Gaussian 09 GINC-KIMIK2076 CBGUSER 000040178 EM64L-G09RevD.01 7-May-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 324.24759999999975 0 1 AuxInfo=1/0/N:23,26,10,19,20,24,25,8,9,17,18,21,22,6,7,13,14,16,5,12,15,11,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s3;s4s11;s12;s13;s2s4;s15;s14;s14;s17;s18;s16;s16;s19s20;s21;s22;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22736.inp" -scrdir="/scratch/" chk=000040178.chk nprocshared=4 mem=3GB #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 000040178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 11 15 5 11 38 12 15 40 6 7 27 8 28 29 9 30 31 10 32 33 10 34 35 36 37 12 13 14 39 17 18 16 21 22 19 41 20 42 23 43 23 44 24 45 25 46 47 26 48 26 49 50 1.2292 1.2286 1.446 1.3848 1.016 1.3672 1.3864 1.0155 1.5324 1.5324 1.0972 1.5287 1.0955 1.0977 1.5287 1.0974 1.0968 1.5256 1.0968 1.096 1.5256 1.0962 1.0963 1.0957 1.097 1.4992 1.3446 1.47 1.0881 1.3871 1.3872 1.486 1.3792 1.3791 1.3951 1.087 1.3949 1.087 1.3947 1.0861 1.3949 1.086 1.395 1.0859 1.3949 1.0848 1.0861 1.3948 1.086 1.3949 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 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 5 5 11 12 12 15 3 3 3 6 6 7 5 5 5 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 10 10 34 8 8 8 9 9 36 1 1 3 4 4 11 12 12 14 13 13 17 2 2 4 15 15 21 14 14 19 14 14 20 17 17 23 18 18 23 16 16 24 16 16 25 19 19 20 21 21 26 22 22 26 24 24 25 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 38 38 15 40 40 6 7 27 7 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 3 12 12 11 13 13 14 39 39 17 18 18 4 16 16 21 22 22 19 41 41 20 42 42 23 43 43 23 44 44 24 45 45 25 46 46 20 47 47 26 48 48 26 49 49 25 50 50 122.7474 118.4858 118.7111 123.3333 115.9207 120.7011 111.0629 111.0759 107.2129 111.2522 108.0442 108.0094 112.4917 110.8425 108.7252 109.5843 108.503 106.4826 112.4944 108.9696 110.2942 108.7267 109.3375 106.8453 111.6678 109.715 109.5072 109.5104 109.5511 106.765 111.659 109.3768 110.0929 109.4384 109.5706 106.5686 111.7183 109.6789 109.3682 109.676 109.3751 106.9027 124.6817 121.4788 113.8357 118.6718 123.9417 117.3864 125.8015 119.7844 114.4139 119.447 119.4584 121.0946 125.465 118.9492 115.5783 118.8583 118.8463 122.2954 119.4568 121.2776 119.2656 119.4592 121.268 119.2727 119.9874 120.0039 120.0087 119.9902 120.0077 120.0021 118.8545 122.0182 119.1263 118.8544 123.562 117.5407 120.0117 119.9997 119.9886 119.9939 120.0098 119.9962 119.9973 120.0427 119.9579 120.0045 120.0028 119.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 38 38 38 5 5 38 38 15 15 40 40 12 12 40 40 3 3 3 7 7 7 27 27 27 3 3 3 6 6 6 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 1 1 3 3 4 4 11 11 12 12 39 39 13 13 18 18 13 13 17 17 2 2 4 4 15 15 22 22 15 15 21 21 14 14 41 41 14 14 42 42 17 17 43 43 18 18 44 44 16 16 45 45 16 16 46 46 21 21 48 48 22 22 49 49 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 5 5 5 5 5 5 11 11 11 11 12 12 12 12 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 7 27 6 7 27 1 12 1 12 11 13 11 13 2 16 2 16 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 10 34 35 10 34 35 10 34 35 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 4 13 4 13 14 39 14 39 17 18 17 18 19 41 19 41 20 42 20 42 21 22 21 22 24 45 24 45 25 46 25 46 23 43 23 43 23 44 23 44 20 47 20 47 19 47 19 47 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 50 87.8085 -147.8105 -30.0184 -89.4389 34.942 152.7342 -0.0021 179.2987 177.2394 -3.4597 0.0706 179.9976 -177.5045 2.4226 -0.0024 178.9901 177.461 -3.5465 71.7293 -51.3516 -168.0702 -52.5518 -175.6327 67.6487 -170.9497 65.9695 -50.7492 -71.7139 167.6363 50.647 52.5598 -68.09 174.9207 170.9785 50.3288 -66.6605 53.7513 -67.8577 175.2692 177.5339 55.9249 -60.9482 -66.5775 171.8135 54.9404 -53.763 -175.0444 68.1778 67.0264 -54.2551 -171.0329 -176.6624 62.0561 -54.7216 -54.3294 -176.1568 66.9052 67.3978 -54.4296 -171.3676 -175.822 62.3507 -54.5873 54.3311 176.1601 -66.8996 175.5768 -62.5942 54.3461 -67.9101 53.919 170.8592 -90.7404 89.3278 89.9338 -89.9981 -179.9319 -0.0668 -0.004 179.8611 -88.632 91.3278 91.4967 -88.5436 179.968 -0.0293 0.0089 -179.9884 -179.9645 -0.0384 -0.0055 179.9207 -27.9538 152.0666 152.9839 -26.9957 -179.982 -0.3346 -0.0031 179.6443 179.9864 -2.4578 0.0076 177.5634 -0.0091 -179.9883 179.9882 0.0091 0.0022 179.9423 -179.9254 0.0146 0.0061 -179.9818 179.9852 -0.0027 -0.0026 179.9852 -179.9427 0.0452 -0.0019 179.9446 -179.6596 0.2868 -0.007 179.4591 -177.7101 1.756 0.0023 -179.8813 -179.9442 0.1722 0.0022 179.8858 -179.4644 0.4192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 17692 LenP2D= 54196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.42D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00450 0.00524 0.00563 0.00586 0.00669 0.00699 0.00828 0.01024 0.01568 0.01705 0.01896 0.01916 0.01939 0.01982 0.02101 0.02154 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02162 0.02177 0.02198 0.02208 0.02220 0.02256 0.02281 0.02287 0.02333 0.02396 0.02447 0.02719 0.03591 0.03796 0.03892 0.04133 0.04290 0.04359 0.04717 0.04810 0.04844 0.05055 0.05507 0.05660 0.05906 0.06277 0.06965 0.07932 0.08165 0.08192 0.08209 0.08269 0.08296 0.08754 0.12090 0.12142 0.14562 0.15182 0.15546 0.15624 0.15762 0.15986 0.15992 0.15998 0.15999 0.16000 0.16000 0.16003 0.16017 0.16055 0.16066 0.17483 0.18869 0.21220 0.21498 0.21987 0.22000 0.22004 0.22080 0.22511 0.23215 0.23553 0.23989 0.24556 0.24868 0.25269 0.25367 0.27892 0.28020 0.28283 0.28716 0.29445 0.29716 0.30294 0.31672 0.32950 0.33678 0.33925 0.33955 0.33991 0.34006 0.34067 0.34077 0.34134 0.34143 0.34195 0.34284 0.34730 0.35049 0.35145 0.35245 0.35262 0.35267 0.35271 0.35273 0.35275 0.35319 0.35396 0.35553 0.36484 0.40077 0.40708 0.42386 0.42479 0.43085 0.43366 0.44889 0.45097 0.45965 0.46394 0.46479 0.46551 0.47453 0.47772 0.48211 0.48560 0.49163 0.49450 0.52805 0.58759 0.86275 0.91142 RFO step: Lambda=-2.44296615D-08. 1 2 0.00063824 0.00000030 0.00000012 0.00000006 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 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 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 2.40541 2.39765 2.80032 2.58721 1.93033 2.68293 2.64704 1.93156 2.93764 2.92543 2.09208 2.92057 2.08630 2.09728 2.93036 2.09345 2.09327 2.92569 2.09246 2.09193 2.92575 2.09223 2.10018 2.09275 2.09846 2.88212 2.59756 2.78524 2.08202 2.69674 2.69525 2.83848 2.68096 2.68418 2.66427 2.06731 2.66411 2.07394 2.67492 2.07098 2.67333 2.07074 2.66361 2.06917 2.66846 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2.10631 2.00955 2.01455 2.08678 2.17439 2.25550 2.02805 1.99939 2.16130 2.06154 2.05954 2.12305 2.14201 2.01791 2.05450 2.14476 2.08352 2.10473 2.09366 2.08414 2.11664 2.07848 2.08802 2.10645 2.08451 2.09210 2.09525 2.09169 2.09623 2.10029 2.06475 2.11810 2.09772 2.10395 2.08007 2.08334 2.09985 2.09989 2.09618 2.09254 2.09446 2.09655 2.09131 2.09521 2.09184 2.09648 2.09479 1.28401 -2.84535 -0.77290 -1.69487 0.45895 2.53140 0.05844 -3.13602 3.03862 -0.15584 -0.63253 2.63399 2.56143 -0.45524 -0.17822 2.98512 2.91079 -0.20905 1.20816 -0.93716 -2.96342 -0.92716 -3.07248 1.18445 -3.03883 1.09903 -0.92723 -1.23392 2.96007 0.93114 0.92179 -1.16741 3.08685 3.01642 0.92722 -1.10171 0.95328 -1.17654 3.08248 3.08083 0.95101 -1.07315 -1.13644 3.01692 0.99276 -0.94189 -3.07832 1.17718 1.13698 -0.99944 -3.02713 -3.09702 1.04974 -0.97794 -0.96522 -3.10444 1.13406 1.14976 -0.98945 -3.03414 -3.08901 1.05497 -0.98972 0.95645 3.09890 -1.14718 3.08219 -1.05854 0.97857 -1.17620 0.96625 3.00336 -1.10134 1.90823 2.09115 -1.18247 2.94461 -0.17216 -0.05987 3.10655 -0.40780 2.77797 2.70931 -0.38811 -3.12541 -0.02294 -0.02795 3.07452 3.13128 -0.02071 0.03124 -3.12075 -0.40976 2.70115 2.70982 -0.46246 3.13536 0.00311 0.02334 -3.10892 -3.13003 -0.04656 -0.01961 3.06386 0.00697 3.13145 -3.09572 0.02876 -0.01330 3.13428 3.13874 0.00314 0.01168 3.13757 -3.11272 0.01316 -0.00855 -3.13443 3.12703 0.00115 -0.00896 3.13632 3.12300 -0.01491 0.00155 3.12698 -3.08272 0.04271 -0.00930 -3.13725 3.12860 0.00066 0.01299 3.14095 -3.11240 0.01556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002899 0.000638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.752642e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 11 15 5 11 38 12 15 40 6 7 27 8 28 29 9 30 31 10 32 33 10 34 35 36 37 12 13 14 39 17 18 16 21 22 19 41 20 42 23 43 23 44 24 45 25 46 47 26 48 26 49 50 1.2729 1.2688 1.4819 1.3691 1.0215 1.4197 1.4008 1.0221 1.5545 1.5481 1.1071 1.5455 1.104 1.1098 1.5507 1.1078 1.1077 1.5482 1.1073 1.107 1.5482 1.1072 1.1114 1.1074 1.1105 1.5252 1.3746 1.4739 1.1018 1.4271 1.4263 1.5021 1.4187 1.4204 1.4099 1.094 1.4098 1.0975 1.4155 1.0959 1.4147 1.0958 1.4095 1.095 1.4121 1.0967 1.0956 1.4157 1.0954 1.4142 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 12 12 15 3 3 3 6 6 7 5 5 5 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 10 10 34 8 8 8 9 9 36 1 1 3 4 4 11 12 12 14 13 13 17 2 2 4 15 15 21 14 14 19 14 14 20 17 17 23 18 18 23 16 16 24 16 16 25 19 19 20 21 21 26 22 22 26 24 24 25 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 38 38 15 40 40 6 7 27 7 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 3 12 12 11 13 13 14 39 39 17 18 18 4 16 16 21 22 22 19 41 41 20 42 42 23 43 43 23 44 44 24 45 45 25 46 46 20 47 47 26 48 48 26 49 49 25 50 50 122.6049 118.7963 117.9599 124.4405 117.5314 117.9602 111.4229 109.3823 106.3653 111.2411 108.3283 109.9752 112.2011 108.9119 107.6776 110.7051 109.8389 107.341 112.499 107.6547 109.8617 108.6713 110.8848 107.06 111.3958 108.9366 109.5266 110.4049 110.0623 106.3799 111.3496 109.4133 110.4598 110.4724 109.1258 105.8785 111.4381 110.3607 109.2465 110.0338 108.8239 106.811 124.1101 120.6903 115.1298 115.4222 119.5679 124.584 129.2295 116.2007 114.5564 123.8301 118.1202 118.0032 121.6398 122.7312 115.6168 117.7141 122.8866 119.3764 120.5918 119.9575 119.4132 121.274 119.0885 119.6348 120.6905 119.4335 119.8688 120.0489 119.8454 120.1048 120.3383 118.3014 121.358 120.1906 120.5447 119.1821 119.3665 120.3126 120.3147 120.1019 119.894 120.0038 120.124 119.823 120.0465 119.8537 120.1193 120.0224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 38 38 38 5 5 38 38 15 15 40 40 12 12 40 40 3 3 3 7 7 7 27 27 27 3 3 3 6 6 6 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 1 1 3 3 4 4 11 11 12 12 39 39 13 13 18 18 13 13 17 17 2 2 4 4 15 15 22 22 15 15 21 21 14 14 41 41 14 14 42 42 17 17 43 43 18 18 44 44 16 16 45 45 16 16 46 46 21 21 48 48 22 22 49 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 5 5 5 5 5 5 11 11 11 11 12 12 12 12 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 7 27 6 7 27 1 12 1 12 11 13 11 13 2 16 2 16 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 10 34 35 10 34 35 10 34 35 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 4 13 4 13 14 39 14 39 17 18 17 18 19 41 19 41 20 42 20 42 21 22 21 22 24 45 24 45 25 46 25 46 23 43 23 43 23 44 23 44 20 47 20 47 19 47 19 47 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 73.5722 -163.0198 -44.2859 -97.0724 26.3357 145.0696 3.3539 -179.674 174.0726 -8.9554 -36.2313 150.9159 146.8337 -26.0191 -10.1882 171.0519 166.7347 -12.0251 69.2162 -53.7047 -169.8005 -53.1273 -176.0483 67.856 -174.1156 62.9634 -53.1323 -70.7027 169.5969 53.3451 52.8128 -66.8876 176.8606 172.8301 53.1298 -63.122 54.6197 -67.4069 176.6163 176.5234 54.4968 -61.4801 -65.1102 172.8632 56.8864 -53.9599 -176.366 67.4596 65.1487 -57.2574 -173.4318 -177.4395 60.1545 -56.0199 -55.3033 -177.8705 64.9792 65.8701 -56.6972 -173.8475 -176.9893 60.4434 -56.7069 54.8002 177.555 -65.7307 176.5936 -60.6516 56.0627 -67.3935 55.3613 172.0757 -63.0847 109.3623 119.8305 -67.7224 168.7193 -9.8591 -3.4359 177.9856 -23.3671 159.1664 155.2305 -22.2359 -179.0691 -1.3073 -1.5999 176.1619 179.4053 -1.1921 1.7889 -178.8085 -23.4815 154.7635 155.2634 -26.4915 179.6479 0.1808 1.3391 -178.128 -179.3436 -2.6754 -1.1265 175.5417 0.3991 179.4191 -177.3748 1.6452 -0.7626 179.5803 179.838 0.1809 0.6679 179.7677 -178.3479 0.752 -0.4881 -179.5879 179.1681 0.0683 -0.5136 179.6974 178.9369 -0.8521 0.09 179.1625 -176.6234 2.4491 -0.5342 -179.7513 179.2546 0.0376 0.7449 179.9627 -178.3255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.24759999999975 AuxInfo=1/0/N:23,26,10,19,20,24,25,8,9,17,18,21,22,6,7,13,14,16,5,12,15,11,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s3;s4s11;s12;s13;s2s4;s15;s14;s14;s17;s18;s16;s16;s19s20;s21;s22;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.949280 0.000000 2.316396 2.998913 0.000000 3.223862 2.325486 3.226423 0.000000 2.873795 3.761051 1.446023 4.567216 0.000000 3.500520 3.429026 2.456031 4.953310 1.532426 0.000000 4.251101 5.084670 2.456169 5.636087 1.532362 2.529586 0.000000 4.660817 3.724061 3.094194 5.223545 2.545090 1.528676 2.953744 0.000000 5.247066 5.285852 3.094296 5.873889 2.545128 2.953881 1.528736 2.525340 0.000000 5.610101 5.064188 3.680709 6.188603 2.968772 2.527147 2.527051 1.525599 1.525580 0.000000 1.229159 2.599203 1.384823 2.466462 2.484986 3.288465 3.709625 4.136535 4.478069 4.969832 0.000000 2.383877 2.853972 2.417282 1.367154 3.792597 4.552725 4.797358 5.083142 5.302942 5.875908 1.499183 0.000000 3.179634 4.197911 3.193433 2.393742 4.524387 5.560077 5.264854 6.112781 5.845930 6.683445 2.431077 1.344634 0.000000 3.422261 5.221709 3.455631 3.771071 4.503334 5.805513 5.007418 6.533844 5.837408 6.891019 2.897510 2.506317 1.470029 0.000000 3.412035 1.228573 3.425692 1.386368 4.512460 4.451360 5.716110 4.604700 5.834400 5.798714 2.852599 2.423671 3.669220 4.929837 0.000000 4.838993 2.342007 4.841127 2.430880 5.884674 5.628821 7.030501 5.531496 6.950605 6.750094 4.335355 3.726516 4.820733 6.195703 1.486012 0.000000 3.560552 5.871521 4.309011 4.585795 5.145625 6.424640 5.765197 7.381610 6.816362 7.821508 3.512174 3.349728 2.467818 1.387148 5.668891 6.941104 0.000000 4.252201 5.903820 3.575199 4.598251 4.444447 5.879245 4.506012 6.456063 5.238594 6.500498 3.551321 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0.000000 6.840836 4.289968 7.433806 4.879680 8.290977 7.676003 9.444447 7.343337 9.180930 8.646668 6.719151 6.224035 7.230153 8.678602 3.806267 2.453482 9.371777 9.603580 10.778675 10.982174 1.409519 2.827659 11.522947 0.000000 6.341334 4.864725 7.482831 4.328071 8.497508 8.193809 9.804280 8.278912 9.882501 9.633221 6.419182 5.709865 6.531825 7.941719 3.852159 2.455370 8.611260 8.861919 9.994799 10.213846 2.826603 1.412088 10.733364 2.448942 0.000000 7.147792 5.108095 8.063761 5.133090 8.996766 8.500207 10.243975 8.366965 10.139445 9.715403 7.155118 6.537195 7.444278 8.893009 4.337134 2.836144 9.590847 9.801694 10.994208 11.180429 2.447935 2.449183 11.730946 1.415662 1.414221 0.000000 2.649533 4.719516 2.084717 5.135017 1.107081 2.173607 2.189314 3.510993 3.527285 3.980045 2.667042 4.117178 4.787234 4.664787 5.332625 6.697235 3.858239 5.877902 4.540915 6.347006 7.488539 7.437660 5.772872 8.809284 8.766902 9.385681 0.000000 2.709241 3.202569 2.703385 4.573669 2.178979 1.104024 3.506627 2.194074 3.989436 3.517028 2.894732 4.225117 5.408912 5.939184 4.099251 5.209673 5.591796 7.241918 6.628628 8.069181 5.669607 6.149986 7.804153 6.912427 7.311208 7.649966 2.511422 0.000000 4.031525 4.767165 3.436704 6.147755 2.167047 1.109835 2.839745 2.187356 3.407449 2.843588 4.123783 5.550909 6.536163 6.748304 5.766424 6.938341 6.178637 7.944887 6.924537 8.536830 7.307502 7.922683 8.080902 8.555978 9.086636 9.375210 2.430080 1.783540 0.000000 4.954991 6.005831 3.408195 6.868388 2.159625 2.828769 1.107804 3.391416 2.175254 2.829242 4.590920 5.830845 6.318864 6.017820 6.906104 8.322244 5.339662 6.892593 5.644244 7.130071 8.855638 9.300387 6.555903 10.225310 10.613660 11.035388 2.448804 3.828503 2.657031 0.000000 4.580985 5.685697 2.671827 6.041252 2.188327 3.519587 1.107713 3.996854 2.203706 3.525389 3.895296 4.823186 4.990552 4.494467 6.377966 7.871641 3.944772 5.208744 4.205248 5.408592 8.567209 8.768798 4.950381 9.970640 10.146112 10.690081 2.547524 4.342346 3.843542 1.781648 0.000000 4.192765 2.641506 2.847156 4.536362 2.867300 2.173785 3.415598 1.107281 2.860374 2.195087 3.561994 4.310620 5.337660 6.015492 3.868974 5.038992 6.133286 7.034423 7.186403 7.968993 5.149602 6.322517 8.039670 6.485650 7.451456 7.525351 3.871010 2.484947 3.092225 4.084344 4.247765 0.000000 5.054537 3.911949 4.115412 5.980898 3.524580 2.181219 3.990589 1.107004 3.517128 2.190493 4.793969 5.807945 6.918086 7.512626 5.155452 6.113955 7.399607 8.604961 8.360685 9.443114 6.026543 7.367750 9.334916 7.216410 8.368325 8.307478 4.333350 2.538319 2.498467 4.211401 5.041165 1.772815 0.000000 6.260809 6.116028 4.088452 7.165478 3.524543 3.991875 2.184422 3.520442 1.107160 2.195888 5.454212 6.253052 6.589462 6.421542 7.105326 8.501477 6.238791 6.968047 6.593966 7.286629 8.813168 9.666338 7.108368 10.190539 10.938104 11.176770 4.349939 5.033553 4.225123 2.484828 2.537402 3.874854 4.360378 0.000000 5.137485 4.560363 2.854556 5.520551 2.897726 3.433995 2.201036 2.856155 1.111370 2.181679 4.141018 4.707868 5.099618 5.201956 5.474681 6.871754 5.307069 5.826606 5.971316 6.437183 7.229191 8.034018 6.503721 8.618234 9.305291 9.565824 3.916618 4.252417 4.112326 3.101371 2.529524 2.712361 3.861804 1.770382 0.000000 6.324838 5.092582 4.488338 6.845802 4.013324 3.517278 3.518778 2.194637 2.190481 1.107436 5.622915 6.396686 7.134839 7.476678 6.294999 7.444371 7.499852 8.236034 8.231848 8.906469 7.381020 8.773571 8.905068 8.650657 9.865984 9.815321 5.036614 4.362083 3.853564 3.837710 4.367856 2.520351 2.538758 2.541469 2.489026 0.000000 6.014961 5.680053 4.425511 7.319321 3.404624 2.834512 2.837072 2.182539 2.177070 1.110456 5.580672 6.694600 7.471747 7.616038 6.866250 8.085863 7.302093 8.505593 7.897534 9.020366 8.186651 9.308955 8.738813 9.472182 10.457479 10.535279 4.185267 3.848338 2.671662 2.655727 3.849250 3.103397 2.499197 2.494940 3.090219 1.780690 0.000000 3.221704 3.278810 1.021484 3.555349 2.167407 3.110426 2.603707 3.261718 2.794855 3.587233 2.056510 2.547142 3.042478 3.346088 3.850142 5.345750 3.531391 4.309481 4.554355 5.182223 6.065292 6.294892 5.289247 7.467458 7.657156 8.169705 2.951927 3.445115 4.072221 3.680937 2.666719 2.790333 4.310121 3.707569 2.213585 4.180061 4.462664 0.000000 4.390685 4.538515 4.159248 2.580405 5.613888 6.509456 6.303502 6.800424 6.615494 7.399117 3.531275 2.107279 1.101759 2.176219 3.877034 4.817655 3.463992 2.652114 4.616422 4.048917 5.984076 5.005678 4.860216 7.066874 6.264279 7.188558 5.868153 6.300173 7.512872 7.330122 5.960158 6.014220 7.665091 7.381767 5.812210 7.817092 8.329917 3.892941 0.000000 3.808567 3.218735 4.411075 1.022140 5.756722 6.117676 6.862503 6.387514 7.114141 7.418391 3.360970 2.098098 2.628833 4.058750 2.085538 2.579823 4.904300 4.960909 6.270434 6.318307 3.900370 2.604077 6.884813 4.872907 3.916980 4.881277 6.024484 5.549835 7.143431 7.815373 6.891714 5.529324 6.977587 8.085476 6.418638 7.813584 8.332215 4.439863 2.413900 0.000000 2.692798 5.289062 2.873932 4.241645 3.546535 4.833908 4.313899 5.872397 5.463325 6.367058 2.487863 2.942613 2.807659 2.189161 5.208856 6.497903 1.093974 3.442582 2.167819 3.922052 7.690202 6.795772 3.440080 8.931455 8.176403 9.148806 3.095714 4.775651 5.428049 4.959955 3.862103 5.694032 6.806800 6.192988 5.278903 7.235105 6.886584 3.396052 3.828419 4.720467 0.000000 5.984011 6.493248 5.168512 4.876572 6.441872 7.669881 6.627657 7.936930 6.947373 8.106399 5.028982 4.009401 2.676389 2.181898 6.091010 7.148120 3.440887 1.097483 3.912273 2.173034 8.220106 7.400855 3.438855 9.340338 8.632545 9.525614 6.657824 7.754100 8.568232 7.614608 5.930368 7.281635 8.947640 7.410919 6.136802 8.501088 8.979949 4.698265 2.401710 4.815168 4.352551 0.000000 5.044591 7.627607 4.772348 6.621714 5.012886 6.487780 5.133715 7.532595 6.413515 7.609927 4.847184 5.262459 4.724990 3.452356 7.633535 8.952290 2.169637 3.910536 1.095915 3.437251 10.129564 9.228266 2.179406 11.390000 10.599130 11.605530 4.422453 6.707244 6.816547 5.499120 4.295652 7.544598 8.529504 6.786496 6.388410 8.502299 7.939047 5.096326 5.578018 7.017921 2.485824 5.007955 0.000000 7.356876 8.522975 6.436888 7.057468 7.366547 8.821343 7.205849 9.251673 7.738481 9.135863 6.538641 5.938116 4.661202 3.460128 8.274475 9.447161 3.924712 2.173903 3.438961 1.095787 10.551780 9.691349 2.181078 11.726545 10.963019 11.915233 7.380000 9.085441 9.522593 7.992130 6.239081 8.824129 10.337117 7.936122 7.137221 9.625256 9.829861 6.062156 4.727379 7.092137 5.017664 2.497796 4.346757 0.000000 5.693893 2.565402 5.749370 3.986400 6.518388 5.858366 7.522030 5.305524 7.104117 6.524871 5.344742 5.067034 6.171205 7.530520 2.661622 2.164403 8.165742 8.482403 9.533287 9.806750 1.094957 3.433364 10.285304 2.189054 3.921166 3.449150 7.201211 5.275490 6.779847 8.305359 8.112272 4.399082 5.223676 8.084295 6.556156 6.475193 7.386036 5.686364 6.211538 4.394844 7.746250 8.302793 10.127591 10.575790 0.000000 4.578722 4.014826 5.894068 2.676714 6.999505 7.009388 8.326770 7.371355 8.642209 8.656764 4.679162 3.893460 4.638704 5.963041 2.811723 2.191730 6.554602 6.954018 7.914250 8.250946 3.449280 1.096707 8.682041 3.923007 2.169553 3.436415 7.132020 6.168415 7.923188 9.153157 8.521913 6.596200 7.701182 9.692662 8.084291 9.068788 9.472956 6.154739 4.484368 2.167133 6.126735 6.862672 8.504769 9.055797 4.342259 0.000000 7.004622 8.990124 6.285526 7.749450 6.787762 8.334269 6.562172 9.081567 7.499175 8.916384 6.477679 6.420363 5.426547 3.954256 8.903590 10.201272 3.447284 3.440966 2.183930 2.183191 11.365068 10.462495 1.095624 12.614620 11.811502 12.820843 6.486155 8.662466 8.785316 7.063125 5.520815 8.936626 10.159843 7.643186 7.243598 9.622605 9.365975 6.223782 5.932779 7.974012 4.341943 4.344957 2.514306 2.517308 11.354571 9.744908 0.000000 7.710071 4.954296 8.154728 5.831127 8.928293 8.189813 10.011930 7.698500 9.617911 8.955839 7.558524 7.132315 8.152256 9.592942 4.673555 3.444742 10.291319 10.495031 11.691683 11.872433 2.173833 3.923009 12.427127 1.095363 3.441793 2.180541 9.513033 7.476394 9.027455 10.761806 10.602865 6.866810 7.448659 10.590856 9.074079 8.847887 9.755625 8.143082 7.993998 5.884359 9.852279 10.205822 12.299770 12.599116 2.525324 5.018165 13.515972 0.000000 6.905086 5.819167 8.231516 4.999110 9.262435 9.031146 10.605194 9.227097 10.779962 10.590534 7.077615 6.322671 7.030365 8.384929 4.738949 3.446557 9.034286 9.267956 10.381381 10.587956 3.921820 2.175407 11.102227 3.442227 1.095396 2.179730 9.438072 8.115413 9.898758 11.405697 10.892204 8.426320 9.341312 11.839480 10.207421 10.871585 11.399161 8.449345 6.705698 4.442085 8.607718 9.036984 10.971215 11.316943 5.016229 2.491937 12.160526 4.347855 0.000000 8.188866 6.179887 9.155412 6.204999 10.067956 9.525304 11.321297 9.370598 11.196897 10.725518 8.237735 7.612984 8.487059 9.934937 5.432640 3.931761 10.642990 10.814859 12.042065 12.196031 3.440631 3.441450 12.767360 2.181992 2.179654 1.095617 10.445208 8.657577 10.371167 12.098656 11.781155 8.544468 9.249015 12.229731 10.626417 10.791599 11.529168 9.262618 8.184009 5.896357 10.199541 10.505088 12.651709 12.909130 4.357893 4.338431 13.855578 2.513189 2.510911 0.000000 0.2496572 0.1251828 0.0911829 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= 290 290 291 291 292 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 17419 LenP2D= 53045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.87D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 290 290 290 292 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1110.64554020602 -1110.47251509210 0.173025113920 -1110.96336110321 -0.490846011102 -1110.91360718187 0.049753921341 -1111.14453800109 -0.230930819223 -1111.21118066887 -0.066642667783 -1111.21300554683 -0.001824877961 -1111.21365251332 -0.000646966489 -1111.21375660676 -0.000104093443 -1111.21376485079 -0.000008244026 -1111.21395030972 -0.000185458931 -1111.21396588100 -0.000015571280 -1111.21396372258 0.000002158419 -1111.21396634028 -0.000002617696 -1111.21396641095 -0.000000070668 -1111.21396641467 -0.000000003728 -1111.21396641509 -0.000000000420 -1111.21396641512 -0.000000000025 -1111.21396641509 0.000000000026 -1111.21396642 19 1.107406760623e+03 -7.117000361085e+03 2.633981202189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.85544440e-01 -2.94266299e-01 -1.96338120e+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 8 8 7 7 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 -0.013839367 -0.004694407 0.049992021 -0.023596231 0.041797890 0.026607660 -0.001216187 -0.017425344 -0.005149171 0.014367509 -0.000440387 -0.003861842 -0.006181173 0.007140947 0.011096754 0.005415860 0.005444141 0.005328223 -0.002543764 -0.000559476 -0.003403967 0.002096583 0.001059171 0.000860534 -0.003034907 0.003656572 -0.001445758 0.002681480 0.002954554 -0.003670728 0.010547958 0.020826859 -0.033200689 -0.028886705 0.006847657 0.001296254 0.003852047 -0.015392470 -0.012411736 0.023862014 0.003357145 -0.000328744 0.031146570 -0.024484254 -0.016033515 -0.037150809 -0.003687662 -0.001302170 -0.006328115 -0.010687091 0.014361398 -0.009719189 0.008443700 -0.012713607 -0.005348818 -0.006092577 0.008602670 -0.007407245 0.005928981 -0.008323952 0.016857425 0.019782756 0.000060986 0.016501421 -0.022975818 -0.006486678 -0.013418706 0.000406657 0.001567391 0.006557833 0.009997155 0.000611598 0.004864362 -0.012919895 -0.002262716 0.012912165 -0.003274977 -0.003112294 -0.001540395 -0.004536731 0.004840756 0.001297414 -0.005984228 0.002517447 -0.004743428 0.005166390 0.004431316 -0.002507263 0.004067023 0.004804083 -0.005274776 -0.005716283 -0.000081996 0.004848358 -0.005645883 -0.003322067 0.005908610 0.003340987 0.002663328 -0.004668042 0.002154523 -0.005569655 0.004089189 -0.005868745 -0.006617146 0.003515324 0.004625891 -0.005828652 -0.003934334 0.006014129 0.003944700 0.000811564 -0.001356245 -0.004129190 0.006425184 -0.008057571 -0.004639605 0.006618899 -0.001934252 -0.002155272 0.005435360 -0.000733795 0.002357708 0.004810705 0.001915750 -0.003673908 -0.002864752 -0.002854050 0.005323349 -0.004154941 0.003453175 -0.004447966 -0.006610197 0.002820170 0.002739242 -0.006591749 -0.003684682 0.001800432 -0.006770330 0.000299867 0.000817355 0.004181422 0.004823453 -0.000178103 0.002415751 -0.006032124 -0.000979854 0.006310419 -0.001286597 -0.001294224 0.049992021 0.010937212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.25314151576 -1111.25315290808 -0.000011392318 -1111.25315258407 0.000000324009 -1111.25315295718 -0.000000373107 -1111.25315296669 -0.000000009516 -1111.25315296915 -0.000000002460 -1111.25315296944 -0.000000000283 -1111.25315296941 0.000000000030 -1111.25315296948 -0.000000000070 -1111.25315297 9 1.105557268059e+03 -7.011628043749e+03 2.582384098649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.742756 -18.725842 -14.047513 -14.015239 -10.010915 -9.996627 -9.959917 -9.930816 -9.928625 -9.925473 -9.923521 -9.922205 -9.921538 -9.919223 -9.918251 -9.917595 -9.908913 -9.908512 -9.908124 -9.907112 -9.904567 -9.891839 -9.890155 -9.881442 -9.874414 -9.871911 -0.958343 -0.936637 -0.865319 -0.838571 -0.791349 -0.781075 -0.739747 -0.725829 -0.700884 -0.689066 -0.676930 -0.671900 -0.659747 -0.657619 -0.600037 -0.586453 -0.562503 -0.552403 -0.546914 -0.541348 -0.540141 -0.524152 -0.524063 -0.494269 -0.485077 -0.468813 -0.462879 -0.440461 -0.428728 -0.419228 -0.416597 -0.413322 -0.405778 -0.398049 -0.389315 -0.388023 -0.386732 -0.382921 -0.375032 -0.369822 -0.367028 -0.360839 -0.346671 -0.339821 -0.336168 -0.331024 -0.324834 -0.324486 -0.322137 -0.321016 -0.317385 -0.312874 -0.308322 -0.300167 -0.292943 -0.283799 -0.264318 -0.256641 -0.251537 -0.247571 -0.241706 -0.238996 -0.228561 -0.215474 -0.208193 -0.199221 -0.185284 -0.089651 -0.064029 -0.051938 -0.038715 -0.021449 -0.005360 0.022812 0.056240 0.063987 0.087344 0.090028 0.094636 0.099723 0.104873 0.111203 0.116481 0.119108 0.121206 0.122337 0.126312 0.129532 0.131912 0.134712 0.138737 0.142506 0.154076 0.154152 0.160288 0.162381 0.168902 0.175302 0.179859 0.183711 0.189404 0.195761 0.198922 0.201151 0.207184 0.208135 0.215766 0.219023 0.222021 0.223095 0.224483 0.229050 0.236406 0.241040 0.241907 0.245520 0.247571 0.259901 0.260984 0.267150 0.270224 0.278524 0.286080 0.292440 0.293333 0.298887 0.306257 0.309965 0.313238 0.316588 0.322989 0.325142 0.330545 0.335511 0.340275 0.343723 0.346387 0.350728 0.355552 0.359065 0.362360 0.365102 0.370684 0.376691 0.378417 0.381714 0.382201 0.384550 0.387816 0.393797 0.397387 0.401568 0.405878 0.408456 0.412159 0.414845 0.422550 0.426615 0.439864 0.443896 0.445972 0.447473 0.453341 0.461421 0.466361 0.471447 0.478004 0.483279 0.491888 0.494558 0.501524 0.514339 0.524587 0.534450 0.541040 0.550802 0.557486 0.562534 0.571799 0.584204 0.593605 0.609021 0.612241 0.617095 0.631322 0.636765 0.639924 0.650482 0.654328 0.670576 0.685072 0.690606 0.705914 0.708092 0.731785 0.741080 0.749850 0.766436 0.767665 0.783991 0.821083 0.840201 0.840571 0.866905 0.880701 0.886041 0.901269 0.905765 0.909382 0.918240 0.921782 0.934453 0.937633 0.947123 0.962246 0.973682 0.977686 0.985560 0.995558 1.010406 1.015556 1.031387 1.040857 1.045633 1.068579 1.072968 1.082982 1.091848 1.109949 1.117750 1.122919 1.136431 1.154474 1.165784 1.170805 1.173118 1.186554 1.193005 1.215004 1.232890 1.250220 1.269755 1.277565 1.297926 1.308141 1.325965 1.347775 1.381503 1.406279 1.442948 1.464273 1.477944 1.507016 1.569897 1.743997 1.821092 22.275792 22.330760 22.466489 22.486148 22.488530 22.541531 22.550205 22.561458 22.578693 22.591658 22.605366 22.622339 22.642531 22.649876 22.667012 22.667617 22.682045 22.684971 22.699757 22.747827 22.761765 22.776900 31.500741 31.531621 41.569543 41.609444 29.116902 29.117200 22.044358 22.044374 15.956585 15.955347 15.955431 15.953716 15.959652 15.954749 15.955292 15.956089 15.955901 15.955730 15.953997 15.954600 15.955283 15.955006 15.956192 15.955680 15.954283 15.957403 15.958504 15.958582 15.957325 15.958049 2.399030 2.474281 2.160114 2.070990 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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 1.13252 0.85915 0.97166 0.87527 1.08776 1.24795 1.03751 0.39118 0.43076 0.22380 1.13251 0.85917 0.97088 0.87372 1.30404 1.04482 1.02910 0.43024 0.22384 0.38196 1.15918 0.83106 0.82737 0.71547 1.12160 1.00214 0.98497 0.37471 0.17439 0.14661 1.15915 0.83108 0.82290 0.75975 0.96351 0.99655 1.15762 0.15417 0.16939 0.47456 1.17438 0.81413 0.73143 0.58984 0.88597 0.81850 0.87839 0.03275 0.04065 0.06628 1.17429 0.81420 0.72308 0.64183 0.88537 0.89081 0.88409 0.12794 0.13305 0.14807 1.17428 0.81420 0.72076 0.65669 0.88324 0.89919 0.87964 0.15273 0.15222 0.12308 1.17428 0.81426 0.72085 0.63464 0.88398 0.89593 0.88142 0.12684 0.14355 0.13403 1.17431 0.81427 0.72275 0.62303 0.89029 0.88387 0.87692 0.13316 0.14748 0.14592 1.17431 0.81428 0.72278 0.62238 0.86631 0.88073 0.90401 0.08068 0.14967 0.16089 1.17447 0.81385 0.78413 0.29895 0.77767 0.85515 0.86919 0.16864 0.10559 0.06035 1.17437 0.81397 0.75811 0.31829 0.82048 0.90062 0.84452 -0.07198 0.04027 0.05246 1.17433 0.81398 0.74276 0.60380 0.90761 0.86286 0.85368 0.10275 0.21603 0.22300 1.17438 0.81394 0.75694 0.42772 0.89816 0.79744 0.90052 -0.12648 0.15163 -0.21324 1.17452 0.81399 0.79085 0.24847 0.90199 0.84825 0.74212 0.08877 0.06295 0.17008 1.17435 0.81391 0.75286 0.47474 0.89812 0.90235 0.80621 -0.06657 -0.17030 0.15816 1.17438 0.81397 0.75342 0.57134 0.92405 0.77630 0.91015 0.05218 0.21663 0.15780 1.17439 0.81404 0.75172 0.55372 0.92367 0.78631 0.89913 0.07658 0.23879 0.17952 1.17441 0.81411 0.75444 0.52958 0.91927 0.77584 0.90989 0.02548 0.22367 0.12339 1.17441 0.81414 0.75346 0.53514 0.91869 0.78275 0.90476 0.03495 0.22832 0.10021 1.17440 0.81402 0.75565 0.55986 0.91530 0.92647 0.76284 0.03268 0.18738 0.21856 1.17439 0.81402 0.75148 0.56468 0.93058 0.89328 0.78600 0.12530 0.11015 0.21812 1.17442 0.81415 0.75497 0.53727 0.93589 0.77703 0.88765 0.14825 0.20884 0.00797 1.17442 0.81414 0.75605 0.52801 0.92872 0.90232 0.77397 0.06910 0.05512 0.22260 1.17442 0.81414 0.75595 0.52192 0.91016 0.91473 0.77938 -0.02079 0.15846 0.22313 1.17444 0.81416 0.75888 0.52615 0.93828 0.89285 0.76408 0.13809 0.01822 0.20051 0.51540 0.24493 0.51170 0.23245 0.51334 0.29980 0.51259 0.28806 0.51294 0.26957 0.51117 0.24701 0.51501 0.28938 0.51477 0.28033 0.51549 0.30027 0.51526 0.28648 0.51362 0.29872 0.49384 0.18799 0.51348 0.26271 0.49405 0.19193 0.51560 0.21431 0.51652 0.25574 0.51594 0.25447 0.51632 0.25729 0.51057 0.21875 0.51569 0.24813 0.51587 0.25443 0.51528 0.25113 0.51536 0.25251 0.51525 0.25078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N 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 -0.257583 -0.250259 -0.337499 -0.488682 -0.032316 -0.422737 -0.456026 -0.409791 -0.411987 -0.376027 0.092010 0.348892 -0.500812 0.418989 0.158013 0.256173 -0.350211 -0.397868 -0.250073 -0.246829 -0.347161 -0.368000 -0.246431 -0.224443 -0.231485 -0.225642 0.239668 0.255853 0.186859 0.199353 0.217490 0.241823 0.195613 0.204908 0.184237 0.198267 0.187666 0.318167 0.223805 0.314015 0.270091 0.227738 0.229590 0.226394 0.270681 0.236184 0.229699 0.233586 0.232130 0.233966 0.00000 1.25099176e-01 -6.19394095e-01 -1.28168372e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3180 -1.5743 -3.2577 3.6321 -125.1198 -142.2943 -157.0218 -10.4519 -2.3281 4.4470 16.3588 -0.8156 -15.5432 -10.4519 -2.3281 4.4470 82.4276 -42.3984 32.4562 21.3963 -59.1022 8.7420 -28.8029 -17.6467 13.8205 -26.8719 -8650.7904 -4953.1160 -992.0238 224.9822 -173.5248 77.7621 -273.4697 -45.0471 -269.7146 -2380.9745 -1888.8546 -943.1764 -115.2415 36.8451 149.8969 0 -1111.253153 4.637E-9 1.219E-5 12.1623702,-0.6063923,-11.5559779,-7.7707381,-1.7308766,3.3062637 C01 [X(C22H24N2O2)] 0.1250992 -0.6193941 -1.2816837 @ -0.000003096 -0.000014935 0.000033364 0.000004795 0.000014025 0.000002296 0.000045633 0.000001222 0.000032066 0.000011740 0.000019559 -0.000029488 -0.000017130 -0.000032568 -0.000010766 0.000001767 -0.000001605 0.000011786 0.000018668 0.000017016 0.000010657 -0.000020306 -0.000020649 0.000012898 -0.000018652 -0.000004416 0.000001621 0.000008902 0.000018756 -0.000006862 -0.000026041 0.000031807 -0.000060037 0.000015829 -0.000000257 0.000006212 -0.000006296 0.000008911 -0.000003803 0.000004338 0.000003208 0.000007365 -0.000029083 -0.000029411 0.000006504 0.000023670 -0.000002530 -0.000006753 0.000003590 -0.000007440 -0.000014281 -0.000009331 0.000000486 -0.000009915 -0.000006760 0.000000410 -0.000000805 0.000010874 0.000002488 -0.000012265 -0.000011423 0.000000479 0.000002642 -0.000019414 0.000019535 -0.000006310 -0.000001514 0.000001205 -0.000001690 -0.000000270 0.000003382 0.000000587 0.000011461 -0.000004540 -0.000000693 -0.000000961 -0.000002684 0.000001084 0.000007377 -0.000003173 0.000007628 -0.000001653 -0.000006712 -0.000000369 -0.000001134 -0.000004797 0.000008144 -0.000001284 -0.000003513 0.000001847 0.000000367 -0.000001119 0.000003537 0.000002232 0.000002263 0.000000935 -0.000005340 -0.000002614 0.000009570 0.000002220 -0.000000178 0.000005914 0.000007057 0.000007307 0.000003437 0.000001699 0.000003260 0.000010414 -0.000001926 -0.000002354 0.000009141 -0.000019742 -0.000006207 0.000000445 0.000005720 0.000000740 -0.000006443 0.000000219 -0.000001610 0.000014963 -0.000000679 -0.000005309 -0.000001963 0.000002442 0.000002283 -0.000006894 0.000000069 -0.000004812 -0.000005831 0.000002527 0.000003007 -0.000006818 0.000002262 0.000001835 0.000002999 0.000004587 -0.000005960 -0.000004072 0.000000067 0.000000629 -0.000007440 0.000000708 0.000002926 0.000002356 0.000000290 0.000000103 -0.000005341 0.000000927 0.000002550 -0.000001573 324.24759999999975 AuxInfo=1/0/N:23,26,10,19,20,24,25,8,9,17,18,21,22,6,7,13,14,16,5,12,15,11,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s3;s4s11;s12;s13;s2s4;s15;s14;s14;s17;s18;s16;s16;s19s20;s21;s22;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000040178 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:23,26,10,19,20,24,25,8,9,17,18,21,22,6,7,13,14,16,5,12,15,11,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s3;s4s11;s12;s13;s2s4;s15;s14;s14;s17;s18;s16;s16;s19s20;s21;s22;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14854.inp" -scrdir="/scratch/" chk=000040178-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 000040178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000456 0.000081 0.079845 0.024488 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.704984e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2212.4334429837 308 720 308 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:23,26,10,19,20,24,25,8,9,17,18,21,22,6,7,13,14,16,5,12,15,11,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s3;s4s11;s12;s13;s2s4;s15;s14;s14;s17;s18;s16;s16;s19s20;s21;s22;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.350919 0.000000 2.334357 3.205154 0.000000 3.053528 2.331639 3.484064 0.000000 2.888736 4.068710 1.481868 4.798317 0.000000 3.314080 3.721301 2.509039 5.108924 1.554531 0.000000 4.351883 5.172167 2.472874 5.927433 1.548071 2.560630 0.000000 4.407914 3.547064 3.119416 5.371553 2.573083 1.545498 2.989699 0.000000 5.241517 5.054727 3.101120 6.164970 2.576502 2.992948 1.550680 2.558550 0.000000 5.482352 4.795454 3.706736 6.419086 3.004074 2.555641 2.559245 1.548206 1.548241 0.000000 1.272890 2.834792 1.369091 2.490152 2.501354 3.201537 3.762395 3.973274 4.447635 4.876744 0.000000 2.434762 2.877638 2.444176 1.419745 3.852017 4.548503 4.872696 4.999723 5.307361 5.838650 1.525153 0.000000 3.468806 4.133696 3.176021 2.414770 4.592745 5.576010 5.326494 6.010795 5.792155 6.604701 2.568163 1.374571 0.000000 3.984082 5.319596 3.453392 3.825865 4.643962 5.923933 5.104861 6.507265 5.784074 6.855723 3.175253 2.573778 1.473885 0.000000 3.403153 1.268784 3.760911 1.400754 4.850034 4.730124 6.026095 4.758903 6.056489 5.973785 2.980365 2.495440 3.678493 5.037995 0.000000 4.572781 2.434523 5.245630 2.457158 6.263386 5.964533 7.480076 5.922726 7.453693 7.217733 4.382712 3.805093 4.853946 6.281008 1.502057 0.000000 3.620197 5.757892 3.313334 4.531315 4.136441 5.533456 4.608599 6.395104 5.625841 6.714994 3.120558 3.172809 2.559452 1.427056 5.627605 6.929887 0.000000 5.406217 6.428445 4.637112 4.886069 5.791927 7.126050 5.974072 7.564481 6.503312 7.718776 4.535908 3.783191 2.487599 1.426265 6.116899 7.290295 2.445815 0.000000 4.841553 7.095438 4.391002 5.932526 4.932099 6.430792 5.075755 7.325842 6.181799 7.424716 4.425424 4.568426 3.838661 2.464158 7.025209 8.338696 1.409870 2.814808 0.000000 6.291350 7.650633 5.460458 6.210539 6.384423 7.842655 6.340846 8.365312 6.988990 8.342351 5.517334 5.014796 3.796393 2.471721 7.424735 8.642379 2.828961 1.409789 2.443141 0.000000 5.636187 2.892742 6.050114 3.703125 6.926827 6.376110 8.051591 6.044599 7.796918 7.329540 5.406556 4.968993 6.037270 7.458296 2.500192 1.418705 8.122513 8.421124 9.521512 9.778789 0.000000 5.016935 3.690901 6.108270 2.934199 7.171672 6.990911 8.469403 7.152174 8.610621 8.470465 5.026722 4.303826 5.176031 6.581982 2.567229 1.420409 7.228256 7.559640 8.620581 8.902661 2.450983 0.000000 6.062169 7.946238 5.361054 6.658907 6.013582 7.537931 5.935341 8.260393 6.840918 8.208076 5.477622 5.339158 4.331040 2.858635 7.823939 9.112361 2.455319 2.446651 1.415507 1.414664 10.279132 9.381419 0.000000 6.840836 4.289968 7.433806 4.879680 8.290978 7.676003 9.444447 7.343337 9.180930 8.646668 6.719151 6.224035 7.230153 8.678602 3.806267 2.453483 9.371777 9.603580 10.778676 10.982174 1.409519 2.827660 11.522947 0.000000 6.341335 4.864725 7.482831 4.328071 8.497509 8.193809 9.804280 8.278912 9.882501 9.633222 6.419183 5.709865 6.531825 7.941719 3.852159 2.455371 8.611261 8.861919 9.994799 10.213847 2.826603 1.412088 10.733364 2.448942 0.000000 7.147792 5.108094 8.063760 5.133090 8.996766 8.500206 10.243975 8.366965 10.139445 9.715403 7.155118 6.537195 7.444278 8.893008 4.337133 2.836144 9.590847 9.801693 10.994208 11.180429 2.447934 2.449182 11.730945 1.415662 1.414220 0.000000 2.649533 4.719516 2.084717 5.135017 1.107081 2.173607 2.189314 3.510994 3.527286 3.980045 2.667042 4.117178 4.787234 4.664787 5.332625 6.697235 3.858238 5.877902 4.540915 6.347007 7.488540 7.437660 5.772871 8.809284 8.766903 9.385681 0.000000 2.709240 3.202570 2.703385 4.573670 2.178979 1.104024 3.506627 2.194074 3.989436 3.517028 2.894732 4.225117 5.408912 5.939184 4.099251 5.209673 5.591795 7.241918 6.628628 8.069181 5.669608 6.149986 7.804152 6.912428 7.311209 7.649966 2.511422 0.000000 4.031525 4.767165 3.436704 6.147755 2.167047 1.109835 2.839745 2.187356 3.407449 2.843588 4.123783 5.550908 6.536163 6.748304 5.766424 6.938340 6.178636 7.944887 6.924537 8.536830 7.307502 7.922683 8.080901 8.555978 9.086636 9.375209 2.430080 1.783539 0.000000 4.954991 6.005831 3.408195 6.868388 2.159625 2.828769 1.107804 3.391416 2.175254 2.829242 4.590920 5.830845 6.318864 6.017821 6.906104 8.322244 5.339662 6.892593 5.644244 7.130071 8.855639 9.300387 6.555903 10.225310 10.613660 11.035388 2.448804 3.828502 2.657031 0.000000 4.580985 5.685698 2.671828 6.041252 2.188327 3.519587 1.107713 3.996854 2.203707 3.525389 3.895296 4.823186 4.990552 4.494467 6.377966 7.871641 3.944772 5.208744 4.205248 5.408592 8.567209 8.768798 4.950381 9.970640 10.146113 10.690081 2.547524 4.342346 3.843542 1.781648 0.000000 4.192765 2.641506 2.847157 4.536362 2.867300 2.173785 3.415599 1.107281 2.860374 2.195087 3.561994 4.310620 5.337660 6.015492 3.868973 5.038991 6.133286 7.034423 7.186403 7.968993 5.149602 6.322516 8.039670 6.485649 7.451456 7.525350 3.871010 2.484948 3.092225 4.084344 4.247765 0.000000 5.054536 3.911949 4.115411 5.980898 3.524580 2.181219 3.990589 1.107004 3.517128 2.190493 4.793969 5.807944 6.918085 7.512626 5.155452 6.113954 7.399607 8.604961 8.360685 9.443114 6.026543 7.367750 9.334915 7.216409 8.368325 8.307478 4.333349 2.538319 2.498467 4.211401 5.041165 1.772815 0.000000 6.260809 6.116028 4.088452 7.165478 3.524543 3.991875 2.184422 3.520442 1.107160 2.195888 5.454212 6.253053 6.589461 6.421542 7.105326 8.501476 6.238791 6.968047 6.593966 7.286629 8.813169 9.666338 7.108367 10.190539 10.938104 11.176770 4.349938 5.033553 4.225123 2.484828 2.537402 3.874854 4.360378 0.000000 5.137486 4.560363 2.854556 5.520551 2.897726 3.433995 2.201036 2.856155 1.111370 2.181680 4.141018 4.707868 5.099618 5.201955 5.474681 6.871754 5.307069 5.826606 5.971315 6.437183 7.229192 8.034018 6.503720 8.618234 9.305291 9.565824 3.916618 4.252417 4.112326 3.101371 2.529524 2.712362 3.861804 1.770383 0.000000 6.324838 5.092581 4.488338 6.845802 4.013324 3.517278 3.518778 2.194637 2.190480 1.107435 5.622914 6.396686 7.134839 7.476678 6.294999 7.444371 7.499851 8.236034 8.231848 8.906469 7.381021 8.773571 8.905067 8.650657 9.865984 9.815321 5.036614 4.362083 3.853564 3.837710 4.367856 2.520352 2.538758 2.541469 2.489026 0.000000 6.014960 5.680053 4.425512 7.319322 3.404624 2.834512 2.837072 2.182538 2.177070 1.110456 5.580672 6.694601 7.471747 7.616039 6.866250 8.085862 7.302093 8.505593 7.897534 9.020366 8.186651 9.308955 8.738813 9.472182 10.457479 10.535279 4.185267 3.848338 2.671662 2.655726 3.849251 3.103397 2.499197 2.494940 3.090219 1.780690 0.000000 3.221705 3.278811 1.021485 3.555349 2.167408 3.110426 2.603706 3.261718 2.794855 3.587234 2.056510 2.547143 3.042478 3.346089 3.850143 5.345750 3.531391 4.309481 4.554355 5.182223 6.065293 6.294893 5.289246 7.467458 7.657157 8.169705 2.951927 3.445115 4.072221 3.680937 2.666719 2.790333 4.310121 3.707569 2.213584 4.180060 4.462664 0.000000 4.390685 4.538515 4.159248 2.580404 5.613888 6.509456 6.303502 6.800425 6.615494 7.399118 3.531274 2.107278 1.101759 2.176219 3.877034 4.817655 3.463993 2.652113 4.616423 4.048917 5.984075 5.005678 4.860216 7.066874 6.264279 7.188557 5.868153 6.300173 7.512872 7.330122 5.960158 6.014220 7.665090 7.381767 5.812210 7.817092 8.329917 3.892941 0.000000 3.808567 3.218735 4.411074 1.022139 5.756722 6.117675 6.862503 6.387514 7.114141 7.418391 3.360970 2.098098 2.628833 4.058750 2.085538 2.579823 4.904300 4.960908 6.270435 6.318308 3.900370 2.604077 6.884812 4.872907 3.916980 4.881277 6.024483 5.549834 7.143430 7.815373 6.891714 5.529323 6.977586 8.085475 6.418637 7.813584 8.332214 4.439863 2.413900 0.000000 2.692799 5.289063 2.873932 4.241646 3.546535 4.833908 4.313899 5.872397 5.463326 6.367059 2.487864 2.942614 2.807659 2.189161 5.208856 6.497903 1.093974 3.442582 2.167819 3.922053 7.690203 6.795772 3.440079 8.931456 8.176403 9.148806 3.095714 4.775651 5.428049 4.959956 3.862103 5.694032 6.806800 6.192988 5.278903 7.235105 6.886584 3.396052 3.828420 4.720467 0.000000 5.984012 6.493249 5.168512 4.876572 6.441873 7.669882 6.627657 7.936931 6.947374 8.106400 5.028982 4.009402 2.676389 2.181898 6.091011 7.148120 3.440888 1.097483 3.912274 2.173035 8.220106 7.400855 3.438855 9.340338 8.632545 9.525614 6.657824 7.754100 8.568232 7.614609 5.930368 7.281636 8.947640 7.410919 6.136802 8.501088 8.979949 4.698266 2.401711 4.815168 4.352552 0.000000 5.044592 7.627607 4.772348 6.621713 5.012886 6.487780 5.133714 7.532595 6.413516 7.609928 4.847184 5.262459 4.724990 3.452356 7.633536 8.952290 2.169636 3.910537 1.095915 3.437251 10.129564 9.228266 2.179405 11.390001 10.599131 11.605530 4.422453 6.707244 6.816547 5.499121 4.295652 7.544598 8.529504 6.786496 6.388409 8.502299 7.939047 5.096326 5.578018 7.017921 2.485824 5.007955 0.000000 7.356877 8.522976 6.436888 7.057468 7.366547 8.821343 7.205849 9.251673 7.738481 9.135864 6.538640 5.938116 4.661203 3.460128 8.274475 9.447161 3.924713 2.173904 3.438961 1.095787 10.551780 9.691349 2.181078 11.726546 10.963020 11.915233 7.380000 9.085441 9.522593 7.992131 6.239081 8.824130 10.337117 7.936122 7.137221 9.625255 9.829861 6.062156 4.727380 7.092138 5.017664 2.497796 4.346757 0.000000 5.693893 2.565401 5.749370 3.986400 6.518388 5.858366 7.522031 5.305524 7.104117 6.524872 5.344742 5.067034 6.171205 7.530521 2.661622 2.164402 8.165743 8.482402 9.533288 9.806751 1.094956 3.433363 10.285304 2.189054 3.921166 3.449149 7.201211 5.275490 6.779846 8.305359 8.112272 4.399082 5.223676 8.084295 6.556156 6.475193 7.386036 5.686364 6.211538 4.394844 7.746251 8.302793 10.127591 10.575791 0.000000 4.578722 4.014826 5.894067 2.676715 6.999505 7.009388 8.326770 7.371355 8.642209 8.656764 4.679162 3.893460 4.638704 5.963042 2.811723 2.191729 6.554603 6.954019 7.914250 8.250947 3.449279 1.096707 8.682041 3.923007 2.169553 3.436415 7.132020 6.168415 7.923187 9.153157 8.521913 6.596200 7.701182 9.692662 8.084291 9.068787 9.472955 6.154740 4.484369 2.167133 6.126736 6.862672 8.504769 9.055797 4.342258 0.000000 7.004623 8.990124 6.285526 7.749450 6.787762 8.334269 6.562172 9.081567 7.499175 8.916385 6.477679 6.420364 5.426547 3.954256 8.903591 10.201271 3.447284 3.440967 2.183930 2.183191 11.365068 10.462495 1.095624 12.614620 11.811502 12.820843 6.486154 8.662466 8.785316 7.063125 5.520815 8.936627 10.159843 7.643185 7.243597 9.622605 9.365975 6.223782 5.932779 7.974012 4.341943 4.344957 2.514306 2.517308 11.354571 9.744909 0.000000 7.710071 4.954295 8.154728 5.831127 8.928293 8.189813 10.011929 7.698500 9.617911 8.955839 7.558524 7.132315 8.152256 9.592942 4.673554 3.444742 10.291319 10.495030 11.691683 11.872433 2.173832 3.923009 12.427126 1.095362 3.441792 2.180541 9.513033 7.476394 9.027454 10.761805 10.602865 6.866810 7.448659 10.590856 9.074079 8.847887 9.755624 8.143082 7.993998 5.884359 9.852279 10.205822 12.299770 12.599116 2.525324 5.018164 13.515972 0.000000 6.905086 5.819167 8.231516 4.999110 9.262436 9.031146 10.605194 9.227098 10.779963 10.590534 7.077616 6.322671 7.030365 8.384929 4.738949 3.446557 9.034287 9.267956 10.381382 10.587956 3.921819 2.175407 11.102227 3.442227 1.095396 2.179730 9.438072 8.115414 9.898758 11.405697 10.892205 8.426320 9.341312 11.839480 10.207421 10.871585 11.399161 8.449346 6.705698 4.442086 8.607719 9.036984 10.971215 11.316943 5.016229 2.491937 12.160526 4.347854 0.000000 8.188866 6.179886 9.155411 6.204999 10.067956 9.525303 11.321296 9.370599 11.196897 10.725518 8.237735 7.612984 8.487058 9.934937 5.432639 3.931762 10.642990 10.814859 12.042065 12.196031 3.440631 3.441449 12.767359 2.181992 2.179653 1.095617 10.445208 8.657578 10.371167 12.098656 11.781155 8.544468 9.249015 12.229731 10.626417 10.791599 11.529168 9.262618 8.184009 5.896357 10.199541 10.505088 12.651708 12.909130 4.357893 4.338431 13.855577 2.513189 2.510911 0.000000 C22H24N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:23,26,10,19,20,24,25,8,9,17,18,21,22,6,7,13,14,16,5,12,15,11,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s3;s4s11;s12;s13;s2s4;s15;s14;s14;s17;s18;s16;s16;s19s20;s21;s22;s24s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2496572 0.1251828 0.0911829 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= 20910 NPrTT= 106648 LenC2= 17419 LenP2D= 53045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.87D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 289 289 290 291 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1110.72656685738 -1110.46715708423 0.259409773143 -1110.98110843625 -0.513951352020 -1110.97453568508 0.006572751172 -1111.17779022120 -0.203254536116 -1111.24816829617 -0.070378074971 -1111.25032647849 -0.002158182319 -1111.25237501854 -0.002048540053 -1111.25265708224 -0.000282063698 -1111.25266487771 -0.000007795475 -1111.25307062442 -0.000405746707 -1111.25308193349 -0.000011309066 -1111.25307677804 0.000005155448 -1111.25308365115 -0.000006873115 -1111.25308381005 -0.000000158894 -1111.25308381297 -0.000000002918 -1111.25308381338 -0.000000000417 -1111.25308381345 -0.000000000063 -1111.25308381349 -0.000000000049 -1111.25308381 19 1.105557547650e+03 -7.011628112319e+03 2.582384037872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 9.55D+02 1.88D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.06D+02 3.01D+00. 150 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 6.63D-01 9.73D-02. 150 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.50D-04 1.07D-03. 97 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 5.84D-08 2.41D-05. 9 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 8.27D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.58D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 709 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.942 39.847 253.266 2.415 2.776 182.588 686.259 86.898 467.623 13.941 8.431 372.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9957S Sun May 7 11:24:52 2017 -18.74276 -18.72584 -14.04751 -14.01526 -10.01091 -9.99663 -9.95992 -9.93081 -9.92863 -9.92547 -9.92352 -9.92220 -9.92154 -9.91922 -9.91826 -9.91759 -9.90891 -9.90851 -9.90812 -9.90711 -9.90457 -9.89184 -9.89015 -9.88144 -9.87441 -9.87191 -0.95834 -0.93664 -0.86532 -0.83858 -0.79135 -0.78107 -0.73974 -0.72582 -0.70088 -0.68907 -0.67693 -0.67190 -0.65975 -0.65762 -0.60003 -0.58645 -0.56250 -0.55240 -0.54691 -0.54135 -0.54014 -0.52416 -0.52406 -0.49427 -0.48508 -0.46881 -0.46288 -0.44046 -0.42872 -0.41921 -0.41660 -0.41332 -0.40578 -0.39805 -0.38931 -0.38802 -0.38673 -0.38292 -0.37503 -0.36982 -0.36703 -0.36084 -0.34667 -0.33982 -0.33617 -0.33102 -0.32484 -0.32449 -0.32215 -0.32102 -0.31739 -0.31287 -0.30832 -0.30016 -0.29295 -0.28380 -0.26432 -0.25664 -0.25154 -0.24757 -0.24171 -0.23900 -0.22856 -0.21547 -0.20819 -0.19923 -0.18528 -0.08965 -0.06403 -0.05194 -0.03872 -0.02145 -0.00536 0.02281 0.05624 0.06399 0.08735 0.09003 0.09464 0.09973 0.10487 0.11120 0.11648 0.11912 0.12120 0.12233 0.12632 0.12953 0.13192 0.13471 0.13874 0.14251 0.15408 0.15415 0.16029 0.16238 0.16890 0.17530 0.17985 0.18371 0.18940 0.19576 0.19894 0.20115 0.20718 0.20813 0.21576 0.21901 0.22202 0.22310 0.22446 0.22905 0.23640 0.24105 0.24191 0.24553 0.24756 0.25990 0.26102 0.26713 0.27023 0.27852 0.28610 0.29246 0.29333 0.29888 0.30627 0.30993 0.31324 0.31658 0.32296 0.32512 0.33054 0.33552 0.34027 0.34373 0.34639 0.35072 0.35555 0.35908 0.36235 0.36510 0.37069 0.37667 0.37843 0.38173 0.38219 0.38454 0.38784 0.39379 0.39739 0.40157 0.40591 0.40844 0.41215 0.41485 0.42257 0.42662 0.43988 0.44389 0.44599 0.44747 0.45336 0.46143 0.46638 0.47145 0.47800 0.48328 0.49187 0.49457 0.50153 0.51436 0.52456 0.53446 0.54104 0.55082 0.55748 0.56251 0.57182 0.58423 0.59363 0.60905 0.61224 0.61711 0.63133 0.63675 0.63989 0.65047 0.65430 0.67060 0.68509 0.69060 0.70590 0.70812 0.73176 0.74109 0.74985 0.76645 0.76768 0.78400 0.82110 0.84019 0.84059 0.86693 0.88070 0.88604 0.90128 0.90576 0.90937 0.91825 0.92177 0.93447 0.93768 0.94715 0.96226 0.97371 0.97771 0.98556 0.99557 1.01042 1.01556 1.03138 1.04088 1.04560 1.06857 1.07296 1.08299 1.09184 1.10997 1.11775 1.12291 1.13645 1.15448 1.16579 1.17080 1.17313 1.18653 1.19299 1.21501 1.23288 1.25022 1.26974 1.27757 1.29793 1.30815 1.32596 1.34775 1.38149 1.40627 1.44295 1.46431 1.47797 1.50700 1.56989 1.74401 1.82111 22.27579 22.33076 22.46649 22.48615 22.48853 22.54153 22.55021 22.56146 22.57870 22.59166 22.60536 22.62234 22.64253 22.64988 22.66702 22.66762 22.68205 22.68497 22.69976 22.74783 22.76177 22.77690 31.50074 31.53161 41.56954 41.60945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N 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 -0.257566 -0.250333 -0.337577 -0.488755 -0.032168 -0.422666 -0.456168 -0.409659 -0.411765 -0.376200 0.091798 0.349197 -0.501049 0.419033 0.158184 0.256171 -0.350561 -0.397776 -0.249985 -0.246845 -0.347177 -0.367969 -0.246422 -0.224408 -0.231498 -0.225645 0.239679 0.255814 0.186823 0.199324 0.217537 0.241796 0.195573 0.204874 0.184171 0.198283 0.187698 0.318213 0.223872 0.314003 0.270272 0.227711 0.229554 0.226406 0.270665 0.236171 0.229708 0.233567 0.232127 0.233968 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 N C C C C C C C C C C C C C C C C C C C C C C -0.257566 -0.250333 -0.019364 -0.174751 0.207511 0.019971 -0.039307 0.027710 -0.022721 0.009781 0.091798 0.349197 -0.277178 0.419033 0.158184 0.256171 -0.080288 -0.170066 -0.020431 -0.020439 -0.076512 -0.131798 -0.016714 0.009159 0.000630 0.008323 0.00000 1.79351299e-01 -7.96188114e-01 -1.17251562e+00 4.04941646e+02 3.98469430e+01 2.53265812e+02 2.41462572e+00 2.77553911e+00 1.82587998e+02 -9.0001 -6.6283 -1.1628 -0.0004 0.0001 0.0005 18.8493 20.6689 29.5058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4162 20.3281 29.3315 34.9734 40.1800 47.5631 67.6097 76.9577 86.9979 104.5775 122.4745 138.9385 166.9792 183.9085 206.8220 215.1658 255.3128 260.7088 290.1628 302.2227 330.9261 368.0949 382.6115 402.2257 405.9914 407.1884 448.5159 457.1894 468.6681 503.0970 507.7646 543.6205 565.0842 590.5069 612.4480 614.7687 621.7603 630.9723 655.5109 668.5254 690.6215 700.1828 704.5832 754.0840 761.2496 774.0159 787.4317 792.2068 828.0597 832.0698 846.4828 854.0122 857.7537 860.7787 868.0722 892.8641 899.4104 926.2750 927.7585 938.0675 976.0970 978.2381 984.7018 987.1818 989.9845 996.3686 1005.4650 1010.4909 1023.7198 1029.2817 1043.1231 1054.0807 1073.1397 1086.3422 1089.3948 1094.2810 1112.5961 1147.9931 1158.4846 1172.8763 1174.4382 1189.1101 1192.8449 1198.6791 1221.4609 1243.3014 1251.4879 1256.8853 1258.1729 1272.3847 1296.5942 1317.5859 1320.8065 1329.3019 1333.3168 1334.6176 1346.4393 1354.4115 1358.2125 1368.2613 1382.7064 1385.2243 1432.2700 1437.2998 1453.9801 1460.3671 1461.9417 1470.3137 1471.6156 1477.0253 1481.9241 1489.6033 1494.1505 1574.5426 1578.0473 1592.8706 1604.5531 1609.4562 1610.8344 1623.3730 2953.1549 2961.0949 2974.7949 2978.4521 2988.1971 3010.1677 3024.3523 3026.8470 3040.3174 3048.0586 3064.4839 3069.9127 3115.0344 3121.5797 3127.9096 3133.3104 3140.9522 3146.0867 3156.7800 3158.3000 3168.0024 3170.1466 3532.1814 3549.6137 4.6536 4.6608 5.0448 4.5929 3.5264 4.1939 4.8520 5.7407 4.4385 5.2717 4.7057 5.2529 3.5340 5.3739 4.3156 2.7756 5.1167 4.0381 5.3066 2.5465 4.3848 2.3253 2.3346 2.9510 3.8818 3.1528 4.8393 2.8320 2.3456 3.4499 3.5188 3.3268 1.3002 1.3052 5.2007 5.4333 5.2621 3.5141 5.4520 4.1779 4.8913 1.8198 1.5929 3.8043 2.2402 1.5941 3.1703 2.5094 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