Gaussian 09 GINC-KIMIK2068 CBGUSER 000220361 EM64L-G09RevD.01 5-Dec-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 380.1268999999997 0 1 AuxInfo=1/0/N:24,25,13,14,23,10,21,18,8,9,19,22,20,15,12,11,16,6,17,5,7,1,3,4,2/E:(1,2)/CRV:7.3,8.3,11.3,13.3,14.3,15.3,17.3,19.3,23.1,24.1/rA:52BrOO1O1CCCCCCCC3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s1s6;s5;s5;s7;s12;s3s11s15;s2s4s7;s12;s15;s19;s18s20;s20;s2;s22;s22;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9849.inp" -scrdir="/scratch/" chk=000220361.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 000220361 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 79 16 16 16 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 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 R52 R53 R54 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 11 17 23 16 17 6 8 12 13 7 11 26 9 14 17 10 27 28 10 29 30 31 32 16 33 15 18 34 35 36 37 38 39 16 19 21 40 20 41 21 22 42 24 25 43 44 45 46 47 48 49 50 51 52 1.9706 1.3808 1.4529 1.2111 1.2062 1.5631 1.5539 1.5343 1.5354 1.5563 1.5251 1.1405 1.5521 1.5274 1.5487 1.53 1.1075 1.1074 1.5286 1.1087 1.1092 1.1079 1.1077 1.5305 1.1232 1.4065 1.4037 1.1013 1.0976 1.0955 1.098 1.1028 1.0984 1.4863 1.4046 1.3955 1.0905 1.3985 1.0954 1.4031 1.5166 1.0903 1.5337 1.5336 1.1214 1.0953 1.0935 1.0958 1.0963 1.0954 1.0957 1.0959 1.0953 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 A99 A100 A101 A102 A103 17 6 6 6 8 8 12 5 5 5 7 7 11 6 6 6 9 9 14 5 5 5 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 1 1 1 6 6 16 5 5 15 5 5 5 34 34 35 7 7 7 37 37 38 12 12 16 3 3 11 2 2 4 12 12 21 15 15 20 19 19 21 18 18 20 20 20 20 24 24 25 2 2 2 44 44 45 22 22 22 47 47 48 22 22 22 50 50 51 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 8 12 13 12 13 13 7 11 26 11 26 26 9 14 17 14 17 17 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 6 16 33 16 33 33 15 18 18 34 35 36 35 36 36 37 38 39 38 39 39 16 19 19 11 15 15 4 7 7 21 40 40 20 41 41 21 22 22 20 42 42 24 25 43 25 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 117.2557 107.0956 108.6344 115.9543 109.525 109.6526 105.8828 115.5617 113.5417 103.9837 114.4827 103.6971 103.5902 109.3002 115.5491 110.924 111.2363 103.8962 105.2563 111.803 109.7189 110.0439 110.0548 109.5203 105.5092 111.9715 109.6867 109.8636 110.042 109.4216 105.6612 110.9735 110.2736 109.8478 110.155 109.6511 105.8109 117.9344 105.0546 103.8121 110.7504 109.9638 108.8058 121.9619 119.766 118.2193 111.9955 112.3056 111.4473 107.2146 107.2551 106.2843 112.6471 111.4875 111.5141 107.1858 106.0495 107.6341 122.5779 120.4836 116.9385 119.7992 123.1717 117.0197 120.948 110.8945 128.138 121.1631 119.8231 119.0123 120.9293 118.71 120.3606 118.557 121.2052 120.2374 120.6411 119.3981 119.9606 110.476 110.445 108.8395 111.3559 107.8058 107.8102 102.8584 108.3876 110.4554 112.1009 111.9481 110.7695 111.9413 111.1585 111.3147 107.2043 107.2676 107.7262 111.3064 111.1874 111.9586 107.7246 107.2109 107.2223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 23 23 17 17 17 8 8 8 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 8 8 13 13 6 6 6 8 8 8 12 12 12 5 5 5 11 11 11 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 14 14 14 17 17 17 6 6 6 9 9 9 17 17 17 6 6 9 9 14 14 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 1 6 6 33 33 5 5 18 18 5 5 15 15 12 12 19 19 12 12 16 16 12 12 40 40 15 15 41 41 19 19 22 22 19 19 19 21 21 21 20 20 20 25 25 25 43 43 43 20 20 20 24 24 24 43 43 43 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 17 17 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 4 7 44 45 46 7 11 26 7 11 26 7 11 26 10 27 28 10 27 28 10 27 28 15 18 15 18 15 18 34 35 36 34 35 36 34 35 36 9 14 17 9 14 17 9 14 17 1 16 33 1 16 33 1 16 33 10 29 30 10 29 30 10 29 30 37 38 39 37 38 39 37 38 39 2 4 2 4 2 4 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 3 15 3 15 3 15 16 19 16 19 21 40 21 40 3 11 3 11 20 41 20 41 20 42 20 42 21 22 21 22 18 42 18 42 24 25 43 24 25 43 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 0.1017 -178.4186 -161.7704 79.3769 -42.1451 -54.1086 170.6993 58.8213 -172.3198 52.4881 -59.3899 68.6454 -66.5467 -178.4247 56.6333 -65.76 178.5736 174.2632 51.8699 -63.7965 -69.9537 167.6531 51.9867 -24.528 158.1622 -141.1905 41.4996 100.652 -76.6579 -35.9583 84.7529 -156.117 85.4403 -153.8485 -34.7183 -156.4871 -35.7759 83.3542 52.4658 -73.889 166.4401 -172.7616 60.8836 -58.7873 -60.6304 173.0149 53.3439 63.9189 -57.0974 -177.3883 -71.7691 167.2146 46.9237 176.036 55.0196 -65.2712 -52.2818 -174.7506 69.521 76.4991 -45.9697 -161.698 -170.7353 66.7959 -48.9325 -75.0207 45.531 165.8706 159.6138 -79.8346 40.505 47.7091 168.2607 -71.3996 -16.4359 165.1777 100.8941 -77.4923 -142.0895 39.5241 -60.6585 61.6839 177.9242 61.5425 -176.1151 -59.8748 177.1008 -60.5568 55.6835 57.7262 -64.6851 179.2588 179.9924 57.5811 -58.4749 -64.3298 173.2588 57.2028 84.5896 -96.4862 -147.0456 31.8786 -26.0667 152.8575 1.7302 -178.2717 179.0801 -0.9218 178.2782 -1.2706 0.8683 -178.6805 173.8705 -5.0142 -6.1276 174.9877 0.3996 -179.7271 -179.6022 0.2711 -0.2834 179.878 179.269 -0.5697 0.2012 179.9926 -179.67 0.1214 -0.2604 179.5773 179.946 -0.2162 61.713 -61.9327 179.8966 -118.499 117.8553 -0.3154 -64.534 175.6087 55.5117 58.5838 -61.2735 178.6295 176.6519 56.7946 -63.3024 -55.3731 -175.482 64.6062 -178.5086 61.3826 -58.5293 63.4259 -56.6829 -176.5948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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= 20706 NPrTT= 103422 LenC2= 18170 LenP2D= 56710. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 4.01D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00137 0.00292 0.00321 0.00323 0.00489 0.00530 0.00592 0.00647 0.00767 0.01095 0.01306 0.01357 0.01464 0.01715 0.01931 0.02063 0.02069 0.02092 0.02095 0.02109 0.02173 0.02243 0.02967 0.03354 0.03812 0.03950 0.04123 0.04252 0.04460 0.04706 0.04771 0.04843 0.04864 0.05109 0.05215 0.05303 0.05444 0.05459 0.05470 0.05548 0.05552 0.05583 0.05648 0.05700 0.05729 0.05860 0.06179 0.06364 0.06725 0.07437 0.08195 0.08196 0.08335 0.08538 0.09217 0.10163 0.10191 0.10572 0.11950 0.13654 0.13876 0.14656 0.15487 0.15728 0.15937 0.15986 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16018 0.16028 0.16080 0.16112 0.16172 0.16311 0.16537 0.16758 0.17008 0.18267 0.19093 0.21652 0.22310 0.22456 0.23493 0.24180 0.24605 0.24743 0.24981 0.25018 0.25059 0.25300 0.25476 0.26434 0.27456 0.27809 0.28395 0.28821 0.28914 0.29038 0.29124 0.29348 0.29596 0.29775 0.30707 0.30856 0.31408 0.31772 0.31945 0.32695 0.32730 0.32819 0.32868 0.32887 0.32924 0.33359 0.33519 0.33800 0.34064 0.34099 0.34111 0.34140 0.34158 0.34169 0.34179 0.34195 0.34204 0.34207 0.34252 0.34405 0.34620 0.34759 0.34783 0.36393 0.38516 0.40015 0.40872 0.41486 0.44223 0.45150 0.45541 0.46229 0.47720 0.84500 1.00923 RFO step: Lambda=-2.87820022D-07. 1 2 3 0.00144661 0.00000190 0.00000000 0.00000153 0.00000014 0.00000014 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 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 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 3.91255 2.65112 2.80421 2.39175 2.36320 2.97794 2.96383 2.92686 2.95192 2.98758 2.90469 2.11061 2.97386 2.92980 2.92833 2.91716 2.09658 2.08952 2.91435 2.09148 2.09324 2.09075 2.09210 2.89058 2.07993 2.70256 2.67856 2.07841 2.07903 2.08916 2.08009 2.07984 2.08432 2.81658 2.68489 2.66396 2.06921 2.66255 2.07117 2.68319 2.89131 2.07370 2.93280 2.93410 2.09592 2.07639 2.08401 2.08380 2.08925 2.08955 2.08802 2.08787 2.08945 2.08931 2.02110 1.86006 1.89649 2.03218 1.91596 1.90334 1.85466 2.04400 2.01344 1.79588 2.01892 1.78289 1.74122 1.87661 2.04671 1.90466 1.91873 1.83825 1.86810 1.97177 1.90051 1.91428 1.90458 1.90400 1.86570 1.96004 1.89808 1.90220 1.92707 1.89871 1.87572 1.94617 1.92605 1.90563 1.92911 1.90006 1.85423 2.07389 1.82427 1.75328 1.94528 1.95509 1.89559 2.14942 2.09351 2.03979 1.96227 1.95157 1.90085 1.88270 1.88137 1.88221 1.95613 1.94758 1.90295 1.88994 1.87755 1.88722 2.13154 2.10885 2.04280 2.09679 2.14401 2.04210 2.12436 1.95334 2.20425 2.12555 2.08990 2.06773 2.12731 2.03940 2.11644 2.04424 2.12430 2.11460 2.12053 2.08275 2.07991 1.94888 1.94263 1.87678 1.93381 1.87882 1.87947 1.82855 1.92202 1.92336 1.94351 1.94023 1.90534 1.93837 1.92751 1.94288 1.88063 1.88200 1.89034 1.94290 1.92832 1.93595 1.89080 1.88155 1.88229 -0.00707 -3.09836 -3.10715 1.08434 -1.01865 -0.93863 2.87689 1.00027 -3.00225 0.81327 -1.06335 1.18882 -1.27885 3.12772 0.94547 -1.17356 3.07358 2.99625 0.87722 -1.15882 -1.26160 2.90256 0.86652 -0.33861 2.83662 -2.36654 0.80869 1.86078 -1.24718 -1.01027 1.11069 -3.09417 1.09424 -3.06798 -0.98966 -3.12473 -1.00376 1.07456 0.93483 -1.23637 2.92024 -2.88278 1.22921 -0.89737 -1.01147 3.10052 0.97394 1.15780 -0.96436 -3.09232 -1.31971 2.84132 0.71335 3.06723 0.94507 -1.18290 -0.92280 -3.06091 1.18234 1.32386 -0.81425 -2.85419 -2.95234 1.19274 -0.84720 -0.85075 1.27230 -2.92746 -3.00061 -0.87755 1.20588 1.29464 -2.86549 -0.78206 -0.72519 2.46950 1.28507 -1.80343 -2.95640 0.23828 -1.02785 1.12320 -3.12813 1.08887 -3.04326 -1.01140 3.12145 -1.01068 1.02118 1.00748 -1.14183 3.11102 3.12911 0.97980 -1.05054 -1.09967 3.03421 1.00387 1.50032 -1.66646 -2.52154 0.59487 -0.35951 2.75689 0.01868 -3.12385 3.12760 -0.01492 3.11669 -0.02645 0.00667 -3.13647 2.97192 -0.14374 -0.16877 2.99875 0.01515 -3.13566 -3.12732 0.00505 0.00192 -3.13932 -3.13814 0.00380 -0.00611 3.12584 -3.13808 -0.00613 -0.00234 3.13890 -3.13435 0.00689 1.06221 -1.10902 3.11956 -2.08941 2.02254 -0.03206 -1.09650 3.10130 1.00079 1.07966 -1.00572 -3.10624 3.13057 1.04518 -1.05533 -1.00102 -3.10268 1.09408 3.10246 1.00080 -1.08562 1.05195 -1.04971 -3.13613 0.00005 -0.00011 0.00001 -0.00007 -0.00002 0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00003 -0.00005 0.00004 -0.00006 0.00012 -0.00003 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 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0.00013 -0.00001 0.00011 -0.00005 -0.00006 -0.00013 -0.00014 -0.00025 -0.00002 0.00019 0.00003 0.00020 0.00003 0.00006 0.00001 -0.00010 0.00000 0.00000 0.00002 -0.00046 -0.00019 0.00031 0.00006 0.00022 -0.00010 0.00008 -0.00002 0.00010 -0.00013 -0.00004 -0.00006 0.00004 0.00010 0.00000 0.00016 -0.00022 -0.00011 0.00017 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00035 -0.00039 0.00001 0.00008 -0.00009 0.00000 0.00006 -0.00006 0.00001 -0.00004 0.00003 0.00000 -0.00004 0.00004 -0.00017 0.00015 0.00002 0.00004 0.00000 -0.00003 -0.00020 -0.00002 -0.00017 0.00023 0.00001 0.00012 -0.00003 0.00005 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00011 -0.00002 -0.00002 -0.00003 0.00059 0.00132 -0.00372 -0.00388 -0.00391 0.00016 0.00019 0.00049 -0.00012 -0.00009 0.00021 0.00027 0.00029 0.00060 -0.00026 -0.00027 -0.00017 0.00002 0.00001 0.00011 -0.00023 -0.00024 -0.00014 -0.00068 0.00050 -0.00094 0.00023 -0.00094 0.00024 0.00109 0.00099 0.00100 0.00120 0.00110 0.00111 0.00123 0.00113 0.00115 0.00000 0.00021 -0.00071 -0.00008 0.00013 -0.00079 -0.00020 0.00001 -0.00091 0.00009 0.00043 -0.00011 0.00012 0.00047 -0.00007 -0.00005 0.00029 -0.00025 -0.00009 -0.00007 -0.00015 0.00000 0.00002 -0.00006 -0.00073 -0.00071 -0.00080 0.00101 0.00098 0.00094 0.00102 0.00099 0.00095 0.00243 0.00240 0.00236 0.00387 0.00463 0.00388 0.00463 0.00299 0.00375 0.00014 0.00007 0.00011 0.00017 0.00010 0.00014 -0.00005 -0.00012 -0.00007 -0.00009 -0.00012 -0.00006 -0.00037 -0.00039 -0.00034 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00010 -0.00010 0.00033 0.00033 0.00095 0.00092 -0.00019 -0.00022 -0.00090 -0.00068 0.00021 0.00043 -0.00047 -0.00047 -0.00044 -0.00044 0.00010 -0.00008 0.00007 -0.00011 -0.00008 0.00000 -0.00030 -0.00021 0.00003 -0.00012 0.00022 0.00007 -0.00005 -0.00013 0.00011 0.00002 0.00156 0.00153 0.00147 0.00140 0.00137 0.00131 -0.00002 -0.00007 -0.00008 0.00007 0.00002 0.00001 0.00005 0.00001 0.00000 0.00023 0.00028 0.00027 0.00032 0.00037 0.00036 0.00032 0.00037 0.00035 3.91332 2.65055 2.80441 2.39179 2.36329 2.97799 2.96381 2.92694 2.95202 2.98708 2.90460 2.11055 2.97442 2.92975 2.92853 2.91711 2.09662 2.08953 2.91425 2.09144 2.09328 2.09073 2.09211 2.89041 2.07990 2.70264 2.67850 2.07841 2.07905 2.08913 2.08015 2.07984 2.08430 2.81658 2.68485 2.66402 2.06920 2.66258 2.07116 2.68313 2.89129 2.07370 2.93283 2.93402 2.09593 2.07636 2.08396 2.08380 2.08926 2.08956 2.08803 2.08789 2.08946 2.08932 2.02107 1.86016 1.89661 2.03207 1.91610 1.90342 1.85435 2.04401 2.01334 1.79591 2.01897 1.78315 1.74098 1.87669 2.04691 1.90564 1.91841 1.83719 1.86808 1.97189 1.90049 1.91439 1.90453 1.90394 1.86557 1.95989 1.89784 1.90218 1.92727 1.89874 1.87592 1.94619 1.92611 1.90564 1.92901 1.90006 1.85424 2.07391 1.82382 1.75308 1.94558 1.95515 1.89580 2.14933 2.09360 2.03977 1.96237 1.95144 1.90081 1.88264 1.88141 1.88231 1.95612 1.94774 1.90273 1.88982 1.87772 1.88722 2.13152 2.10885 2.04281 2.09681 2.14397 2.04211 2.12437 1.95369 2.20385 2.12556 2.08999 2.06763 2.12731 2.03946 2.11638 2.04425 2.12426 2.11463 2.12053 2.08271 2.07995 1.94871 1.94277 1.87679 1.93385 1.87882 1.87944 1.82835 1.92200 1.92319 1.94374 1.94024 1.90546 1.93834 1.92756 1.94286 1.88066 1.88198 1.89033 1.94288 1.92829 1.93606 1.89079 1.88153 1.88226 -0.00647 -3.09703 -3.11088 1.08046 -1.02256 -0.93847 2.87708 1.00076 -3.00237 0.81317 -1.06314 1.18908 -1.27856 3.12831 0.94521 -1.17383 3.07341 2.99627 0.87723 -1.15871 -1.26183 2.90232 0.86637 -0.33929 2.83711 -2.36748 0.80892 1.85984 -1.24694 -1.00919 1.11168 -3.09317 1.09544 -3.06688 -0.98855 -3.12349 -1.00263 1.07571 0.93483 -1.23616 2.91953 -2.88286 1.22934 -0.89816 -1.01167 3.10053 0.97303 1.15789 -0.96392 -3.09243 -1.31959 2.84179 0.71328 3.06717 0.94536 -1.18314 -0.92289 -3.06098 1.18219 1.32386 -0.81423 -2.85425 -2.95307 1.19202 -0.84800 -0.84974 1.27328 -2.92651 -2.99959 -0.87656 1.20683 1.29707 -2.86309 -0.77970 -0.72132 2.47412 1.28895 -1.79880 -2.95341 0.24203 -1.02772 1.12327 -3.12801 1.08904 -3.04317 -1.01126 3.12141 -1.01080 1.02111 1.00738 -1.14195 3.11096 3.12874 0.97941 -1.05088 -1.09967 3.03418 1.00390 1.50032 -1.66646 -2.52163 0.59477 -0.35918 2.75723 0.01963 -3.12292 3.12741 -0.01514 3.11579 -0.02712 0.00687 -3.13605 2.97146 -0.14421 -0.16921 2.99831 0.01525 -3.13574 -3.12725 0.00494 0.00184 -3.13931 -3.13844 0.00359 -0.00608 3.12572 -3.13786 -0.00606 -0.00239 3.13877 -3.13424 0.00691 1.06377 -1.10749 3.12103 -2.08801 2.02391 -0.03075 -1.09652 3.10123 1.00071 1.07973 -1.00570 -3.10622 3.13062 1.04519 -1.05534 -1.00079 -3.10240 1.09435 3.10278 1.00117 -1.08527 1.05227 -1.04934 -3.13578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000020 0.007647 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.020291e-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 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 11 17 23 16 17 6 8 12 13 7 11 26 9 14 17 10 27 28 10 29 30 31 32 16 33 15 18 34 35 36 37 38 39 16 19 21 40 20 41 21 22 42 24 25 43 44 45 46 47 48 49 50 51 52 2.0704 1.4029 1.4839 1.2657 1.2506 1.5759 1.5684 1.5488 1.5621 1.581 1.5371 1.1169 1.5737 1.5504 1.5496 1.5437 1.1095 1.1057 1.5422 1.1068 1.1077 1.1064 1.1071 1.5296 1.1007 1.4301 1.4174 1.0998 1.1002 1.1055 1.1007 1.1006 1.103 1.4905 1.4208 1.4097 1.095 1.409 1.096 1.4199 1.53 1.0974 1.552 1.5527 1.1091 1.0988 1.1028 1.1027 1.1056 1.1057 1.1049 1.1049 1.1057 1.1056 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A98 A99 A100 A101 A102 A103 17 6 6 6 8 8 12 5 5 5 7 7 11 6 6 6 9 9 14 5 5 5 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 1 1 1 6 6 16 5 5 15 5 5 5 34 34 35 7 7 7 37 37 38 12 12 16 3 3 11 2 2 4 12 12 21 15 15 20 19 19 21 18 18 20 20 20 20 24 24 25 2 2 2 44 44 45 22 22 22 47 47 48 22 22 22 50 50 51 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 8 12 13 12 13 13 7 11 26 11 26 26 9 14 17 14 17 17 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 6 16 33 16 33 33 15 18 18 34 35 36 35 36 36 37 38 39 38 39 39 16 19 19 11 15 15 4 7 7 21 40 40 20 41 41 21 22 22 20 42 42 24 25 43 25 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 115.8005 106.5738 108.6607 116.4356 109.7764 109.0536 106.264 117.1124 115.3618 102.8963 115.6756 102.1523 99.7644 107.5217 117.2677 109.1291 109.9351 105.324 107.0345 112.974 108.891 109.68 109.1246 109.091 106.8967 112.3018 108.7522 108.9879 110.4133 108.7881 107.471 111.5071 110.3543 109.1844 110.53 108.8653 106.2398 118.825 104.5232 100.4553 111.4562 112.0184 108.6091 123.1529 119.9495 116.8712 112.4296 111.8167 108.9106 107.8706 107.7943 107.8428 112.0777 111.5879 109.0308 108.2854 107.5754 108.1298 122.1282 120.8282 117.0436 120.1371 122.8427 117.0036 121.717 111.9181 126.294 121.7853 119.7427 118.472 121.8858 116.8489 121.2631 117.1265 121.7134 121.1578 121.4974 119.3327 119.1699 111.6627 111.3045 107.5313 110.7993 107.6484 107.6858 104.768 110.1236 110.2006 111.3549 111.1669 109.1678 111.0606 110.4384 111.3186 107.7521 107.8304 108.3083 111.3198 110.4844 110.922 108.3351 107.8048 107.8473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 23 23 17 17 17 8 8 8 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 8 8 13 13 6 6 6 8 8 8 12 12 12 5 5 5 11 11 11 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 14 14 14 17 17 17 6 6 6 9 9 9 17 17 17 6 6 9 9 14 14 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 1 6 6 33 33 5 5 18 18 5 5 15 15 12 12 19 19 12 12 16 16 12 12 40 40 15 15 41 41 19 19 22 22 19 19 19 21 21 21 20 20 20 25 25 25 43 43 43 20 20 20 24 24 24 43 43 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 17 17 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 4 7 44 45 46 7 11 26 7 11 26 7 11 26 10 27 28 10 27 28 10 27 28 15 18 15 18 15 18 34 35 36 34 35 36 34 35 36 9 14 17 9 14 17 9 14 17 1 16 33 1 16 33 1 16 33 10 29 30 10 29 30 10 29 30 37 38 39 37 38 39 37 38 39 2 4 2 4 2 4 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 3 15 3 15 3 15 16 19 16 19 21 40 21 40 3 11 3 11 20 41 20 41 20 42 20 42 21 22 21 22 18 42 18 42 24 25 43 24 25 43 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -0.4049 -177.5227 -178.0267 62.1279 -58.3643 -53.7795 164.8334 57.3113 -172.0162 46.5968 -60.9254 68.1142 -73.2729 179.205 54.1715 -67.2399 176.1034 171.6726 50.2611 -66.3955 -72.2841 166.3044 49.6477 -19.4009 162.5262 -135.5927 46.3344 106.6148 -71.4582 -57.8844 63.638 -177.2831 62.6953 -175.7822 -56.7034 -179.0336 -57.5112 61.5677 53.5616 -70.8387 167.3174 -165.1713 70.4284 -51.4155 -57.953 177.6466 55.8027 66.3369 -55.2536 -177.177 -75.6139 162.7956 40.8721 175.7391 54.1485 -67.7749 -52.8723 -175.3772 67.7432 75.8517 -46.6533 -163.5328 -169.1564 68.3387 -48.5408 -48.7446 72.8974 -167.7308 -171.9221 -50.2801 69.0917 74.1777 -164.1803 -44.8085 -41.5504 141.4917 73.629 -103.3289 -169.3895 13.6526 -58.8916 64.3546 -179.2284 62.3878 -174.366 -57.949 178.846 -57.9077 58.5093 57.7241 -65.422 178.2482 179.2845 56.1384 -60.1914 -63.0067 173.8472 57.5174 85.9617 -95.4814 -144.4734 34.0835 -20.5986 157.9583 1.0701 -178.9832 179.1983 -0.8551 178.5732 -1.5153 0.3819 -179.7067 170.2787 -8.2359 -9.6699 171.8156 0.8682 -179.6601 -179.1825 0.2891 0.1101 -179.8696 -179.8024 0.2179 -0.3502 179.0973 -179.7987 -0.3513 -0.1342 179.8455 -179.5849 0.3947 60.8604 -63.5421 178.7376 -119.7143 115.8833 -1.837 -62.8247 177.6915 57.3408 61.8602 -57.6236 -177.9743 179.3683 59.8845 -60.4662 -57.3544 -177.7705 62.6862 177.7577 57.3416 -62.2017 60.2724 -60.1437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.1268999999997 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0.41298 0.98201 0.09572 0.03918 0.16363 0.26598 0.10804 -0.18471 0.02027 -0.06621 -0.21368 -0.13765 0.00289 -0.09532 -0.01069 0.16469 0.14431 0.10496 -0.13946 -0.10666 0.11152 -0.07589 0.18029 0.02095 0.32576 -0.03188 0.18036 -0.33230 0.01469 -0.01216 0.03586 -0.09231 -0.21903 0.37187 -0.25229 -0.15056 -0.25237 -0.17147 0.09888 0.17371 -0.34683 -0.20442 0.07450 0.38259 -0.28945 0.39941 0.38547 -0.08417 0.27137 0.21007 -0.14729 0.07827 -0.27489 0.08840 -0.25941 0.45525 -0.00005 0.32143 0.56132 0.27306 0.05652 0.09462 0.51565 0.31571 -0.55097 0.17419 -0.25408 -0.02982 -0.32908 0.09802 0.41438 -0.08901 0.08452 0.35161 0.36867 -0.06573 0.08042 -0.01860 0.14273 -0.04877 -0.03379 -0.01389 -0.26516 0.11993 0.02295 0.09804 -0.45874 -0.25408 -0.09737 -0.11448 -0.10098 0.03054 -0.09174 0.20998 1.18655 0.33632 0.25444 0.20393 -0.03456 -0.11481 0.91073 -0.26289 0.25039 0.26231 -0.41028 -0.37796 0.16841 -0.00886 0.03283 0.03017 -1.00527 -0.00596 -0.34053 -1.73129 -0.41533 0.39587 -0.47422 0.12373 0.60518 -0.05813 0.39130 -0.28165 -1.09425 0.25237 -0.30875 0.30802 -0.41780 0.12839 0.18432 0.51401 -0.05051 0.20427 0.01472 0.00128 -0.26361 0.15898 0.04612 0.02821 0.12343 -0.05593 -0.03015 -0.07456 -0.06475 0.00493 -0.00032 -0.00355 -0.02957 -0.00772 0.02395 -0.04363 -0.04034 -0.12547 -0.02320 0.01368 0.00141 0.06489 0.01592 0.01345 -0.03067 0.01417 0.01118 0.02221 0.03274 0.00075 -0.00591 0.00163 0.00000 0.00000 0.00000 -0.00002 -0.00009 -0.00002 -0.00001 -0.00002 -0.00005 0.00000 -0.00006 -0.00016 -0.00007 -0.00001 -0.00017 -0.00004 0.00010 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00014 -0.00039 0.00001 -0.00008 0.00002 0.00392 0.00964 -0.00145 0.02439 0.03110 -0.02122 -0.00141 -0.00481 0.01717 -0.03148 -0.05698 0.07443 -0.00094 0.04304 0.01170 0.01729 -0.02358 -0.06601 0.01708 0.02277 0.02046 -0.02720 -0.03531 -0.02153 0.00274 0.03202 0.00084 -0.03431 -0.03377 0.01354 -0.02132 -0.01818 -0.00922 0.00225 -0.04371 -0.02827 -0.03840 0.08714 0.02206 -0.01781 -0.03651 -0.06272 0.06050 -0.16043 0.03734 -0.03189 0.03435 0.00762 0.01078 0.01839 0.02836 0.00331 0.02655 0.01320 0.12959 0.06847 -0.03034 0.01713 0.00187 -0.00017 0.01009 0.00541 0.00521 0.01047 0.00239 -0.00926 0.00828 -0.00132 -0.00687 0.00914 -0.00113 0.00179 0.00133 0.00342 0.00335 -0.00804 -0.00876 -0.00295 -0.00894 0.00238 0.01478 0.01079 -0.05096 0.03143 -0.02833 0.01434 0.00553 0.00225 0.03961 0.01672 -0.02415 -0.02330 -0.01465 0.01254 0.02092 -0.01414 0.02626 0.04245 -0.00022 0.00559 -0.01842 -0.00024 -0.02629 0.02772 -0.08359 0.02441 -0.07459 0.00294 -0.02307 0.02865 -0.02722 -0.04667 -0.02197 0.03770 -0.01319 0.00240 0.01589 0.04267 -0.02226 -0.05718 -0.00802 -0.00768 -0.00591 -0.05275 -0.01548 -0.02189 -0.03394 0.00200 -0.00787 -0.00560 0.03205 0.02584 0.00217 -0.01288 0.02349 0.00846 -0.01042 0.00871 -0.00114 0.00964 0.02040 0.01996 -0.00473 -0.02097 -0.01632 0.01272 -0.00155 -0.01489 0.01272 -0.00916 0.00590 0.01782 0.01429 -0.01194 -0.00709 0.01040 -0.02291 0.03280 0.03991 -0.00499 0.05191 0.01992 -0.03074 -0.00125 0.00308 0.02685 -0.02474 -0.00022 -0.00746 0.04170 0.04653 -0.00581 -0.02086 -0.00292 0.10143 0.03688 -0.02620 0.00853 -0.00802 0.02622 -0.06629 -0.00986 0.06898 -0.05486 -0.00249 0.04320 0.01663 -0.06024 0.02989 0.01884 0.05522 -0.01122 0.03825 0.01240 -0.01756 0.00439 0.00662 0.01322 0.02800 0.11400 0.08129 -0.00249 0.11782 -0.10731 0.15787 0.04564 -0.17416 -0.15911 -0.13835 0.07451 0.06583 -0.11417 0.34803 -0.09830 0.16903 0.11412 -0.17751 -0.27698 -0.07535 -0.24195 0.02436 -0.10175 0.31594 -0.30588 0.31990 -0.73641 0.06514 -0.02957 0.11275 -0.03872 0.06463 0.12868 -0.21012 0.38153 0.59562 0.06410 0.55439 -0.03525 0.10273 -0.12328 0.06861 0.09657 -0.03146 -0.01204 -0.03126 0.03127 0.03819 -0.06873 -0.05882 -0.01309 -0.03285 0.01475 0.00599 0.01204 0.01045 -0.00219 -0.00017 -0.00466 0.01509 0.00113 -0.00407 0.00899 0.00142 0.00864 0.00376 -0.00099 -0.00038 0.00099 -0.00010 -0.00047 0.00197 -0.00402 -0.00465 -0.00413 -0.00699 -0.00016 0.00083 -0.00018 0.00001 -0.00001 -0.00001 0.00011 0.00063 0.00015 0.00004 0.00016 0.00032 -0.00001 0.00015 0.00106 -0.00064 0.00005 -0.00044 0.00003 -0.00079 0.00010 0.00005 0.00008 0.00000 0.00009 -0.00023 0.00377 -0.00009 0.00227 -0.00023 -0.00296 0.00042 -0.00167 0.00109 0.00015 -0.00015 -0.00120 0.00055 0.00131 -0.00189 -0.01046 0.01407 -0.00153 0.01083 0.00221 0.00745 -0.00734 -0.02056 0.00776 0.00981 0.00489 -0.01445 -0.01531 -0.01390 0.00019 0.02099 -0.00146 -0.01217 -0.01777 0.00463 -0.02102 -0.01617 -0.00536 0.00754 -0.01588 -0.00402 -0.01838 0.04561 0.00899 -0.01000 -0.02676 -0.03522 0.03784 -0.10793 0.00930 -0.03292 0.03754 0.01064 0.01217 0.02258 0.01613 -0.00877 0.02254 0.01397 0.13110 0.07270 -0.02637 0.01024 0.00215 0.00131 0.00133 0.00322 0.00201 0.00919 0.00713 -0.00497 -0.01070 0.02056 -0.01159 0.04326 -0.00042 -0.04153 -0.04156 0.01107 0.02871 0.32334 0.09787 -0.51399 0.21688 -0.14912 0.20479 0.01518 -0.57020 0.18937 -0.40598 0.21968 0.01327 -0.13999 0.39306 0.13682 -0.21175 -0.21321 0.16088 0.14140 -0.10223 -0.03130 0.20939 0.23706 -0.14253 0.30221 -0.67620 0.08559 -0.10992 0.01903 -0.87445 -0.25224 -0.97911 -0.06535 -0.27272 0.24182 -0.29420 -0.83334 -0.23413 0.63506 -0.45848 0.04739 0.02533 0.36393 -0.23509 -0.64045 -0.19469 -0.08048 -0.21813 -0.24151 -0.30780 -0.21338 0.21568 -0.21475 0.26095 0.13778 0.40630 0.20173 0.12358 0.20037 -0.24770 -0.14014 0.01574 -0.01766 -0.32138 0.07929 0.15346 -0.00114 -0.02440 -0.16408 -0.09383 0.04647 0.04469 -0.20102 0.13816 -0.17467 0.02997 -0.04177 -0.08995 -0.04874 -0.25197 0.18354 -0.19690 0.38480 0.39811 -0.08431 0.30001 0.31829 -0.30142 0.01697 0.05586 0.26913 -0.20223 -0.08533 -0.11846 0.39801 0.24890 -0.07533 -0.13458 0.08185 0.49512 0.15465 -0.01637 0.04272 0.14533 0.10602 -0.19843 -0.23422 0.12535 -0.15067 -0.08107 0.21520 0.01722 -0.11176 0.15357 0.10052 0.18612 -0.14256 0.15495 -0.00392 0.01899 0.16662 0.05657 0.08666 -0.49504 -0.38369 -0.15287 -0.19696 -0.44443 0.30462 -0.26794 0.28479 1.14180 0.56581 0.44558 -0.04676 -0.17870 0.22056 -0.35174 0.10274 -0.32298 -0.33087 0.37147 0.65539 0.52796 0.14236 -0.27402 0.25511 -0.59572 0.77237 -0.54777 1.58223 -0.05315 -0.02348 -0.10629 -0.09439 -0.30210 0.01979 0.42406 -0.48226 -1.18913 0.18396 -0.39477 0.20597 -0.17375 0.14991 -0.04039 0.17104 -0.07957 0.19135 -0.07102 -0.05032 -0.10015 -0.04281 0.12884 0.05155 0.05682 -0.02212 -0.02402 -0.08817 -0.02327 -0.00720 -0.00462 -0.00784 -0.06665 -0.00243 0.03785 -0.06693 -0.01827 -0.11991 -0.04287 0.02120 0.00650 0.04973 0.01227 0.01005 0.00584 0.01860 0.04013 0.00531 0.03214 0.00049 -0.00127 0.00095 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 -1.5207 3.5249 2.8930 4.8070 -158.8873 -156.0956 -159.3900 -2.6335 2.7907 -6.4935 -0.7630 2.0287 -1.2657 -2.6335 2.7907 -6.4935 -185.3736 36.2513 59.7800 17.6951 14.9939 33.7078 10.8366 0.0067 41.3229 -14.9411 -9222.7839 -2451.3789 -1659.0958 77.8745 40.8128 -133.7813 -70.4222 139.5990 -43.3309 -1790.8686 -1740.8982 -682.8701 -36.0808 73.8980 -30.5410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.1268999999997 AuxInfo=1/0/N:24,25,13,14,23,10,21,18,8,9,19,22,20,15,12,11,16,6,17,5,7,1,3,4,2/E:(1,2)/CRV:7.3,8.3,11.3,13.3,14.3,15.3,17.3,19.3,23.1,24.1/rA:52BrOO1O1CCCCCCCC3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s1s6;s5;s5;s7;s12;s3s11s15;s2s4s7;s12;s15;s19;s18s20;s20;s2;s22;s22;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2793831 0.1210889 0.1138459 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= 294 294 294 294 295 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 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= 20706 NPrTT= 103422 LenC2= 18079 LenP2D= 56189. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 4.27D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 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= 293 294 294 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -1053.55482020073 -1053.56980204858 -0.014981847848 -1053.92270468364 -0.352902635053 -1053.77521358605 0.147491097583 -1054.07105467366 -0.295841087609 -1054.09453586287 -0.023481189211 -1054.09554815371 -0.001012290834 -1054.09580733656 -0.000259182852 -1054.09581669629 -0.000009359732 -1054.09582076844 -0.000004072152 -1054.09582123952 -0.000000471081 -1054.09582126085 -0.000000021324 -1054.09582126389 -0.000000003038 -1054.09582126407 -0.000000000183 -1054.09582126413 -0.000000000057 -1054.09582126410 0.000000000025 -1054.09582126 16 1.041139345412e+03 -7.083383481897e+03 2.671234693393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 301389 IEndB= 301389 NGot= 402653184 MDV= 402461766 LenX= 402461766 LenY= 402368300 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. -5.98288966e-01 1.38679833e+00 1.13819899e+00 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 35 8 8 8 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 1 1 1 1 0.000179223 -0.004402058 -0.025973096 -0.016006682 0.001923552 0.004572052 -0.024431654 -0.075331472 0.001298458 0.067994109 -0.004323835 -0.009554803 -0.004537806 -0.000311828 0.010384266 -0.001847276 0.001775411 0.010921365 0.009033973 -0.009026814 0.006375857 -0.003335332 0.005366951 0.001581660 0.008008686 0.004709111 0.005855805 0.001850947 0.007841345 0.000404782 0.006749689 -0.012631149 0.022970838 0.010277666 0.007426374 0.001276094 0.003659118 0.004557904 -0.015446077 0.006535544 0.007466060 -0.015222356 0.000415298 -0.008214752 -0.001495231 0.024687808 0.060898854 0.000314552 -0.057343506 0.013650158 0.002222697 0.002046055 0.007405704 -0.000019308 -0.006301935 -0.005355748 0.000672362 -0.010375058 -0.000786076 0.001804537 -0.000886727 0.005909435 0.000403597 -0.004201609 0.006512401 0.001502587 -0.003529025 -0.005933671 0.002355835 -0.002521583 -0.001771715 0.004850714 -0.003984410 -0.000545996 -0.004359373 0.001188807 0.001620495 -0.015674633 0.001314855 -0.001930957 0.001279160 0.001868615 -0.000540675 -0.001233077 -0.001097596 -0.001931421 -0.001361375 -0.002747868 -0.000109321 0.000183227 -0.000378785 -0.000454976 -0.000016743 0.000064268 -0.000740515 0.000246856 -0.011645449 0.009877366 -0.004698116 -0.008216197 0.004415884 -0.001533812 -0.000148523 -0.001765197 -0.001189211 -0.002626181 0.007050108 0.003399019 -0.001273528 -0.001802930 -0.000799324 0.009049700 -0.003758841 0.001243443 0.003605995 0.001378204 0.003480250 0.000091495 0.002135295 0.000587182 0.002115190 -0.000540705 -0.000498169 -0.003695072 0.002317058 0.000901764 0.005112719 -0.005355015 -0.001556866 0.001389094 -0.005492578 0.003917410 0.004263442 -0.002556097 0.006056760 0.003719736 -0.003096628 -0.000628101 0.003246327 -0.004896498 -0.002252044 -0.007054198 -0.001097115 0.000662308 0.002369289 0.002794171 0.005118162 0.000661020 0.004025881 -0.004591529 -0.006938476 -0.001224285 0.001422804 0.003625807 -0.005128853 -0.000163160 0.075331472 0.012350774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1054.12183368856 -1054.12193607669 -0.000102388126 -1054.12193511218 0.000000964510 -1054.12193663516 -0.000001522983 -1054.12193711993 -0.000000484771 -1054.12193715770 -0.000000037762 -1054.12193715907 -0.000000001379 -1054.12193715907 0.000000000007 -1054.12193715914 -0.000000000075 -1054.12193716 9 1.039881272300e+03 -7.014318289274e+03 2.637436682784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 301389 IEndB= 301389 NGot= 402653184 MDV= 402461766 LenX= 402461766 LenY= 402368300 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 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 -18.814785 -18.767561 -18.758997 -10.031635 -9.995683 -9.964262 -9.955733 -9.943495 -9.937928 -9.932148 -9.930498 -9.924336 -9.920230 -9.918272 -9.914433 -9.914297 -9.911023 -9.908220 -9.904873 -9.904787 -9.886717 -9.886602 -9.886137 -9.882206 -1.015228 -0.954398 -0.936637 -0.809613 -0.785735 -0.751136 -0.744727 -0.720165 -0.705388 -0.694729 -0.669410 -0.662940 -0.659492 -0.617520 -0.616264 -0.613744 -0.578367 -0.572410 -0.565272 -0.543416 -0.521471 -0.506395 -0.488264 -0.475922 -0.468157 -0.444225 -0.436666 -0.431475 -0.428056 -0.422393 -0.414167 -0.408257 -0.398391 -0.393838 -0.387596 -0.385135 -0.381289 -0.379805 -0.374011 -0.372259 -0.367319 -0.366252 -0.356810 -0.351646 -0.344337 -0.341206 -0.339790 -0.333916 -0.325989 -0.319233 -0.316791 -0.314522 -0.309561 -0.303442 -0.297279 -0.295797 -0.292802 -0.290849 -0.285107 -0.278984 -0.275551 -0.264813 -0.243472 -0.238782 -0.234619 -0.229823 -0.223074 -0.206724 -0.109929 -0.057610 -0.054582 -0.047406 0.003496 0.025148 0.046782 0.052128 0.056365 0.070905 0.080165 0.081612 0.084585 0.091659 0.098525 0.101763 0.103564 0.109693 0.110363 0.113192 0.114390 0.116922 0.129363 0.131210 0.134066 0.138025 0.146717 0.150250 0.152884 0.155451 0.159033 0.163336 0.164870 0.167399 0.168911 0.173746 0.176650 0.180953 0.186012 0.186197 0.190148 0.191695 0.194161 0.197768 0.199838 0.213711 0.216524 0.217809 0.219028 0.226230 0.227315 0.233265 0.239177 0.241145 0.246868 0.253573 0.256005 0.266065 0.272168 0.274442 0.279931 0.282107 0.293625 0.294073 0.295190 0.301551 0.303260 0.307869 0.314779 0.322986 0.327397 0.329057 0.335660 0.339902 0.351658 0.356589 0.362173 0.365593 0.374196 0.378703 0.385686 0.389468 0.396620 0.401847 0.403786 0.407593 0.413759 0.422957 0.426482 0.433496 0.435551 0.441265 0.449541 0.454563 0.457068 0.463746 0.468499 0.472563 0.476908 0.484691 0.496114 0.497081 0.505745 0.509449 0.521285 0.531051 0.534846 0.544973 0.558912 0.572312 0.574936 0.580543 0.587137 0.592146 0.609772 0.615112 0.622583 0.640384 0.648340 0.655382 0.687517 0.695034 0.704562 0.717819 0.742955 0.762158 0.780080 0.796783 0.806542 0.824099 0.831740 0.838296 0.846349 0.868359 0.875571 0.882313 0.892125 0.897806 0.913716 0.923006 0.939501 0.944753 0.953202 0.958802 0.977082 0.996630 1.007410 1.018245 1.034283 1.046874 1.056285 1.060572 1.068147 1.076355 1.079281 1.087994 1.098467 1.111158 1.114646 1.121974 1.127765 1.131452 1.136128 1.149914 1.159416 1.166970 1.179751 1.192749 1.203192 1.210470 1.229737 1.236082 1.264369 1.271418 1.282996 1.308616 1.345606 1.357356 1.379832 1.391953 1.409722 1.448726 1.500626 1.507055 1.544304 1.688965 1.702992 1.764690 7.756540 22.331369 22.462835 22.503953 22.515926 22.550957 22.559083 22.605133 22.613147 22.620597 22.623341 22.624490 22.640507 22.676510 22.680213 22.685244 22.689733 22.719103 22.735144 22.753414 22.786406 22.809398 41.512140 41.552211 41.560399 29.115797 29.116553 29.116785 15.955480 15.954389 15.956190 15.958407 15.958215 15.958733 15.956777 15.953435 15.951963 15.954596 15.954103 15.953332 15.958676 15.952281 15.956875 15.957825 15.956428 15.955094 15.957091 15.957122 15.955187 2.484275 2.609360 2.825191 1.385658 1.391740 1.124732 1.353312 1.404635 1.175136 1.566693 1.452821 1.567341 1.541850 1.400069 1.349833 1.450236 1.388138 1.524604 1.488807 1.456760 1.394684 1.628001 1.519328 1.359074 1.111222 1.347805 1.269527 1.209606 1.281305 1.104379 1.441792 1.635697 1.236457 1.205691 1.173772 1.364628 1.457175 1.219362 1.347567 1.090404 1.294085 1.117222 1.578608 1.327125 1.112884 1.074175 1.181129 1.253638 1.346530 1.730589 1.464156 1.383177 1.279995 1.221235 1.255224 1.348863 1.331374 1.234384 1.324327 1.445424 1.532736 2.264460 0.940887 1.169303 1.273756 2.169984 1.291920 2.233447 1.722678 1.785652 1.934013 1.477921 1.723433 1.596885 0.840801 0.462476 0.478300 1.137322 1.189744 1.210391 1.192754 1.337487 1.249167 1.320321 1.240126 1.017259 1.160911 1.139031 1.316102 1.192664 1.210006 1.264657 1.275792 1.251852 1.162684 1.306493 1.522327 1.651102 1.264154 1.321471 1.207894 1.184786 1.162089 1.375441 1.583861 1.334874 1.088687 1.440734 1.363253 1.172698 1.329744 1.262031 1.365962 1.372310 1.298696 1.274973 1.624888 1.290266 1.543770 1.481288 1.763234 1.250470 1.258221 1.662727 1.386006 1.755916 1.538244 1.434088 1.545653 1.582018 1.609970 1.793926 1.876167 1.529195 1.760417 1.806369 1.610046 1.726474 1.500184 1.269421 1.917291 1.546199 1.597341 2.058053 2.079912 1.867286 1.887136 1.786916 1.797594 2.066451 2.040845 2.042763 1.906998 2.241442 1.965827 2.112482 1.768921 2.494938 1.746801 2.099294 1.905741 2.104492 2.423554 1.960626 1.834462 2.149017 2.111514 2.624094 1.926364 2.100292 1.985334 2.047025 1.921110 1.892946 2.248912 1.671318 1.929428 2.280636 1.850971 2.107666 1.899128 1.946687 2.174618 2.422145 2.478718 2.693326 2.276440 2.234304 2.288644 2.219630 2.353611 2.111426 2.279878 2.142811 2.506400 2.578887 2.336321 2.580557 2.525734 2.823499 2.591065 2.612382 2.632188 2.707209 2.720682 2.684978 2.740371 2.533823 2.847766 3.092601 3.022334 2.953189 2.887728 3.008925 2.896240 2.907768 2.790118 2.774263 3.083516 2.855051 2.700644 2.747725 2.825416 2.773107 2.774166 2.797979 2.647923 2.839660 2.622879 2.820802 2.700429 2.738389 2.813718 2.875361 2.878092 2.759585 2.807287 2.792554 2.749748 2.628471 3.000877 2.772252 2.839595 2.880108 3.033412 2.903289 3.005775 3.212982 3.025992 3.046432 3.118662 3.351640 3.303940 5.073157 5.163299 5.436820 3.519957 57.410454 57.403021 57.392049 57.414746 57.410652 57.414804 57.408694 57.403172 57.400377 57.396666 57.404261 57.390420 57.398424 57.385573 57.384758 57.382518 57.403503 57.402845 57.396387 57.405794 57.386906 105.847963 105.842758 105.839060 1.039881272300D+03 PT16083.800S Wed Dec 6 01:05:37 2017 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.21306 0.77154 1.35792 1.37616 0.93096 0.52690 0.51698 0.17805 0.03385 0.03194 0.02400 1.13233 0.85934 0.94618 0.88004 1.21102 1.06627 1.17006 0.39714 0.24496 0.37177 1.13244 0.85921 0.97308 0.84778 1.31018 1.10995 0.98610 0.39924 0.20046 0.33561 1.13244 0.85920 0.97264 0.83587 1.08800 1.20814 1.11910 0.20179 0.39384 0.38327 1.17431 0.81371 0.71408 0.58775 0.85652 0.86543 0.87146 -0.02866 -0.05473 -0.07323 1.17430 0.81389 0.71041 0.66663 0.86263 0.86299 0.89604 0.02145 -0.04408 0.12263 1.17432 0.81375 0.72035 0.57195 0.86130 0.85600 0.87747 -0.06102 -0.01036 -0.05353 1.17429 0.81410 0.72180 0.65472 0.88146 0.88854 0.89258 0.10378 0.17354 0.21885 1.17429 0.81408 0.72138 0.65801 0.91693 0.85529 0.89074 0.20110 0.08423 0.19006 1.17424 0.81417 0.71945 0.64571 0.86384 0.88598 0.92510 0.06224 0.14001 0.18906 1.17445 0.81368 0.70747 0.94764 0.91923 0.94216 0.71163 0.25444 0.30210 0.06630 1.17437 0.81360 0.75408 0.43051 0.91442 0.92252 0.75575 -0.11148 -0.27667 0.19085 1.17420 0.81409 0.72051 0.73680 0.93670 0.91604 0.87447 0.24245 0.24876 0.15176 1.17418 0.81417 0.71952 0.74249 0.92413 0.93524 0.87402 0.22009 0.25620 0.14175 1.17427 0.81365 0.74668 0.48531 0.92228 0.91429 0.80509 -0.06284 -0.10615 0.23262 1.17454 0.81356 0.78902 0.34076 0.91403 0.88976 0.69723 0.07293 0.05603 0.14915 1.17459 0.81366 0.80242 0.26585 0.86249 0.83918 0.75976 0.08840 0.10198 0.14516 1.17431 0.81392 0.74940 0.54517 0.92664 0.94287 0.77644 0.03154 0.18732 0.23507 1.17432 0.81378 0.74799 0.60695 0.92343 0.95847 0.75201 0.16040 0.21789 0.21592 1.17438 0.81388 0.75659 0.39215 0.91455 0.92245 0.76059 -0.16548 -0.36278 0.18049 1.17437 0.81391 0.75123 0.58054 0.93467 0.93276 0.75699 0.20549 0.14320 0.24971 1.17429 0.81406 0.72172 0.60537 0.86568 0.90195 0.86548 0.10620 0.15081 0.03777 1.17433 0.81430 0.75273 0.66769 0.95188 0.78201 0.91699 0.16987 0.11518 0.16258 1.17423 0.81430 0.72759 0.68417 0.92752 0.90107 0.89071 0.22387 0.19246 0.17256 1.17423 0.81430 0.72749 0.68437 0.91853 0.91623 0.88465 0.20946 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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 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1.17441 0.81394 0.75155 0.59059 0.92766 0.92756 0.74902 0.19503 0.13224 0.25226 1.17432 0.81407 0.72137 0.61506 0.85774 0.90330 0.85853 0.10559 0.14977 0.04418 1.17437 0.81430 0.75170 0.67528 0.93379 0.77402 0.91986 0.16914 0.10870 0.17918 1.17427 0.81433 0.72617 0.69404 0.92078 0.89609 0.88253 0.21886 0.19514 0.17171 1.17427 0.81433 0.72628 0.69327 0.91114 0.90995 0.87783 0.20527 0.21947 0.15891 0.50388 0.25359 0.51294 0.26713 0.51737 0.27937 0.51381 0.26592 0.51284 0.26318 0.51543 0.26865 0.51332 0.27554 0.50873 0.14858 0.51599 0.26020 0.50870 0.24294 0.51267 0.26944 0.50853 0.24300 0.51549 0.27887 0.50796 0.24300 0.51787 0.25399 0.51060 0.20634 0.51620 0.24626 0.51812 0.27395 0.51261 0.25188 0.51001 0.24939 0.50934 0.24246 0.51099 0.26809 0.51082 0.27477 0.51095 0.26478 0.51087 0.26348 0.51088 0.27529 0.51081 0.26787 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 Br O O O 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 H H H H -0.013996 -0.289761 -0.192114 -0.211054 0.198210 -0.074507 0.217097 -0.478948 -0.459736 -0.443181 -0.777013 0.438025 -0.754843 -0.761125 0.094481 0.094654 0.145148 -0.386136 -0.562558 0.586204 -0.514261 -0.243931 -0.500335 -0.693910 -0.690714 0.242530 0.219930 0.203260 0.220273 0.223973 0.215922 0.211142 0.342691 0.223808 0.248357 0.217889 0.248476 0.205645 0.249039 0.228138 0.283067 0.237532 0.207931 0.235510 0.240599 0.248194 0.220926 0.214404 0.224274 0.225650 0.213825 0.221320 0.00000 -5.66224697e-01 1.68382637e+00 1.39676088e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4392 4.2799 3.5502 5.7439 -154.1970 -158.1749 -160.3918 -0.8705 7.2204 -7.6651 3.3909 -0.5870 -2.8039 -0.8705 7.2204 -7.6651 -158.6058 56.9058 73.0233 14.2951 28.4794 63.2995 14.9930 1.1113 45.9288 -23.7824 -9207.2259 -2526.9517 -1769.6648 132.9356 179.8830 -115.0932 -82.2042 138.0038 -61.9295 -1872.4276 -1794.9763 -702.0737 -87.3882 92.6130 -37.0933 0 -1054.1219372 9.181E-9 3.65E-5 2.5210403,-0.4364227,-2.0846175,-0.6471728,5.3682007,-5.6987891 C01 [X(C21H27Br1O3)] -0.5662247 1.6838264 1.3967609 @ -0.000027560 -0.000021446 -0.000047538 0.000048367 0.000010142 -0.000089987 0.000017738 0.000062092 0.000005245 -0.000017042 0.000027827 0.000003588 0.000020598 0.000040890 -0.000021788 0.000040500 0.000009531 0.000030880 -0.000136007 -0.000004782 -0.000176515 0.000028604 0.000011527 -0.000036344 0.000031392 0.000068804 0.000051664 -0.000032073 -0.000055973 -0.000022568 0.000025606 0.000055738 0.000103248 -0.000016314 -0.000039235 0.000047046 -0.000021072 -0.000048585 0.000004047 -0.000048353 -0.000028744 0.000073681 -0.000021872 0.000049149 -0.000021828 -0.000020777 -0.000121941 -0.000016075 0.000055165 -0.000068176 0.000197699 0.000010520 0.000004092 -0.000014306 0.000025966 -0.000022271 -0.000011654 0.000008917 0.000006496 0.000021663 -0.000021049 -0.000011071 -0.000005460 -0.000028236 -0.000016213 -0.000053232 0.000034384 0.000012994 0.000030927 0.000011181 0.000013094 -0.000003943 0.000026683 0.000011654 0.000051385 -0.000005613 -0.000000334 -0.000053988 -0.000010088 0.000012138 0.000002437 0.000006692 0.000012773 -0.000001141 -0.000000552 -0.000004478 -0.000019922 -0.000002527 0.000004959 0.000005577 0.000013291 0.000005584 -0.000002561 0.000003784 0.000007692 0.000010208 0.000000608 0.000009267 0.000005479 0.000022156 0.000012147 -0.000001704 -0.000000214 -0.000014069 -0.000005375 0.000003236 -0.000000712 -0.000012906 -0.000012565 -0.000003575 -0.000020560 0.000006573 0.000017240 -0.000021331 0.000018344 -0.000000110 0.000018367 -0.000012945 -0.000002626 -0.000014975 -0.000012831 0.000003894 0.000002753 0.000000864 0.000002331 -0.000004301 -0.000004045 -0.000001450 -0.000009211 -0.000002160 0.000017872 0.000007920 0.000005107 0.000011681 0.000002626 -0.000005932 -0.000002955 0.000011792 0.000003854 -0.000005038 0.000004201 -0.000005124 -0.000001064 0.000008398 0.000002185 0.000007614 0.000006134 0.000000949 -0.000006510 -0.000011326 -0.000007305 -0.000008580 -0.000002441 -0.000001004 -0.000019283 -0.000003987 380.1268999999997 AuxInfo=1/0/N:24,25,13,14,23,10,21,18,8,9,19,22,20,15,12,11,16,6,17,5,7,1,3,4,2/E:(1,2)/CRV:7.3,8.3,11.3,13.3,14.3,15.3,17.3,19.3,23.1,24.1/rA:52BrOO1O1CCCCCCCC3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s1s6;s5;s5;s7;s12;s3s11s15;s2s4s7;s12;s15;s19;s18s20;s20;s2;s22;s22;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000220361 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H27BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.1268999999997 0 1 AuxInfo=1/0/N:24,25,13,14,23,10,21,18,8,9,19,22,20,15,12,11,16,6,17,5,7,1,3,4,2/E:(1,2)/CRV:7.3,8.3,11.3,13.3,14.3,15.3,17.3,19.3,23.1,24.1/rA:52BrOO1O1CCCCCCCC3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s1s6;s5;s5;s7;s12;s3s11s15;s2s4s7;s12;s15;s19;s18s20;s20;s2;s22;s22;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10893.inp" -scrdir="/scratch/" chk=000220361-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 000220361 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 79 16 16 16 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 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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| 0.000285 0.000090 0.094798 0.023845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.964815e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2282.8783614154 305 703 305 92 92 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 C21H27BrO3 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 0 380.1268999999997 AuxInfo=1/0/N:24,25,13,14,23,10,21,18,8,9,19,22,20,15,12,11,16,6,17,5,7,1,3,4,2/E:(1,2)/CRV:7.3,8.3,11.3,13.3,14.3,15.3,17.3,19.3,23.1,24.1/rA:52BrOO1O1CCCCCCCC3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s1s6;s5;s5;s7;s12;s3s11s15;s2s4s7;s12;s15;s19;s18s20;s20;s2;s22;s22;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2793831 0.1210889 0.1138459 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= 20706 NPrTT= 103422 LenC2= 18079 LenP2D= 56189. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 4.27D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 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= 294 294 295 295 295 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -1053.59279795876 -1053.40090350675 0.191894452010 -1053.79603585347 -0.395132346724 -1053.98011007879 -0.184074225323 -1054.09945622564 -0.119346146853 -1054.12028560145 -0.020829375803 -1054.12153231620 -0.001246714754 -1054.12197328208 -0.000440965879 -1054.12200614802 -0.000032865941 -1054.12201152687 -0.000005378850 -1054.12201240918 -0.000000882310 -1054.12201255909 -0.000000149909 -1054.12201256404 -0.000000004947 -1054.12201256507 -0.000000001035 -1054.12201256511 -0.000000000038 -1054.12201256514 -0.000000000030 -1054.12201257 16 1.039880975484e+03 -7.014318169489e+03 2.637436820025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 301897 IEndB= 301897 NGot= 402653184 MDV= 402461258 LenX= 402461258 LenY= 402367792 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. 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= 402652355 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= 760000000 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. 157 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 4.28D+02 9.40D+00. AX will form 157 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.49D+02 2.83D+00. 156 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 2.44D-01 4.74D-02. 156 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 9.96D-05 6.51D-04. 91 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.08D-08 1.31D-05. 4 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.13D-12 7.27D-08. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.56D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 723 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.821 -5.336 238.979 -11.659 -11.150 210.716 472.975 -33.961 473.660 -32.599 -42.381 388.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13412S Wed Dec 6 02:01:48 2017 -18.81478 -18.76755 -18.75899 -10.03163 -9.99569 -9.96426 -9.95573 -9.94349 -9.93794 -9.93215 -9.93050 -9.92434 -9.92023 -9.91828 -9.91444 -9.91430 -9.91102 -9.90823 -9.90488 -9.90480 -9.88673 -9.88660 -9.88614 -9.88219 -1.01522 -0.95440 -0.93663 -0.80962 -0.78574 -0.75113 -0.74473 -0.72016 -0.70539 -0.69473 -0.66941 -0.66293 -0.65950 -0.61752 -0.61626 -0.61374 -0.57837 -0.57241 -0.56527 -0.54342 -0.52147 -0.50639 -0.48826 -0.47592 -0.46816 -0.44422 -0.43666 -0.43148 -0.42806 -0.42239 -0.41416 -0.40825 -0.39839 -0.39384 -0.38759 -0.38513 -0.38129 -0.37980 -0.37401 -0.37226 -0.36732 -0.36625 -0.35681 -0.35164 -0.34433 -0.34121 -0.33979 -0.33392 -0.32599 -0.31923 -0.31679 -0.31452 -0.30956 -0.30344 -0.29728 -0.29580 -0.29280 -0.29085 -0.28510 -0.27899 -0.27555 -0.26481 -0.24346 -0.23879 -0.23462 -0.22982 -0.22307 -0.20672 -0.10993 -0.05761 -0.05458 -0.04741 0.00350 0.02515 0.04683 0.05222 0.05641 0.07094 0.08016 0.08161 0.08460 0.09165 0.09852 0.10176 0.10357 0.10970 0.11036 0.11320 0.11439 0.11692 0.12936 0.13121 0.13406 0.13801 0.14671 0.15025 0.15288 0.15544 0.15904 0.16332 0.16486 0.16740 0.16891 0.17374 0.17665 0.18095 0.18601 0.18619 0.19015 0.19169 0.19416 0.19777 0.19983 0.21371 0.21652 0.21780 0.21902 0.22623 0.22730 0.23327 0.23917 0.24114 0.24685 0.25357 0.25598 0.26606 0.27214 0.27445 0.27994 0.28210 0.29363 0.29406 0.29518 0.30154 0.30325 0.30785 0.31475 0.32299 0.32739 0.32907 0.33567 0.33988 0.35167 0.35658 0.36215 0.36561 0.37417 0.37870 0.38568 0.38950 0.39663 0.40184 0.40382 0.40761 0.41375 0.42294 0.42649 0.43349 0.43555 0.44127 0.44953 0.45457 0.45707 0.46370 0.46850 0.47257 0.47688 0.48470 0.49609 0.49709 0.50572 0.50944 0.52128 0.53102 0.53485 0.54498 0.55888 0.57230 0.57492 0.58057 0.58715 0.59219 0.60977 0.61511 0.62261 0.64037 0.64836 0.65535 0.68752 0.69506 0.70457 0.71792 0.74295 0.76216 0.78008 0.79677 0.80654 0.82408 0.83174 0.83831 0.84635 0.86835 0.87558 0.88233 0.89212 0.89784 0.91370 0.92303 0.93952 0.94475 0.95321 0.95880 0.97708 0.99663 1.00740 1.01824 1.03429 1.04687 1.05628 1.06057 1.06816 1.07636 1.07929 1.08799 1.09847 1.11113 1.11465 1.12198 1.12776 1.13148 1.13613 1.14991 1.15938 1.16696 1.17976 1.19275 1.20319 1.21045 1.22975 1.23609 1.26439 1.27142 1.28301 1.30861 1.34560 1.35735 1.37982 1.39196 1.40971 1.44874 1.50063 1.50709 1.54432 1.68898 1.70299 1.76467 7.75654 22.33137 22.46284 22.50396 22.51592 22.55095 22.55907 22.60513 22.61315 22.62060 22.62335 22.62449 22.64050 22.67651 22.68021 22.68524 22.68973 22.71910 22.73515 22.75341 22.78640 22.80940 41.51214 41.55222 41.56040 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 Br O O O 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 H H H H -0.013936 -0.289715 -0.192064 -0.211052 0.197573 -0.073785 0.217038 -0.479075 -0.459989 -0.443034 -0.777107 0.438171 -0.754899 -0.760886 0.094305 0.094635 0.145010 -0.386151 -0.562338 0.586102 -0.514235 -0.243796 -0.500359 -0.693956 -0.690773 0.242409 0.219985 0.203299 0.220294 0.224058 0.215927 0.211149 0.342714 0.223877 0.248381 0.217929 0.248421 0.205592 0.248961 0.228104 0.282998 0.237518 0.207909 0.235520 0.240599 0.248213 0.220945 0.214413 0.224283 0.225653 0.213833 0.221334 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 Br O O O C C C C C C C C C C C C C C C C C C C C C -0.013936 -0.289715 -0.192064 -0.211052 0.197573 0.168624 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8317 31.1312 31.5793 41.6831 58.0912 73.5579 94.3677 105.5736 107.8349 114.4560 123.3046 130.8707 137.7901 168.1284 189.8213 195.8842 206.8496 215.0820 219.8931 245.5031 256.0749 275.8661 280.1396 289.4756 297.6639 317.0748 327.8747 344.4728 349.3789 375.2532 393.4124 414.1796 442.3917 454.5236 466.8103 473.5886 484.0508 500.0687 539.7761 561.5850 603.6597 614.2946 655.6483 676.1924 690.8085 701.9524 719.3430 746.9692 753.8842 793.5191 810.4460 836.4585 844.0135 846.8979 862.9876 886.9220 904.3113 915.5779 917.8665 941.3160 946.8187 956.0245 957.0666 974.1549 975.7016 991.0361 1025.1303 1054.3102 1058.7816 1078.4784 1088.7621 1091.9963 1098.3642 1113.4988 1114.8186 1121.1119 1129.6453 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