46 116.3516 118.1864 111.4202 109.2708 109.9732 111.4558 108.6865 109.1123 108.291 114.2161 108.3456 108.8049 109.4621 108.1199 107.704 114.5999 107.9013 109.9944 108.7786 108.8963 106.3406 114.7586 111.4375 108.7753 107.3675 107.9866 106.1185 111.654 109.0823 110.2144 110.2658 109.2677 106.2119 111.6472 110.3227 108.9412 109.1239 110.4145 106.2508 110.3029 110.6386 109.2006 110.4216 109.2696 106.931 122.6946 120.0533 117.2182 112.6696 107.4322 109.5316 109.4945 110.8403 106.637 113.1127 108.0405 109.8081 109.7289 109.2644 106.6798 110.2777 109.046 110.7886 110.166 109.8626 106.6323 109.8326 109.8811 110.2 111.1791 109.0058 106.6928 110.1972 109.663 110.4919 108.7453 111.0038 106.655 121.3997 119.9488 118.6494 121.6851 119.8171 118.4977 120.5052 119.5421 119.9523 120.224 119.7295 120.0466 118.9674 120.5427 120.4898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 3 3 4 4 5 5 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 16 16 2 2 15 15 1 1 1 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 9 9 42 42 9 9 43 43 15 15 44 44 16 16 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 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 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 24 25 2 24 25 12 32 33 12 32 33 13 34 35 13 34 35 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 1 24 25 1 24 25 1 24 25 15 16 15 16 15 16 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 17 42 17 42 18 43 18 43 14 36 37 14 36 37 14 36 37 14 38 39 14 38 39 14 38 39 13 40 41 13 40 41 13 40 41 12 40 41 12 40 41 12 40 41 19 44 19 44 19 45 19 45 18 46 18 46 17 46 17 -98.8886 23.4033 140.051 124.4056 -113.3025 3.3452 -74.4459 164.8756 49.4207 65.0673 -55.6113 -171.0661 104.1301 -17.5392 -133.5256 -34.5639 -156.2332 87.7804 50.0027 172.281 -70.8876 -69.2194 53.0589 169.8903 170.6726 -67.0491 49.7823 -49.266 72.0626 -172.3329 70.7499 -167.9215 -52.3169 -171.3561 -50.0275 65.577 -54.3078 -178.776 67.1841 -173.8864 61.6454 -52.3945 67.7001 -56.7681 -170.808 12.8651 -169.3127 133.6278 -48.55 -108.2297 69.5925 -55.2941 -177.4137 66.3424 -176.9599 60.9205 -55.3234 65.9755 -56.144 -172.388 53.4488 -68.0752 175.6547 -67.3975 171.0785 54.8084 177.1045 55.5805 -60.6896 56.278 178.7509 -63.8176 177.7145 -59.8126 57.6189 -65.9042 56.5687 174.0003 -55.3261 -177.9264 64.7278 66.8892 -55.7111 -173.0568 -176.6815 60.7182 -56.6276 178.1033 -1.362 0.223 -179.2423 -178.1483 1.7566 -0.2092 179.6957 -27.2848 -148.3727 94.5655 92.205 -28.8829 -145.9447 -150.4245 88.4875 -28.5743 -27.63 -150.2339 92.4749 93.0853 -29.5186 -146.8098 -150.2771 87.119 -30.1723 -34.7695 84.9049 -157.8076 85.6479 -154.6777 -37.3902 -157.1661 -37.4917 79.7959 63.5902 -56.639 -173.6717 -174.5773 65.1935 -51.8392 -57.2377 -177.4669 65.5004 -0.1163 -179.891 179.3558 -0.4189 0.0873 -179.9248 -179.8189 0.1691 -0.0141 -179.9741 179.7596 -0.2003 0.0283 179.9883 -179.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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5.615943 4.641321 5.392899 5.467529 6.469206 6.125536 4.858396 2.592386 3.923625 7.368994 6.029400 5.727928 6.937198 7.797760 7.753127 3.063036 2.407026 4.475062 4.693958 1.776344 0.000000 3.436743 5.675306 5.877195 6.601195 4.228821 5.820779 6.567639 6.795090 6.494120 3.858791 2.204622 3.515287 1.106615 2.202480 7.057630 7.067002 8.049905 8.056887 8.515367 5.407140 6.963965 7.623386 6.694619 4.560711 3.931340 6.360366 4.846418 5.769236 7.512179 7.035782 7.781319 3.955850 4.936208 2.376979 2.722073 3.948239 4.345729 0.000000 3.081253 5.642879 5.862326 6.860145 4.313740 6.224510 7.186307 7.387210 6.071161 2.917292 2.209955 2.746849 1.108253 2.175848 6.359951 6.629593 7.136438 7.377814 7.618709 5.166166 6.849905 7.770352 6.967239 4.611914 4.464681 6.717913 5.447720 6.583385 8.204505 7.842312 8.235324 2.613313 3.999306 3.062278 2.379400 2.813608 3.815383 1.776899 0.000000 2.821067 4.471893 5.325812 5.100868 2.901291 5.549284 5.357370 6.129581 5.134267 3.014247 2.738038 2.192333 2.172430 1.108216 6.070498 5.272480 6.965847 6.279453 7.067569 5.206027 6.362328 6.153442 4.827190 2.621370 2.790851 6.437575 4.788012 4.567753 6.155900 6.571451 7.057875 3.770913 3.771734 2.892700 3.805613 3.077298 2.399535 2.560539 3.085098 0.000000 3.858218 5.961526 6.733147 6.766277 4.411084 7.057149 7.110303 7.801018 6.378169 3.497972 3.519722 2.201518 2.199991 1.106256 7.102812 6.443062 7.801940 7.203892 7.856321 6.396018 7.757111 7.777258 6.475121 4.120391 4.460433 7.843246 6.256619 6.332848 7.928641 8.235852 8.719757 3.884395 4.356560 3.990722 4.333031 2.417813 2.674095 2.510163 2.563758 1.776145 0.000000 3.663291 2.823608 2.515045 4.084531 3.791349 4.011213 5.140194 4.939261 2.182136 4.003316 4.779796 5.502795 6.070019 6.306882 1.093325 3.427624 2.163030 3.908250 3.433173 2.194869 2.266222 4.014296 4.749157 4.402794 4.618115 4.300658 4.571184 5.643464 6.008551 5.961593 4.875398 4.137923 3.487595 5.173126 4.676100 6.097544 5.738650 6.954222 6.271370 6.347239 7.366627 0.000000 4.100356 2.771016 4.269984 2.748371 3.110831 5.288654 4.175228 5.270601 2.186753 4.115875 5.479411 4.538096 6.153893 5.359917 3.428991 1.096333 3.904851 2.160863 3.432140 4.747223 4.544777 3.010452 2.116385 2.460019 3.877213 6.270037 5.508543 4.411890 4.595232 6.235011 5.490275 5.093109 3.415283 5.663252 6.213947 5.375849 3.889760 6.973936 6.757424 4.909883 6.190571 4.347742 0.000000 5.389354 4.777906 4.920741 5.839221 5.608296 6.448274 7.172083 7.210321 3.457377 5.060645 6.637050 6.383665 7.620206 7.593580 2.175346 3.905184 1.096485 3.432132 2.177746 4.628734 4.550427 5.572438 6.197057 5.838856 6.619004 6.757151 6.993945 7.710068 7.897279 8.282198 7.018556 5.055452 4.185792 7.256630 6.547868 6.676814 6.448955 8.644570 7.602825 7.797370 8.521096 2.479239 5.001319 0.000000 5.693832 4.747944 6.010022 4.999188 5.172415 7.311464 6.517118 7.442152 3.462170 5.148132 7.155058 5.571670 7.684521 6.825443 3.911596 2.174348 3.432341 1.096431 2.180819 6.255474 6.019281 4.902460 4.512134 4.556800 6.124846 8.152774 7.638893 6.861300 6.885920 8.481850 7.460252 5.860244 4.124417 7.611892 7.718758 6.022477 4.876302 8.657748 8.005287 6.678403 7.525448 5.004666 2.477921 4.344000 0.000000 6.230650 5.512725 6.278602 6.210753 6.160267 7.789709 7.739046 8.242481 3.966923 5.571369 7.653212 6.429757 8.337773 7.834470 3.449101 3.445010 2.183574 2.185120 1.095893 6.234295 6.044186 5.941537 6.132971 5.921310 7.230964 8.371221 8.251848 8.217259 8.275077 9.344862 8.101231 5.859616 4.481212 8.286355 7.878284 6.654889 6.099540 9.404484 8.395416 7.956778 8.608731 4.337149 4.336198 2.516513 2.519511 0.000000 0.3959525 0.3472612 0.2258214 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= 238 238 238 238 238 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 13174 LenP2D= 42429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.56D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -755.383083123346 -755.500328979095 -0.117245855749 -755.773465101038 -0.273136121943 -755.773269884681 0.000195216357 -755.779552514698 -0.006282630016 -755.780737821403 -0.001185306705 -755.780771877590 -0.000034056186 -755.780774525228 -0.000002647638 -755.780527407884 0.000247117344 -755.780528364038 -0.000000956155 -755.780528183354 0.000000180685 -755.780528598461 -0.000000415107 -755.780528611524 -0.000000013063 -755.780528611933 -0.000000000409 -755.780528611984 -0.000000000051 -755.780528612022 -0.000000000038 -755.780528612 16 7.521566370062e+02 -4.819473614936e+03 1.778900985605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32439315e-01 -4.33790637e-01 2.68797613e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001055722 -0.010524518 0.020636826 0.005033837 0.003691107 0.005653473 -0.006228374 -0.000047691 -0.006749415 0.000895900 0.002863273 0.002833766 0.002193098 -0.000377012 -0.007113386 0.001897353 -0.003071219 -0.005345131 0.003187493 -0.002283281 0.005932897 0.003477720 -0.006343309 0.000793961 0.003557122 -0.010408926 -0.000293733 0.003669362 0.009989500 -0.012703655 0.005441961 0.002858107 -0.017801811 -0.004727193 0.005193532 0.006791767 -0.007732949 -0.005657876 -0.002214790 -0.001353487 -0.005544411 0.007317485 0.000651288 -0.004686485 -0.008378804 0.000789697 -0.000549109 0.006387704 -0.002195316 0.003063957 -0.008381102 -0.000882575 0.005238208 0.008337447 -0.002442826 0.009681582 -0.001841651 0.001206729 -0.000982643 0.003133199 0.001582820 0.001110289 0.000698734 0.000766195 0.000311819 -0.000256445 -0.000204060 -0.001634806 0.001222238 -0.000496046 0.001781895 0.000206460 -0.003832903 0.002439023 -0.002968498 0.000148938 -0.000277721 -0.001172505 -0.000130481 -0.001264557 0.000993409 0.000175819 -0.001339415 0.000081723 0.000435458 0.000248480 0.001124234 0.000648075 -0.001940705 0.000428378 0.000481233 0.002291658 -0.000530424 0.001449899 -0.000438073 0.001672445 -0.001874239 -0.005295133 -0.002651543 -0.000593800 0.004940145 0.000440734 -0.000625637 -0.003851389 0.001629761 -0.001178748 0.000479928 -0.001207376 -0.000161542 0.000130719 0.001673741 -0.000172165 -0.001587154 0.000072602 -0.001588017 0.000975816 0.000447710 0.001406814 -0.000231637 -0.000615543 -0.000134799 -0.000621780 0.000802002 0.000724732 0.000058404 -0.000854846 0.001043910 0.000012542 0.003045614 -0.001395968 0.001842255 -0.005037142 -0.000295412 0.003589725 0.004495397 -0.001563196 0.006166886 -0.000735910 0.020636826 0.004381772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -755.788423854861 -755.788442410030 -0.000018555169 -755.788442421633 -0.000000011603 -755.788442463985 -0.000000042352 -755.788442470682 -0.000000006697 -755.788442472357 -0.000000001675 -755.788442472327 0.000000000030 -755.788442472307 0.000000000020 -755.788442472 8 7.515823030136e+02 -4.785041944301e+03 1.762008383136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.971558 -9.910220 -9.909750 -9.902929 -9.902178 -9.902135 -9.898043 -9.897093 -9.896756 -9.893497 -9.891399 -9.885803 -9.885102 -9.884664 -9.884113 -9.882268 -9.881317 -9.881265 -9.874191 -0.826785 -0.771195 -0.743916 -0.704762 -0.688016 -0.666696 -0.664014 -0.656334 -0.644784 -0.609862 -0.557570 -0.552035 -0.547975 -0.537653 -0.520179 -0.508143 -0.475627 -0.460403 -0.452953 -0.430410 -0.419540 -0.416992 -0.402710 -0.397398 -0.390150 -0.381100 -0.374426 -0.369978 -0.363228 -0.360700 -0.348910 -0.342032 -0.332415 -0.326456 -0.319848 -0.317999 -0.314932 -0.307802 -0.299253 -0.295583 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 44 H 1S 2S 45 H 1S 2S 46 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.15925 0.83107 0.81656 0.71862 0.98597 0.92996 1.13044 0.17408 0.06540 0.26447 1.17438 0.81376 0.71904 0.58799 0.85096 0.85054 0.86607 -0.04299 -0.09233 -0.04330 1.17427 0.81414 0.71812 0.68313 0.91134 0.86976 0.88467 0.15533 0.09443 0.17694 1.17431 0.81414 0.72022 0.66442 0.88604 0.87918 0.88569 0.16383 0.12616 0.15730 1.17436 0.81404 0.72657 0.69416 0.84072 0.93408 0.84324 0.08309 0.22385 0.15731 1.17429 0.81418 0.71932 0.65466 0.88476 0.87748 0.89410 0.14526 0.14376 0.13322 1.17429 0.81422 0.72102 0.63896 0.89951 0.87160 0.88335 0.17083 0.11714 0.13476 1.17430 0.81426 0.72326 0.62307 0.88211 0.91206 0.85846 0.15281 0.17596 0.06541 1.17443 0.81379 0.75189 0.46226 0.76139 0.89314 0.91317 0.20535 -0.11865 -0.27028 1.17434 0.81417 0.73122 0.64059 0.83515 0.88490 0.90657 0.10868 0.16136 0.17752 1.17438 0.81421 0.73341 0.61594 0.88565 0.80245 0.92524 0.12469 0.11251 0.21732 1.17432 0.81424 0.72440 0.61231 0.89064 0.86171 0.89343 0.18740 0.09858 0.15743 1.17431 0.81423 0.72373 0.62176 0.87122 0.90378 0.87576 0.13368 0.19084 0.10333 1.17431 0.81428 0.72338 0.62639 0.91952 0.85517 0.87572 0.18594 0.07964 0.14000 1.17437 0.81398 0.74995 0.57432 0.77313 0.91162 0.93163 0.23694 0.04963 0.18790 1.17436 0.81401 0.74933 0.54435 0.77886 0.91014 0.93079 0.22818 0.05366 0.18869 1.17441 0.81409 0.75278 0.53829 0.76695 0.90714 0.93039 0.22948 0.04340 0.09983 1.17441 0.81411 0.75239 0.54288 0.76962 0.91060 0.92561 0.23988 0.06975 0.07411 1.17441 0.81416 0.75376 0.53873 0.77444 0.92136 0.90931 0.23909 0.14775 -0.02557 0.51159 0.26296 0.51372 0.29164 0.51250 0.27014 0.51696 0.29689 0.51689 0.27564 0.51827 0.26930 0.51496 0.29063 0.51645 0.28388 0.51566 0.28850 0.51463 0.28890 0.51555 0.28608 0.51342 0.29784 0.51766 0.26528 0.51625 0.23631 0.51825 0.28402 0.51702 0.27393 0.51423 0.28113 0.51589 0.27817 0.51453 0.27687 0.51503 0.28532 0.51619 0.27414 0.51512 0.28256 0.51920 0.23097 0.51838 0.26137 0.51678 0.26293 0.51690 0.26253 0.51629 0.25887 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.075823 0.315882 -0.482116 -0.471279 -0.491423 -0.441025 -0.425680 -0.381706 0.413510 -0.434524 -0.405801 -0.414490 -0.412640 -0.394356 -0.403470 -0.372371 -0.256759 -0.273346 -0.247435 0.225445 0.194640 0.217361 0.186145 0.207469 0.212431 0.194402 0.199666 0.195836 0.196478 0.198370 0.188743 0.217062 0.247441 0.197730 0.209049 0.204642 0.205943 0.208596 0.199640 0.209667 0.202322 0.249828 0.220241 0.220286 0.220578 0.224838 0.00000 -2.40749916e-01 -3.40332364e-01 2.05559528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6119 -0.8650 0.5225 1.1814 -117.1696 -113.5271 -113.5719 -1.6830 -0.0738 -0.4009 -2.4134 1.2291 1.1843 -1.6830 -0.0738 -0.4009 -15.5457 28.0071 8.4335 -17.4394 -7.9767 0.4996 -1.1699 16.4468 2.2343 -2.5058 -3201.5662 -3112.7898 -836.8971 -108.8531 2.9923 -168.0613 31.1547 -14.2384 43.4822 -1135.5349 -685.1037 -658.6080 18.7413 -9.2829 -37.9902 0 -755.7884425 5.323E-9 2.152E-5 -1.7942835,0.9137708,0.8805128,-1.2512351,-0.0548989,-0.2980224 C01 [X(C18H27N1)] -0.2407499 -0.3403324 0.2055595 @ 0.000005678 -0.000029092 0.000040626 0.000130252 0.000031778 -0.000022412 -0.000017357 -0.000019262 0.000028992 -0.000049796 -0.000019653 -0.000020190 -0.000138926 -0.000047268 -0.000015865 -0.000008407 0.000008656 -0.000001740 -0.000004384 -0.000009483 -0.000017662 -0.000022456 0.000010165 -0.000000630 -0.000007319 -0.000025004 -0.000004233 0.000017114 -0.000012324 -0.000001008 0.000025993 0.000031729 0.000021387 0.000008308 -0.000027426 0.000008144 -0.000026172 0.000039405 0.000027048 0.000011800 0.000032074 -0.000034899 0.000015285 -0.000000515 0.000004777 0.000013844 0.000007421 0.000010504 0.000009080 -0.000003821 -0.000013480 0.000005664 -0.000005732 0.000001743 0.000007446 0.000006373 -0.000002579 0.000008453 -0.000015258 -0.000005032 0.000005187 0.000006511 -0.000009417 0.000008445 0.000009455 -0.000007251 0.000008822 0.000001970 0.000004926 0.000014429 0.000011843 0.000016742 -0.000005825 0.000010724 -0.000013263 -0.000002030 -0.000015163 0.000000329 -0.000006843 -0.000000168 -0.000004006 -0.000002252 -0.000007375 0.000005487 -0.000001151 -0.000004642 0.000002223 -0.000000449 -0.000013478 -0.000000512 0.000007409 -0.000012105 -0.000007212 0.000001157 0.000016080 -0.000002172 -0.000003769 -0.000001096 -0.000001605 0.000001669 0.000007547 -0.000013092 -0.000007986 0.000004649 -0.000000591 -0.000006338 0.000005703 0.000003086 -0.000001710 0.000013892 0.000000064 -0.000004007 -0.000003921 0.000010451 -0.000008253 0.000002456 0.000001966 -0.000004903 0.000001133 0.000013988 -0.000011041 0.000006350 0.000006989 0.000003396 -0.000002826 -0.000004718 0.000005361 -0.000001271 0.000001204 0.000004737 0.000001238 -0.000004028 0.000011584 0.000004919 0.000000770 0.000010262 0.000004812 -0.000003851 230.19929999999988 AuxInfo=1/0/N:19,8,14,17,18,6,7,12,13,15,16,3,4,10,11,5,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,17.3/rA:46NCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s2;s1;s1;s10;s11;s12s13;s9;s9;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000201007 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:19,8,14,17,18,6,7,12,13,15,16,3,4,10,11,5,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,17.3/rA:46NCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s2;s1;s1;s10;s11;s12s13;s9;s9;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8273.inp" -scrdir="/scratch/" chk=000201007-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 000201007 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000632 0.000128 0.080089 0.025498 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.435903e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.6628193712 244 564 244 71 71 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 46 46 46 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 0 230.19929999999988 AuxInfo=1/0/N:19,8,14,17,18,6,7,12,13,15,16,3,4,10,11,5,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,17.3/rA:46NCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s2;s1;s1;s10;s11;s12s13;s9;s9;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.574973 0.000000 3.017254 1.555605 0.000000 3.907165 1.569721 2.548671 0.000000 1.474376 1.582074 2.569860 2.560920 0.000000 3.744645 2.604781 1.546442 2.971774 3.188523 0.000000 4.506307 2.624469 2.980346 1.549011 3.200627 2.535328 0.000000 4.790347 3.056550 2.557595 2.559276 3.814550 1.544886 1.544471 0.000000 3.108957 1.546582 2.563568 2.538839 2.535884 3.957401 3.948689 4.417959 0.000000 1.480646 3.495820 4.174421 4.821455 2.510796 5.137860 5.690115 6.129750 3.401837 0.000000 1.486969 3.737813 3.787462 4.919896 2.540854 4.021247 5.114988 5.189977 4.529671 2.451839 0.000000 2.537415 4.516650 5.417842 5.554369 3.211881 6.176893 6.315754 6.997163 4.524843 1.567515 3.037394 0.000000 2.548888 4.974811 5.281269 6.046246 3.537391 5.501197 6.255564 6.539838 5.609808 2.773140 1.567224 2.543348 0.000000 2.760273 4.890482 5.631175 5.775402 3.346452 6.006969 6.163037 6.796766 5.353194 2.562249 2.547624 1.555113 1.546004 0.000000 3.638963 2.603974 2.908639 3.750825 3.564297 4.452465 5.044203 5.165840 1.419960 3.746438 4.969596 5.114309 6.112681 6.076805 0.000000 3.889103 2.573939 3.888895 2.998633 3.175057 5.146192 4.522896 5.349036 1.423905 3.810599 5.356518 4.551390 6.157387 5.543626 2.427619 0.000000 4.703576 3.904620 4.318462 4.899807 4.735981 5.861058 6.302628 6.513658 2.471750 4.412025 6.062282 5.664992 7.030149 6.862340 1.414393 2.808755 0.000000 4.899815 3.884363 5.032620 4.348678 4.448887 6.404338 5.891152 6.658977 2.475756 4.467179 6.383310 5.161004 7.068242 6.392827 2.815223 1.411081 2.435090 0.000000 5.255372 4.416897 5.215554 5.152739 5.108177 6.715573 6.671387 7.170598 2.871030 4.744826 6.701594 5.694353 7.473786 7.013367 2.454057 2.449763 1.412139 1.414479 0.000000 2.579079 2.174326 1.106471 3.499794 2.722376 2.180820 3.971958 3.509674 2.845125 3.658915 3.229095 5.040374 4.750262 5.299114 2.823987 4.227821 4.174011 5.229527 5.217457 0.000000 3.985917 2.182769 1.109774 2.862095 3.522926 2.165776 3.406052 2.828561 2.714486 4.975742 4.838908 6.296254 6.333845 6.652500 2.749916 4.030762 4.053829 5.014305 5.033164 1.789609 0.000000 4.731772 2.182724 2.862070 1.109062 3.506772 3.416493 2.176123 2.852039 2.666398 5.550806 5.823856 6.406320 7.021356 6.773131 3.663228 3.083469 4.685353 4.245980 4.936339 3.871084 2.731258 0.000000 4.159169 2.209472 3.511939 1.108208 2.729846 3.966472 2.177025 3.507891 2.826435 4.848204 5.232009 5.310123 6.125832 5.577317 4.200142 2.750518 5.166489 4.072235 5.126435 4.341495 3.883324 1.774748 0.000000 2.148311 2.189977 3.515493 2.772035 1.113960 4.176498 3.596636 4.545649 2.708389 2.599154 3.247228 2.863090 3.838883 3.172214 3.913032 2.804008 4.867173 4.026730 4.924664 3.737175 4.341494 3.706837 2.479298 0.000000 2.108898 2.192622 2.842324 2.701312 1.106237 2.878260 2.762475 3.363789 3.481003 3.343115 2.547348 3.795202 3.515462 3.462646 4.522000 4.115843 5.767064 5.452249 6.167753 3.122037 3.873604 3.762554 2.917695 1.774514 0.000000 4.476822 3.544178 2.176797 3.978762 4.167706 1.107673 3.501346 2.190677 4.730973 5.848234 4.578099 6.986309 6.097145 6.800454 4.954856 6.016968 6.326776 7.190227 7.332054 2.511651 2.461160 4.248973 5.018553 5.204565 3.888278 0.000000 3.321735 2.916309 2.192610 3.389994 2.905885 1.109301 2.818376 2.179044 4.364919 4.795556 3.260916 5.661965 4.656665 5.255974 4.964283 5.471771 6.372496 6.775058 7.169388 2.493773 3.089950 4.097751 4.199276 3.916424 2.324151 1.773019 0.000000 4.212125 2.950648 3.416025 2.196152 2.937822 2.824566 1.109158 2.176708 4.372463 5.425491 4.604735 5.836707 5.577027 5.456213 5.539177 4.878020 6.813833 6.284983 7.141627 4.223908 4.104392 3.097110 2.491334 3.278027 2.189054 3.833325 2.654668 0.000000 5.550834 3.561098 3.979377 2.177311 4.181359 3.502360 1.107803 2.192309 4.706651 6.664708 6.176063 7.194659 7.242484 7.038598 5.835621 5.072157 7.004004 6.378623 7.247895 5.017992 4.224184 2.462795 2.502632 4.395624 3.743982 4.352887 3.834611 1.773460 0.000000 5.517694 4.073247 3.521137 3.521183 4.597186 2.195339 2.192207 1.107546 5.492164 6.923448 5.671151 7.689724 6.949770 7.291222 6.242900 6.393799 7.604769 7.727870 8.269844 4.352934 3.831766 3.855502 4.346888 5.321960 3.935375 2.539365 2.504186 2.492737 2.543841 0.000000 5.488894 3.432743 2.826424 2.836257 4.526086 2.178784 2.179315 1.110123 4.532967 6.741477 6.037696 7.726466 7.448563 7.686117 5.124318 5.464467 6.388036 6.663728 7.073351 3.835921 2.644553 2.680093 3.841541 5.215064 4.271360 2.504562 3.091852 3.090077 2.501284 1.781895 0.000000 2.098267 4.256393 4.624708 5.701050 3.412519 5.596287 6.524973 6.766615 4.089960 1.107936 2.632402 2.200856 2.872131 3.076941 4.079164 4.640164 4.626465 5.129848 5.130614 3.875685 5.369040 6.366448 5.845487 3.672125 4.170716 6.139539 5.249001 6.287150 7.547506 7.537033 7.346853 0.000000 2.120844 3.267741 4.122304 4.559442 2.703098 5.319955 5.678173 6.193955 2.712036 1.102076 3.399709 2.213787 3.862219 3.470575 2.992707 2.941570 3.461503 3.418634 3.662942 3.725120 4.734633 5.125741 4.532274 2.617076 3.733264 6.056845 5.192760 5.593030 6.584937 7.102384 6.656815 1.772363 0.000000 2.110498 3.692605 3.627378 4.616135 2.563037 3.444427 4.487534 4.496395 4.804552 3.358478 1.106403 3.828241 2.202499 3.072466 5.402368 5.670005 6.627454 6.846701 7.274908 3.303386 4.724456 5.572259 4.991310 3.363010 2.103979 4.025308 2.498438 3.870055 5.519439 4.820051 5.446252 3.695145 4.200995 0.000000 2.136573 4.241094 3.924888 5.551181 3.347398 4.174059 5.738283 5.540857 4.933333 2.942947 1.110971 3.780237 2.199852 3.450677 5.078036 5.926530 6.141770 6.861141 6.964065 3.122198 4.877492 6.343594 6.012035 4.170348 3.426517 4.477376 3.502500 5.348658 6.833005 6.005326 6.301546 2.717888 3.833223 1.778761 0.000000 3.413188 5.490235 6.317234 6.596567 4.265270 7.139662 7.405503 8.040353 5.325393 2.195149 3.757013 1.108118 3.010555 2.198738 5.720954 5.297377 6.074969 5.677055 6.060997 5.822179 7.151267 7.399065 6.349951 3.937552 4.872794 7.883373 6.625224 6.940249 8.291680 8.740366 8.746204 2.357315 2.736610 4.663376 4.302109 0.000000 3.093367 4.498828 5.655914 5.306113 3.299088 6.458394 6.175317 7.067538 4.383928 2.216769 3.847982 1.106930 3.471237 2.193949 5.160214 4.081330 5.615943 4.641321 5.392900 5.467529 6.469206 6.125536 4.858396 2.592385 3.923625 7.368994 6.029400 5.727927 6.937198 7.797760 7.753127 3.063035 2.407027 4.475062 4.693958 1.776345 0.000000 3.436743 5.675306 5.877195 6.601195 4.228821 5.820778 6.567638 6.795091 6.494120 3.858791 2.204622 3.515288 1.106615 2.202480 7.057630 7.067002 8.049905 8.056887 8.515367 5.407140 6.963964 7.623386 6.694619 4.560711 3.931340 6.360366 4.846418 5.769235 7.512179 7.035781 7.781318 3.955850 4.936208 2.376979 2.722072 3.948239 4.345729 0.000000 3.081253 5.642880 5.862327 6.860145 4.313741 6.224511 7.186307 7.387211 6.071161 2.917292 2.209955 2.746850 1.108254 2.175848 6.359952 6.629594 7.136439 7.377815 7.618710 5.166166 6.849905 7.770352 6.967239 4.611914 4.464682 6.717913 5.447721 6.583385 8.204505 7.842312 8.235325 2.613314 3.999307 3.062278 2.379401 2.813608 3.815383 1.776900 0.000000 2.821067 4.471893 5.325812 5.100868 2.901291 5.549284 5.357369 6.129582 5.134266 3.014246 2.738038 2.192333 2.172429 1.108216 6.070498 5.272480 6.965847 6.279454 7.067569 5.206027 6.362327 6.153442 4.827190 2.621369 2.790851 6.437575 4.788013 4.567753 6.155900 6.571451 7.057875 3.770912 3.771733 2.892700 3.805612 3.077298 2.399534 2.560539 3.085098 0.000000 3.858218 5.961526 6.733147 6.766277 4.411084 7.057149 7.110303 7.801018 6.378169 3.497971 3.519722 2.201518 2.199991 1.106256 7.102812 6.443062 7.801940 7.203892 7.856320 6.396018 7.757110 7.777259 6.475121 4.120390 4.460434 7.843246 6.256620 6.332847 7.928641 8.235852 8.719757 3.884395 4.356560 3.990722 4.333031 2.417813 2.674095 2.510163 2.563758 1.776145 0.000000 3.663290 2.823608 2.515045 4.084530 3.791349 4.011213 5.140193 4.939261 2.182136 4.003316 4.779796 5.502795 6.070019 6.306882 1.093325 3.427624 2.163031 3.908250 3.433173 2.194869 2.266221 4.014296 4.749156 4.402794 4.618114 4.300658 4.571183 5.643464 6.008550 5.961593 4.875397 4.137923 3.487594 5.173126 4.676099 6.097544 5.738650 6.954221 6.271371 6.347239 7.366627 0.000000 4.100356 2.771015 4.269983 2.748371 3.110830 5.288653 4.175227 5.270601 2.186752 4.115875 5.479410 4.538095 6.153893 5.359917 3.428991 1.096333 3.904851 2.160864 3.432140 4.747222 4.544776 3.010451 2.116385 2.460019 3.877212 6.270036 5.508542 4.411890 4.595231 6.235010 5.490274 5.093109 3.415283 5.663252 6.213946 5.375849 3.889761 6.973935 6.757425 4.909882 6.190571 4.347741 0.000000 5.389354 4.777906 4.920741 5.839220 5.608295 6.448274 7.172082 7.210320 3.457377 5.060644 6.637050 6.383664 7.620206 7.593580 2.175345 3.905183 1.096484 3.432131 2.177745 4.628734 4.550427 5.572438 6.197056 5.838856 6.619003 6.757151 6.993944 7.710067 7.897278 8.282198 7.018555 5.055452 4.185792 7.256629 6.547867 6.676813 6.448955 8.644569 7.602825 7.797370 8.521095 2.479239 5.001318 0.000000 5.693832 4.747944 6.010022 4.999188 5.172415 7.311465 6.517117 7.442152 3.462169 5.148132 7.155058 5.571670 7.684520 6.825443 3.911596 2.174348 3.432341 1.096431 2.180820 6.255474 6.019281 4.902460 4.512133 4.556800 6.124846 8.152774 7.638893 6.861300 6.885920 8.481850 7.460252 5.860244 4.124417 7.611892 7.718757 6.022477 4.876302 8.657748 8.005287 6.678403 7.525448 5.004666 2.477921 4.344000 0.000000 6.230649 5.512724 6.278602 6.210753 6.160267 7.789709 7.739045 8.242481 3.966923 5.571369 7.653211 6.429756 8.337772 7.834469 3.449100 3.445009 2.183573 2.185119 1.095893 6.234294 6.044186 5.941537 6.132970 5.921310 7.230963 8.371221 8.251847 8.217259 8.275076 9.344862 8.101230 5.859615 4.481212 8.286355 7.878283 6.654888 6.099540 9.404483 8.395416 7.956777 8.608730 4.337149 4.336198 2.516512 2.519511 0.000000 C18H27N 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 0 230.19929999999988 AuxInfo=1/0/N:19,8,14,17,18,6,7,12,13,15,16,3,4,10,11,5,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,17.3/rA:46NCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s2;s1;s1;s10;s11;s12s13;s9;s9;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3959525 0.3472612 0.2258214 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= 14196 NPrTT= 70605 LenC2= 13174 LenP2D= 42429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.56D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -755.408000532229 -755.549661811400 -0.141661279171 -755.782452367493 -0.232790556093 -755.782247748047 0.000204619446 -755.787389944605 -0.005142196559 -755.788239092848 -0.000849148243 -755.788282004685 -0.000042911836 -755.788286131308 -0.000004126623 -755.788443544091 -0.000157412784 -755.788444447917 -0.000000903825 -755.788444219805 0.000000228112 -755.788444705407 -0.000000485602 -755.788444715811 -0.000000010403 -755.788444716565 -0.000000000755 -755.788444716636 -0.000000000070 -755.788444716652 -0.000000000017 -755.788444717 16 7.515821786221e+02 -4.785041808959e+03 1.762008366249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274525. IVT= 200590 IEndB= 200590 NGot= 939524096 MDV= 492602512 LenX= 492602512 LenY= 492542535 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= 29890 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454087195. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.50D+02 5.81D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 4.28D+01 1.29D+00. 138 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.49D-01 3.28D-02. 138 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.46D-05 3.63D-04. 61 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 3.53D-09 3.82D-06. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.55D-13 2.19D-08. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.14D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 618 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.052 21.068 209.222 0.358 -1.178 173.941 282.815 50.122 337.386 4.594 -1.055 342.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5050S Sat Nov 4 12:39:19 2017 -13.97154 -9.91021 -9.90977 -9.90295 -9.90217 -9.90214 -9.89805 -9.89710 -9.89676 -9.89351 -9.89139 -9.88579 -9.88510 -9.88466 -9.88412 -9.88226 -9.88131 -9.88126 -9.87421 -0.82678 -0.77120 -0.74392 -0.70475 -0.68802 -0.66670 -0.66401 -0.65633 -0.64479 -0.60986 -0.55757 -0.55203 -0.54798 -0.53766 -0.52018 -0.50814 -0.47563 -0.46040 -0.45296 -0.43041 -0.41953 -0.41700 -0.40271 -0.39740 -0.39015 -0.38110 -0.37443 -0.36998 -0.36323 -0.36069 -0.34891 -0.34203 -0.33241 -0.32646 -0.31984 -0.31799 -0.31493 -0.30780 -0.29925 -0.29558 -0.29157 -0.28911 -0.28449 -0.28160 -0.26544 -0.26357 -0.25740 -0.25314 -0.24315 -0.21652 -0.20742 -0.14163 -0.03001 -0.02637 0.06749 0.08433 0.08897 0.09057 0.09722 0.10127 0.10524 0.10729 0.11556 0.11973 0.12690 0.13008 0.13411 0.13785 0.14132 0.14251 0.14424 0.14784 0.15466 0.16074 0.16599 0.16966 0.17107 0.18031 0.18756 0.19287 0.19452 0.19678 0.20204 0.20507 0.20795 0.21388 0.21577 0.22462 0.22645 0.23073 0.23478 0.24104 0.24354 0.24874 0.25275 0.26099 0.26719 0.27176 0.27693 0.27770 0.28718 0.29011 0.29865 0.30496 0.30943 0.31172 0.31604 0.32034 0.33056 0.34151 0.35258 0.35763 0.36344 0.36954 0.37433 0.38047 0.38162 0.38592 0.39345 0.39838 0.40239 0.40882 0.41788 0.42734 0.43114 0.43765 0.44083 0.44553 0.45017 0.45894 0.45988 0.47361 0.48443 0.48601 0.49629 0.50425 0.51224 0.51689 0.52572 0.53008 0.55806 0.57003 0.57846 0.58563 0.60813 0.61348 0.61821 0.62790 0.63911 0.66225 0.67004 0.68825 0.70013 0.71629 0.72788 0.75064 0.82002 0.84478 0.87103 0.87760 0.87976 0.90266 0.91418 0.92533 0.93292 0.94590 0.96263 0.96992 0.97809 0.99022 0.99498 1.00650 1.02851 1.04466 1.06229 1.06846 1.08202 1.08817 1.10620 1.11036 1.11704 1.12435 1.14083 1.14371 1.15856 1.16799 1.17521 1.19800 1.20555 1.20729 1.22365 1.25378 1.26695 1.28171 1.30123 1.32110 1.32777 1.36986 1.39516 1.42260 1.44208 1.47345 1.48320 1.52007 1.55576 1.64065 22.35079 22.48616 22.52888 22.56658 22.57354 22.59539 22.61829 22.62829 22.63845 22.66467 22.67537 22.68130 22.69522 22.69792 22.70861 22.72418 22.78036 22.80131 31.57308 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.075716 0.315249 -0.481736 -0.471088 -0.491556 -0.441028 -0.425419 -0.381748 0.413288 -0.434436 -0.405867 -0.414587 -0.412616 -0.394309 -0.403388 -0.372239 -0.256760 -0.273413 -0.247431 0.225478 0.194597 0.217323 0.186118 0.207544 0.212524 0.194391 0.199688 0.195781 0.196419 0.198384 0.188730 0.217074 0.247398 0.197739 0.209057 0.204670 0.205976 0.208587 0.199635 0.209662 0.202310 0.249801 0.220173 0.220285 0.220606 0.224850 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 N C C C C C C C C C C C C C C C C C C -0.075716 0.315249 -0.061661 -0.067647 -0.071489 -0.046950 -0.033219 0.005367 0.413288 0.030036 0.000929 -0.003940 -0.004395 0.017663 -0.153586 -0.152066 -0.036474 -0.052807 -0.022580 0.00000 4.16071436e-01 6.74156839e-02 1.95121022e-01 1.86052230e+02 2.10682654e+01 2.09222478e+02 3.58168756e-01 -1.17765502e+00 1.73941313e+02 -20.8830 -8.2526 -0.0007 0.0003 0.0004 12.4507 13.2569 44.0322 47.2024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.8883 43.9971 47.1597 56.8943 82.3564 104.4216 146.6388 159.3055 183.4843 224.2120 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