Gaussian 09 GINC-KIMIK2079 CBGUSER 000216078 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.26229999999975 0 1 AuxInfo=1/0/N:26,27,24,25,20,21,22,23,17,18,9,7,6,14,13,19,11,8,12,4,16,5,10,15,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3/rA:50OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s8;s1s10;s2s14s15;s11;s12;s13;s17;s18s20;s19;s19;s22;s23;s2;s24s25;s4;s6;s6;s7;s7;s9;s9;s13;s13;s14;s17;s18;s20;s21;s22;s23;s1;s24;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1943.inp" -scrdir="/scratch/" chk=000216078.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 000216078 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 16 16 14 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 26 27 15 44 16 26 4 7 13 5 6 28 8 10 11 29 30 9 31 32 9 14 33 34 12 15 12 17 18 19 35 36 16 37 16 20 38 21 39 22 23 21 40 41 24 42 25 43 27 45 27 46 47 48 49 50 1.376 0.9991 1.385 1.4476 1.5053 1.4987 1.5032 1.5199 1.5472 1.127 1.3955 1.4242 1.5011 1.1078 1.1125 1.5342 1.1133 1.1113 1.5011 1.4112 1.1142 1.1071 1.4751 1.4003 1.4173 1.3975 1.4016 1.5104 1.1191 1.1127 1.3843 1.0851 1.4247 1.3993 1.0877 1.3989 1.0941 1.4034 1.4026 1.3957 1.0883 1.088 1.3964 1.0915 1.3982 1.0876 1.3993 1.0886 1.3979 1.0884 1.0941 1.0976 1.0939 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 4 4 7 3 3 3 5 5 6 4 4 8 4 4 4 11 11 29 3 3 3 9 9 31 5 5 9 7 7 7 8 8 33 5 5 12 6 6 12 10 10 11 3 3 3 19 19 35 8 8 16 1 1 10 2 2 14 11 11 20 12 12 21 13 13 22 17 17 21 18 18 20 19 19 24 19 19 25 22 22 27 23 23 27 2 2 2 47 47 48 24 24 25 1 2 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 44 26 7 13 13 5 6 28 6 28 28 8 10 10 11 29 30 29 30 30 9 31 32 31 32 32 9 14 14 8 33 34 33 34 34 12 15 15 12 17 17 11 18 18 19 35 36 35 36 36 16 37 37 10 16 16 14 15 15 20 38 38 21 39 39 22 23 23 21 40 40 20 41 41 24 42 42 25 43 43 27 45 45 27 46 46 47 48 49 48 49 49 25 50 50 110.601 117.175 110.9067 110.5648 110.2803 112.7237 108.8569 111.1512 108.3177 106.887 108.7952 121.9339 116.8663 121.1974 109.201 110.5493 109.6768 111.8937 110.102 105.3555 108.7201 108.2624 112.9911 109.5973 110.1976 107.0089 120.587 120.6422 118.7348 111.999 109.298 109.5423 108.1921 111.3672 106.2513 119.425 117.7244 122.7954 119.0168 120.7806 120.2 118.5983 122.4829 118.9169 110.6224 108.076 112.7328 108.0724 110.9456 106.1445 118.7027 119.8672 121.4301 119.431 120.0127 120.5562 126.9397 111.9107 121.1481 120.1355 120.1494 119.715 120.5471 120.0359 119.4168 120.4939 119.7933 119.6926 119.9787 119.8417 120.1789 120.1881 119.6625 120.149 120.0649 119.3576 120.5732 119.9912 120.3657 119.643 120.1977 119.8535 119.9488 120.239 119.7876 119.9734 109.9479 101.809 110.4199 111.0612 111.9311 111.2306 119.8139 120.0722 120.1139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 26 26 16 16 16 7 7 7 13 13 13 4 4 4 13 13 13 4 4 4 7 7 7 3 3 6 6 28 28 3 3 3 5 5 5 28 28 28 4 4 10 10 4 4 8 8 4 4 29 29 30 30 3 3 3 31 31 31 32 32 32 5 5 5 14 14 14 5 5 9 9 5 5 15 15 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 3 3 35 35 36 36 8 8 37 37 1 1 10 10 11 11 38 38 12 12 39 39 13 13 23 23 13 13 22 22 17 17 40 40 19 19 42 42 19 19 43 43 22 22 45 45 23 23 46 46 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 15 15 16 16 26 26 26 4 4 4 4 4 4 7 7 7 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 10 16 14 15 47 48 49 5 6 28 5 6 28 9 31 32 9 31 32 19 35 36 19 35 36 8 10 8 10 8 10 11 29 30 11 29 30 11 29 30 9 14 9 14 12 15 12 15 12 17 12 17 12 17 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 16 37 16 37 11 18 11 18 1 16 1 16 10 18 10 18 20 38 20 38 21 39 21 39 22 23 22 23 22 23 2 15 2 15 2 14 2 14 21 40 21 40 20 41 20 41 24 42 24 42 25 43 25 43 18 41 18 41 27 45 27 45 27 46 27 46 25 50 25 50 24 50 24 50 -174.0336 5.8776 11.4515 -168.9876 -66.2552 175.9407 57.7378 45.8667 166.0716 -74.1141 168.5238 -71.2713 48.543 -65.582 175.4219 57.0867 171.5961 52.6 -65.7352 167.7268 49.5956 -67.3975 -69.2514 172.6174 55.6243 -15.4214 165.1359 -135.9359 44.6215 106.9876 -72.455 177.7463 54.226 -61.5204 -59.362 177.1178 61.3714 56.4805 -67.0398 177.2138 4.6468 -177.5623 -175.9345 1.8564 -4.7781 177.8478 175.7749 -1.5992 37.1186 -142.296 159.8387 -19.576 -83.3546 97.2308 53.1009 -66.7822 177.1827 171.2565 51.3734 -64.6617 -71.2383 168.8787 52.8435 -23.5568 96.9709 -146.6129 158.6107 -80.8616 35.5546 -0.6292 179.4132 177.202 -2.7556 -21.2063 159.3021 156.0284 -23.4632 -179.9102 0.1791 2.8107 -177.1 3.2128 -177.2772 -177.3692 2.1409 178.2541 -1.6438 -1.1536 178.9485 177.9082 -1.8986 -1.5819 178.6113 -45.1775 136.4624 72.9559 -105.4042 -171.0619 10.578 178.7313 -0.7928 -1.3118 179.1641 1.5186 -178.8914 -178.5712 1.0188 -0.4207 179.8743 179.4777 -0.2273 0.0321 -179.7235 179.8401 0.0845 -178.3123 2.4379 0.0495 -179.2003 178.1413 -1.7634 -0.232 179.8633 0.9872 -179.2584 -179.3088 0.4456 0.1619 -179.9093 179.4025 -0.6687 0.2043 -179.8278 -179.8902 0.0776 -0.1903 179.8127 179.8809 -0.1161 0.0069 -179.9961 -179.9609 0.0361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 21736 NPrTT= 111321 LenC2= 18145 LenP2D= 56142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.96D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00543 0.00647 0.00706 0.00814 0.00992 0.01220 0.01349 0.01455 0.01491 0.01544 0.01627 0.01736 0.01741 0.01848 0.01857 0.01982 0.02013 0.02037 0.02069 0.02075 0.02089 0.02094 0.02103 0.02105 0.02108 0.02111 0.02112 0.02115 0.02120 0.02123 0.02127 0.02134 0.02152 0.02158 0.03258 0.03842 0.04305 0.04518 0.04904 0.05204 0.05504 0.05808 0.06076 0.06284 0.06580 0.08604 0.08891 0.08953 0.09159 0.09422 0.09995 0.10067 0.10581 0.11404 0.13379 0.15442 0.15825 0.15898 0.15948 0.15968 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16011 0.16023 0.16138 0.16502 0.18375 0.20091 0.21097 0.21951 0.21997 0.22008 0.22319 0.22687 0.23130 0.23459 0.23578 0.24195 0.24537 0.24689 0.24952 0.25246 0.25553 0.26607 0.27122 0.28018 0.29021 0.29504 0.30867 0.31014 0.31420 0.31547 0.31929 0.32134 0.32243 0.32320 0.32371 0.32428 0.32783 0.32901 0.33094 0.33493 0.33978 0.34310 0.34350 0.34437 0.34655 0.34979 0.35000 0.35020 0.35060 0.35073 0.35090 0.35134 0.35492 0.36538 0.38145 0.39352 0.39762 0.40841 0.41631 0.41686 0.41839 0.43648 0.43736 0.44568 0.45044 0.45527 0.45581 0.45750 0.45963 0.46022 0.47201 0.47552 0.48085 0.49719 0.51802 0.54814 RFO step: Lambda=-1.01770385D-07. 1 2 0.00096177 0.00000054 0.00000019 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 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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2.80600 2.80633 2.90013 2.92543 2.12651 2.66739 2.72209 2.86853 2.08613 2.09542 2.89529 2.08657 2.11727 2.87146 2.68255 2.09415 2.09240 2.81475 2.67790 2.70460 2.66747 2.68848 2.88508 2.08894 2.11651 2.64431 2.06907 2.69040 2.67065 2.07309 2.66625 2.06148 2.67965 2.67686 2.67022 2.07092 2.07089 2.66878 2.07070 2.67222 2.07438 2.67465 2.07175 2.67177 2.07137 2.09162 2.07846 2.09170 2.07107 1.87173 2.05343 1.96102 1.96303 1.92946 1.97412 1.95742 1.91717 1.87149 1.86860 1.86990 2.12482 2.04240 2.11595 1.90200 1.94906 1.88284 1.91578 1.94316 1.87111 1.92022 1.88468 1.94010 1.92362 1.91835 1.87616 2.10044 2.09505 2.08765 1.93829 1.89370 1.91740 1.91760 1.92549 1.86983 2.08284 2.05303 2.14671 2.07017 2.11778 2.09519 2.05937 2.15567 2.06808 1.97279 1.88922 1.94669 1.89296 1.90571 1.85170 2.08256 2.08406 2.11656 2.13199 2.04526 2.10564 2.20693 1.96239 2.11383 2.11087 2.07864 2.09367 2.11014 2.08155 2.09143 2.10485 2.10313 2.07443 2.08199 2.09871 2.10246 2.10004 2.08660 2.09655 2.10403 2.06486 2.11419 2.10710 2.08636 2.08972 2.09925 2.09137 2.09257 2.09593 2.09219 2.09505 1.93533 1.84288 1.93579 1.91622 1.91499 1.91753 2.08559 2.09944 2.09815 -3.07688 0.03870 0.02279 -3.11058 -1.08186 3.12678 1.05042 0.73737 2.85667 -1.34915 2.92800 -1.23588 0.84148 -1.13280 3.05027 0.99630 2.94157 0.84145 -1.21251 2.82314 0.72597 -1.30479 -1.25235 2.93366 0.90291 -0.19222 2.95480 -2.35926 0.78775 1.92200 -1.21417 3.03059 0.91122 -1.14059 -1.07540 3.08841 1.03661 0.92564 -1.19373 3.03765 0.03509 -3.11691 -3.11216 0.01904 -0.07053 3.10752 3.07645 -0.02868 0.70062 -2.43029 2.84013 -0.29078 -1.37408 1.77819 0.92919 -1.18015 3.06418 3.00562 0.89628 -1.14258 -1.21278 2.96107 0.92222 -0.39904 1.69614 -2.52934 2.75290 -1.43509 0.62261 -0.00087 3.13839 3.13040 -0.01352 -0.37447 2.77950 2.72860 -0.40061 3.13551 0.02081 0.03182 -3.08289 0.03135 -3.12199 -3.12079 0.00906 3.12790 -0.01080 -0.00286 -3.14156 3.12364 -0.00557 -0.00551 -3.13473 -0.66110 2.52348 1.43393 -1.66467 -2.83881 0.34577 -3.13961 -0.00689 0.00436 3.13708 0.01435 -3.11952 3.13035 -0.00352 -0.00704 -3.14114 3.13164 -0.00246 -0.00434 3.13959 3.12480 -0.01446 -3.09422 0.06221 0.00508 -3.12167 3.09070 -0.05298 -0.00865 3.13086 0.01062 -3.13332 -3.13848 0.00076 0.00178 -3.14108 3.12811 -0.01475 0.00535 3.14114 -3.13415 0.00164 -0.00515 3.14108 3.13771 0.00075 0.00162 3.13857 -3.13416 0.00279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000014 0.005366 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.527414e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 26 27 15 44 16 26 4 7 13 5 6 28 8 10 11 29 30 9 31 32 9 14 33 34 12 15 12 17 18 19 35 36 16 37 16 20 38 21 39 22 23 21 40 41 24 42 25 43 27 45 27 46 47 48 49 50 1.4037 0.9963 1.4154 1.4618 1.4889 1.4848 1.4849 1.5347 1.5482 1.1253 1.4115 1.4405 1.518 1.1039 1.1089 1.5322 1.1042 1.1204 1.5195 1.4196 1.1082 1.1073 1.4895 1.4171 1.4312 1.4116 1.4227 1.5268 1.1055 1.12 1.3993 1.0949 1.4237 1.4133 1.097 1.4109 1.0909 1.418 1.4165 1.413 1.0959 1.0959 1.4123 1.0958 1.4141 1.0977 1.4154 1.0963 1.4138 1.0961 1.1068 1.0999 1.1069 1.096 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 4 4 7 3 3 3 5 5 6 4 4 8 4 4 4 11 11 29 3 3 3 9 9 31 5 5 9 7 7 7 8 8 33 5 5 12 6 6 12 10 10 11 3 3 3 19 19 35 8 8 16 1 1 10 2 2 14 11 11 20 12 12 21 13 13 22 17 17 21 18 18 20 19 19 24 19 19 25 22 22 27 23 23 27 2 2 2 47 47 48 24 24 25 1 2 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 44 26 7 13 13 5 6 28 6 28 28 8 10 10 11 29 30 29 30 30 9 31 32 31 32 32 9 14 14 8 33 34 33 34 34 12 15 15 12 17 17 11 18 18 19 35 36 35 36 36 16 37 37 10 16 16 14 15 15 20 38 38 21 39 39 22 23 23 21 40 40 20 41 41 24 42 42 25 43 43 27 45 45 27 46 46 47 48 49 48 49 49 25 50 50 107.2424 117.6584 112.3704 112.4809 110.5701 113.1071 112.1509 109.8573 107.2242 107.0689 107.1262 121.7405 117.0227 121.236 108.9711 111.6677 107.8741 109.78 111.3401 107.2026 110.022 107.9879 111.1659 110.21 109.9111 107.4926 120.3484 120.0372 119.6117 111.0617 108.4977 109.8578 109.8671 110.3296 107.1281 119.3331 117.6291 123.003 118.6069 121.3454 120.0448 117.9939 123.5082 118.4945 113.0389 108.2414 111.5434 108.4558 109.1898 106.0859 119.3236 119.4063 121.27 122.1472 117.1892 120.6468 126.4464 112.4423 121.1097 120.9415 119.1021 119.9562 120.9019 119.2661 119.8282 120.5979 120.5007 118.8567 119.2928 120.2464 120.4594 120.3207 119.5576 120.1216 120.5524 118.3071 121.135 120.7268 119.5433 119.7298 120.2781 119.8286 119.8933 120.0888 119.8728 120.0375 110.8894 105.5982 110.9123 109.7852 109.7198 109.8616 119.4952 120.2878 120.2165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 26 26 16 16 16 7 7 7 13 13 13 4 4 4 13 13 13 4 4 4 7 7 7 3 3 6 6 28 28 3 3 3 5 5 5 28 28 28 4 4 10 10 4 4 8 8 4 4 29 29 30 30 3 3 3 31 31 31 32 32 32 5 5 5 14 14 14 5 5 9 9 5 5 15 15 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 3 3 35 35 36 36 8 8 37 37 1 1 10 10 11 11 38 38 12 12 39 39 13 13 23 23 13 13 22 22 17 17 40 40 19 19 42 42 19 19 43 43 22 22 45 45 23 23 46 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 15 15 16 16 26 26 26 4 4 4 4 4 4 7 7 7 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 10 16 14 15 47 48 49 5 6 28 5 6 28 9 31 32 9 31 32 19 35 36 19 35 36 8 10 8 10 8 10 11 29 30 11 29 30 11 29 30 9 14 9 14 12 15 12 15 12 17 12 17 12 17 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 16 37 16 37 11 18 11 18 1 16 1 16 10 18 10 18 20 38 20 38 21 39 21 39 22 23 22 23 22 23 2 15 2 15 2 14 2 14 21 40 21 40 20 41 20 41 24 42 24 42 25 43 25 43 18 41 18 41 27 45 27 45 27 46 27 46 25 50 25 50 24 50 24 -176.2756 2.2431 1.2958 -178.2367 -61.9549 179.1827 60.2169 42.2607 163.6799 -77.3033 167.8175 -70.7633 48.2535 -64.8952 174.7804 57.0956 168.5134 48.1889 -69.4958 161.7105 41.553 -74.7915 -71.7595 168.0829 51.7385 -11.0234 169.2833 -135.1803 45.1263 110.1303 -69.563 173.6323 52.1906 -65.3582 -61.6297 176.9286 59.3799 53.0213 -68.4204 174.0308 2.0048 -178.5977 -178.3147 1.0829 -4.0154 178.0692 176.2896 -1.6258 40.1597 -139.2152 162.7438 -16.6311 -78.7056 101.9195 53.2071 -67.6463 175.545 172.1797 51.3263 -65.4824 -69.5256 169.621 52.8123 -22.8392 97.2037 -144.903 157.7606 -82.1965 35.6968 -0.0527 179.8182 179.3493 -0.7798 -21.48 159.211 156.3177 -22.9913 179.644 1.1755 1.811 -176.6574 1.7963 -178.8592 -178.8204 0.5241 179.2001 -0.6365 -0.166 -180.0025 178.9859 -0.3068 -0.3198 -179.6125 -37.8804 144.5788 82.1545 -95.3863 -162.667 19.7922 -179.8863 -0.391 0.2452 179.7406 0.8234 -178.7373 179.3657 -0.1951 -0.4055 -179.9729 179.4297 -0.1378 -0.2489 179.8856 179.0399 -0.8257 -177.2872 3.5639 0.2935 -178.8554 177.0842 -3.0333 -0.4989 179.3835 0.6117 -179.5235 -179.8218 0.043 0.1014 -179.9695 179.226 -0.8449 0.3097 179.9775 -179.5726 0.0953 -0.2952 179.9707 179.7758 0.0416 0.0913 179.8256 -179.576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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8.410092 7.249321 9.668358 9.013515 9.920442 4.732858 9.726754 10.814362 10.831043 9.556305 11.197677 3.450205 10.877625 11.628540 3.919686 2.178375 3.439250 1.096130 12.563987 2.179888 7.274748 7.055487 7.901066 5.125199 6.259315 7.180476 7.620343 5.183107 4.738380 9.958444 9.067139 11.957278 11.412554 12.665392 5.015178 2.504439 12.754404 4.346781 0.000000 4.614639 2.125023 7.132082 6.685507 5.222774 7.625833 6.396659 4.283159 5.081100 5.177093 7.669290 6.565675 8.534134 2.917641 4.094754 2.782029 8.976533 7.064961 9.376827 9.340685 8.470892 9.383499 10.435371 10.435491 11.395808 1.106831 11.400267 7.030213 8.663328 7.489356 7.134915 6.379934 5.493707 4.690369 9.098136 8.688452 2.435526 9.835403 6.506830 10.417878 8.997600 8.704533 10.637948 4.038539 10.634127 12.259179 0.000000 4.445355 2.052130 8.275902 7.655558 6.124793 8.317473 7.767383 5.410785 6.413822 5.730428 8.157898 6.957911 9.723547 4.001484 4.410553 3.343700 9.362607 7.225163 10.611333 9.555190 8.569448 10.508666 11.774405 11.575737 12.740954 1.099889 12.653818 8.070188 9.407089 8.063434 8.560498 7.850830 6.672598 6.211765 10.149495 9.982886 3.743403 10.281250 6.537357 10.588167 8.961031 9.707853 12.030290 3.594589 11.677582 13.662776 1.805268 0.000000 4.580128 2.125350 7.059669 6.669468 5.200315 7.353489 6.528898 4.267883 5.065237 5.144284 7.491860 6.508322 8.535744 2.910070 4.069640 2.770005 8.794578 7.109596 9.256351 9.239867 8.475938 9.007724 10.444721 9.990175 11.308194 1.106887 11.104829 7.268743 8.403895 6.961797 7.218160 6.810900 5.126669 4.906484 9.019470 8.916668 2.445108 9.592100 6.665895 10.306333 9.063104 8.187123 10.816206 3.987332 10.018994 12.256952 1.810261 1.806159 0.000000 12.305373 12.177819 6.224305 7.623564 8.645106 7.928738 6.389048 8.520720 7.293192 9.958096 9.412146 10.327019 5.468504 9.735184 10.997643 10.888616 10.044157 11.696537 3.942679 11.446006 12.200703 3.445998 3.444379 2.183842 2.181673 12.435688 1.095968 8.079765 7.409198 7.807003 5.473308 7.048233 6.846468 7.721925 5.883337 5.939825 9.859163 9.542319 12.453006 12.026474 13.285255 4.361132 4.348556 12.871136 2.514531 2.514084 12.266476 13.517680 11.921486 0.000000 0.2849769 0.1123425 0.0843170 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= 299 299 299 299 300 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 21736 NPrTT= 111321 LenC2= 18066 LenP2D= 55808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.10D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 299 299 299 299 299 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1131.65294481476 -1131.77953732034 -0.126592505584 -1131.98459583512 -0.205058514780 -1132.00130803674 -0.016712201620 -1132.03183701924 -0.030528982497 -1132.03382064727 -0.001983628026 -1132.03392049457 -0.000099847306 -1132.03395085227 -0.000030357695 -1132.03390414219 0.000046710077 -1132.03392469449 -0.000020552294 -1132.03391757542 0.000007119068 -1132.03392607186 -0.000008496440 -1132.03392632204 -0.000000250186 -1132.03392632394 -0.000000001899 -1132.03392632416 -0.000000000212 -1132.03392632414 0.000000000017 -1132.03392632417 -0.000000000028 -1132.03392632 17 1.127212477713e+03 -7.337662599829e+03 2.727351582749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 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. -4.33753720e-02 1.39981187e+00 3.58157837e-02 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 8 8 7 6 6 6 6 6 6 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 -0.025254388 0.004895741 -0.005174348 -0.011939739 -0.000403460 -0.001854794 -0.003234263 -0.002981360 0.016576513 0.011059835 0.000086422 -0.009116309 0.003241511 -0.004044012 0.000235596 0.004835662 0.002652453 -0.002730880 0.006700858 0.001925431 -0.011372387 0.002223847 0.006564908 0.001038978 0.010606127 0.004577789 -0.002606954 0.004951669 -0.002453621 0.000373604 0.006978163 -0.002079818 -0.000588160 0.002758265 0.007795194 0.000834316 -0.008151415 -0.003624614 -0.011567823 0.003364307 -0.000436393 -0.000247401 0.009847244 0.006117820 0.003160662 -0.004734366 -0.016874174 0.001028055 0.000944130 -0.002852610 -0.000266091 -0.015662536 -0.000470922 0.005660311 -0.007260787 -0.004298048 0.008738071 0.000006925 -0.012591735 -0.002330894 -0.007963724 -0.000873118 0.002572497 -0.006471032 -0.000266462 -0.006290717 0.000355634 -0.000908354 0.002486557 0.000777743 0.002588391 -0.009077890 0.008854749 -0.000334791 0.006557058 -0.014067516 -0.003296661 0.001565361 0.009627529 0.002662963 -0.003152684 0.002530843 -0.001169774 -0.002551062 -0.005447641 -0.001231625 0.000881485 0.000631411 0.004052378 0.003213192 -0.004738539 -0.002753857 0.000295676 -0.002252810 -0.002875060 0.003810283 0.002100097 -0.001328511 0.003617285 -0.001124797 0.000053711 0.000798475 0.000755978 0.007773456 0.003728825 -0.000208369 0.001880778 0.002855761 0.001698302 0.006169681 -0.000206307 0.005450137 -0.002428277 -0.001061188 0.003265175 -0.002067143 -0.001272550 -0.000795442 -0.005554317 -0.000209111 -0.004606089 -0.002270022 0.001414097 -0.002870340 0.000087664 -0.000241380 -0.002000050 -0.001658869 0.005786946 0.006030375 -0.000833419 0.001684593 0.000845034 0.001366674 -0.004955358 0.004342172 0.000201557 0.003150008 0.003325721 0.006952677 0.003685623 0.000764328 0.008853023 -0.001454208 0.004615515 0.004083840 -0.005705336 0.005294554 0.001618478 -0.001715996 0.025254388 0.005587358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1132.04527323630 -1132.04528849743 -0.000015261133 -1132.04528820697 0.000000290459 -1132.04528861587 -0.000000408896 -1132.04528862645 -0.000000010584 -1132.04528863043 -0.000000003977 -1132.04528863052 -0.000000000097 -1132.04528863050 0.000000000021 -1132.04528863055 -0.000000000047 -1132.04528863 9 1.126275099276e+03 -7.294354501262e+03 2.706130705227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807581 -18.782848 -13.990414 -9.962934 -9.962735 -9.960442 -9.930574 -9.922073 -9.914271 -9.912562 -9.909353 -9.907240 -9.906423 -9.905794 -9.904578 -9.904190 -9.902886 -9.901654 -9.901337 -9.900664 -9.895354 -9.895326 -9.895242 -9.893313 -9.892676 -9.891990 -9.886900 -0.987323 -0.955061 -0.847832 -0.788766 -0.770370 -0.766177 -0.722918 -0.712777 -0.692466 -0.684332 -0.668199 -0.667885 -0.652661 -0.648955 -0.618538 -0.601763 -0.570130 -0.560932 -0.552330 -0.540457 -0.529148 -0.517269 -0.501689 -0.498843 -0.486298 -0.463969 -0.456581 -0.445844 -0.441678 -0.425898 -0.423499 -0.416052 -0.405779 -0.401497 -0.397487 -0.392911 -0.392023 -0.387550 -0.383423 -0.369685 -0.368510 -0.364373 -0.357809 -0.357400 -0.347294 -0.342275 -0.337405 -0.330372 -0.322413 -0.320780 -0.315240 -0.310022 -0.306175 -0.300282 -0.294580 -0.292831 -0.290571 -0.283147 -0.274555 -0.267394 -0.264777 -0.234208 -0.221307 -0.214495 -0.208822 -0.188127 -0.176479 -0.166538 -0.055023 -0.034216 -0.033415 -0.024478 -0.014991 0.003850 0.017959 0.077450 0.083766 0.085778 0.092255 0.094532 0.095649 0.101497 0.104044 0.107247 0.118319 0.118490 0.130397 0.131864 0.135330 0.139542 0.142044 0.143189 0.146783 0.148411 0.153092 0.156668 0.157859 0.159455 0.170225 0.173626 0.175279 0.178229 0.179365 0.184053 0.193863 0.197619 0.200656 0.206096 0.211335 0.215020 0.217389 0.222010 0.230759 0.237511 0.239510 0.245117 0.249114 0.256163 0.264140 0.268264 0.271589 0.280911 0.283718 0.286220 0.287279 0.288986 0.294463 0.296848 0.305887 0.310743 0.312763 0.315582 0.325692 0.333493 0.335078 0.340884 0.342025 0.345917 0.349538 0.356444 0.361702 0.362289 0.369252 0.371432 0.375902 0.384417 0.385268 0.388712 0.391453 0.391603 0.396700 0.401423 0.403109 0.409892 0.412314 0.417765 0.421932 0.423394 0.427634 0.430283 0.434741 0.439083 0.446098 0.449939 0.453929 0.464450 0.466745 0.480393 0.490054 0.496559 0.498825 0.507675 0.511478 0.514741 0.523617 0.533524 0.547803 0.554610 0.560364 0.569493 0.577300 0.591419 0.600177 0.606863 0.610362 0.620753 0.627942 0.633797 0.636016 0.645756 0.650115 0.664005 0.669610 0.675368 0.679764 0.701441 0.719982 0.726478 0.736010 0.754093 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85945 0.94570 0.90579 0.99355 1.16849 1.29589 0.24751 0.38418 0.51967 1.13227 0.85948 0.93448 0.90625 1.12232 0.99844 1.32189 0.36080 0.20879 0.49223 1.15941 0.83078 0.82545 0.81501 0.89953 0.90627 1.19922 0.08731 0.04596 0.39202 1.17434 0.81395 0.72347 0.63143 0.80665 0.87735 0.91213 0.00784 0.05044 0.14519 1.17433 0.81366 0.74336 0.48117 0.89168 0.91135 0.79313 -0.04010 -0.02855 0.20111 1.17424 0.81404 0.72106 0.69359 0.88645 0.89722 0.90043 0.15118 0.23587 0.18741 1.17431 0.81416 0.72904 0.64661 0.94062 0.80572 0.88956 0.18338 0.03632 0.17960 1.17433 0.81377 0.74559 0.44068 0.89978 0.91190 0.78857 -0.10800 -0.28401 0.19415 1.17423 0.81412 0.72203 0.66042 0.87071 0.90084 0.91671 0.12122 0.18676 0.20932 1.17427 0.81376 0.74172 0.49952 0.90859 0.90471 0.81166 -0.12975 -0.09709 0.23938 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-0.452522 -0.336938 -0.160962 -0.142803 0.058856 -0.661492 -0.399319 0.423229 -0.576376 0.133241 0.383054 0.143803 -0.492833 -0.610168 -0.059260 0.226010 -0.458514 -0.355471 0.448077 -0.243688 -0.266676 -0.377719 -0.453794 -0.226799 -0.222505 -0.518863 -0.247681 0.208535 0.219272 0.244475 0.237467 0.197790 0.235814 0.208184 0.219474 0.203491 0.249467 0.234380 0.289232 0.223876 0.224154 0.264223 0.232026 0.386972 0.223638 0.223803 0.226269 0.242211 0.226974 0.226386 0.00000 7.09485605e-02 1.42972511e+00 1.60719043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1803 3.6340 0.4085 3.6613 -148.4275 -134.8468 -157.8635 -13.8159 2.2240 -3.8610 -1.3816 12.1992 -10.8176 -13.8159 2.2240 -3.8610 -0.0147 80.1238 -42.6408 -92.5358 69.3911 -7.2113 31.7111 14.2368 -21.2494 0.8534 -10535.7494 -3895.8788 -573.7269 -50.7521 7.5045 -155.1900 54.2201 -13.1893 60.0123 -2439.6477 -1963.8045 -910.3711 -132.9491 17.5461 18.0335 0 -1132.0452886 4.725E-9 2.405E-5 -1.0271713,9.0697762,-8.0426049,-10.2717783,1.6534526,-2.8705681 C01 [X(C24H23N1O2)] 0.0709486 1.4297251 0.160719 @ -0.000074125 -0.000061313 -0.000010798 -0.000068403 0.000032372 -0.000002189 0.000031585 0.000021348 -0.000053210 -0.000082035 -0.000062605 -0.000029926 -0.000007809 -0.000011280 0.000008710 0.000033804 0.000048337 0.000001816 -0.000003596 0.000042038 0.000019479 -0.000031022 0.000028513 -0.000007333 0.000031379 0.000000599 -0.000018435 0.000025119 0.000003230 0.000000199 -0.000022570 -0.000004996 0.000013852 0.000005854 0.000011495 0.000002720 0.000059433 -0.000041843 0.000010850 0.000006135 -0.000007873 0.000002475 0.000100447 0.000038165 0.000028105 0.000087685 -0.000051710 0.000005073 -0.000032757 0.000000687 0.000003322 -0.000014121 -0.000041951 0.000000124 -0.000020578 0.000009273 0.000017098 0.000016194 -0.000004418 0.000001463 0.000024890 0.000032263 -0.000004325 0.000013340 -0.000000768 -0.000001714 0.000035610 0.000005593 -0.000026232 0.000009807 -0.000004726 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334.26229999999975 AuxInfo=1/0/N:26,27,24,25,20,21,22,23,17,18,9,7,6,14,13,19,11,8,12,4,16,5,10,15,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3/rA:50OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s8;s1s10;s2s14s15;s11;s12;s13;s17;s18s20;s19;s19;s22;s23;s2;s24s25;s4;s6;s6;s7;s7;s9;s9;s13;s13;s14;s17;s18;s20;s21;s22;s23;s1;s24;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000216078 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:26,27,24,25,20,21,22,23,17,18,9,7,6,14,13,19,11,8,12,4,16,5,10,15,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3/rA:50OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s8;s1s10;s2s14s15;s11;s12;s13;s17;s18s20;s19;s19;s22;s23;s2;s24s25;s4;s6;s6;s7;s7;s9;s9;s13;s13;s14;s17;s18;s20;s21;s22;s23;s1;s24;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2716.inp" -scrdir="/scratch/" chk=000216078-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 000216078 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 16 16 14 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000277 0.000057 0.092067 0.024219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.839014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2329.9033723628 316 740 316 95 95 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:26,27,24,25,20,21,22,23,17,18,9,7,6,14,13,19,11,8,12,4,16,5,10,15,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3/rA:50OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s8;s1s10;s2s14s15;s11;s12;s13;s17;s18s20;s19;s19;s22;s23;s2;s24s25;s4;s6;s6;s7;s7;s9;s9;s13;s13;s14;s17;s18;s20;s21;s22;s23;s1;s24;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.606216 0.000000 6.251618 6.546120 0.000000 5.006082 5.751162 1.488879 0.000000 3.754329 4.219527 2.523003 1.534696 0.000000 5.129542 6.347867 2.520267 1.548155 2.481767 0.000000 6.487313 6.250278 1.484773 2.470632 2.839844 3.831140 0.000000 4.232015 3.776701 2.877114 2.574263 1.411505 3.691845 2.515909 0.000000 5.751074 5.052638 2.471809 2.986968 2.543349 4.241895 1.532162 1.519516 0.000000 2.468882 3.688433 3.829808 2.537538 1.440477 2.857525 4.265026 2.485166 3.876604 0.000000 4.346157 6.118228 3.830484 2.495782 2.905179 1.517957 4.961040 4.294670 5.218958 2.503672 0.000000 2.976180 4.911466 4.334712 2.869790 2.529002 2.536343 5.126427 3.833140 5.069007 1.489518 1.431232 0.000000 7.473050 7.965891 1.484909 2.472341 3.838166 3.100634 2.441065 4.322433 3.786021 5.006754 4.393996 5.193231 0.000000 3.709320 2.512950 4.294164 3.873289 2.452251 4.824990 3.809968 1.419577 2.540832 2.869167 5.149836 4.356995 5.741504 0.000000 1.403694 2.359896 4.963295 3.832490 2.444671 4.215405 5.109649 2.830238 4.349672 1.417097 3.789973 2.554653 6.255997 2.458421 0.000000 2.413231 1.415445 5.140640 4.345501 2.811434 5.021410 4.920304 2.432904 3.822563 2.468207 4.938004 3.852619 6.553714 1.399328 1.423727 0.000000 5.272855 7.326500 4.938894 3.723262 4.307296 2.554603 6.176211 5.702631 6.576063 3.806010 1.411576 2.462520 5.182962 6.542082 4.984455 6.233961 0.000000 2.845435 5.258710 5.715185 4.232226 3.827973 3.836442 6.453232 5.033434 6.361356 2.565616 2.452598 1.422673 6.487150 5.308682 3.083319 4.499617 2.816862 0.000000 8.737284 8.985473 2.512068 3.816916 5.032549 4.306108 3.076539 5.240624 4.344857 6.295183 5.722242 6.573785 1.526771 6.622836 7.467588 7.598139 6.460946 7.909479 0.000000 5.200045 7.557977 6.186550 4.854869 5.177622 3.855509 7.313254 6.566119 7.612471 4.343326 2.457913 2.854942 6.482124 7.205509 5.273554 6.648675 1.413273 2.449568 7.817143 0.000000 4.136950 6.632906 6.504383 5.050435 4.976158 4.348238 7.422952 6.277154 7.511675 3.851417 2.830499 2.465071 7.037723 6.669661 4.478145 5.897964 2.438870 1.410950 8.450539 1.413017 0.000000 8.895878 8.983335 2.954872 4.286598 5.289259 4.569447 3.511186 5.341495 4.383805 6.549587 6.079530 6.923784 2.558478 6.631321 7.621575 7.647579 6.872410 8.313181 1.418019 8.269427 8.901003 0.000000 9.964463 10.185116 3.750500 5.000949 6.248860 5.545441 4.045306 6.417615 5.418933 7.512546 6.876966 7.746886 2.555964 7.786707 8.692906 8.802922 7.499931 9.027444 1.416530 8.818363 9.500989 2.440530 0.000000 10.221859 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1.097023 3.913863 6.150949 2.179251 3.435082 6.550486 7.113263 7.774338 8.254926 9.520694 8.552218 4.049522 2.407754 3.332233 7.121010 6.600687 7.192573 7.986395 4.081585 5.415304 8.293342 0.000000 2.172412 4.673907 6.339552 4.877484 4.176467 4.708831 6.880647 5.182728 6.611895 2.793404 3.441655 2.175192 7.233033 5.178760 2.799894 4.161495 3.907708 1.090889 8.658278 3.435704 2.170716 9.050091 9.779718 10.443169 11.084373 6.126292 11.388127 4.746451 5.555434 5.089878 7.972118 6.745618 7.176918 7.226903 6.979607 7.360082 6.202210 5.004718 0.000000 6.193648 8.609893 7.075454 5.811450 6.242263 4.734556 8.260623 7.638413 8.639782 5.439058 3.449103 3.950836 7.218006 8.299966 6.349423 7.733662 2.181434 3.444392 8.501319 1.095897 2.183479 8.973425 9.427071 10.242632 10.643168 10.028663 11.018139 5.573952 4.745900 5.291655 9.131884 8.266700 9.006193 9.563696 6.383383 7.423540 9.392352 2.513086 4.343009 0.000000 4.547680 7.124572 7.568397 6.103029 5.945022 5.444002 8.435311 7.194611 8.483388 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8.462186 7.153149 9.736109 9.330102 10.422848 4.330254 0.000000 0.996317 1.999860 6.904625 5.761976 4.390028 5.982668 6.986577 4.589521 6.077608 3.262060 5.300076 3.949073 8.199988 3.767898 1.947328 2.370954 6.254811 3.820373 9.405133 6.172013 5.074282 9.499551 10.638730 10.786626 11.806324 3.387574 11.877997 6.021580 7.059785 5.922613 8.022429 7.013701 6.490385 6.412557 8.272205 8.463395 4.468035 7.276759 3.057238 7.146600 5.393040 8.669755 10.783698 0.000000 10.521657 10.362920 4.990893 6.290448 7.095236 6.419317 5.335321 6.938899 5.868019 8.326467 7.926756 8.768737 4.733268 8.055336 9.261907 9.133012 8.675433 10.164332 3.448536 10.080788 10.749671 2.176393 3.915987 1.096329 3.438220 10.633412 2.179905 7.035374 6.094472 6.008572 4.633427 6.279763 5.163473 6.472549 5.082413 5.583393 8.205634 8.278145 10.885107 10.742180 11.843990 2.524227 5.013666 11.035075 0.000000 12.109339 12.185037 5.868327 7.170052 8.372257 7.668214 5.974382 8.410092 7.249321 9.668358 9.013515 9.920442 4.732857 9.726754 10.814361 10.831043 9.556306 11.197677 3.450205 10.877625 11.628540 3.919686 2.178375 3.439250 1.096130 12.563986 2.179888 7.274748 7.055487 7.901066 5.125200 6.259315 7.180476 7.620343 5.183107 4.738381 9.958444 9.067139 11.957279 11.412554 12.665392 5.015178 2.504439 12.754405 4.346781 0.000000 4.614639 2.125023 7.132083 6.685507 5.222774 7.625833 6.396659 4.283159 5.081100 5.177094 7.669291 6.565675 8.534135 2.917641 4.094754 2.782029 8.976533 7.064961 9.376827 9.340685 8.470892 9.383500 10.435371 10.435491 11.395808 1.106831 11.400268 7.030213 8.663329 7.489357 7.134915 6.379934 5.493707 4.690369 9.098137 8.688452 2.435526 9.835403 6.506830 10.417878 8.997601 8.704533 10.637948 4.038540 10.634126 12.259179 0.000000 4.445355 2.052129 8.275902 7.655558 6.124792 8.317472 7.767382 5.410784 6.413822 5.730428 8.157898 6.957911 9.723546 4.001484 4.410552 3.343699 9.362607 7.225163 10.611332 9.555190 8.569448 10.508666 11.774405 11.575737 12.740953 1.099889 12.653818 8.070188 9.407089 8.063434 8.560497 7.850829 6.672597 6.211765 10.149495 9.982885 3.743402 10.281250 6.537356 10.588167 8.961031 9.707853 12.030290 3.594589 11.677582 13.662775 1.805267 0.000000 4.580127 2.125349 7.059669 6.669467 5.200314 7.353488 6.528898 4.267883 5.065237 5.144283 7.491860 6.508322 8.535744 2.910070 4.069640 2.770004 8.794577 7.109595 9.256351 9.239867 8.475938 9.007724 10.444721 9.990175 11.308194 1.106886 11.104829 7.268743 8.403895 6.961797 7.218159 6.810899 5.126669 4.906483 9.019470 8.916667 2.445107 9.592100 6.665894 10.306333 9.063104 8.187122 10.816206 3.987332 10.018994 12.256952 1.810261 1.806159 0.000000 12.305374 12.177820 6.224305 7.623565 8.645106 7.928738 6.389049 8.520721 7.293192 9.958096 9.412146 10.327019 5.468504 9.735185 10.997643 10.888617 10.044157 11.696537 3.942679 11.446006 12.200703 3.445998 3.444379 2.183842 2.181674 12.435688 1.095968 8.079765 7.409198 7.807003 5.473309 7.048233 6.846469 7.721925 5.883337 5.939826 9.859164 9.542319 12.453007 12.026474 13.285255 4.361132 4.348556 12.871136 2.514531 2.514085 12.266477 13.517680 11.921486 0.000000 C24H23NO2 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 0 334.26229999999975 AuxInfo=1/0/N:26,27,24,25,20,21,22,23,17,18,9,7,6,14,13,19,11,8,12,4,16,5,10,15,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3/rA:50OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s8;s1s10;s2s14s15;s11;s12;s13;s17;s18s20;s19;s19;s22;s23;s2;s24s25;s4;s6;s6;s7;s7;s9;s9;s13;s13;s14;s17;s18;s20;s21;s22;s23;s1;s24;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2849769 0.1123425 0.0843170 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= 21736 NPrTT= 111321 LenC2= 18066 LenP2D= 55808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.10D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 299 299 299 299 299 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1131.68914795437 -1131.80435250880 -0.115204554425 -1131.99618352363 -0.191831014830 -1132.01785231819 -0.021668794564 -1132.04287154782 -0.025019229632 -1132.04508660457 -0.002215056753 -1132.04518812101 -0.000101516432 -1132.04521787337 -0.000029752365 -1132.04527923596 -0.000061362584 -1132.04529576464 -0.000016528683 -1132.04528711681 0.000008647832 -1132.04529752556 -0.000010408751 -1132.04529783333 -0.000000307770 -1132.04529783515 -0.000000001821 -1132.04529783530 -0.000000000148 -1132.04529783533 -0.000000000031 -1132.04529783533 -0.000000000004 -1132.04529784 17 1.126275037520e+03 -7.294354344628e+03 2.706130636910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 402653184 MDV= 402447463 LenX= 402447463 LenY= 402347166 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652364 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= 710000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 6.56D+02 1.28D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 2.19D+02 2.50D+00. 150 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 7.26D-01 6.89D-02. 150 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 4.33D-04 1.04D-03. 100 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 5.86D-08 1.46D-05. 8 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 5.56D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 3.79D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 711 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.855 -7.440 314.222 2.152 -9.484 168.968 612.235 -18.259 575.841 7.390 -30.401 325.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13458.100S 2017-11-23T02:35:13.000+01:00 -18.80758 -18.78284 -13.99042 -9.96293 -9.96273 -9.96044 -9.93057 -9.92208 -9.91427 -9.91256 -9.90936 -9.90724 -9.90642 -9.90580 -9.90458 -9.90419 -9.90289 -9.90165 -9.90134 -9.90067 -9.89535 -9.89533 -9.89524 -9.89331 -9.89268 -9.89199 -9.88690 -0.98732 -0.95506 -0.84783 -0.78877 -0.77037 -0.76618 -0.72292 -0.71278 -0.69246 -0.68433 -0.66820 -0.66789 -0.65266 -0.64896 -0.61854 -0.60176 -0.57013 -0.56093 -0.55233 -0.54046 -0.52915 -0.51727 -0.50169 -0.49884 -0.48630 -0.46397 -0.45658 -0.44584 -0.44168 -0.42590 -0.42350 -0.41605 -0.40578 -0.40150 -0.39749 -0.39291 -0.39202 -0.38755 -0.38342 -0.36969 -0.36851 -0.36437 -0.35781 -0.35740 -0.34729 -0.34227 -0.33741 -0.33037 -0.32241 -0.32078 -0.31524 -0.31002 -0.30617 -0.30028 -0.29458 -0.29283 -0.29057 -0.28315 -0.27455 -0.26739 -0.26478 -0.23421 -0.22131 -0.21449 -0.20882 -0.18813 -0.17648 -0.16654 -0.05502 -0.03422 -0.03342 -0.02448 -0.01499 0.00385 0.01796 0.07745 0.08376 0.08578 0.09226 0.09453 0.09564 0.10150 0.10405 0.10725 0.11832 0.11849 0.13039 0.13186 0.13532 0.13954 0.14204 0.14319 0.14678 0.14841 0.15309 0.15667 0.15786 0.15945 0.17023 0.17363 0.17528 0.17823 0.17937 0.18405 0.19386 0.19761 0.20065 0.20609 0.21133 0.21502 0.21739 0.22202 0.23074 0.23751 0.23951 0.24513 0.24911 0.25616 0.26414 0.26827 0.27159 0.28091 0.28371 0.28621 0.28728 0.28898 0.29444 0.29686 0.30589 0.31075 0.31277 0.31559 0.32570 0.33350 0.33508 0.34089 0.34203 0.34592 0.34954 0.35645 0.36171 0.36229 0.36925 0.37144 0.37591 0.38442 0.38526 0.38872 0.39145 0.39161 0.39672 0.40143 0.40311 0.40985 0.41229 0.41777 0.42193 0.42339 0.42764 0.43029 0.43477 0.43909 0.44610 0.44996 0.45394 0.46447 0.46675 0.48040 0.49006 0.49657 0.49883 0.50768 0.51148 0.51474 0.52361 0.53352 0.54780 0.55460 0.56035 0.56951 0.57731 0.59142 0.60017 0.60687 0.61037 0.62075 0.62795 0.63382 0.63605 0.64577 0.65013 0.66400 0.66961 0.67534 0.67976 0.70145 0.71998 0.72647 0.73602 0.75409 0.76383 0.77587 0.78337 0.81125 0.82053 0.83889 0.84285 0.85803 0.87871 0.88353 0.89309 0.90627 0.91175 0.91555 0.93404 0.94190 0.95348 0.96031 0.96400 0.97454 0.99173 0.99701 1.00454 1.01792 1.02138 1.02901 1.03827 1.04767 1.06994 1.07497 1.08749 1.10096 1.11285 1.12348 1.12866 1.13622 1.14089 1.15668 1.16280 1.17132 1.18205 1.19423 1.21134 1.22107 1.23730 1.25468 1.26256 1.28126 1.29368 1.30046 1.34435 1.35858 1.37415 1.38961 1.41724 1.47551 1.48254 1.49788 1.50476 1.68427 1.75715 1.80908 22.29392 22.34931 22.46439 22.50352 22.54083 22.55369 22.56191 22.56686 22.59795 22.61675 22.63281 22.65043 22.65490 22.67626 22.67979 22.69857 22.70691 22.71474 22.73794 22.74603 22.77626 22.78436 22.80845 22.84767 31.59200 41.53035 41.55636 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 O O N C C C C C C 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 -0.452531 -0.336963 -0.161030 -0.142754 0.058892 -0.661500 -0.399083 0.423092 -0.576401 0.133398 0.382865 0.143853 -0.492871 -0.610392 -0.059129 0.226067 -0.458444 -0.355406 0.447941 -0.243700 -0.266680 -0.377583 -0.453790 -0.226767 -0.222456 -0.518859 -0.247690 0.208523 0.219271 0.244494 0.237435 0.197746 0.235801 0.208179 0.219507 0.203489 0.249496 0.234347 0.289187 0.223876 0.224151 0.264176 0.232024 0.386964 0.223624 0.223785 0.226268 0.242211 0.226971 0.226397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.065567 -0.336963 -0.161030 0.065769 0.058892 -0.197735 0.036098 0.423092 -0.132421 0.133398 0.382865 0.143853 -0.069875 -0.360896 -0.059129 0.226067 -0.224096 -0.066218 0.447941 -0.019824 -0.042529 -0.113407 -0.221766 -0.003143 0.001329 0.176590 -0.021293 0.00000 -6.07726878e-03 -1.42422347e+00 -2.15853718e-01 3.52854759e+02 -7.44019896e+00 3.14222128e+02 2.15196723e+00 -9.48373931e+00 1.68968482e+02 -8.1067 -2.3855 -0.0008 -0.0005 -0.0002 0.9188 22.9643 28.8283 34.3494 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7833 28.7810 34.2676 54.2817 66.5624 87.7375 102.8463 123.8472 148.6088 155.2508 186.2168 202.8830 213.2408 218.9949 242.1794 257.8233 277.7354 293.3289 331.7339 334.5167 343.8090 370.1798 384.2077 405.0432 406.9864 430.7387 448.4149 459.8424 467.7748 478.6669 516.2681 531.5297 535.0959 556.7080 583.3445 600.9104 616.3093 617.6693 635.9572 653.7038 678.6332 705.0717 715.1847 739.0595 743.3725 749.7712 785.5113 787.4509 801.7658 812.5096 831.9400 849.9351 858.4982 861.0089 880.8882 914.4161 932.7734 948.0563 953.0536 975.8014 983.3271 989.7281 989.9388 998.0146 1003.0350 1019.2676 1025.0184 1035.1477 1046.5359 1072.3879 1081.7611 1090.3014 1092.9395 1118.3062 1129.4030 1137.7801 1156.9033 1159.8439 1163.0194 1169.3638 1177.1389 1180.0639 1195.0082 1209.1913 1210.4054 1222.9602 1231.3755 1246.6933 1258.5814 1270.8070 1280.4155 1295.1879 1302.9142 1314.7564 1317.7593 1330.4445 1343.8708 1358.5832 1375.7487 1380.6192 1391.7638 1403.7145 1431.4333 1440.7940 1441.9717 1446.3530 1450.6890 1458.2264 1461.3165 1463.6591 1466.1664 1476.4942 1477.9526 1482.6021 1497.9763 1579.2591 1593.8082 1604.7678 1610.5310 1614.4971 1618.6547 2793.9357 2847.6124 2857.1136 2966.4019 2972.9723 2977.5718 3023.1355 3027.9201 3045.3632 3053.0008 3056.0622 3111.3281 3114.8802 3122.1479 3126.2319 3131.0717 3135.1321 3143.6527 3146.7115 3153.8092 3160.8304 3195.9537 3471.8277 4.5454 4.7686 4.0433 3.6823 3.8379 4.2827 4.5836 4.8207 3.9301 3.8135 2.4243 3.6513 3.0267 1.6595 3.3033 3.3380 2.7994 3.3319 4.2027 4.5773 4.0283 3.1589 4.2887 4.0572 3.3005 3.7035 3.4589 3.9815 3.2903 4.1367 3.0289 1.1557 3.7616 4.8391 4.4554 4.3679 5.5407 5.7384 5.6095 5.7311 4.1906 2.3374 2.8599 2.7769 1.8153 1.6854 2.8893 3.6934 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