Gaussian 09 GINC-KIMIK2099 CBGUSER 000010089 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.25159999999977 0 1 AuxInfo=1/0/N:20,12,15,25,26,21,23,22,24,16,18,17,19,7,8,13,14,6,5,9,10,11,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,25.1/rA:55OO1NCCCCCC3C3C3CCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s4;s2s4;s5;s1s7;s1s8;s11;s9;s10;s9;s10;s15;s16;s17;s18;s19;s21s23;s22s24;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20584.inp" -scrdir="/scratch/" chk=000010089.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000010089 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R55 R56 R57 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 13 14 11 5 7 8 6 9 10 11 6 12 27 28 29 13 30 31 14 32 33 16 18 17 19 15 34 35 36 37 38 39 40 20 41 42 21 43 22 44 23 45 24 46 47 48 49 25 50 26 51 25 52 26 53 54 55 1.428 1.4281 1.2341 1.4615 1.4695 1.4696 1.576 1.555 1.5623 1.5751 1.5505 1.5315 1.0964 1.0965 1.0979 1.526 1.0976 1.0931 1.526 1.0974 1.0919 1.3642 1.3643 1.3608 1.361 1.5287 1.0935 1.0944 1.0776 1.097 1.0948 1.0949 1.0971 1.5202 1.0905 1.094 1.3949 1.0834 1.3949 1.0846 1.3949 1.0777 1.3948 1.0805 1.095 1.0944 1.095 1.3946 1.0862 1.3947 1.0861 1.3949 1.0863 1.3949 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 7 6 6 6 9 9 10 3 3 3 6 6 12 4 4 4 5 5 28 3 3 3 13 13 30 3 3 3 14 14 32 4 4 16 4 4 17 2 2 4 5 5 5 34 34 35 1 1 1 7 7 37 1 1 1 8 8 39 11 11 11 20 20 41 9 9 21 10 10 22 9 9 23 10 10 24 15 15 15 47 47 48 16 16 25 17 17 26 18 18 25 19 19 26 21 21 23 22 22 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 7 8 8 9 10 11 10 11 11 6 12 27 12 27 27 5 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 16 18 18 17 19 19 4 15 15 34 35 36 35 36 36 7 37 38 37 38 38 8 39 40 39 40 40 20 41 42 41 42 42 21 43 43 22 44 44 23 45 45 24 46 46 47 48 49 48 49 49 25 50 50 26 51 51 25 52 52 26 53 53 23 54 54 24 55 55 110.8162 110.7964 110.8014 110.0356 107.3555 112.4741 109.8507 109.8032 113.7034 103.7482 111.5907 108.3076 108.8452 110.3298 109.2288 108.472 117.582 106.2943 110.1248 108.4611 106.4039 107.608 109.8225 110.6384 112.2961 109.6094 105.6533 108.6813 109.8496 110.8107 113.1666 109.6617 104.1102 109.0125 117.6864 117.6914 124.6222 117.4063 117.4238 125.1698 121.9657 119.7998 118.0009 112.4147 111.8832 115.8491 106.4739 110.4335 98.623 110.3758 109.485 107.6387 111.6943 109.9393 107.5841 110.3914 107.6135 109.4455 109.9755 111.7147 107.5741 112.535 110.6335 108.8269 109.2823 107.6915 107.7119 117.6916 124.7252 117.5247 117.4153 123.3578 119.2264 117.6822 126.315 115.9351 117.4084 126.3297 116.2592 111.1498 110.3449 110.989 108.0935 107.9458 108.2042 119.9971 120.0294 119.9704 119.9992 120.0041 119.9967 120.0013 120.0673 119.9276 120.0038 120.0646 119.9315 120.0056 119.9997 119.9939 120.0035 119.9984 119.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 6 6 10 10 11 11 6 6 9 9 11 11 6 6 9 9 10 10 3 3 3 12 12 12 27 27 27 3 3 3 6 6 6 27 27 27 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 18 18 4 4 16 16 4 4 19 19 4 4 17 17 2 2 2 4 4 4 11 11 11 41 41 41 42 42 42 9 9 43 43 10 10 44 44 9 9 45 45 10 10 46 46 16 16 50 50 17 17 51 51 18 18 52 52 19 19 53 53 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 13 13 13 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 7 37 38 8 39 40 6 12 27 6 12 27 13 30 31 13 30 31 14 32 33 14 32 33 5 28 29 5 28 29 5 28 29 16 18 16 18 16 18 17 19 17 19 17 19 2 15 2 15 2 15 4 28 29 4 28 29 4 28 29 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 21 43 21 43 23 45 23 45 22 44 22 44 24 46 24 46 20 41 42 20 41 42 47 48 49 47 48 49 47 48 49 25 50 25 50 26 51 26 51 25 52 25 52 26 53 26 53 23 54 23 54 24 55 24 55 21 54 21 54 22 55 22 55 59.7743 -63.5721 179.7631 -59.7262 -179.7525 63.6296 58.9138 -179.4518 -61.705 -178.653 -57.0186 60.7282 179.5257 58.3962 -63.2295 56.6477 -64.4818 173.8926 -179.483 -58.1578 64.6428 -56.608 64.7172 -172.4821 62.8766 -58.786 -175.0667 -176.2321 62.1053 -54.1754 -61.2216 177.1158 60.8351 92.5687 -87.4627 -29.9932 149.9754 -145.7121 34.2565 -179.4784 0.4896 -60.0018 119.9662 61.8667 -118.1652 125.1168 -60.4517 4.7943 179.2259 -114.4369 59.9947 175.9894 -63.4722 52.0414 55.5328 176.0712 -68.4152 -63.6164 56.922 172.4356 -58.5571 61.1947 173.1653 63.8497 -176.3985 -64.4279 -176.5422 -56.7904 55.1802 -58.0321 64.0214 -176.6255 63.7142 -174.2323 -54.8792 -179.3527 -57.2992 62.0539 57.9397 176.5341 -64.0883 -64.0722 54.5222 173.8998 179.4071 -61.9985 57.3791 179.9895 -2.8685 0.0233 177.1653 -179.9811 3.1472 -0.0149 -176.8866 179.9899 -0.2683 0.0246 179.7664 -179.9862 -0.6118 -0.0209 179.3535 -5.7564 -128.3221 113.5239 179.6871 57.1214 -61.0326 59.8697 179.7775 -60.2805 -176.8075 -56.8997 63.0424 -60.0698 59.838 179.7801 -0.0206 179.3341 -177.372 1.9828 -0.0168 179.9446 -179.7698 0.1917 0.0038 -179.2906 177.2011 -2.0932 0.0095 179.874 -179.4285 0.436 0.011 179.701 -179.3442 0.3458 0.0073 -179.974 -179.9542 0.0646 -0.0024 -179.6924 179.293 -0.397 -0.0035 179.9777 -179.8682 0.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 330 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 20241 LenP2D= 62605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.06D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00246 0.00346 0.00386 0.00456 0.00735 0.00769 0.00873 0.00882 0.01027 0.01276 0.01406 0.01630 0.01803 0.01991 0.02151 0.02155 0.02157 0.02157 0.02158 0.02158 0.02159 0.02161 0.02241 0.02247 0.02321 0.02365 0.02407 0.02416 0.02460 0.02587 0.02760 0.03262 0.03617 0.03981 0.04432 0.04534 0.04713 0.04860 0.04995 0.05174 0.05321 0.05385 0.05551 0.05584 0.05647 0.05675 0.05815 0.06302 0.06351 0.06374 0.06530 0.06667 0.08437 0.08751 0.08844 0.08995 0.09235 0.09357 0.09617 0.10905 0.11618 0.11673 0.12825 0.13121 0.13264 0.15050 0.15181 0.15719 0.15862 0.15967 0.15988 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16004 0.16011 0.16032 0.16092 0.16458 0.16929 0.17683 0.18234 0.21327 0.21733 0.21924 0.21978 0.21995 0.22003 0.22036 0.22787 0.23312 0.23465 0.24392 0.25346 0.25692 0.26103 0.26601 0.27521 0.27883 0.28494 0.28794 0.29741 0.29949 0.30257 0.30807 0.32697 0.33395 0.33879 0.33955 0.33967 0.34002 0.34023 0.34175 0.34222 0.34232 0.34246 0.34260 0.34294 0.34305 0.34331 0.34430 0.34486 0.34573 0.34849 0.34907 0.35228 0.35249 0.35258 0.35262 0.35266 0.35267 0.35411 0.35564 0.35983 0.36103 0.36429 0.37369 0.38336 0.38996 0.40251 0.42554 0.42610 0.43749 0.43890 0.44795 0.46277 0.46478 0.46505 0.47084 0.50596 0.51094 0.52148 0.53399 0.88917 RFO step: Lambda=-6.14644023D-07. 1 2 3 0.00175962 0.00000191 0.00000000 0.00000135 0.00000015 0.00000015 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 R55 R56 R57 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 2.78233 2.77995 2.37976 2.84982 2.81596 2.80865 2.97142 2.92778 2.95319 2.96703 2.94411 2.91184 2.10605 2.08922 2.08902 2.90315 2.11438 2.08899 2.90861 2.11559 2.08471 2.68511 2.68237 2.68647 2.67812 2.90274 2.09062 2.08539 2.08533 2.10082 2.08390 2.08425 2.10111 2.91164 2.09488 2.08874 2.66716 2.07172 2.66404 2.07134 2.67148 2.06315 2.67346 2.06754 2.08669 2.08748 2.08373 2.67133 2.07126 2.67426 2.07059 2.66937 2.07122 2.66855 2.07117 2.07084 2.07053 1.90838 1.94514 2.04468 1.89738 1.88761 1.93657 1.95638 1.91504 2.00308 1.76300 1.86230 1.97051 1.90308 1.96100 1.89508 1.87045 2.05918 1.85836 1.93374 1.87141 1.87795 1.85175 1.92801 1.93555 1.91705 1.90478 1.90546 1.87193 1.90963 1.95878 1.92085 1.89717 1.88867 1.88726 2.06250 2.15700 2.05893 2.06024 2.15631 2.06620 2.13315 2.09731 2.04971 1.94887 1.95084 1.91851 1.89232 1.88723 1.86296 1.93949 1.91414 1.84054 1.91239 1.94089 1.91528 1.94960 1.84012 1.91440 1.93704 1.90627 1.91553 1.96835 1.87896 1.91059 1.91440 1.93499 1.85211 2.11778 2.08401 2.08132 2.11147 2.07833 2.09337 2.10811 2.09570 2.07901 2.10672 2.10457 2.07187 1.93434 1.92746 1.93570 1.89143 1.87408 1.89931 2.09685 2.08957 2.09675 2.09783 2.08891 2.09645 2.10565 2.08319 2.09434 2.10157 2.08674 2.09487 2.07900 2.10176 2.10242 2.08249 2.10072 2.09997 0.98915 -1.12792 3.09411 -1.00483 -3.11049 1.11135 1.44676 -2.67381 -0.59692 -2.63598 -0.47337 1.60352 -2.97466 1.19433 -0.87176 1.02918 -1.08502 3.13208 3.03189 -1.14385 0.95878 -1.02747 1.07998 -3.10058 0.86925 -1.23303 3.04413 2.97045 0.86817 -1.13785 -1.35622 2.82469 0.81867 1.35922 -1.67544 -0.75539 2.49314 -2.72562 0.52291 -3.05000 0.12354 -0.96514 2.20839 1.15622 -1.95343 2.41718 -0.80770 0.25494 -2.96994 -1.80337 1.25494 -2.83659 -0.74109 1.24437 1.27812 -2.90956 -0.92411 -0.78762 1.30788 -2.98985 -1.03607 1.08722 -3.13058 1.07118 -3.08872 -1.02333 -3.13180 -1.00851 1.05688 -1.02114 1.09695 -3.06580 1.11123 -3.05386 -0.93342 -3.13097 -1.01287 1.10756 1.03824 3.08635 -1.08264 -1.10629 0.94182 3.05601 3.13120 -1.10387 1.01032 -3.04224 0.11227 -0.00150 -3.13017 3.04360 -0.12715 0.00875 3.12118 -3.12254 0.02447 -0.01121 3.13580 3.12470 -0.02421 0.01515 -3.13376 0.35494 -1.75931 2.51795 -2.70515 1.46378 -0.54214 1.10767 -3.07927 -0.97224 -3.08156 -0.98531 1.12173 -1.04182 1.05443 -3.12172 -0.00440 -3.14017 3.12429 -0.01147 0.00232 -3.13960 3.13846 -0.00347 -0.01023 3.12949 -3.12294 0.01679 -0.01032 3.13266 3.13846 -0.00175 0.00306 -3.13352 3.13881 0.00223 0.00283 -3.14037 -3.13843 0.00156 0.00416 3.14074 -3.13555 0.00103 0.00113 -3.13886 3.14133 0.00134 0.00002 0.00009 0.00012 -0.00014 -0.00010 -0.00005 -0.00007 -0.00015 0.00012 0.00006 -0.00001 -0.00003 0.00008 0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00002 0.00004 0.00003 -0.00002 0.00002 0.00005 0.00003 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 0.00003 0.00001 0.00007 -0.00006 0.00003 0.00002 0.00002 0.00001 0.00005 0.00003 0.00004 0.00002 0.00001 0.00001 0.00000 0.00004 0.00001 0.00003 0.00001 0.00006 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00007 -0.00001 -0.00002 0.00004 -0.00005 0.00005 0.00003 -0.00003 -0.00002 0.00002 -0.00005 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00018 0.00003 0.00009 0.00005 0.00005 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00010 0.00000 0.00010 0.00000 -0.00001 -0.00005 0.00000 0.00002 0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00005 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 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0.00000 0.00003 0.00002 0.00005 0.00011 0.00002 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00009 0.00002 0.00017 0.00003 0.00001 0.00002 0.00003 0.00003 -0.00035 0.00034 0.00026 0.00042 -0.00028 0.00051 0.00029 -0.00032 -0.00030 0.00014 -0.00006 -0.00022 -0.00018 0.00008 0.00031 0.00009 -0.00025 -0.00027 0.00027 0.00006 0.00018 0.00002 0.00007 0.00026 0.00014 -0.00006 -0.00045 0.00004 0.00009 0.00013 0.00004 -0.00032 0.00022 -0.00016 -0.00001 -0.00001 0.00003 -0.00014 0.00030 -0.00016 -0.00027 0.00015 0.00015 0.00001 -0.00009 -0.00024 0.00003 -0.00002 0.00033 0.00024 -0.00005 0.00019 -0.00013 -0.00025 0.00001 -0.00009 0.00024 -0.00003 -0.00016 0.00007 -0.00003 -0.00011 -0.00038 0.00046 -0.00002 0.00013 -0.00009 0.00006 0.00002 -0.00008 0.00009 -0.00016 0.00006 -0.00007 -0.00012 0.00019 0.00008 0.00002 -0.00010 -0.00004 0.00008 -0.00013 -0.00003 0.00004 0.00009 -0.00005 -0.00004 0.00009 0.00002 -0.00001 -0.00001 0.00004 0.00006 -0.00010 0.00001 -0.00005 0.00003 -0.00001 0.00007 -0.00006 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0.00004 0.00007 0.00011 0.00001 -0.00027 0.00022 -0.00014 -0.00006 0.00006 0.00001 -0.00007 0.00024 -0.00017 -0.00030 0.00018 0.00015 0.00000 -0.00009 -0.00032 0.00003 0.00000 0.00040 0.00025 -0.00003 0.00020 -0.00015 -0.00025 0.00000 -0.00003 0.00024 -0.00003 -0.00017 0.00003 -0.00004 -0.00010 -0.00046 0.00052 -0.00001 0.00017 -0.00015 0.00008 -0.00002 -0.00006 0.00009 -0.00016 0.00007 -0.00007 -0.00017 0.00023 0.00009 -0.00003 -0.00006 -0.00005 0.00008 -0.00010 -0.00003 0.00001 0.00010 -0.00006 -0.00004 0.00010 0.00002 -0.00001 -0.00001 0.00005 0.00005 -0.00010 0.00000 -0.00004 0.00004 -0.00001 0.00007 -0.00006 -0.00004 -0.00001 0.00005 0.00001 0.00006 -0.00004 -0.00017 -0.00010 -0.00017 -0.00032 -0.00054 -0.00058 0.00058 0.00035 0.00031 0.00026 0.00016 -0.00012 -0.00052 -0.00062 -0.00090 -0.00068 -0.00090 -0.00099 0.00019 -0.00003 -0.00012 -0.00044 -0.00010 -0.00013 -0.00077 -0.00043 -0.00046 -0.00007 0.00027 0.00024 0.00005 -0.00010 -0.00013 -0.00028 -0.00003 -0.00018 0.00261 0.00245 0.00231 0.00214 0.00198 0.00181 -0.00078 -0.00035 -0.00039 0.00004 0.00000 0.00043 0.00053 -0.00001 0.00013 0.00083 0.00029 0.00044 0.00044 -0.00010 0.00004 -0.00232 -0.00234 -0.00211 -0.00266 -0.00269 -0.00245 -0.00213 -0.00215 -0.00191 0.00029 0.00031 0.00004 0.00057 0.00059 0.00032 0.00034 0.00035 0.00009 0.00016 0.00034 0.00019 0.00015 0.00033 0.00018 0.00034 0.00052 0.00038 0.00002 -0.00009 0.00016 0.00006 -0.00009 -0.00011 -0.00023 -0.00025 -0.00018 -0.00032 -0.00002 -0.00016 0.00003 -0.00008 -0.00013 -0.00025 0.00022 0.00061 0.00076 -0.00018 0.00021 0.00036 0.00310 0.00308 0.00318 0.00245 0.00243 0.00253 0.00236 0.00233 0.00244 -0.00002 0.00007 0.00009 0.00018 0.00010 0.00015 0.00025 0.00029 0.00015 0.00008 0.00018 0.00010 0.00020 0.00022 0.00031 0.00033 -0.00006 -0.00024 -0.00015 -0.00032 -0.00004 0.00001 -0.00008 -0.00004 0.00000 0.00017 0.00007 0.00025 -0.00012 -0.00016 -0.00013 -0.00018 2.78245 2.78020 2.37989 2.84940 2.81547 2.80833 2.97131 2.92737 2.95366 2.96715 2.94409 2.91172 2.10630 2.08925 2.08903 2.90324 2.11450 2.08907 2.90862 2.11573 2.08479 2.68511 2.68248 2.68664 2.67826 2.90283 2.09065 2.08545 2.08541 2.10091 2.08392 2.08426 2.10121 2.91175 2.09503 2.08863 2.66728 2.07177 2.66406 2.07138 2.67154 2.06322 2.67358 2.06758 2.08671 2.08753 2.08374 2.67135 2.07129 2.67436 2.07063 2.66954 2.07126 2.66858 2.07120 2.07088 2.07056 1.90801 1.94544 2.04492 1.89767 1.88731 1.93703 1.95665 1.91469 2.00282 1.76322 1.86212 1.97037 1.90293 1.96099 1.89545 1.87057 2.05873 1.85811 1.93413 1.87153 1.87818 1.85173 1.92807 1.93578 1.91719 1.90470 1.90505 1.87197 1.90970 1.95889 1.92086 1.89689 1.88889 1.88712 2.06244 2.15706 2.05894 2.06017 2.15656 2.06604 2.13285 2.09749 2.04987 1.94887 1.95075 1.91820 1.89236 1.88723 1.86336 1.93974 1.91411 1.84074 1.91223 1.94063 1.91528 1.94958 1.84037 1.91437 1.93687 1.90629 1.91549 1.96825 1.87850 1.91111 1.91438 1.93516 1.85196 2.11785 2.08400 2.08126 2.11156 2.07817 2.09345 2.10805 2.09553 2.07924 2.10681 2.10454 2.07181 1.93429 1.92753 1.93560 1.89140 1.87409 1.89940 2.09679 2.08953 2.09684 2.09785 2.08890 2.09644 2.10571 2.08323 2.09424 2.10158 2.08670 2.09491 2.07898 2.10183 2.10236 2.08245 2.10071 2.10002 0.98915 -1.12786 3.09407 -1.00500 -3.11059 1.11118 1.44645 -2.67436 -0.59749 -2.63541 -0.47302 1.60384 -2.97440 1.19450 -0.87187 1.02865 -1.08563 3.13118 3.03121 -1.14475 0.95778 -1.02728 1.07995 -3.10070 0.86881 -1.23313 3.04400 2.96968 0.86774 -1.13831 -1.35629 2.82496 0.81891 1.35926 -1.67554 -0.75552 2.49287 -2.72565 0.52273 -3.04739 0.12599 -0.96284 2.21054 1.15819 -1.95162 2.41640 -0.80805 0.25455 -2.96990 -1.80337 1.25537 -2.83607 -0.74110 1.24450 1.27895 -2.90927 -0.92367 -0.78718 1.30778 -2.98980 -1.03839 1.08487 -3.13268 1.06851 -3.09140 -1.02578 -3.13393 -1.01066 1.05497 -1.02086 1.09726 -3.06576 1.11180 -3.05327 -0.93310 -3.13063 -1.01252 1.10765 1.03840 3.08668 -1.08245 -1.10614 0.94215 3.05619 3.13155 -1.10335 1.01069 -3.04222 0.11218 -0.00133 -3.13011 3.04352 -0.12726 0.00852 3.12093 -3.12272 0.02414 -0.01123 3.13564 3.12473 -0.02429 0.01502 -3.13401 0.35516 -1.75870 2.51871 -2.70533 1.46399 -0.54178 1.11076 -3.07619 -0.96905 -3.07911 -0.98288 1.12426 -1.03947 1.05676 -3.11928 -0.00442 -3.14010 3.12438 -0.01130 0.00243 -3.13945 3.13870 -0.00317 -0.01008 3.12957 -3.12276 0.01689 -0.01011 3.13288 3.13877 -0.00142 0.00300 -3.13376 3.13866 0.00190 0.00279 -3.14036 -3.13852 0.00151 0.00416 3.14091 -3.13548 0.00128 0.00101 -3.13902 3.14119 0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000031 0.009073 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.279038e-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 R55 R56 R57 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 13 14 11 5 7 8 6 9 10 11 6 12 27 28 29 13 30 31 14 32 33 16 18 17 19 15 34 35 36 37 38 39 40 20 41 42 21 43 22 44 23 45 24 46 47 48 49 25 50 26 51 25 52 26 53 54 55 1.4723 1.4711 1.2593 1.5081 1.4901 1.4863 1.5724 1.5493 1.5628 1.5701 1.558 1.5409 1.1145 1.1056 1.1055 1.5363 1.1189 1.1054 1.5392 1.1195 1.1032 1.4209 1.4194 1.4216 1.4172 1.5361 1.1063 1.1035 1.1035 1.1117 1.1028 1.1029 1.1119 1.5408 1.1086 1.1053 1.4114 1.0963 1.4098 1.0961 1.4137 1.0918 1.4147 1.0941 1.1042 1.1046 1.1027 1.4136 1.0961 1.4152 1.0957 1.4126 1.096 1.4121 1.096 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 5 5 7 6 6 6 9 9 10 3 3 3 6 6 12 4 4 4 5 5 28 3 3 3 13 13 30 3 3 3 14 14 32 4 4 16 4 4 17 2 2 4 5 5 5 34 34 35 1 1 1 7 7 37 1 1 1 8 8 39 11 11 11 20 20 41 9 9 21 10 10 22 9 9 23 10 10 24 15 15 15 47 47 48 16 16 25 17 17 26 18 18 25 19 19 26 21 21 23 22 22 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 7 8 8 9 10 11 10 11 11 6 12 27 12 27 27 5 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 16 18 18 17 19 19 4 15 15 34 35 36 35 36 36 7 37 38 37 38 38 8 39 40 39 40 40 20 41 42 41 42 42 21 43 43 22 44 44 23 45 45 24 46 46 47 48 49 48 49 49 25 50 50 26 51 51 25 52 52 26 53 53 23 54 54 24 55 55 109.3423 111.4486 117.1516 108.7119 108.152 110.9572 112.0925 109.7234 114.7678 101.0124 106.7017 112.9019 109.0387 112.3569 108.58 107.1686 117.9822 106.4764 110.7953 107.2242 107.5989 106.0973 110.4667 110.8988 109.8386 109.1358 109.1746 107.254 109.4137 112.2298 110.0565 108.6997 108.2131 108.1319 118.1725 123.5869 117.9681 118.0431 123.5476 118.3848 122.2205 120.1671 117.4398 111.6623 111.7746 109.9227 108.422 108.1302 106.7396 111.1246 109.6721 105.455 109.5717 111.2046 109.7375 111.704 105.4313 109.687 110.9843 109.221 109.752 112.7782 107.6562 109.4686 109.6868 110.867 106.1181 121.3397 119.4052 119.251 120.9781 119.0798 119.9414 120.786 120.075 119.1183 120.7062 120.5829 118.7096 110.8293 110.4351 110.9077 108.3709 107.3767 108.8222 120.1408 119.7235 120.1348 120.1969 119.6857 120.1175 120.645 119.3579 119.9969 120.4113 119.5614 120.0273 119.1178 120.4221 120.4596 119.3177 120.3627 120.3195 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 14 14 14 13 13 13 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 6 6 10 10 11 11 6 6 9 9 11 11 6 6 9 9 10 10 3 3 3 12 12 12 27 27 27 3 3 3 6 6 6 27 27 27 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 18 18 4 4 16 16 4 4 19 19 4 4 17 17 2 2 2 4 4 4 11 11 11 41 41 41 42 42 42 9 9 43 43 10 10 44 44 9 9 45 45 10 10 46 46 16 16 50 50 17 17 51 51 18 18 52 52 19 19 53 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 13 13 13 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 7 37 38 8 39 40 6 12 27 6 12 27 13 30 31 13 30 31 14 32 33 14 32 33 5 28 29 5 28 29 5 28 29 16 18 16 18 16 18 17 19 17 19 17 19 2 15 2 15 2 15 4 28 29 4 28 29 4 28 29 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 21 43 21 43 23 45 23 45 22 44 22 44 24 46 24 46 20 41 42 20 41 42 47 48 49 47 48 49 47 48 49 25 50 25 50 26 51 26 51 25 52 25 52 26 53 26 53 23 54 23 54 24 55 24 55 21 54 21 54 22 55 22 56.674 -64.625 177.2796 -57.5725 -178.2177 63.6755 82.8934 -153.1981 -34.2007 -151.0307 -27.1222 91.8752 -170.4355 68.4301 -49.948 58.9675 -62.1669 179.455 173.7142 -65.5376 54.9338 -58.8697 61.8785 -177.6501 49.8042 -70.6476 174.4159 170.1943 49.7425 -65.194 -77.7056 161.8426 46.9061 77.8773 -95.9954 -43.2808 142.8464 -156.1667 29.9606 -174.7519 7.0784 -55.2987 126.5316 66.2464 -111.9233 138.4945 -46.2775 14.607 -170.165 -103.3254 71.9026 -162.5248 -42.4613 71.2969 73.2308 -166.7056 -52.9475 -45.1274 74.9362 -171.3057 -59.3625 62.293 -179.3688 61.374 -176.9705 -58.6322 -179.4389 -57.7834 60.5548 -58.5073 62.8505 -175.6573 63.6689 -174.9732 -53.4811 -179.3912 -58.0334 63.4588 59.4869 176.8347 -62.0309 -63.3856 53.9623 175.0966 179.4048 -63.2474 57.887 -174.3078 6.4325 -0.0858 -179.3455 174.3856 -7.2853 0.5012 178.8302 -178.9084 1.4018 -0.6423 179.668 179.032 -1.3873 0.8682 -179.5511 20.3368 -100.8008 144.268 -154.9939 83.8686 -31.0626 63.4646 -176.4292 -55.705 -176.5603 -56.454 64.2701 -59.692 60.4143 -178.8616 -0.2519 -179.9183 179.0089 -0.6575 0.1332 -179.8858 179.8202 -0.1987 -0.5862 179.3066 -178.931 0.9618 -0.5911 179.4881 179.8205 -0.1003 0.1754 -179.5374 179.8404 0.1276 0.162 -179.9299 -179.819 0.0891 0.2385 179.9512 -179.6536 0.0591 0.0645 -179.8436 179.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 322.25159999999977 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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 H 1S 2S 28 H 1S 2S 29 H 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AuxInfo=1/0/N:20,12,15,25,26,21,23,22,24,16,18,17,19,7,8,13,14,6,5,9,10,11,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,25.1/rA:55OO1NCCCCCC3C3C3CCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s4;s2s4;s5;s1s7;s1s8;s11;s9;s10;s9;s10;s15;s16;s17;s18;s19;s21s23;s22s24;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2561930 0.1370295 0.1285477 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= 301 301 303 305 308 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 20173 LenP2D= 62172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.07D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 303 303 304 305 305 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1097.00116019704 -1097.10914878442 -0.107988587382 -1097.35439073146 -0.245241947036 -1095.01370769848 2.340683032985 -1097.14521623813 -2.131508539652 -1097.46702736913 -0.321811131000 -1097.47856383944 -0.011536470313 -1097.47940748374 -0.000843644301 -1097.47975860095 -0.000351117214 -1097.47976486447 -0.000006263518 -1097.47983008033 -0.000065215852 -1097.47982961381 0.000000466517 -1097.47983067937 -0.000001065561 -1097.47983084936 -0.000000169991 -1097.47983092386 -0.000000074497 -1097.47983092706 -0.000000003202 -1097.47983092728 -0.000000000219 -1097.47983092735 -0.000000000073 -1097.47983092727 0.000000000078 -1097.47983093 19 1.093750390054e+03 -7.417826922830e+03 2.794805245644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892485. IVT= 326484 IEndB= 326484 NGot= 2818572288 MDV= 1531910524 LenX= 1531910524 LenY= 1531808959 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.06441516e-01 -7.07876149e-01 4.53557237e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028555049 0.013195646 0.015345738 0.016200501 0.018728241 -0.026345002 0.003156070 -0.012909829 0.002583812 -0.008268916 0.000097929 -0.002894152 0.022249569 -0.005782878 -0.018675129 0.002437726 0.000753926 -0.003363438 -0.009692546 -0.013796705 0.006088337 -0.015201970 -0.014706902 0.001427848 0.001077912 -0.080835898 -0.019723814 -0.073688715 0.030932241 -0.035255454 0.001394910 -0.015394203 0.026020430 -0.015270524 0.007142816 -0.011899193 0.007747802 0.002391227 0.008925270 -0.000697168 0.004943644 -0.008986312 0.003171488 0.001476373 -0.002104012 0.008829814 0.024526347 0.029596917 0.040983485 0.001804034 -0.003733989 -0.015779937 0.040441085 -0.017620458 0.007749822 -0.029654244 0.033163965 -0.000365923 -0.000184449 -0.005743079 0.003843032 0.007607817 0.012607654 0.014645925 0.004052969 -0.004806874 -0.004175513 0.010740501 -0.006339101 0.001476083 -0.010663905 0.011671190 0.002245336 0.014788014 0.000960123 0.009899837 -0.007583049 0.008296516 0.002535058 0.015041442 0.001423081 0.001933769 0.000717590 0.005434202 -0.000990500 -0.005697837 0.000425988 -0.000230456 0.012969099 0.004555683 0.008268407 -0.001695570 -0.000383123 -0.002120402 0.013473463 -0.000569821 0.007049424 -0.000690511 -0.005935694 0.000999820 -0.005766315 0.000903762 -0.010498125 0.000412879 0.000500229 0.015021350 0.000631910 0.000858568 0.004770143 -0.010212171 -0.002612462 -0.003209532 0.003300229 0.005009967 -0.005333974 0.003962403 -0.000314564 0.004293826 -0.009956196 -0.003836898 -0.006134460 -0.003409184 0.007063554 0.003386463 -0.002722492 0.009364483 0.002707829 -0.008852622 0.000300656 -0.003061211 0.005411196 -0.004825450 0.001075609 -0.008618987 -0.003758845 -0.008450591 0.002977229 -0.003626430 0.003751793 0.002868437 -0.002599805 -0.000475246 -0.006994651 -0.001048346 -0.002979447 0.002885021 -0.004857155 0.002440467 0.003016456 0.005810078 0.006630166 0.001172133 -0.001200180 -0.001983392 0.004375795 -0.004678547 -0.000732631 -0.004646078 0.005209299 0.000850201 0.006914241 0.000915999 0.005072591 -0.002977657 0.003273978 0.080835898 0.013927536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1097.52736083820 -1097.52743299131 -0.000072153107 -1097.52733176117 0.000101230132 -1097.52732760403 0.000004157139 -1097.52733299521 -0.000005391176 -1097.52733309222 -0.000000097009 -1097.52733316364 -0.000000071425 -1097.52733317453 -0.000000010890 -1097.52733317483 -0.000000000291 -1097.52733317486 -0.000000000032 -1097.52733317485 0.000000000011 -1097.52733317 11 1.091820785917e+03 -7.339427175456e+03 2.756760999913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892485. IVT= 326484 IEndB= 326484 NGot= 2818572288 MDV= 1531910524 LenX= 1531910524 LenY= 1531808959 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 V V -18.758213 -18.755118 -13.992039 -9.992497 -9.939074 -9.936419 -9.936370 -9.932303 -9.926497 -9.919970 -9.918584 -9.915945 -9.913295 -9.912296 -9.911790 -9.911174 -9.907288 -9.905807 -9.903738 -9.903385 -9.902984 -9.902215 -9.900939 -9.898124 -9.892446 -9.883641 -0.956522 -0.929014 -0.837179 -0.794214 -0.773614 -0.743444 -0.702977 -0.700320 -0.696258 -0.680929 -0.673366 -0.669987 -0.647045 -0.623347 -0.604539 -0.581388 -0.576573 -0.552051 -0.546313 -0.539098 -0.528255 -0.515322 -0.498295 -0.476605 -0.472857 -0.450837 -0.442184 -0.435057 -0.419558 -0.418107 -0.417603 -0.415379 -0.409603 -0.408934 -0.398302 -0.392006 -0.384429 -0.383467 -0.380725 -0.376874 -0.369080 -0.367528 -0.361636 -0.355333 -0.350395 -0.339760 -0.337271 -0.328229 -0.327135 -0.322523 -0.318515 -0.317514 -0.314828 -0.312054 -0.309992 -0.305557 -0.300282 -0.298206 -0.291444 -0.286689 -0.282150 -0.253638 -0.234684 -0.233158 -0.223530 -0.215545 -0.200211 -0.197272 -0.166061 -0.075094 -0.046579 -0.038046 -0.035373 -0.030174 0.055283 0.059963 0.075871 0.078782 0.086314 0.089689 0.091714 0.096352 0.098932 0.102755 0.107004 0.113355 0.117973 0.124829 0.127418 0.128637 0.129430 0.133992 0.136789 0.138211 0.139523 0.147417 0.148323 0.154276 0.155336 0.157211 0.163050 0.164887 0.169220 0.171994 0.175294 0.177852 0.181859 0.187515 0.190857 0.192116 0.197562 0.200162 0.202312 0.206865 0.212111 0.212579 0.219289 0.222888 0.227551 0.229517 0.237175 0.242081 0.245618 0.253870 0.260547 0.264853 0.268738 0.270483 0.278558 0.279493 0.285084 0.286861 0.295194 0.301810 0.308118 0.311590 0.316852 0.321295 0.326180 0.334768 0.338124 0.350390 0.353250 0.355806 0.357329 0.360708 0.364301 0.367571 0.369666 0.373834 0.383546 0.386166 0.392295 0.393660 0.398089 0.400555 0.405437 0.408469 0.415527 0.415812 0.420519 0.423593 0.431563 0.434751 0.443139 0.449126 0.452052 0.457942 0.464364 0.468069 0.472936 0.477459 0.486979 0.493475 0.505177 0.510799 0.518997 0.525351 0.537382 0.555015 0.555792 0.570162 0.579939 0.593535 0.595719 0.597948 0.602840 0.609190 0.618570 0.625157 0.630717 0.640036 0.648049 0.660876 0.676096 0.685379 0.692900 0.711895 0.715537 0.729287 0.743801 0.766849 0.780308 0.794075 0.824805 0.843204 0.867877 0.871750 0.894538 0.899699 0.903519 0.907520 0.913755 0.916187 0.925826 0.931590 0.937305 0.950641 0.960697 0.975432 0.982575 0.983187 1.000369 1.001634 1.016414 1.019929 1.042309 1.045663 1.052968 1.067822 1.069652 1.081603 1.084095 1.093954 1.102898 1.110854 1.120360 1.125872 1.136692 1.148627 1.157978 1.172481 1.182477 1.194189 1.196232 1.209172 1.210776 1.232760 1.259139 1.264470 1.273420 1.284398 1.312691 1.334781 1.351346 1.386490 1.400656 1.428296 1.460876 1.505448 1.517941 1.549060 1.562377 1.637529 1.718151 1.783014 22.310093 22.392662 22.472927 22.503825 22.552824 22.557012 22.565215 22.569960 22.572063 22.584256 22.605273 22.613070 22.636506 22.658544 22.663621 22.676693 22.683455 22.691516 22.698857 22.725646 22.781507 22.784101 22.793361 31.560522 41.527957 41.581730 29.116031 29.118272 22.049266 15.955628 15.956466 15.958197 15.958484 15.959045 15.954641 15.957401 15.956931 15.954732 15.955287 15.955890 15.954214 15.955567 15.953945 15.955415 15.955385 15.956019 15.955518 15.955578 15.954111 15.953952 15.955732 15.957241 2.626275 2.393551 1.778914 1.460921 1.489362 1.475474 1.478520 1.455067 1.492019 1.597001 1.632634 1.615138 1.543250 1.512287 1.584438 1.497072 1.480591 1.456597 1.447126 1.490282 1.482632 1.499324 1.280557 1.247806 0.983049 1.102703 1.360952 1.158716 1.268890 1.173664 1.289905 1.246872 1.237099 1.194919 1.291732 1.379984 1.314487 1.547470 1.343726 1.205569 1.186746 1.247387 1.259766 1.380976 1.212459 1.347820 1.326891 1.285043 1.156734 1.301201 1.264883 1.127501 1.250644 1.389746 1.373434 1.320605 1.311447 1.357094 1.477038 1.540211 1.447598 2.024386 1.251903 1.144866 1.168994 1.273498 2.223180 2.179806 1.693015 1.869418 1.373769 1.468943 1.523203 1.486414 1.938721 1.140642 1.294966 1.186182 1.223963 1.487570 1.328812 1.306323 1.257535 1.281256 1.370647 1.383835 1.200232 1.385466 1.186820 1.236419 1.211905 1.205732 1.274290 1.299777 1.270045 1.310482 1.282006 1.447568 1.265396 1.330573 1.221237 1.505170 1.492477 1.162531 1.149861 1.458571 1.248619 1.366742 1.498008 1.297567 1.357889 1.447358 1.326420 1.299514 1.367296 1.442261 1.215447 1.404106 1.183684 1.499973 1.305891 1.353076 1.322193 1.348965 1.465902 1.385223 1.341840 1.344784 1.508185 1.595336 1.396979 1.382186 1.490132 1.769054 1.659215 1.566876 1.803102 1.660479 1.582801 1.666167 1.767985 1.479895 1.774342 1.704295 1.676169 1.896686 1.845768 1.613311 1.800970 1.780224 1.972243 2.235191 1.697742 2.068985 1.818458 1.840427 1.956055 1.954742 2.160329 2.015863 2.214231 1.873995 2.175877 2.164137 2.020726 1.996144 2.031869 2.229997 2.092667 2.093742 1.905557 2.152667 1.989931 2.260453 2.234777 2.077547 2.046005 2.165483 2.292808 2.039872 2.178134 1.960964 1.790052 1.883180 2.164205 2.261521 2.002502 2.398518 2.303530 3.035733 2.568377 2.311595 2.196578 1.874579 2.115342 1.936380 1.974503 2.784071 2.381160 2.784337 2.388703 2.501515 2.533245 2.420699 2.674417 2.660271 2.740960 2.647709 2.883923 2.850834 2.838137 2.886115 2.821684 2.891519 2.876568 2.775063 2.873696 2.939836 2.824388 2.905502 2.899061 2.891185 2.734451 2.798954 2.945870 2.894757 2.996883 2.813926 2.927909 2.798880 2.885128 2.917095 2.833461 2.650808 2.683036 2.731585 2.673084 2.718480 2.653804 2.773698 2.628030 2.719030 2.636960 2.823346 2.673271 2.782831 2.686907 2.729197 2.888610 2.789140 2.797399 2.726558 2.755672 2.806027 2.983616 2.805356 2.968697 3.266719 3.058226 3.048458 3.006429 3.021248 3.439443 3.606082 5.157960 5.178724 57.407864 57.405624 57.404010 57.409908 57.410926 57.407169 57.407363 57.410478 57.407706 57.400794 57.397988 57.381921 57.395196 57.391887 57.397597 57.381991 57.395863 57.395711 57.399646 57.397195 57.396744 57.390089 57.384711 80.070702 105.847342 105.840660 1.091820785917D+03 PT16966.300S 2017-04-17T05:02:45.000+02:00 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13229 0.85948 0.94173 0.87931 1.16544 1.29452 0.99135 0.35340 0.44168 0.16160 1.13247 0.85914 0.97005 0.87349 0.96851 1.24122 1.18635 0.33988 0.32478 0.29635 1.15937 0.83080 0.82814 0.78428 0.90623 1.21241 0.90929 0.05873 0.36479 0.02562 1.17433 0.81354 0.70810 0.70796 0.85461 0.87415 0.85679 0.00165 -0.02068 -0.05424 1.17431 0.81398 0.72729 0.57294 0.81972 0.91787 0.87215 -0.01788 0.13288 -0.03124 1.17427 0.81394 0.71683 0.70856 0.84513 0.91505 0.90691 0.10350 0.19048 0.22585 1.17424 0.81414 0.73300 0.60631 0.92174 0.93451 0.81528 0.09742 0.18399 0.07018 1.17424 0.81414 0.73316 0.60103 0.83446 0.91762 0.91910 0.03355 0.17203 0.14874 1.17430 0.81375 0.75230 0.35522 0.81889 0.89158 0.92364 0.13792 -0.13826 -0.16556 1.17431 0.81370 0.75082 0.40034 0.91965 0.85343 0.85643 -0.14282 0.02755 0.00898 1.17469 0.81356 0.78975 0.45116 0.64246 0.90868 0.88095 0.16265 0.04742 0.03300 1.17414 0.81415 0.71938 0.73512 0.94535 0.92694 0.88074 0.24039 0.26193 0.16166 1.17433 0.81412 0.74362 0.60540 0.79012 0.92579 0.90474 0.07066 0.16908 0.15694 1.17433 0.81412 0.74375 0.60660 0.93355 0.95048 0.73598 0.15402 0.18234 0.06139 1.17419 0.81411 0.72523 0.63484 0.93718 0.87372 0.90021 0.19639 0.15296 0.08617 1.17428 0.81394 0.75039 0.52868 0.80040 0.94109 0.92259 0.20506 0.06736 0.21113 1.17427 0.81394 0.75022 0.52001 0.93611 0.85733 0.87388 0.01871 0.20548 0.21708 1.17429 0.81389 0.75501 0.50981 0.80004 0.93823 0.92418 0.24104 -0.00911 0.19238 1.17427 0.81393 0.74806 0.54583 0.95609 0.85029 0.86417 0.14872 0.15149 0.14136 1.17420 0.81432 0.72461 0.68502 0.93525 0.92558 0.86639 0.24445 0.20622 0.12417 1.17437 0.81407 0.75355 0.52460 0.78789 0.92957 0.91031 0.23405 0.00145 0.14168 1.17438 0.81406 0.75444 0.53621 0.94929 0.83060 0.84565 0.15504 0.11816 0.08584 1.17436 0.81405 0.75256 0.53668 0.78716 0.94015 0.90211 0.21943 0.08730 0.10018 1.17437 0.81402 0.75261 0.54006 0.92832 0.83963 0.85756 -0.03708 0.21513 0.20482 1.17437 0.81411 0.75454 0.52322 0.78912 0.94386 0.89505 0.19905 0.14034 0.01734 1.17437 0.81410 0.75478 0.52605 0.93539 0.83951 0.85383 0.07439 0.14532 0.13000 0.52363 0.24333 0.52083 0.24046 0.51695 0.26588 0.51758 0.28078 0.52159 0.26627 0.51791 0.28430 0.52057 0.26311 0.51507 0.25681 0.51880 0.23848 0.52387 0.20391 0.51883 0.28917 0.52027 0.26276 0.52027 0.26278 0.51882 0.28758 0.51744 0.24323 0.51229 0.22811 0.52098 0.20503 0.51836 0.19221 0.52264 0.21766 0.52445 0.20313 0.51214 0.25323 0.51515 0.27115 0.51359 0.25962 0.52177 0.24905 0.52082 0.24403 0.52209 0.24632 0.52166 0.24678 0.52104 0.24867 0.52022 0.24603 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 53 54 55 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.220801 -0.192237 -0.079674 0.083783 0.017969 -0.600519 -0.350812 -0.348064 0.436221 0.337602 0.095671 -0.859799 -0.354814 -0.356559 -0.494991 -0.414922 -0.367025 -0.339750 -0.394199 -0.700214 -0.271538 -0.263666 -0.313982 -0.289436 -0.251008 -0.247747 0.233047 0.238709 0.217162 0.201635 0.212144 0.197789 0.216322 0.228118 0.242725 0.272217 0.192002 0.216966 0.216950 0.193599 0.239335 0.259597 0.273993 0.289431 0.259704 0.272415 0.234632 0.213703 0.226790 0.229179 0.235153 0.231584 0.231567 0.230295 0.233747 0.00000 -9.93642 -9.93637 -9.93230 -9.92650 -9.91997 -9.91858 -9.91594 -9.91330 -9.91230 -9.91179 -9.91117 -9.90729 -9.90581 -9.90374 -9.90338 -9.90298 -9.90221 -9.90094 -9.89812 -9.89245 -9.88364 -0.95652 -0.92901 -0.83718 -0.79421 -0.77361 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0.24208 0.24562 0.25387 0.26055 0.26485 0.26874 0.27048 0.27856 0.27949 0.28508 0.28686 0.29519 0.30181 0.30812 0.31159 0.31685 0.32129 0.32618 0.33477 0.33812 0.35039 0.35325 0.35581 0.35733 0.36071 0.36430 0.36757 0.36967 0.37383 0.38355 0.38617 0.39230 0.39366 0.39809 0.40056 0.40544 0.40847 0.41553 0.41581 0.42052 0.42359 0.43156 0.43475 0.44314 0.44913 0.45205 0.45794 0.46436 0.46807 0.47294 0.47746 0.48698 0.49348 0.50518 0.51080 0.51900 0.52535 0.53738 0.55502 0.55579 0.57016 0.57994 0.59353 0.59572 0.59795 0.60284 0.60919 0.61857 0.62516 0.63072 0.64004 0.64805 0.66088 0.67610 0.68538 0.69290 0.71189 0.71554 0.72929 0.74380 0.76685 0.78031 0.79408 0.82480 0.84320 0.86788 0.87175 0.89454 0.89970 0.90352 0.90752 0.91375 0.91619 0.92583 0.93159 0.93730 0.95064 0.96070 0.97543 0.98257 0.98319 1.00037 1.00163 1.01641 1.01993 1.04231 1.04566 1.05297 1.06782 1.06965 1.08160 1.08409 1.09395 1.10290 1.11085 1.12036 1.12587 1.13669 1.14863 1.15798 1.17248 1.18248 1.19419 1.19623 1.20917 1.21078 1.23276 1.25914 1.26447 1.27342 1.28440 1.31269 1.33478 1.35135 1.38649 1.40066 1.42830 1.46088 1.50545 1.51794 1.54906 1.56238 1.63753 1.71815 1.78301 22.31009 22.39266 22.47293 22.50382 22.55282 22.55701 22.56522 22.56996 22.57206 22.58426 22.60527 22.61307 22.63651 22.65854 22.66362 22.67669 22.68346 22.69152 22.69886 22.72565 22.78151 22.78410 22.79336 31.56052 41.52796 41.58173 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 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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 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 53 H 1S 2S 54 H 1S 2S 55 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13242 0.85935 0.94999 0.90097 1.07897 1.26813 1.05435 0.31791 0.42731 0.25473 1.13253 0.85911 0.97356 0.87991 0.98090 1.21483 1.17538 0.32376 0.33855 0.33123 1.15942 0.83085 0.82654 0.78874 0.89669 1.18870 0.91491 0.06369 0.36527 0.08931 1.17434 0.81361 0.71124 0.69681 0.86309 0.86838 0.85702 0.00361 -0.02375 0.00076 1.17438 0.81397 0.72616 0.59786 0.80621 0.92045 0.84943 0.00605 0.15125 -0.04467 1.17431 0.81397 0.71929 0.70306 0.83626 0.90023 0.91680 0.07872 0.18196 0.19210 1.17432 0.81415 0.73340 0.61742 0.92571 0.88559 0.82779 0.13128 0.16645 0.07578 1.17432 0.81420 0.73328 0.61420 0.80858 0.93187 0.89827 0.04147 0.20338 0.12847 1.17440 0.81384 0.74901 0.44567 0.77320 0.88364 0.91952 0.23763 -0.15745 -0.24096 1.17442 0.81381 0.74665 0.46457 0.89842 0.85833 0.81275 -0.13144 -0.03070 0.06685 1.17473 0.81363 0.78822 0.43202 0.68539 0.88606 0.84453 0.13470 0.05285 0.06599 1.17421 0.81427 0.72077 0.73847 0.92742 0.91759 0.87388 0.24708 0.23180 0.15984 1.17441 0.81414 0.74382 0.61540 0.74687 0.95375 0.88599 0.06303 0.18740 0.13982 1.17441 0.81412 0.74295 0.62142 0.94107 0.88301 0.76140 0.16889 0.14967 0.06934 1.17423 0.81410 0.72190 0.66041 0.90840 0.86715 0.91007 0.15824 0.14483 0.13925 1.17437 0.81399 0.75045 0.55590 0.76566 0.93067 0.92198 0.23240 0.08225 0.16371 1.17438 0.81398 0.75276 0.54803 0.91043 0.87179 0.83417 0.03414 0.20784 0.19746 1.17438 0.81397 0.75237 0.56292 0.75253 0.91514 0.94871 0.23420 0.01140 0.21896 1.17436 0.81400 0.74825 0.57168 0.93978 0.85530 0.82635 0.16680 0.15791 0.16025 1.17423 0.81435 0.72351 0.69656 0.89735 0.91952 0.89109 0.18602 0.20530 0.18555 1.17441 0.81412 0.75320 0.54016 0.75854 0.91592 0.93327 0.24908 -0.01428 0.12668 1.17441 0.81410 0.75421 0.54256 0.93698 0.85031 0.81886 0.14886 0.08443 0.12131 1.17441 0.81411 0.75328 0.53792 0.75743 0.92631 0.92268 0.25334 0.08712 0.03070 1.17441 0.81409 0.75259 0.54490 0.91144 0.86380 0.82997 -0.03806 0.19478 0.20408 1.17442 0.81415 0.75433 0.54438 0.75714 0.93491 0.91127 0.24262 0.12671 -0.01177 1.17442 0.81414 0.75511 0.54537 0.92298 0.85315 0.82600 0.07256 0.10760 0.17308 0.51546 0.24854 0.51561 0.26677 0.51606 0.25568 0.50919 0.28944 0.51590 0.27335 0.51028 0.30060 0.51665 0.26008 0.51067 0.28016 0.51261 0.24902 0.51327 0.23931 0.51211 0.29896 0.51584 0.27144 0.51591 0.27149 0.51180 0.30034 0.50908 0.24531 0.51169 0.23186 0.51626 0.23054 0.51333 0.21363 0.51486 0.22322 0.51922 0.21848 0.50931 0.26526 0.51082 0.27810 0.50818 0.25318 0.51646 0.25963 0.51574 0.25472 0.51634 0.25861 0.51616 0.25728 0.51602 0.25667 0.51565 0.25388 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 53 54 55 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.244136 -0.209757 -0.124107 0.034898 -0.001099 -0.516695 -0.351887 -0.348050 0.401489 0.326339 0.121888 -0.805332 -0.324607 -0.326275 -0.498573 -0.391376 -0.344982 -0.384566 -0.414681 -0.693482 -0.251100 -0.246028 -0.257280 -0.252004 -0.248174 -0.244408 0.235999 0.217621 0.228260 0.201369 0.210747 0.189122 0.223277 0.209167 0.238373 0.247416 0.188929 0.212721 0.212603 0.187861 0.245609 0.256443 0.253195 0.273043 0.261924 0.262301 0.225424 0.211083 0.238639 0.223913 0.229548 0.225055 0.226565 0.227310 0.230471 0.00000 1.54632831e-01 -6.50836076e-01 2.10876829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3930 -1.6543 0.5360 1.7828 -169.0837 -147.0778 -155.0509 -1.9075 17.3033 0.9162 -12.0129 9.9930 2.0199 -1.9075 17.3033 0.9162 174.2563 46.9584 40.9919 13.0111 -26.8426 -36.4531 2.6511 0.3289 14.4704 -7.2784 -7838.9155 -3018.3204 -2621.0173 272.2339 776.9184 260.2753 -143.4435 275.6466 -92.4019 -1795.8266 -1770.5886 -877.5099 -73.1864 123.6593 39.8187 0 -1097.5273332 5.898E-9 3.884E-5 -8.9312935,7.4295606,1.5017329,-1.4181633,12.8646078,0.681195 C01 [X(C23H29N1O2)] 0.1546328 -0.6508361 0.2108768 @ -0.000065588 0.000029842 0.000095245 0.000031190 0.000115893 -0.000051527 0.000048925 0.000114966 0.000013650 -0.000156796 0.000107655 0.000006430 0.000012268 -0.000014209 -0.000045094 -0.000021776 -0.000060017 0.000009277 0.000061899 -0.000080900 -0.000130560 0.000051593 -0.000035348 0.000028397 -0.000046337 -0.000111792 -0.000084406 0.000079210 0.000029995 0.000045155 -0.000049260 -0.000077781 -0.000019743 -0.000021922 -0.000019065 -0.000001716 -0.000053273 0.000010430 -0.000034598 0.000027160 0.000015397 -0.000038821 0.000130118 -0.000043100 0.000097358 0.000017540 -0.000031456 0.000000249 0.000018119 0.000027087 0.000031324 0.000003897 -0.000012604 -0.000019212 -0.000008291 -0.000015217 0.000004148 -0.000011905 0.000010329 -0.000030621 -0.000009328 0.000008883 0.000044190 0.000003361 0.000008644 -0.000008415 -0.000010529 0.000004954 0.000002315 0.000013234 -0.000018641 0.000029187 0.000016792 0.000029939 0.000030403 0.000004632 -0.000020509 0.000016781 -0.000017680 0.000078591 0.000007015 0.000004484 0.000009431 0.000010728 -0.000021990 -0.000005415 0.000034898 -0.000017720 0.000021096 0.000009839 0.000012209 -0.000011410 0.000034599 -0.000016932 0.000018703 -0.000004096 0.000011533 -0.000005861 -0.000049267 0.000003007 0.000001400 0.000002161 -0.000041697 -0.000013611 0.000007568 0.000046223 0.000019415 0.000019618 0.000014614 -0.000023980 -0.000000760 0.000028870 0.000007855 0.000006938 0.000010398 -0.000014727 -0.000038954 0.000001565 -0.000030401 -0.000002898 -0.000065866 0.000005502 -0.000000303 -0.000023724 0.000003391 -0.000067698 -0.000007255 -0.000012413 0.000019245 -0.000009504 0.000003791 -0.000015508 0.000008340 -0.000040802 -0.000015111 -0.000018326 -0.000002400 0.000009040 0.000010020 -0.000009018 0.000011151 0.000003644 -0.000007863 -0.000009827 0.000017647 0.000019421 0.000013806 0.000008254 -0.000005870 0.000013009 0.000006948 0.000009221 0.000010336 0.000000759 0.000014569 0.000001036 -0.000005655 -0.000015686 -0.000005098 -0.000016438 0.000011619 -0.000001079 0.000009338 0.000002072 0.000010215 322.25159999999977 AuxInfo=1/0/N:20,12,15,25,26,21,23,22,24,16,18,17,19,7,8,13,14,6,5,9,10,11,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,25.1/rA:55OO1NCCCCCC3C3C3CCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s4;s2s4;s5;s1s7;s1s8;s11;s9;s10;s9;s10;s15;s16;s17;s18;s19;s21s23;s22s24;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000010089 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:20,12,15,25,26,21,23,22,24,16,18,17,19,7,8,13,14,6,5,9,10,11,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,25.1/rA:55OO1NCCCCCC3C3C3CCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s4;s2s4;s5;s1s7;s1s8;s11;s9;s10;s9;s10;s15;s16;s17;s18;s19;s21s23;s22s24;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10523.inp" -scrdir="/scratch/" chk=000010089-Freq.chk nprocshared=12 mem=21GB #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 000010089 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000372 0.000083 0.102832 0.023358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.394809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2393.3180533378 318 740 318 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 55 55 55 1.00e+00 60 F C23H29NO2 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 0 0 0 322.25159999999977 AuxInfo=1/0/N:20,12,15,25,26,21,23,22,24,16,18,17,19,7,8,13,14,6,5,9,10,11,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,25.1/rA:55OO1NCCCCCC3C3C3CCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s4;s2s4;s5;s1s7;s1s8;s11;s9;s10;s9;s10;s15;s16;s17;s18;s19;s21s23;s22s24;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2561931 0.1370295 0.1285477 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= 23005 NPrTT= 116073 LenC2= 20173 LenP2D= 62172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.07D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 299 300 300 302 303 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1097.08676805471 -1097.23991875308 -0.153150698366 -1097.36862005220 -0.128701299126 -1096.08683936991 1.281780682289 -1097.38207165260 -1.295232282689 -1097.52310504004 -0.141033387439 -1097.52605172615 -0.002946686107 -1097.52697025017 -0.000918524023 -1097.52717550307 -0.000205252894 -1097.52718597907 -0.000010476005 -1097.52718179395 0.000004185116 -1097.52718183254 -0.000000038581 -1097.52718248359 -0.000000651059 -1097.52718296237 -0.000000478778 -1097.52718304452 -0.000000082146 -1097.52718304656 -0.000000002047 -1097.52718304688 -0.000000000310 -1097.52718304688 -0.000000000006 -1097.52718305 18 1.091821563152e+03 -7.339427880898e+03 2.756761081361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302894289. IVT= 328288 IEndB= 328288 NGot= 2818572288 MDV= 1531908720 LenX= 1531908720 LenY= 1531807155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 2818571416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302582007. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 4.05D+02 7.63D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 9.86D+01 1.70D+00. 165 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 3.95D-01 4.20D-02. 165 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.20D-04 7.05D-04. 90 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 1.83D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.76D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.26D-15 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 758 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.201 -3.862 250.048 17.891 -11.549 249.295 400.543 8.943 446.771 24.294 -50.482 490.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8005.800S 2017-04-17T05:14:08.000+02:00 -18.75822 -18.75511 -13.99200 -9.99249 -9.93906 -9.93641 -9.93636 -9.93230 -9.92649 -9.91995 -9.91858 -9.91593 -9.91330 -9.91231 -9.91179 -9.91118 -9.90729 -9.90581 -9.90375 -9.90339 -9.90298 -9.90222 -9.90094 -9.89812 -9.89245 -9.88364 -0.95652 -0.92901 -0.83717 -0.79421 -0.77361 -0.74344 -0.70298 -0.70032 -0.69626 -0.68093 -0.67337 -0.66999 -0.64705 -0.62334 -0.60454 -0.58139 -0.57657 -0.55205 -0.54631 -0.53910 -0.52826 -0.51532 -0.49829 -0.47660 -0.47286 -0.45083 -0.44218 -0.43506 -0.41956 -0.41810 -0.41760 -0.41538 -0.40960 -0.40893 -0.39830 -0.39201 -0.38443 -0.38347 -0.38072 -0.37687 -0.36908 -0.36753 -0.36164 -0.35533 -0.35040 -0.33976 -0.33727 -0.32823 -0.32714 -0.32252 -0.31852 -0.31752 -0.31483 -0.31206 -0.30999 -0.30556 -0.30028 -0.29821 -0.29145 -0.28669 -0.28215 -0.25364 -0.23468 -0.23315 -0.22354 -0.21555 -0.20021 -0.19727 -0.16604 -0.07509 -0.04658 -0.03806 -0.03537 -0.03017 0.05530 0.05997 0.07587 0.07877 0.08632 0.08968 0.09171 0.09636 0.09894 0.10277 0.10702 0.11336 0.11798 0.12484 0.12743 0.12864 0.12943 0.13399 0.13679 0.13821 0.13953 0.14742 0.14833 0.15428 0.15534 0.15721 0.16306 0.16489 0.16922 0.17199 0.17530 0.17786 0.18186 0.18752 0.19087 0.19212 0.19756 0.20017 0.20232 0.20687 0.21211 0.21259 0.21930 0.22289 0.22755 0.22952 0.23718 0.24208 0.24562 0.25388 0.26053 0.26485 0.26874 0.27048 0.27857 0.27948 0.28507 0.28687 0.29520 0.30183 0.30812 0.31159 0.31687 0.32131 0.32617 0.33478 0.33815 0.35040 0.35326 0.35580 0.35733 0.36072 0.36434 0.36760 0.36965 0.37384 0.38352 0.38618 0.39229 0.39366 0.39807 0.40055 0.40546 0.40847 0.41552 0.41579 0.42054 0.42361 0.43156 0.43477 0.44315 0.44914 0.45206 0.45797 0.46438 0.46808 0.47295 0.47747 0.48699 0.49349 0.50519 0.51081 0.51901 0.52535 0.53739 0.55504 0.55581 0.57019 0.57995 0.59354 0.59573 0.59798 0.60286 0.60921 0.61857 0.62517 0.63073 0.64004 0.64807 0.66089 0.67612 0.68536 0.69291 0.71191 0.71557 0.72929 0.74385 0.76687 0.78032 0.79406 0.82481 0.84321 0.86790 0.87174 0.89455 0.89972 0.90353 0.90753 0.91375 0.91618 0.92584 0.93159 0.93731 0.95064 0.96072 0.97543 0.98256 0.98318 1.00037 1.00162 1.01643 1.01992 1.04229 1.04565 1.05298 1.06781 1.06965 1.08159 1.08411 1.09395 1.10290 1.11086 1.12037 1.12587 1.13669 1.14864 1.15798 1.17248 1.18248 1.19419 1.19623 1.20918 1.21078 1.23278 1.25915 1.26448 1.27342 1.28440 1.31270 1.33479 1.35138 1.38650 1.40067 1.42833 1.46093 1.50547 1.51794 1.54909 1.56240 1.63754 1.71814 1.78301 22.31009 22.39266 22.47294 22.50383 22.55283 22.55701 22.56521 22.56996 22.57206 22.58426 22.60528 22.61308 22.63651 22.65855 22.66362 22.67669 22.68345 22.69152 22.69886 22.72565 22.78151 22.78411 22.79336 31.56056 41.52797 41.58173 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 53 54 55 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.244186 -0.209754 -0.124109 0.035437 -0.001117 -0.516502 -0.352064 -0.347694 0.401147 0.326466 0.121761 -0.805284 -0.324396 -0.326432 -0.498634 -0.391369 -0.344972 -0.384230 -0.414748 -0.693560 -0.251289 -0.246095 -0.257291 -0.252006 -0.248133 -0.244431 0.235990 0.217545 0.228217 0.201379 0.210753 0.189000 0.223195 0.209179 0.238369 0.247388 0.188869 0.212679 0.212617 0.187883 0.245607 0.256445 0.253115 0.273039 0.261797 0.262323 0.225444 0.211094 0.238654 0.223972 0.229576 0.225051 0.226539 0.227293 0.230473 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 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 -0.244186 -0.209754 -0.124109 0.035437 0.234872 -0.070741 0.060069 0.064502 0.401147 0.326466 0.121761 -0.110348 0.077152 0.074068 0.003419 -0.138254 -0.071932 -0.122433 -0.152425 -0.018367 -0.027317 -0.016519 -0.032240 -0.025467 -0.020840 -0.013958 0.00000 2.02426988e-01 -5.47827862e-01 3.88398748e-01 2.56201025e+02 -3.86156153e+00 2.50048454e+02 1.78906649e+01 -1.15485979e+01 2.49295259e+02 -24.7659 -9.7770 -9.3502 -0.0003 -0.0003 0.0002 6.2004 32.5310 34.6610 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 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