Gaussian 09 GINC-KIMIK2073 CBGUSER 000229099 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:14,18,9,15,16,8,17,6,10,11,7,13,4,12,3,5,2,1/E:(4,5)(9,10)/CRV:16.3,17.2/rA:52NN2CCC3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s7;s6;s1;s1;s2;s12;s8;s10;s11;s13;s17;s3;s4;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20423.inp" -scrdir="/scratch/" chk=000229099.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229099 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 14 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 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 10 11 5 12 4 5 6 19 7 20 21 9 22 23 8 24 25 14 26 27 32 33 34 15 28 29 16 30 31 13 35 36 17 37 38 39 40 41 42 43 44 45 46 47 18 48 49 50 51 52 1.4648 1.4944 1.4884 1.2879 1.47 1.5438 1.5352 1.5427 1.1199 1.5335 1.1088 1.1069 1.5259 1.1073 1.1108 1.5348 1.1068 1.1081 1.5274 1.1077 1.1074 1.0952 1.0971 1.096 1.531 1.1117 1.1134 1.5307 1.1133 1.1144 1.5412 1.1151 1.1119 1.5342 1.1056 1.1098 1.0954 1.0958 1.0958 1.0954 1.0945 1.0986 1.0951 1.0976 1.0954 1.5271 1.1096 1.1066 1.0964 1.0954 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 5 5 10 5 4 4 4 5 5 6 3 3 3 7 7 20 1 1 2 3 3 3 9 9 22 4 4 4 8 8 24 7 7 7 14 14 26 6 6 6 32 32 33 1 1 1 15 15 28 1 1 1 16 16 30 2 2 2 13 13 35 12 12 12 17 17 37 8 8 8 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 13 13 13 18 18 48 17 17 17 50 50 51 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 11 12 5 6 19 6 19 19 7 20 21 20 21 21 2 3 3 9 22 23 22 23 23 8 24 25 24 25 25 14 26 27 26 27 27 32 33 34 33 34 34 15 28 29 28 29 29 16 30 31 30 31 31 13 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 18 48 49 48 49 49 50 51 52 51 52 52 116.2586 114.2394 114.7075 126.1383 109.443 110.3833 108.3835 111.1693 108.8173 108.5813 112.0467 109.5724 109.3446 110.2358 109.6507 105.7952 130.4991 110.8995 118.5067 112.6112 109.2746 109.4897 109.555 109.7631 105.9262 111.4275 109.9963 109.9357 110.0638 110.0033 105.2345 111.7043 109.7994 109.9241 109.714 109.7011 105.8288 111.8765 111.3142 110.9306 107.8275 107.4487 107.2281 109.4156 112.6209 108.7755 109.8425 108.9663 107.133 115.3741 107.6073 107.431 109.9068 109.746 106.3672 108.5675 108.3523 114.1553 109.0469 109.7038 106.905 112.2408 109.1028 109.3131 110.2417 109.5452 106.2122 111.1976 111.5281 111.5485 107.4926 107.4925 107.3622 111.9375 111.0079 110.9336 107.92 106.9059 107.9423 111.9463 111.6591 110.9625 107.4525 107.2472 107.3298 111.6904 109.1332 110.1342 109.7667 109.76 106.204 111.4302 111.1958 111.7243 107.3585 107.3841 107.5223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 5 5 5 11 11 11 5 5 5 10 10 10 12 12 5 5 5 5 5 5 6 6 6 19 19 19 4 4 6 6 19 19 4 4 4 5 5 5 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 2 2 2 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 48 48 48 49 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 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 17 17 17 17 17 17 17 17 17 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 5 5 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 3 2 3 15 28 29 15 28 29 16 30 31 16 30 31 1 3 13 35 36 7 20 21 7 20 21 7 20 21 1 2 1 2 1 2 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 32 33 34 32 33 34 32 33 34 14 26 27 14 26 27 14 26 27 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 17 37 38 17 37 38 17 37 38 18 48 49 18 48 49 18 48 49 50 51 52 50 51 52 50 51 52 -36.4251 139.9112 100.7359 -82.9278 -146.1827 91.3537 -27.249 76.8546 -45.609 -164.2117 -67.5603 169.3546 55.1802 70.2781 -52.807 -166.9814 -5.1701 178.7251 -147.2557 94.441 -24.5415 70.1241 -52.5624 -168.0933 -167.2122 70.1013 -45.4296 -48.4156 -171.1021 73.367 -106.0643 70.766 131.7413 -51.4284 12.2054 -170.9643 169.4933 47.5043 -68.0982 -68.8591 169.1519 53.5494 50.8174 -71.1716 173.2259 -179.3343 58.3222 -57.1097 -57.0249 -179.3684 65.1997 59.0586 -63.2848 -178.7167 -59.7996 60.917 -179.7678 62.0307 -177.2527 -57.9375 177.9459 -61.3374 57.9777 -179.6943 58.3561 -57.6745 -57.3897 -179.3393 64.6301 58.1201 -63.8295 -179.8601 -179.863 -59.892 60.1524 -57.8643 62.1067 -177.8489 57.989 177.96 -61.9956 -68.1427 171.194 51.1797 55.9653 -64.6981 175.2877 173.0418 52.3785 -67.6357 -63.5521 56.9736 176.6669 58.3058 178.8315 -61.4752 174.9477 -64.5267 55.1667 75.8945 -161.6124 -45.8614 -166.2428 -43.7497 72.0013 -49.4734 73.0197 -171.2294 177.9811 -60.4693 55.749 56.1353 177.6849 -66.0968 -60.3955 61.154 177.3723 59.7407 179.4747 -60.3848 -61.4418 58.2921 178.4327 -177.8126 -58.0787 62.0618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 75946 LenC2= 14207 LenP2D= 44166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.00D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00214 0.00245 0.00279 0.00289 0.00314 0.00326 0.00334 0.00365 0.00399 0.00407 0.00423 0.00492 0.00682 0.01040 0.01342 0.02286 0.02974 0.03347 0.03456 0.03466 0.03477 0.03516 0.03589 0.03967 0.04068 0.04299 0.04663 0.04723 0.04760 0.04794 0.04809 0.04834 0.04841 0.04950 0.05234 0.05371 0.05459 0.05475 0.05476 0.05510 0.05555 0.05563 0.05568 0.05610 0.05637 0.05674 0.05825 0.06044 0.06167 0.08310 0.08357 0.08370 0.08406 0.08524 0.08630 0.09258 0.09396 0.11107 0.12132 0.12225 0.12245 0.12267 0.12339 0.12386 0.12754 0.12917 0.13694 0.15102 0.15696 0.15953 0.15954 0.15971 0.15995 0.15999 0.16000 0.16001 0.16006 0.16014 0.16023 0.16059 0.16090 0.16150 0.16923 0.18668 0.20602 0.21360 0.21909 0.21982 0.22009 0.22201 0.22795 0.22917 0.23688 0.24286 0.24856 0.26486 0.28042 0.28402 0.28826 0.28930 0.29026 0.29227 0.29247 0.29295 0.29628 0.29655 0.29759 0.30061 0.30963 0.31709 0.31941 0.32053 0.32170 0.32317 0.32407 0.32520 0.32588 0.32639 0.32671 0.32780 0.32813 0.32852 0.32886 0.32918 0.32932 0.32957 0.33044 0.33186 0.33391 0.33838 0.33942 0.33957 0.34094 0.34120 0.34140 0.34149 0.34158 0.34182 0.34194 0.34202 0.34209 0.34233 0.34310 0.34572 0.35214 0.40603 0.42679 0.56160 0.74151 RFO step: Lambda=-2.23223060D-08. 1 2 0.00087715 0.00000053 0.00000068 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 2.69459 2.80012 2.79615 2.48087 2.78835 2.94540 2.92203 2.93255 2.09498 2.91735 2.09231 2.09833 2.91595 2.09563 2.09123 2.92126 2.09992 2.09572 2.91753 2.09587 2.09669 2.09350 2.09100 2.08948 2.92162 2.09951 2.08185 2.92353 2.09671 2.08107 2.92186 2.10086 2.10805 2.91744 2.09807 2.09328 2.08954 2.09137 2.09157 2.08806 2.08972 2.08723 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0.00002 0.00004 0.00003 0.00003 0.00005 -0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 2.69456 2.80012 2.79605 2.48082 2.78828 2.94535 2.92200 2.93256 2.09495 2.91735 2.09232 2.09834 2.91594 2.09563 2.09123 2.92126 2.09992 2.09573 2.91752 2.09588 2.09669 2.09351 2.09099 2.08948 2.92163 2.09948 2.08184 2.92358 2.09675 2.08108 2.92184 2.10087 2.10808 2.91742 2.09807 2.09328 2.08954 2.09138 2.09158 2.08806 2.08974 2.08722 2.08809 2.08785 2.08989 2.91714 2.09224 2.09859 2.09106 2.08984 2.09191 2.11500 2.12572 2.04246 2.16037 1.90588 1.92279 1.87162 1.95054 1.90651 1.90474 2.00043 1.87992 1.88825 1.91205 1.90335 1.87588 2.21172 2.04851 2.02037 1.99271 1.89762 1.87382 1.90954 1.91272 1.87359 1.96964 1.91521 1.90846 1.90644 1.90168 1.85910 1.97282 1.90233 1.90613 1.91280 1.91189 1.85407 1.94668 1.93648 1.93881 1.88672 1.87580 1.87648 1.97349 1.94912 1.87455 1.90570 1.89259 1.86413 1.96946 1.93492 1.88961 1.90764 1.89236 1.86644 1.91112 1.92362 1.96681 1.88558 1.90549 1.86917 1.97441 1.89991 1.89108 1.91263 1.90975 1.87328 1.94732 1.93645 1.93763 1.88077 1.88090 1.87794 1.96156 1.91065 1.93247 1.87441 1.89055 1.89208 1.95106 1.93037 1.92079 1.88848 1.87899 1.89235 1.96914 1.89284 1.90534 1.91957 1.91232 1.86141 1.93431 1.94778 1.93891 1.88129 1.87726 1.88146 -0.66190 2.39891 2.47508 -0.74730 -2.16903 1.95650 -0.08181 0.97696 -1.18069 3.06419 -2.03762 2.09918 0.05698 1.09954 -1.04685 -3.08905 -0.20782 3.01343 -2.50710 1.70419 -0.38271 1.06335 -1.06930 -3.09218 -3.07139 1.07914 -0.94374 -1.00046 -3.13311 1.12720 -1.93890 1.13082 2.21246 -1.00101 0.10294 -3.11053 3.01211 0.87472 -1.14708 -1.14898 2.99681 0.97502 0.96157 -1.17582 3.08557 3.07944 0.94898 -1.08421 -1.08864 3.06409 1.03090 0.96003 -1.17043 3.07957 -1.06829 1.03626 3.12261 1.06258 -3.11605 -1.02971 3.11246 -1.06617 1.02017 3.12359 0.99208 -1.02653 -1.02421 3.12747 1.10886 1.00021 -1.13129 3.13328 3.13964 -1.04614 1.04125 -1.01792 1.07949 -3.11630 1.00980 3.10721 -1.08859 -1.15825 3.04364 0.95861 1.02312 -1.05818 3.13998 3.04811 0.96682 -1.11821 -1.09746 1.00811 3.09863 1.06404 -3.11357 -1.02305 3.09271 -1.08490 1.00562 1.16170 -2.99087 -0.95896 -3.02615 -0.89554 1.13637 -0.99914 1.13148 -3.11981 -3.13804 -1.00713 1.01458 1.02167 -3.13061 -1.10890 -1.02792 1.10299 3.12470 1.04306 3.13998 -1.04292 -1.07274 1.02418 3.12447 -3.11350 -1.01657 1.08372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.004199 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.613989e-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 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 10 11 5 12 4 5 6 19 7 20 21 9 22 23 8 24 25 14 26 27 32 33 34 15 28 29 16 30 31 13 35 36 17 37 38 39 40 41 42 43 44 45 46 47 18 48 49 50 51 52 1.4259 1.4818 1.4797 1.3128 1.4755 1.5586 1.5463 1.5518 1.1086 1.5438 1.1072 1.1104 1.5431 1.109 1.1066 1.5459 1.1112 1.109 1.5439 1.1091 1.1095 1.1078 1.1065 1.1057 1.5461 1.111 1.1017 1.5471 1.1095 1.1013 1.5462 1.1117 1.1155 1.5438 1.1103 1.1077 1.1057 1.1067 1.1068 1.105 1.1058 1.1045 1.105 1.1048 1.1059 1.5437 1.1072 1.1105 1.1065 1.1059 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 5 5 10 5 4 4 4 5 5 6 3 3 3 7 7 20 1 1 2 3 3 3 9 9 22 4 4 4 8 8 24 7 7 7 14 14 26 6 6 6 32 32 33 1 1 1 15 15 28 1 1 1 16 16 30 2 2 2 13 13 35 12 12 12 17 17 37 8 8 8 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 13 13 13 18 18 48 17 17 17 50 50 51 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 11 12 5 6 19 6 19 19 7 20 21 20 21 21 2 3 3 9 22 23 22 23 23 8 24 25 24 25 25 14 26 27 26 27 27 32 33 34 33 34 34 15 28 29 28 29 29 16 30 31 30 31 31 13 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 18 48 49 48 49 49 50 51 52 51 52 52 121.176 121.791 117.032 123.7823 109.1959 110.1749 107.2319 111.7578 109.2312 109.1375 114.6095 107.7124 108.1896 109.5566 109.0541 107.4808 126.7314 117.3671 115.7536 114.1766 108.7281 107.3637 109.4092 109.5871 107.3445 112.8552 109.731 109.3486 109.2307 108.9577 106.5161 113.0333 108.9969 109.213 109.5955 109.5438 106.2294 111.5375 110.9537 111.0852 108.1003 107.4744 107.5134 113.0723 111.6859 107.3995 109.1866 108.4354 106.805 112.8453 110.8581 108.2627 109.3052 108.4221 106.9405 109.4998 110.2099 112.6951 108.0368 109.1738 107.0958 113.127 108.8562 108.3517 109.5856 109.4202 107.3293 111.5746 110.951 111.017 107.7596 107.7674 107.5976 112.3924 109.4708 110.7229 107.396 108.3196 108.4063 111.7864 110.602 110.0565 108.2013 107.6586 108.422 112.8241 108.4509 109.1673 109.9832 109.5688 106.6508 110.829 111.6003 111.0918 107.7889 107.5585 107.7993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 5 5 5 11 11 11 5 5 5 10 10 10 12 12 5 5 5 5 5 5 6 6 6 19 19 19 4 4 6 6 19 19 4 4 4 5 5 5 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 2 2 2 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 48 48 48 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 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 17 17 17 17 17 17 17 17 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 5 5 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 3 2 3 15 28 29 15 28 29 16 30 31 16 30 31 1 3 13 35 36 7 20 21 7 20 21 7 20 21 1 2 1 2 1 2 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 32 33 34 32 33 34 32 33 34 14 26 27 14 26 27 14 26 27 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 17 37 38 17 37 38 17 37 38 18 48 49 18 48 49 18 48 49 50 51 52 50 51 52 50 51 -37.8725 137.4965 141.7636 -42.8674 -124.3442 112.0265 -4.7603 56.003 -67.6263 175.587 -116.6259 120.3889 3.3825 63.0246 -59.9607 -176.967 -11.9217 172.6444 -143.6734 97.6166 -21.9544 60.9369 -61.2573 -177.1612 -175.964 61.8418 -54.0621 -57.3019 -179.4961 64.6 -111.0678 64.8124 126.7808 -57.3391 5.9119 -178.208 172.6419 50.174 -65.6636 -65.77 171.7621 55.9245 55.1534 -67.3145 176.8479 176.4423 54.3758 -62.114 -62.3708 175.5627 59.0728 55.0127 -67.0538 176.4563 -61.2091 59.374 178.9127 60.886 -178.5308 -58.9921 178.3291 -61.0878 58.4509 178.9808 56.8542 -58.8033 -58.6717 179.2017 63.5442 57.3161 -64.8105 179.532 179.8846 -59.9417 59.6562 -58.3248 61.8489 -178.5532 57.854 178.0276 -62.3745 -66.385 174.364 54.9031 58.6091 -60.6419 179.8972 174.6283 55.3773 -64.0835 -62.858 57.7803 177.5585 60.9877 -178.3739 -58.5958 177.2253 -62.1364 57.6417 66.5795 -171.3447 -54.9271 -173.3721 -51.2963 65.1214 -57.2331 64.8428 -178.7396 -179.7978 -57.7055 58.1287 58.5354 -179.3723 -63.5381 -58.8946 63.1977 179.0318 59.7648 179.9099 -59.7527 -61.4612 58.6839 179.0213 -178.3878 -58.2427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:14,18,9,15,16,8,17,6,10,11,7,13,4,12,3,5,2,1/E:(4,5)(9,10)/CRV:16.3,17.2/rA:52NN2CCC3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s7;s6;s1;s1;s2;s12;s8;s10;s11;s13;s17;s3;s4;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4653655 0.2289948 0.2109681 -9.91219 -9.88540 -9.88184 -9.88014 -9.87913 -9.87893 -9.87700 -9.87336 -9.87209 -9.87207 -9.87039 -9.86832 -9.86804 -0.86205 -0.80168 -0.72949 -0.70881 -0.69675 -0.68893 -0.66511 -0.64987 -0.64215 -0.60134 -0.57318 -0.56971 -0.54415 -0.53533 -0.51266 -0.50497 -0.50275 -0.46049 -0.44652 -0.43105 -0.41836 -0.40046 -0.39845 -0.38853 -0.38490 -0.37699 -0.37380 -0.37180 -0.36931 -0.36549 -0.35651 -0.34706 -0.33791 -0.33443 -0.32764 -0.32358 -0.31592 -0.31361 -0.31261 -0.30689 -0.30085 -0.29635 -0.29049 -0.28271 -0.28251 -0.28052 -0.27295 -0.27122 -0.26648 -0.26307 -0.25574 -0.23129 -0.19159 -0.16265 -0.02267 0.05881 0.07616 0.08185 0.08968 0.09616 0.10073 0.10789 0.10944 0.11121 0.11739 0.11923 0.12462 0.12858 0.13153 0.13725 0.14021 0.14358 0.15146 0.15217 0.15804 0.16017 0.16690 0.17337 0.17557 0.17609 0.17734 0.18351 0.18527 0.18907 0.19136 0.19456 0.19613 0.19878 0.20364 0.20546 0.21013 0.21052 0.21781 0.22400 0.22729 0.22843 0.23075 0.23414 0.23851 0.24251 0.24510 0.24845 0.26100 0.26704 0.27346 0.27594 0.28028 0.28523 0.28638 0.29558 0.30243 0.30358 0.30738 0.31286 0.32371 0.33250 0.33914 0.33996 0.34739 0.35258 0.35779 0.36179 0.37326 0.37612 0.38951 0.39350 0.39870 0.40155 0.40878 0.41392 0.42725 0.43645 0.44281 0.45322 0.45530 0.47113 0.48308 0.48444 0.49968 0.50736 0.51436 0.52797 0.53031 0.54469 0.55046 0.56225 0.57202 0.59263 0.59872 0.61752 0.63482 0.64114 0.68248 0.70740 0.72798 0.75029 0.80146 0.80794 0.84728 0.86744 0.87927 0.88148 0.90261 0.91403 0.92380 0.94067 0.94899 0.96039 0.96348 0.97032 0.99394 1.00479 1.01604 1.02497 1.03586 1.04624 1.05415 1.06282 1.06507 1.07501 1.09277 1.09737 1.10104 1.10678 1.11334 1.11985 1.12937 1.13358 1.14527 1.15416 1.16668 1.17384 1.18008 1.18990 1.22254 1.22724 1.23301 1.25603 1.26349 1.28167 1.29337 1.30788 1.33137 1.34149 1.37483 1.39990 1.41897 1.43585 1.46423 1.53084 1.58017 1.60286 22.47142 22.51687 22.52486 22.57135 22.57377 22.60238 22.61713 22.63438 22.65582 22.66831 22.67226 22.68329 22.69260 22.69826 22.71373 22.73014 31.56330 31.62940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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-0.12627 0.16153 0.22648 0.25238 -0.08875 -0.06620 0.05897 -0.18117 0.12666 0.05820 -1.42182 -0.10007 -0.54695 -1.45654 -0.36297 -0.37975 0.50845 0.25161 0.45238 0.45293 0.99732 -0.52395 -0.15372 0.21742 -0.05050 -0.55500 -0.03642 0.27976 0.29788 0.30734 -0.36447 0.04546 0.04280 -0.01704 -0.24235 -0.11000 0.11612 0.01997 0.04412 -0.07936 0.13776 -0.02607 -0.02775 -0.08062 -0.00665 0.01356 -0.01716 0.01545 0.04023 0.01641 0.01875 -0.08543 -0.05625 -0.04027 -0.02875 0.01996 -0.00335 -0.00115 0.00843 -0.00024 0.00000 0.00003 0.00003 -0.00003 -0.00001 -0.00013 0.00001 0.00005 -0.00023 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00062 0.00180 -0.01100 0.03872 -0.02231 0.00916 -0.03664 -0.00741 0.05905 -0.03212 0.00325 0.06978 -0.05604 -0.00606 -0.05654 -0.03749 0.01124 -0.00373 -0.01186 -0.01136 0.02888 -0.02734 0.05210 0.01097 0.10976 -0.00581 0.04524 -0.02367 0.00192 0.01430 0.02195 -0.01445 -0.04415 -0.05389 -0.11411 -0.01266 -0.04571 0.06051 0.12900 0.02708 0.00183 -0.01378 0.03099 0.05489 0.00599 0.05570 0.09004 0.05430 -0.04159 0.01293 -0.01801 -0.01852 0.01010 0.00066 0.00909 0.01270 0.00676 0.00827 -0.01268 0.00221 -0.01711 -0.01052 -0.01255 0.00431 0.01465 0.00201 0.01109 0.00694 -0.00731 -0.02656 0.00056 0.01545 -0.00516 0.02332 0.01545 0.00054 0.02709 -0.01111 -0.00417 -0.01676 -0.01643 0.02418 0.04523 -0.05545 -0.08603 -0.01814 -0.05474 0.04667 -0.02183 -0.00848 -0.00630 0.02079 -0.04488 -0.03863 0.00632 0.02647 0.04762 -0.02201 0.03141 0.00950 0.01235 -0.00513 0.01167 0.02202 0.00940 0.03619 -0.00788 0.00940 -0.01897 -0.04236 0.00391 -0.06264 -0.02098 -0.00606 0.00688 -0.00501 -0.02268 0.00758 -0.04102 -0.01204 0.00322 0.01304 0.00679 0.00982 -0.01866 -0.01260 -0.00960 -0.03148 0.01071 0.00391 0.01878 0.01539 -0.00160 -0.01085 0.00764 0.00090 -0.00597 -0.05377 -0.00917 -0.02210 0.00056 -0.05507 -0.02349 0.00333 0.01481 -0.06081 0.05191 -0.02243 -0.00645 -0.05025 0.01640 0.00429 -0.06471 -0.01173 0.06208 0.00695 0.01303 0.05078 0.04143 0.06208 0.07463 0.03810 0.10192 0.03855 -0.15806 0.16767 0.16093 0.04606 -0.07894 -0.21194 0.00354 -0.06107 -0.09528 -0.15053 0.06828 0.15727 0.34217 0.50336 0.28501 0.55003 -0.25927 -0.20890 -0.49568 -0.46302 0.12537 0.18149 0.22047 -0.16859 -0.22682 0.21156 -0.01425 0.03672 -0.08194 -0.04214 0.03092 0.18461 0.07136 -0.38240 -0.38941 0.00708 -0.01344 -0.08854 -0.04356 -0.21862 0.07017 -0.09935 -0.19338 -0.21681 -0.09826 0.03960 -0.03447 0.03805 0.00332 0.01731 0.00194 -0.00385 0.00489 -0.00334 -0.00815 -0.00141 -0.00227 0.00410 0.00408 0.00187 -0.00261 0.00158 0.00018 -0.00092 -0.00053 -0.00140 -0.00006 -0.00017 -0.00014 0.00009 -0.00002 0.00019 -0.00017 -0.00017 0.00023 0.00006 -0.00028 -0.00003 -0.00008 -0.00003 -0.00003 0.00379 -0.00003 0.00007 -0.00163 -0.00223 0.00029 0.00430 -0.00278 0.00136 -0.00555 -0.00063 0.00727 -0.00446 0.00222 0.01745 -0.01910 -0.00276 -0.02079 -0.01229 0.00348 -0.00351 -0.00708 -0.00544 0.01413 -0.01423 0.02774 0.00401 0.06405 -0.00459 0.02639 -0.01351 0.00196 0.00681 0.01231 -0.00964 -0.02526 -0.03360 -0.07951 -0.00743 -0.03488 0.03859 0.09057 0.01781 0.00338 -0.01885 0.03294 0.06188 0.01053 0.05567 0.10131 0.05325 -0.05150 0.01868 -0.01751 -0.02159 0.00319 0.00886 0.00538 0.01963 -0.15876 0.01992 -0.17549 -0.01436 -0.55902 -0.34417 -0.35182 -0.05609 -0.13377 0.08262 0.36377 0.13446 0.21662 0.09596 -0.03779 0.16172 0.15167 0.21050 0.15063 -0.02834 0.42899 -0.25885 -0.21956 -0.20467 -0.20857 0.40962 0.67986 -0.85268 -1.05910 -0.03434 -0.53027 0.43683 -0.37843 -0.43263 -0.01060 0.33445 -0.28020 -0.32800 0.25765 0.47089 0.70358 -0.61811 0.26366 -0.16232 -0.16022 0.24217 0.44605 0.10536 0.05582 0.48763 0.05214 0.04200 0.05655 0.00847 0.03470 -0.00701 0.12025 -0.12044 -0.00474 0.10262 0.15756 -0.15587 -0.04926 -0.23243 0.05642 0.04385 -0.05329 0.32453 -0.22644 -0.02625 -0.08500 0.00756 -0.06136 0.17803 0.72102 -0.10469 -0.23336 -0.09566 0.08768 -0.11896 0.01784 -0.19702 -0.24709 -0.06855 -0.02344 -0.54791 -0.38298 0.08981 0.36393 -0.12692 -0.08235 0.06018 -0.00346 -0.24460 0.18040 -0.15980 0.03779 -0.19813 0.19357 0.09895 0.32343 0.36839 -0.34237 0.30529 -0.82936 0.06131 -0.15713 0.05912 0.19538 -0.46054 -0.42984 -0.01339 0.14329 1.04408 0.06560 -0.14429 0.10660 0.05669 -0.09522 -0.21108 -0.82125 -0.85102 -0.64624 -0.87758 0.50970 0.47698 0.97857 0.80011 -0.17669 -0.34059 -0.41362 0.31676 0.27081 -0.40447 -0.23353 0.07050 0.14265 -0.05391 0.00251 -0.11220 -0.02193 0.13527 0.09397 -0.10139 -0.00368 0.08834 0.02890 0.28869 -0.23393 0.00787 0.24705 0.19012 0.02020 -0.07976 0.07685 -0.07472 -0.00479 -0.07030 -0.00876 0.02474 -0.03251 0.02413 0.09057 0.01591 0.02636 -0.07706 -0.05250 -0.03798 -0.02083 0.01345 -0.00897 0.00648 0.00613 0.00377 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.3262 1.8618 0.6149 1.9877 -119.1661 -115.3606 -113.4515 1.9823 1.2010 0.4196 -3.1734 0.6322 2.5412 1.9823 1.2010 0.4196 7.9807 10.5444 7.1270 2.3041 -0.3643 -2.6850 0.3553 0.5590 -1.6855 -1.2980 -5362.2995 -1856.9694 -1531.1102 -8.5417 10.5878 -21.3149 -109.6986 -3.9892 -97.5814 -1191.6990 -1119.8207 -564.1864 -33.3255 -8.6303 -13.6395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:14,18,9,15,16,8,17,6,10,11,7,13,4,12,3,5,2,1/E:(4,5)(9,10)/CRV:16.3,17.2/rA:52NN2CCC3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s7;s6;s1;s1;s2;s12;s8;s10;s11;s13;s17;s3;s4;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4031652 0.2367226 0.2114231 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= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 75946 LenC2= 14180 LenP2D= 43886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.09D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 52 MxSgA2= 52. 1 Closed 1 0 1 -737.999647538007 -738.158828170945 -0.159180632938 -738.491215692023 -0.332387521078 -738.486629592123 0.004586099899 -738.527126586282 -0.040496994159 -738.527698558136 -0.000571971853 -738.527735926920 -0.000037368784 -738.527745194429 -0.000009267509 -738.528115377254 -0.000370182825 -738.528117596343 -0.000002219089 -738.528117456056 0.000000140287 -738.528117630512 -0.000000174456 -738.528117644169 -0.000000013657 -738.528117644718 -0.000000000549 -738.528117644755 -0.000000000037 -738.528117644747 0.000000000008 -738.528117645 16 7.348850992824e+02 -4.673378714295e+03 1.720039539768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206142 IEndB= 206142 NGot= 402653184 MDV= 402525435 LenX= 402525435 LenY= 402463490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28333051e-01 7.32497672e-01 2.41930222e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 7 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 1 1 1 1 1 1 1 1 1 1 1 0.013225222 -0.007683941 0.017264754 0.003059329 -0.008428794 0.007566298 0.007306496 -0.004748980 -0.008345166 -0.000882834 0.001221811 0.000941842 -0.016278485 0.017712363 -0.016944686 -0.000047538 -0.007182520 -0.000715101 0.000012894 -0.004158205 0.001737272 -0.000312176 0.000174649 0.000626588 0.005104691 -0.001986652 -0.002104384 -0.002626770 -0.001239937 -0.001232726 -0.014334558 0.003987171 -0.010154884 -0.003291050 -0.004182949 0.004752630 -0.003020128 -0.000018674 0.003112907 -0.004663867 -0.002646763 0.001987197 -0.002973288 0.000414667 -0.000023571 0.004535350 -0.001184536 0.000657532 -0.001785503 -0.000619349 -0.002699629 0.003526537 0.000193154 -0.003645684 0.002846028 -0.004598701 0.005136895 0.001417472 0.001935950 0.000332880 -0.001520932 0.000916742 -0.002390957 -0.001566815 0.000603598 -0.001387713 -0.001954430 0.002915362 0.001198781 -0.001072955 0.000300341 -0.001995962 -0.000284434 -0.001269623 0.000950232 0.001297628 -0.000101549 0.000563718 0.000070724 0.000012875 -0.001669724 -0.000896607 0.000294329 0.002055884 0.002444098 0.003174050 -0.004649145 0.001928317 -0.003547491 -0.001687473 0.000971571 0.001573853 0.004567093 -0.004358337 0.005078885 -0.004052711 0.003071384 0.002164497 0.003662103 0.004427410 -0.002505462 -0.004386172 0.001561405 0.000272192 -0.001918184 0.000609247 -0.001301330 -0.000142488 0.002795756 0.001798728 0.001907826 -0.001598424 0.002387066 -0.000258998 -0.005636745 -0.003975895 0.002595070 0.003008764 0.003350272 0.005427186 -0.002439555 0.004378332 -0.004761091 0.002257889 0.005934115 -0.001582879 -0.000718620 0.002066160 0.007528237 -0.002265768 -0.003470988 -0.001657337 0.000614485 0.002658963 0.006391493 0.001114997 -0.003704606 -0.001161335 0.001741719 0.005165804 -0.004705538 -0.000396327 -0.000512053 0.000672499 0.000224279 0.001715848 0.001674931 -0.001882943 -0.006109270 -0.001243304 0.005175943 0.002004655 -0.004590534 0.002459454 0.000771840 0.006795529 0.017712363 0.004526077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.541192253873 -738.541200541385 -0.000008287511 -738.541200495359 0.000000046025 -738.541200574217 -0.000000078858 -738.541200578618 -0.000000004401 -738.541200581026 -0.000000002408 -738.541200581127 -0.000000000100 -738.541200581125 0.000000000001 -738.541200581 8 7.344055343903e+02 -4.641229632547e+03 1.704280113510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206142 IEndB= 206142 NGot= 402653184 MDV= 402525435 LenX= 402525435 LenY= 402463490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.003370 -13.954655 -9.949113 -9.927068 -9.926815 -9.904145 -9.891514 -9.888366 -9.888253 -9.881382 -9.877467 -9.876663 -9.876065 -9.875028 -9.874099 -9.873922 -9.873659 -9.869599 -0.860794 -0.793162 -0.725371 -0.700701 -0.693984 -0.687777 -0.665710 -0.649241 -0.634229 -0.601806 -0.579072 -0.565393 -0.540423 -0.536651 -0.513458 -0.502706 -0.498975 -0.468897 -0.441789 -0.433930 -0.416014 -0.399955 -0.396830 -0.386553 -0.381059 -0.373088 -0.372003 -0.369732 -0.366446 -0.359142 -0.356855 -0.346000 -0.341463 -0.334542 -0.327449 -0.326662 -0.315950 -0.312807 -0.309548 -0.307292 -0.305451 -0.301280 -0.287660 -0.282673 -0.279653 -0.277065 -0.269028 -0.268333 -0.266124 -0.261875 -0.260852 -0.234163 -0.176072 -0.164159 -0.010118 0.058531 0.079257 0.084530 0.086812 0.093626 0.102098 0.104173 0.107574 0.111458 0.115732 0.117606 0.120555 0.126095 0.133580 0.137250 0.143414 0.146224 0.150694 0.155479 0.157597 0.160693 0.162719 0.166500 0.169092 0.173979 0.177583 0.177855 0.181822 0.185243 0.186543 0.192284 0.192726 0.193099 0.199780 0.200700 0.206603 0.211167 0.214469 0.217908 0.220599 0.222228 0.223879 0.230752 0.232944 0.241017 0.244989 0.251617 0.252784 0.260192 0.262082 0.275695 0.278512 0.282710 0.285412 0.291897 0.299294 0.305538 0.306795 0.315793 0.318440 0.321242 0.330510 0.336606 0.345306 0.352530 0.356685 0.359045 0.364351 0.372182 0.378866 0.384785 0.388991 0.391871 0.407184 0.413232 0.416999 0.429197 0.437179 0.443196 0.452766 0.465122 0.477464 0.487699 0.498012 0.500202 0.502991 0.513701 0.519109 0.519744 0.538543 0.547922 0.563678 0.588327 0.597468 0.615274 0.622098 0.639274 0.676307 0.716728 0.732797 0.753978 0.778057 0.818273 0.829138 0.867860 0.873047 0.887787 0.901574 0.906793 0.919777 0.938699 0.947734 0.962005 0.968326 0.978161 0.984428 1.006765 1.010425 1.018687 1.030482 1.039161 1.055122 1.059760 1.064329 1.071702 1.079080 1.089639 1.090652 1.095008 1.105483 1.112916 1.119207 1.122864 1.136028 1.144204 1.147208 1.161456 1.167102 1.191898 1.205060 1.209680 1.228204 1.237713 1.254412 1.265334 1.271093 1.296750 1.314769 1.323085 1.346001 1.369097 1.398357 1.438338 1.456143 1.519689 1.554574 1.601865 22.465602 22.512214 22.531412 22.562655 22.567981 22.591147 22.611920 22.628993 22.636536 22.649572 22.662863 22.670349 22.681510 22.692458 22.701075 22.725900 31.543122 31.635902 22.047493 22.045771 15.957467 15.958924 15.958873 15.958191 15.957330 15.957130 15.956668 15.958801 15.957910 15.957926 15.957285 15.957713 15.958889 15.957321 15.957489 15.957777 1.784551 1.866553 1.345570 1.364492 1.375318 1.415242 1.473041 1.378810 1.475136 1.421392 1.362143 1.494802 1.476265 1.414649 1.347707 1.249048 1.274104 1.300788 1.132948 1.070499 0.958283 0.971232 0.927307 1.051871 1.072975 1.023807 1.035013 1.130147 1.044221 1.052908 1.006329 1.139199 1.109753 1.136579 1.158728 1.107051 1.270579 1.160413 1.093117 1.159428 1.154648 1.113454 1.156502 1.184559 1.261916 1.263808 1.241834 1.090328 1.057762 1.183737 1.358946 1.484080 1.825655 1.774583 1.852456 0.995795 1.091025 1.065439 0.986038 1.106249 1.284190 1.143708 1.043401 1.031310 1.064411 1.144545 1.130189 1.191910 1.166448 0.943554 1.022633 1.137567 1.079393 1.085051 1.089235 1.088624 1.295809 1.017781 1.133291 1.146261 1.057296 1.121160 1.033375 1.021494 1.077633 0.979057 1.207166 1.203638 1.408411 1.233774 1.151653 1.254313 1.100629 1.219897 1.281337 1.344434 1.341074 1.391187 1.328039 1.410012 1.323598 1.365243 1.442177 1.381377 1.434730 1.486844 1.346694 1.279679 1.389852 1.374988 1.323541 1.466536 1.490994 1.673102 1.414866 1.481386 1.633993 1.736564 1.695912 1.607789 1.507923 1.650201 1.696883 2.013761 2.175618 1.559223 1.968304 2.021715 1.925957 2.045381 2.465093 2.322504 1.907001 2.121151 2.407412 1.865902 2.337599 2.425872 2.139348 1.832979 2.162609 2.247352 2.037424 2.167203 1.803157 2.765825 2.017198 2.071775 2.154731 2.171124 2.286156 1.787945 1.995178 2.065422 2.197312 2.014190 2.392613 2.463737 2.415632 2.967893 2.968878 2.949762 2.919256 2.799834 2.770345 2.878142 2.958642 3.024729 3.048998 2.891711 2.958499 2.924899 2.872589 2.891744 2.679716 2.808725 2.567984 2.746119 2.641957 2.772700 2.709816 2.769798 2.662140 2.723156 2.581252 2.681715 2.644754 2.610960 2.662085 2.642032 2.620735 2.764153 2.658423 2.571786 2.639679 2.599096 2.659639 2.693097 2.728107 2.627736 2.845356 2.719252 2.761526 2.737785 2.719597 2.789873 2.895225 2.797040 2.832840 3.822721 3.115688 4.198148 57.410458 57.412116 57.411485 57.409997 57.407605 57.406949 57.404895 57.404938 57.384983 57.382087 57.391752 57.388899 57.387574 57.373257 57.381563 57.377559 80.071186 80.068028 7.344055343903D+02 PT14677.800S Sat Jan 6 02:39:54 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.15938 0.83080 0.82574 0.77737 1.16697 0.90645 0.94472 0.40602 0.04526 0.08677 1.15967 0.83033 0.87497 0.72433 0.88472 1.13398 0.92865 0.13167 0.27456 0.04263 1.17432 0.81396 0.72519 0.59629 0.87317 0.89027 0.86072 0.02073 0.03816 0.02828 1.17430 0.81411 0.72393 0.64953 0.87293 0.87506 0.91097 0.10118 0.15558 0.18357 1.17452 0.81390 0.77187 0.39199 0.81252 0.82127 0.87339 0.16756 0.09241 0.07168 1.17428 0.81419 0.72313 0.63433 0.88576 0.88363 0.89248 0.12227 0.14778 0.14893 1.17428 0.81418 0.72454 0.61281 0.87584 0.88147 0.90539 0.06813 0.12626 0.17303 1.17428 0.81426 0.72423 0.60102 0.87397 0.88355 0.90374 0.07699 0.14381 0.16213 1.17422 0.81428 0.72478 0.68887 0.90582 0.90146 0.91385 0.19957 0.19162 0.21642 1.17433 0.81421 0.73222 0.62140 0.91395 0.92027 0.79237 0.12669 0.12128 0.08248 1.17433 0.81420 0.73086 0.63490 0.86281 0.86587 0.89710 0.09183 0.14557 0.16072 1.17431 0.81415 0.73084 0.66738 0.87474 0.92256 0.84406 0.11333 0.16899 0.11646 1.17431 0.81417 0.72582 0.61881 0.86558 0.89667 0.89491 0.05910 0.17035 0.15330 1.17423 0.81433 0.72651 0.67281 0.89693 0.90966 0.91169 0.18221 0.21044 0.21629 1.17422 0.81426 0.72473 0.69019 0.89402 0.90230 0.92524 0.18637 0.18233 0.22555 1.17421 0.81432 0.72661 0.67969 0.87460 0.93129 0.92217 0.12709 0.23094 0.22223 1.17428 0.81427 0.72603 0.59531 0.86889 0.89261 0.90085 0.06124 0.14438 0.16630 1.17422 0.81433 0.72574 0.68147 0.88941 0.90868 0.92135 0.16267 0.20322 0.22750 0.51117 0.29170 0.51131 0.26305 0.51571 0.28965 0.51602 0.28900 0.50937 0.26054 0.51468 0.29867 0.51647 0.27349 0.51498 0.28683 0.51517 0.29113 0.51714 0.29442 0.51362 0.27434 0.51403 0.27752 0.51328 0.25602 0.51635 0.27838 0.51731 0.25729 0.51524 0.26774 0.51137 0.27602 0.51635 0.29329 0.51521 0.30485 0.51009 0.27984 0.51602 0.26670 0.51533 0.27282 0.51535 0.27115 0.51640 0.27096 0.51388 0.27125 0.51059 0.25141 0.51563 0.27039 0.51535 0.23496 0.51262 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0.68656 0.88784 0.89683 0.91319 0.17559 0.19495 0.22528 0.51864 0.29343 0.51024 0.26564 0.51411 0.30298 0.51483 0.29081 0.50999 0.26036 0.51337 0.31343 0.51540 0.28244 0.51392 0.28636 0.51415 0.29417 0.51600 0.28005 0.51783 0.25210 0.51683 0.27133 0.51796 0.25530 0.51184 0.29040 0.51157 0.26025 0.51097 0.27392 0.51420 0.28716 0.51405 0.30190 0.51349 0.31198 0.51179 0.28626 0.51148 0.27313 0.51096 0.28011 0.51112 0.28081 0.51245 0.26978 0.50903 0.27290 0.50967 0.25502 0.51239 0.26829 0.50897 0.26637 0.50919 0.27433 0.51312 0.26197 0.51406 0.30710 0.51073 0.27849 0.51150 0.27644 0.51114 0.28565 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 N 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 H H H H H H H H H H H -0.169738 -0.066943 -0.076181 -0.427491 0.116955 -0.406189 -0.343708 -0.356904 -0.721462 -0.316897 -0.354919 -0.424847 -0.370143 -0.702212 -0.712641 -0.679984 -0.345134 -0.693859 0.187927 0.224114 0.182910 0.194359 0.229646 0.173191 0.202157 0.199721 0.191678 0.203950 0.230064 0.211842 0.226740 0.197752 0.228177 0.215107 0.198638 0.184054 0.174531 0.201951 0.215382 0.208929 0.208071 0.217773 0.218072 0.235309 0.219323 0.224656 0.216481 0.224902 0.178835 0.210782 0.212057 0.203217 0.00000 -2.64631451e-01 1.02418257e+00 3.10584904e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6726 2.6032 0.0789 2.6899 -119.6089 -114.7903 -113.0347 1.0002 0.8698 0.7241 -3.7976 1.0210 2.7766 1.0002 0.8698 0.7241 -7.1474 14.5974 3.9258 -6.2149 2.3384 -4.1056 -2.3771 3.7898 -2.8685 0.9615 -4992.9314 -2297.1977 -1586.9230 150.6176 21.4613 114.4345 -41.5780 9.5651 -21.8077 -1218.9771 -1077.2593 -641.6036 -4.9634 -4.2656 32.9403 0 -738.5412006 3.24E-9 9.159E-6 -2.8234087,0.7590733,2.0643354,0.7436285,0.6466514,0.5383288 C01 [X(C16H34N2)] -0.2646315 1.0241826 0.0310585 @ 0.000034756 0.000024332 -0.000009383 0.000007392 0.000035327 0.000002588 -0.000014222 0.000017683 0.000011592 0.000009632 0.000015438 -0.000006252 0.000004178 -0.000030627 -0.000001974 -0.000002360 -0.000014104 -0.000005330 -0.000004696 -0.000002703 0.000000387 -0.000001132 0.000000049 0.000005957 -0.000004890 0.000008706 -0.000005867 -0.000012962 0.000000719 -0.000000159 -0.000016554 -0.000043026 0.000022940 -0.000010324 -0.000022502 -0.000018799 -0.000001205 -0.000005321 -0.000002573 0.000001669 -0.000002184 0.000004673 -0.000002493 -0.000003385 0.000000382 0.000021317 0.000010131 0.000006478 -0.000008646 0.000004434 -0.000010494 0.000007783 -0.000004705 -0.000009021 0.000006312 -0.000009579 0.000001372 0.000000358 0.000000137 0.000002138 -0.000006627 -0.000001019 0.000000154 -0.000010818 0.000005433 -0.000000491 -0.000001564 0.000007000 0.000001576 -0.000001474 -0.000000552 0.000005574 0.000003443 -0.000000453 0.000008609 0.000002875 0.000000734 0.000004934 -0.000003908 0.000001758 0.000004741 0.000001760 -0.000002573 -0.000007703 0.000004033 0.000000460 0.000003417 -0.000002396 0.000001076 0.000009467 -0.000011045 -0.000001332 -0.000006159 -0.000010953 0.000006463 -0.000003118 -0.000006897 -0.000002322 -0.000002422 -0.000005378 0.000000445 -0.000005351 0.000010164 -0.000001503 0.000001941 0.000002257 0.000005282 -0.000001398 0.000003210 0.000000000 -0.000006507 0.000001460 -0.000002052 -0.000006531 0.000001661 -0.000002378 0.000007007 0.000005803 -0.000000531 0.000011821 -0.000001288 0.000003904 0.000007487 0.000006865 0.000001267 0.000000842 0.000003960 0.000001088 0.000011142 0.000005824 -0.000002566 0.000005958 -0.000000036 0.000005768 0.000008705 -0.000004394 0.000002170 -0.000001118 -0.000003287 0.000000449 0.000001171 -0.000001796 -0.000000880 -0.000005269 0.000003162 -0.000001088 -0.000006105 -0.000002720 -0.000002450 -0.000010061 -0.000000371 0.000000817 -0.000013399 0.000004563 -0.000001238 -0.000007567 220.18459999999993 AuxInfo=1/0/N:14,18,9,15,16,8,17,6,10,11,7,13,4,12,3,5,2,1/E:(4,5)(9,10)/CRV:16.3,17.2/rA:52NN2CCC3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s7;s6;s1;s1;s2;s12;s8;s10;s11;s13;s17;s3;s4;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000229099 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H34N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:14,18,9,15,16,8,17,6,10,11,7,13,4,12,3,5,2,1/E:(4,5)(9,10)/CRV:16.3,17.2/rA:52NN2CCC3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s7;s6;s1;s1;s2;s12;s8;s10;s11;s13;s17;s3;s4;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21726.inp" -scrdir="/scratch/" chk=000229099-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229099 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 14 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 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000070 0.091772 0.024011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.115981e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1464.0027776329 248 568 248 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C16H34N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:14,18,9,15,16,8,17,6,10,11,7,13,4,12,3,5,2,1/E:(4,5)(9,10)/CRV:16.3,17.2/rA:52NN2CCC3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s7;s6;s1;s1;s2;s12;s8;s10;s11;s13;s17;s3;s4;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4031652 0.2367227 0.2114231 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= 15576 NPrTT= 75946 LenC2= 14180 LenP2D= 43886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.09D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 52 MxSgA2= 52. 1 Closed 1 0 1 -738.026492559505 -738.157997310894 -0.131504751388 -738.452383704980 -0.294386394086 -737.598930585133 0.853453119847 -738.424359600470 -0.825429015336 -738.540578158622 -0.116218558152 -738.540903625595 -0.000325466973 -738.540978579801 -0.000074954206 -738.541085565988 -0.000106986187 -738.541087005812 -0.000001439824 -738.541086992084 0.000000013728 -738.541088073222 -0.000001081138 -738.541088329817 -0.000000256594 -738.541088333471 -0.000000003655 -738.541088333575 -0.000000000104 -738.541088333622 -0.000000000047 -738.541088334 16 7.344060161049e+02 -4.641230295990e+03 1.704280413918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206566 IEndB= 206566 NGot= 402653184 MDV= 402525011 LenX= 402525011 LenY= 402463066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 2.03D+02 6.42D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 3.02D+01 9.18D-01. 156 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 4.50D-02 1.52D-02. 155 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 7.35D-06 1.64D-04. 56 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.44D-10 1.09D-06. 3 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 9.31D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 682 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.018 8.640 191.254 -0.067 -0.284 180.023 288.383 22.273 317.904 19.849 11.411 297.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7566S Sat Jan 6 03:11:47 2018 -14.00335 -13.95463 -9.94910 -9.92707 -9.92681 -9.90415 -9.89151 -9.88836 -9.88826 -9.88137 -9.87746 -9.87666 -9.87605 -9.87502 -9.87410 -9.87393 -9.87367 -9.86960 -0.86078 -0.79316 -0.72536 -0.70070 -0.69398 -0.68778 -0.66571 -0.64924 -0.63423 -0.60180 -0.57907 -0.56539 -0.54042 -0.53665 -0.51346 -0.50270 -0.49898 -0.46889 -0.44178 -0.43393 -0.41601 -0.39995 -0.39683 -0.38656 -0.38106 -0.37308 -0.37201 -0.36973 -0.36644 -0.35914 -0.35685 -0.34600 -0.34146 -0.33454 -0.32745 -0.32666 -0.31595 -0.31281 -0.30955 -0.30730 -0.30545 -0.30128 -0.28766 -0.28267 -0.27965 -0.27706 -0.26903 -0.26833 -0.26612 -0.26187 -0.26085 -0.23416 -0.17606 -0.16416 -0.01012 0.05854 0.07926 0.08453 0.08681 0.09363 0.10210 0.10418 0.10757 0.11146 0.11574 0.11761 0.12056 0.12609 0.13358 0.13726 0.14342 0.14623 0.15069 0.15547 0.15760 0.16069 0.16272 0.16650 0.16909 0.17398 0.17758 0.17786 0.18182 0.18524 0.18655 0.19228 0.19272 0.19310 0.19978 0.20070 0.20660 0.21116 0.21447 0.21791 0.22060 0.22223 0.22388 0.23075 0.23295 0.24102 0.24499 0.25162 0.25279 0.26019 0.26208 0.27570 0.27851 0.28272 0.28541 0.29189 0.29929 0.30555 0.30680 0.31580 0.31843 0.32124 0.33051 0.33661 0.34532 0.35253 0.35669 0.35905 0.36435 0.37219 0.37887 0.38477 0.38899 0.39187 0.40718 0.41324 0.41700 0.42920 0.43716 0.44321 0.45277 0.46513 0.47747 0.48770 0.49801 0.50021 0.50300 0.51369 0.51914 0.51975 0.53855 0.54792 0.56370 0.58829 0.59748 0.61528 0.62214 0.63927 0.67632 0.71676 0.73284 0.75397 0.77811 0.81831 0.82917 0.86786 0.87306 0.88779 0.90158 0.90679 0.91979 0.93873 0.94774 0.96201 0.96832 0.97816 0.98442 1.00678 1.01042 1.01870 1.03049 1.03917 1.05512 1.05977 1.06433 1.07171 1.07907 1.08964 1.09065 1.09501 1.10548 1.11292 1.11921 1.12287 1.13603 1.14420 1.14721 1.16145 1.16710 1.19190 1.20506 1.20967 1.22820 1.23772 1.25441 1.26533 1.27110 1.29675 1.31477 1.32308 1.34600 1.36910 1.39835 1.43833 1.45615 1.51970 1.55460 1.60186 22.46561 22.51222 22.53141 22.56265 22.56799 22.59115 22.61192 22.62900 22.63654 22.64957 22.66287 22.67035 22.68152 22.69245 22.70109 22.72591 31.54314 31.63593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 N 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 H H H H H H H H H H H -0.169525 -0.066925 -0.075849 -0.427688 0.116865 -0.406184 -0.343585 -0.356899 -0.721572 -0.317107 -0.354863 -0.424751 -0.370321 -0.702157 -0.712585 -0.680055 -0.345106 -0.693815 0.187912 0.224109 0.182906 0.194353 0.229595 0.173158 0.202125 0.199711 0.191667 0.203952 0.230072 0.211812 0.226749 0.197782 0.228209 0.215131 0.198631 0.183984 0.174558 0.201988 0.215371 0.208906 0.208056 0.217759 0.218066 0.235310 0.219335 0.224654 0.216498 0.224920 0.178824 0.210767 0.212051 0.203204 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 N N C C C C C C C C C C C C C C C C -0.169525 -0.066925 0.112063 -0.020674 0.116865 0.017764 0.031698 0.034480 -0.080451 0.116917 0.083698 -0.042136 0.006225 -0.069824 -0.041450 -0.019568 0.058638 -0.067793 0.00000 3.53193022e-01 9.95987204e-01 5.57319130e-02 2.06018487e+02 8.64017897e+00 1.91254238e+02 -6.74082972e-02 -2.83835185e-01 1.80023121e+02 -13.5374 -9.0847 -0.0002 0.0002 0.0004 6.8637 19.9942 23.8724 35.2262 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 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