Gaussian 09 GINC-KIMIK2033 CBGUSER 000205974 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.21639999999974 0 1 AuxInfo=1/0/N:27,18,17,13,14,11,12,19,23,25,15,10,16,21,26,24,22,20,9,7,6,8,2,4,5,3,1/E:(4,5)(6,7)(24,25)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1/rA:53OO1OO1O1NNNNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s7;s6;s6;s10s11;s10s12;s6;s1s15;s16;s17;s1s18;s2s7;s20;s3s21;s21;s8s23;s22;s9s24s25;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s7;s23;s25;s9;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8734.inp" -scrdir="/scratch/" chk=000205974.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205974 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 23 23 24 25 25 27 27 27 16 19 20 22 27 8 8 11 12 15 10 20 46 24 26 49 50 13 14 28 13 29 30 14 31 32 33 34 35 36 16 37 38 17 39 18 40 41 19 42 43 44 45 21 22 23 25 24 47 26 26 48 51 52 53 1.4942 1.482 1.2739 1.3892 1.4752 1.2956 1.3146 1.4841 1.4834 1.4845 1.4801 1.3853 1.0221 1.4492 1.3729 1.0267 1.0171 1.551 1.5498 1.1041 1.5428 1.1247 1.1041 1.5431 1.1051 1.1252 1.1064 1.1059 1.1061 1.1058 1.5439 1.1168 1.1064 1.5507 1.107 1.5528 1.1029 1.1053 1.5409 1.1035 1.1053 1.1029 1.1106 1.5087 1.4511 1.4054 1.4083 1.4135 1.0941 1.4444 1.4203 1.0945 1.0998 1.1061 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 22 11 11 12 10 10 20 4 4 5 26 26 49 7 7 7 13 13 14 6 6 6 13 13 29 6 6 6 14 14 31 10 10 10 11 11 33 10 10 10 12 12 35 6 6 6 16 16 37 1 1 1 15 15 17 16 16 16 18 18 40 17 17 17 19 19 42 1 1 1 18 18 44 2 2 7 20 20 22 3 3 21 21 21 24 8 8 23 22 22 26 9 9 24 3 3 3 51 51 52 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 27 12 15 15 20 46 46 5 24 24 49 50 50 13 14 28 14 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 16 37 38 37 38 38 15 17 39 17 39 39 18 40 41 40 41 41 19 42 43 42 43 43 18 44 45 44 45 45 7 21 21 22 23 23 21 25 25 24 47 47 23 26 26 26 48 48 24 25 25 51 52 53 52 53 53 108.2718 123.7618 110.9586 112.9142 112.9585 122.7004 118.587 118.7097 121.7258 119.3446 118.9286 117.4425 120.3429 122.2061 111.5773 111.0116 105.0509 109.4044 109.4897 110.2311 111.0215 110.7965 109.1166 109.9921 109.3856 106.4083 110.9447 108.6236 111.4421 109.4324 109.979 106.2854 111.9403 108.3353 109.7918 108.5557 110.1917 107.9145 112.0123 108.1441 110.0169 108.3781 110.1504 108.0207 112.557 112.4596 108.5365 108.2377 108.0364 106.7659 106.6393 106.5311 107.4575 113.8981 110.4506 111.4651 103.7698 110.6807 110.5537 113.6586 110.0816 108.0755 101.9008 112.753 110.7532 112.7102 110.3283 108.3215 105.2457 107.0481 109.7516 114.3798 110.9322 109.2813 122.3757 122.6642 114.8935 125.2718 117.1076 116.9882 127.8728 112.1877 119.9304 123.113 120.3302 116.4672 117.4019 122.3845 120.1989 123.0927 117.1332 119.7493 122.5944 120.7939 116.6033 110.2426 110.9581 104.2209 109.8443 111.5283 109.9426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 16 16 16 27 27 22 22 22 12 12 12 15 15 15 11 11 11 15 15 15 11 11 11 12 12 12 20 20 20 46 46 46 10 10 46 46 4 4 5 5 49 49 50 50 7 7 7 14 14 14 28 28 28 7 7 7 13 13 13 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 6 37 37 37 38 38 38 1 1 1 15 15 15 39 39 39 16 16 16 40 40 40 41 41 41 17 17 17 42 42 42 43 43 43 2 2 7 7 20 20 23 23 20 20 22 22 3 3 21 21 21 21 47 47 8 8 23 23 22 22 48 48 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 16 16 16 19 19 19 22 22 27 27 27 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 10 10 10 10 10 10 20 20 20 20 24 24 24 24 26 26 26 26 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 15 17 39 18 44 45 21 25 51 52 53 13 29 30 13 29 30 14 31 32 14 31 32 16 37 38 16 37 38 13 14 28 13 14 28 2 21 2 21 23 26 23 26 24 25 24 25 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 10 33 34 10 33 34 10 33 34 10 35 36 10 35 36 10 35 36 1 17 39 1 17 39 1 17 39 18 40 41 18 40 41 18 40 41 19 42 43 19 42 43 19 42 43 1 44 45 1 44 45 1 44 45 22 23 22 23 3 25 3 25 24 47 24 47 26 48 26 48 8 26 8 26 9 25 9 25 9 24 9 24 -125.0218 -3.0333 116.5364 25.4151 147.4936 -94.0114 17.1875 -161.6994 -81.8188 40.0985 158.3835 59.6761 -62.8543 -179.6906 -172.3432 65.1264 -51.7098 -59.6572 -179.9821 63.2566 172.3861 52.0612 -64.7001 78.4882 -44.0875 -161.9809 -154.5837 82.8406 -35.0527 -111.3173 126.3648 7.2289 69.3096 -53.0083 -172.1442 5.4352 -171.6689 -175.1924 7.7035 -1.7423 179.6489 178.6214 0.0126 0.3833 179.288 179.3492 -1.7462 -71.7241 168.6118 50.9889 51.5127 -68.1515 174.2256 172.4154 52.7512 -64.8717 71.9943 -168.6419 -50.876 -51.5768 67.787 -174.4471 -172.028 -52.6642 65.1017 -56.1693 63.3654 -178.6547 66.8258 -173.6395 -55.6596 -176.6435 -57.1088 60.8711 56.2515 -62.9747 179.0461 176.0949 56.8687 -61.1105 -67.5034 173.2704 55.2912 -172.8675 69.9232 -56.4047 -47.9475 -165.1569 68.5153 67.3116 -49.8978 -176.2257 -20.1702 -142.4547 97.8277 97.1018 -25.1828 -144.9003 -137.104 100.6115 -19.1061 34.5587 155.6385 -82.7976 154.8462 -84.0739 37.4899 -83.7657 37.3141 158.878 -37.1429 -154.3452 81.4951 -158.2524 84.5452 -39.6145 80.5191 -36.6833 -160.8429 42.0959 -128.4802 -140.8093 48.6146 13.2267 -167.9626 -176.1871 2.6235 169.9472 -6.4875 -1.4249 -177.8597 177.6212 -0.5584 -1.3649 -179.5444 -179.7404 -1.0998 -3.1778 175.4628 -0.1163 -179.064 -178.6872 2.3651 179.8804 -1.1517 -1.9856 176.9822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 318 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 53 53 53 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= 117048 LenC2= 17622 LenP2D= 53225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.54D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00173 0.00299 0.00377 0.00437 0.00481 0.00583 0.00766 0.00775 0.00831 0.01072 0.01152 0.01482 0.01530 0.01596 0.01706 0.01834 0.01863 0.01900 0.01920 0.01971 0.02030 0.02130 0.02286 0.02397 0.02700 0.02898 0.03202 0.03570 0.03984 0.04126 0.04286 0.04370 0.04558 0.04612 0.04722 0.04816 0.04950 0.05066 0.05167 0.05350 0.05394 0.05477 0.05537 0.05643 0.05821 0.06266 0.06592 0.06647 0.06868 0.07344 0.07517 0.07688 0.08104 0.08210 0.08445 0.09005 0.09124 0.09312 0.09406 0.09647 0.09853 0.10196 0.10614 0.10913 0.11248 0.12249 0.12728 0.13763 0.14936 0.15200 0.15677 0.15951 0.15978 0.15999 0.16014 0.16093 0.16134 0.16642 0.17323 0.18322 0.18971 0.20299 0.21491 0.22283 0.22793 0.23153 0.23747 0.24229 0.24813 0.24856 0.25007 0.25063 0.25299 0.26422 0.26651 0.26864 0.26910 0.27047 0.27230 0.28131 0.28735 0.28925 0.30164 0.30901 0.31084 0.31591 0.31893 0.32323 0.32653 0.32802 0.32853 0.32989 0.33017 0.33024 0.33042 0.33061 0.33076 0.33110 0.33133 0.33209 0.33225 0.33294 0.33347 0.33394 0.33458 0.33616 0.33631 0.33827 0.34254 0.34307 0.34517 0.34846 0.34897 0.35695 0.36889 0.38716 0.39415 0.40632 0.43236 0.43545 0.43907 0.44798 0.45037 0.45906 0.47636 0.50590 0.51410 0.62187 0.68385 0.72906 0.82555 0.94039 RFO step: Lambda=-4.39618118D-08. 1 2 3 0.00181271 0.00000112 0.00000000 0.00000051 0.00000003 0.00000003 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 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 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 2.82332 2.80353 2.40936 2.61935 2.78695 2.44793 2.48482 2.80985 2.80150 2.80592 2.80015 2.61317 1.93123 2.73923 2.59441 1.94023 1.92218 2.93207 2.92208 2.08804 2.91023 2.12233 2.08649 2.91820 2.08851 2.12868 2.09072 2.08821 2.08861 2.09103 2.91894 2.11004 2.09127 2.92764 2.09092 2.93242 2.08421 2.08888 2.91245 2.08509 2.08876 2.08475 2.09795 2.84999 2.73429 2.65569 2.66025 2.67241 2.06745 2.73226 2.68455 2.06820 2.07973 2.09085 2.07940 1.89371 2.14732 1.93859 1.96508 1.97030 2.13175 2.07156 2.07927 2.12369 2.08247 2.07701 2.05002 2.10032 2.13268 1.94725 1.92202 1.85411 1.91187 1.89915 1.92880 1.93996 1.93118 1.90180 1.91194 1.91333 1.86401 1.93683 1.89625 1.94495 1.90904 1.92120 1.85330 1.94475 1.89246 1.91031 1.90344 1.92974 1.88165 1.95603 1.88458 1.92654 1.89005 1.92124 1.88322 1.96145 1.96048 1.89593 1.88879 1.88934 1.86415 1.86865 1.85576 1.87342 1.98497 1.92550 1.94894 1.80560 1.93471 1.92818 1.98710 1.91983 1.88792 1.77834 1.96827 1.93290 1.96646 1.92701 1.88986 1.84112 1.87074 1.91144 1.99350 1.93735 1.90639 2.12810 2.14573 2.00818 2.17963 2.05139 2.04320 2.22110 1.96583 2.09607 2.14739 2.09927 2.03512 2.04849 2.13747 2.09703 2.14655 2.04524 2.09100 2.14147 2.10659 2.03499 1.92459 1.93558 1.81844 1.91645 1.94856 1.91862 -2.10734 0.02040 2.10844 0.38547 2.51638 -1.70063 0.26668 -2.85419 -1.37998 0.74666 2.81002 1.04160 -1.08681 -3.13122 -3.01245 1.14233 -0.90208 -1.02826 -3.12775 1.11947 3.02862 0.92913 -1.10683 1.38681 -0.74811 -2.80630 -2.68407 1.46420 -0.59400 -1.47110 2.68514 0.59609 1.63282 -0.49413 -2.58318 0.06439 -3.02665 -3.03937 0.15278 -0.03189 3.13110 3.11662 -0.00358 0.00719 3.13084 3.12999 -0.02954 -1.22166 2.96652 0.91816 0.91113 -1.18387 3.05095 3.02146 0.92646 -1.12190 1.24150 -2.96149 -0.90672 -0.90630 1.17390 -3.05452 -2.99857 -0.91837 1.13640 -0.98817 1.10034 -3.11679 1.15139 -3.04329 -0.97723 -3.09175 -1.00324 1.06282 0.97355 -1.10342 3.12476 3.06543 0.98846 -1.06655 -1.18781 3.01840 0.96340 -2.97038 1.26830 -0.93713 -0.79540 -2.83990 1.23786 1.21890 -0.82561 -3.03103 -0.41167 -2.54821 1.64240 1.64031 -0.49623 -2.58880 -2.44983 1.69681 -0.39576 0.62830 2.74078 -1.42146 2.72955 -1.44116 0.67979 -1.43160 0.68088 2.80183 -0.62908 -2.67882 1.43979 -2.74282 1.49063 -0.67394 1.42491 -0.62483 -2.78940 0.75280 -2.24065 -2.43992 0.84981 0.21266 -2.95104 -3.07644 0.04304 2.98172 -0.10091 -0.02348 -3.10611 3.10046 -0.01077 -0.02207 -3.13330 -3.13872 -0.01800 -0.05408 3.06664 -0.00024 -3.12458 -3.11986 0.03899 3.13916 -0.01932 -0.03356 3.09115 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 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0.00002 0.00002 0.00001 0.00006 0.00004 -0.00005 0.00001 -0.00007 0.00009 0.00001 -0.00009 0.00008 0.00001 -0.00001 0.00007 -0.00007 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00008 0.00001 0.00001 0.00008 -0.00002 0.00000 0.00002 0.00010 0.00001 0.00008 0.00004 0.00008 0.00178 0.00161 -0.00159 -0.00154 -0.00153 0.00011 0.00015 0.00013 0.00035 0.00039 0.00037 -0.00010 -0.00012 -0.00012 -0.00029 -0.00031 -0.00031 0.00039 0.00038 0.00034 0.00053 0.00052 0.00048 -0.00165 -0.00159 -0.00155 -0.00047 -0.00041 -0.00037 0.00040 0.00043 -0.00079 -0.00076 0.00025 0.00022 0.00011 0.00009 0.00003 -0.00002 -0.00013 -0.00018 -0.00005 0.00000 -0.00002 -0.00007 -0.00003 -0.00005 -0.00007 -0.00003 -0.00005 0.00008 0.00004 0.00004 0.00012 0.00009 0.00008 0.00004 0.00001 0.00000 -0.00005 -0.00008 -0.00003 -0.00006 -0.00009 -0.00004 -0.00011 -0.00015 -0.00010 0.00001 0.00002 0.00007 0.00006 0.00007 0.00012 -0.00002 -0.00001 0.00004 0.00048 0.00045 0.00057 0.00056 0.00053 0.00065 0.00056 0.00053 0.00064 -0.00026 -0.00021 -0.00018 -0.00022 -0.00018 -0.00015 -0.00030 -0.00026 -0.00022 0.00028 0.00026 0.00037 0.00025 0.00022 0.00034 0.00020 0.00018 0.00029 -0.00024 -0.00014 -0.00024 -0.00018 -0.00008 -0.00019 -0.00026 -0.00016 -0.00027 -0.00036 -0.00062 -0.00039 -0.00064 -0.00052 -0.00034 -0.00025 -0.00007 0.00022 0.00031 -0.00001 0.00008 0.00023 0.00023 0.00008 0.00008 0.00007 0.00009 -0.00002 0.00001 -0.00011 -0.00006 -0.00014 -0.00009 0.00006 0.00001 0.00005 0.00000 2.82329 2.80350 2.40942 2.61926 2.78702 2.44795 2.48484 2.80978 2.80139 2.80588 2.80016 2.61320 1.93124 2.73922 2.59441 1.94023 1.92218 2.93211 2.92213 2.08805 2.91024 2.12234 2.08648 2.91827 2.08851 2.12868 2.09073 2.08819 2.08861 2.09104 2.91894 2.11002 2.09126 2.92768 2.09093 2.93237 2.08423 2.08889 2.91255 2.08509 2.08876 2.08474 2.09795 2.84998 2.73424 2.65567 2.66025 2.67244 2.06743 2.73227 2.68457 2.06820 2.07974 2.09085 2.07939 1.89369 2.14720 1.93855 1.96515 1.97046 2.13184 2.07151 2.07927 2.12365 2.08253 2.07699 2.05003 2.10029 2.13269 1.94723 1.92202 1.85409 1.91183 1.89925 1.92878 1.93995 1.93120 1.90187 1.91191 1.91332 1.86398 1.93684 1.89629 1.94499 1.90902 1.92116 1.85327 1.94479 1.89244 1.91027 1.90340 1.92976 1.88170 1.95603 1.88458 1.92659 1.89002 1.92123 1.88320 1.96145 1.96057 1.89589 1.88875 1.88932 1.86417 1.86865 1.85575 1.87351 1.98505 1.92546 1.94883 1.80553 1.93472 1.92826 1.98709 1.91990 1.88785 1.77827 1.96825 1.93293 1.96649 1.92695 1.88994 1.84107 1.87068 1.91146 1.99352 1.93736 1.90644 2.12814 2.14568 2.00820 2.17956 2.05148 2.04321 2.22101 1.96591 2.09608 2.14739 2.09933 2.03505 2.04848 2.13747 2.09704 2.14657 2.04523 2.09099 2.14150 2.10659 2.03496 1.92451 1.93559 1.81845 1.91652 1.94854 1.91862 -2.10732 0.02050 2.10845 0.38555 2.51642 -1.70055 0.26845 -2.85258 -1.38157 0.74512 2.80849 1.04171 -1.08667 -3.13109 -3.01209 1.14272 -0.90171 -1.02836 -3.12787 1.11935 3.02832 0.92882 -1.10715 1.38720 -0.74772 -2.80597 -2.68354 1.46472 -0.59353 -1.47275 2.68354 0.59453 1.63235 -0.49454 -2.58355 0.06479 -3.02622 -3.04016 0.15202 -0.03164 3.13133 3.11673 -0.00349 0.00722 3.13082 3.12987 -0.02972 -1.22171 2.96652 0.91814 0.91106 -1.18390 3.05090 3.02139 0.92644 -1.12195 1.24158 -2.96144 -0.90668 -0.90618 1.17398 -3.05443 -2.99853 -0.91836 1.13640 -0.98822 1.10026 -3.11682 1.15133 -3.04338 -0.97727 -3.09186 -1.00339 1.06272 0.97356 -1.10340 3.12483 3.06549 0.98852 -1.06643 -1.18783 3.01839 0.96344 -2.96990 1.26875 -0.93656 -0.79483 -2.83937 1.23851 1.21946 -0.82508 -3.03039 -0.41193 -2.54843 1.64222 1.64008 -0.49641 -2.58895 -2.45013 1.69656 -0.39598 0.62858 2.74104 -1.42109 2.72979 -1.44094 0.68013 -1.43140 0.68105 2.80212 -0.62932 -2.67896 1.43955 -2.74300 1.49055 -0.67413 1.42465 -0.62499 -2.78967 0.75243 -2.24127 -2.44031 0.84917 0.21215 -2.95137 -3.07670 0.04297 2.98194 -0.10060 -0.02349 -3.10603 3.10069 -0.01054 -0.02200 -3.13322 -3.13865 -0.01791 -0.05409 3.06665 -0.00036 -3.12464 -3.12000 0.03890 3.13922 -0.01931 -0.03351 3.09115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.008192 0.001813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.111897e-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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 23 23 24 25 25 27 27 27 16 19 20 22 27 8 8 11 12 15 10 20 46 24 26 49 50 13 14 28 13 29 30 14 31 32 33 34 35 36 16 37 38 17 39 18 40 41 19 42 43 44 45 21 22 23 25 24 47 26 26 48 51 52 53 1.494 1.4836 1.275 1.3861 1.4748 1.2954 1.3149 1.4869 1.4825 1.4848 1.4818 1.3828 1.022 1.4495 1.3729 1.0267 1.0172 1.5516 1.5463 1.1049 1.54 1.1231 1.1041 1.5442 1.1052 1.1265 1.1064 1.105 1.1052 1.1065 1.5446 1.1166 1.1067 1.5492 1.1065 1.5518 1.1029 1.1054 1.5412 1.1034 1.1053 1.1032 1.1102 1.5082 1.4469 1.4053 1.4077 1.4142 1.094 1.4459 1.4206 1.0944 1.1005 1.1064 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 16 22 11 11 12 10 10 20 4 4 5 26 26 49 7 7 7 13 13 14 6 6 6 13 13 29 6 6 6 14 14 31 10 10 10 11 11 33 10 10 10 12 12 35 6 6 6 16 16 37 1 1 1 15 15 17 16 16 16 18 18 40 17 17 17 19 19 42 1 1 1 18 18 44 2 2 7 20 20 22 3 3 21 21 21 24 8 8 23 22 22 26 9 9 24 3 3 3 51 51 52 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 27 12 15 15 20 46 46 5 24 24 49 50 50 13 14 28 14 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 16 37 38 37 38 38 15 17 39 17 39 39 18 40 41 40 41 41 19 42 43 42 43 43 18 44 45 44 45 45 7 21 21 22 23 23 21 25 25 24 47 47 23 26 26 26 48 48 24 25 25 51 52 53 52 53 53 108.5016 123.0325 111.0731 112.591 112.8901 122.1402 118.6916 119.1336 121.6783 119.3168 119.0037 117.4574 120.3397 122.1938 111.5691 110.1235 106.2328 109.5422 108.8132 110.5123 111.1515 110.6483 108.9654 109.5462 109.6258 106.7999 110.972 108.6469 111.4374 109.3799 110.0768 106.1862 111.4261 108.4301 109.4526 109.0591 110.5661 107.8105 112.0722 107.9785 110.3824 108.2921 110.0788 107.9007 112.3828 112.3275 108.6291 108.2196 108.2511 106.8081 107.066 106.3273 107.3393 113.7306 110.3229 111.6658 103.4532 110.8507 110.4767 113.8524 109.9984 108.1696 101.8914 112.7734 110.747 112.67 110.4095 108.281 105.4883 107.1854 109.5176 114.2193 111.0021 109.2279 121.931 122.9414 115.0605 124.8836 117.536 117.0666 127.2597 112.634 120.0958 123.0365 120.2791 116.6037 117.3696 122.468 120.151 122.9884 117.1834 119.8055 122.6972 120.6989 116.5964 110.2709 110.9005 104.1889 109.8043 111.6445 109.9288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 16 16 16 27 27 22 22 22 12 12 12 15 15 15 11 11 11 15 15 15 11 11 11 12 12 12 20 20 20 46 46 46 10 10 46 46 4 4 5 5 49 49 50 50 7 7 7 14 14 14 28 28 28 7 7 7 13 13 13 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 6 37 37 37 38 38 38 1 1 1 15 15 15 39 39 39 16 16 16 40 40 40 41 41 41 17 17 17 42 42 42 43 43 43 2 2 7 7 20 20 23 23 20 20 22 22 3 3 21 21 21 21 47 47 8 8 23 23 22 22 48 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 16 16 16 19 19 19 22 22 27 27 27 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 10 10 10 10 10 10 20 20 20 20 24 24 24 24 26 26 26 26 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 15 17 39 18 44 45 21 25 51 52 53 13 29 30 13 29 30 14 31 32 14 31 32 16 37 38 16 37 38 13 14 28 13 14 28 2 21 2 21 23 26 23 26 24 25 24 25 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 10 33 34 10 33 34 10 33 34 10 35 36 10 35 36 10 35 36 1 17 39 1 17 39 1 17 39 18 40 41 18 40 41 18 40 41 19 42 43 19 42 43 19 42 43 1 44 45 1 44 45 1 44 45 22 23 22 23 3 25 3 25 24 47 24 47 26 48 26 48 8 26 8 26 9 25 9 25 9 24 9 -120.7416 1.1688 120.8045 22.0859 144.1781 -97.4392 15.2794 -163.5332 -79.0669 42.7803 161.0024 59.679 -62.2698 -179.4057 -172.6005 65.4507 -51.6853 -58.9152 -179.207 64.1411 173.5269 53.2351 -63.4168 79.4584 -42.8633 -160.7893 -153.7861 83.8922 -34.0338 -84.2879 153.8471 34.1533 93.5535 -28.3115 -148.0053 3.6893 -173.4141 -174.1429 8.7537 -1.8269 179.3989 178.5692 -0.2049 0.4119 179.3837 179.3354 -1.6927 -69.9961 169.9693 52.6067 52.2039 -67.8306 174.8067 173.1171 53.0825 -64.2801 71.1328 -169.6808 -51.9511 -51.9271 67.2594 -175.0109 -171.8052 -52.6187 65.1109 -56.6178 63.0448 -178.5787 65.9697 -174.3677 -55.9912 -177.144 -57.4814 60.8951 55.7805 -63.2214 179.0356 175.6362 56.6343 -61.1087 -68.0565 172.9417 55.1986 -170.1904 72.668 -53.6934 -45.5729 -162.7144 70.9241 69.8378 -47.3038 -173.6652 -23.5872 -146.0017 94.1028 93.9826 -28.432 -148.3274 -140.3651 97.2203 -22.6751 35.9989 157.0351 -81.4434 156.3914 -82.5723 38.9492 -82.0248 39.0114 160.5329 -36.0437 -153.4849 82.4942 -157.1518 85.407 -38.614 81.6413 -35.7999 -159.8208 43.132 -128.38 -139.7973 48.6907 12.1847 -169.082 -176.2672 2.4662 170.8397 -5.7818 -1.3455 -177.967 177.6432 -0.6172 -1.2646 -179.525 -179.8353 -1.0314 -3.0983 175.7056 -0.0139 -179.0252 -178.7549 2.2338 179.8607 -1.1069 -1.9228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.21639999999974 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.8083 3.0775 -2.3561 4.2769 -129.3852 -179.3547 -165.8281 -3.4274 24.9529 -6.4747 28.8041 -21.1653 -7.6388 -3.4274 24.9529 -6.4747 -101.0294 94.2311 37.9345 60.7921 -11.4682 -29.0505 -45.9249 11.9461 -40.8641 -23.6680 -14153.0038 -3526.0966 -1155.3420 187.8344 843.6942 -225.3860 22.7205 290.4631 8.9653 -3612.9447 -3214.1025 -747.7167 6.0065 215.9726 80.6082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.21639999999974 AuxInfo=1/0/N:27,18,17,13,14,11,12,19,23,25,15,10,16,21,26,24,22,20,9,7,6,8,2,4,5,3,1/E:(4,5)(6,7)(24,25)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1/rA:53OO1OO1O1NNNNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s7;s6;s6;s10s11;s10s12;s6;s1s15;s16;s17;s1s18;s2s7;s20;s3s21;s21;s8s23;s22;s9s24s25;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s7;s23;s25;s9;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3201178 0.0692456 0.0641138 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= 303 303 303 303 303 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 117048 LenC2= 17668 LenP2D= 53451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.50D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 302 303 303 303 303 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1294.33142053242 -1294.41534822938 -0.083927696959 -1292.06186189136 2.353486338026 -1294.64574244547 -2.583880554111 -1294.63323063174 0.012511813726 -1294.80784263982 -0.174612008076 -1294.85877355136 -0.050930911543 -1294.91915338908 -0.060379837723 -1294.92207937020 -0.002925981119 -1294.92419280523 -0.002113435029 -1294.92475928012 -0.000566474891 -1294.92479202523 -0.000032745103 -1294.92482149917 -0.000029473949 -1294.92483715567 -0.000015656497 -1294.92497811428 -0.000140958612 -1294.92498690700 -0.000008792722 -1294.92498208067 0.000004826330 -1294.92498772643 -0.000005645752 -1294.92498817692 -0.000000450495 -1294.92498823219 -0.000000055270 -1294.92498823473 -0.000000002534 -1294.92498823495 -0.000000000227 -1294.92498823494 0.000000000018 -1294.92498823496 -0.000000000021 -1294.92498823 24 1.288830105078e+03 -7.949754805914e+03 2.902830707006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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. 7.11424420e-01 1.21076569e+00 -9.26952906e-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 8 8 8 8 8 7 7 7 7 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 0.000118679 0.000180440 -0.000140216 -0.000897213 0.001249599 -0.001279702 0.000192302 -0.001111006 0.000781346 -0.000121972 0.000033378 -0.000055338 0.000225574 -0.000761591 0.000308547 0.000020280 0.000005835 -0.000012161 0.000367958 -0.000360707 -0.000161134 0.000275369 0.000222625 0.000041897 -0.000340417 0.000661091 -0.000322149 -0.000050554 0.000020834 -0.000022284 -0.000026893 0.000026225 -0.000019316 -0.000018175 -0.000003153 0.000004629 -0.000010676 0.000017415 -0.000038712 0.000026604 -0.000014436 -0.000013215 0.000030042 -0.000048406 0.000022257 -0.000029253 -0.000055412 0.000049126 -0.000037375 -0.000034880 0.000033842 -0.000030584 -0.000008591 0.000025836 -0.000011816 -0.000031510 0.000067910 -0.000387876 0.001421326 -0.001051879 -0.001557552 0.001025208 -0.001077767 0.001026704 0.000162599 0.000020080 -0.000125049 0.000138473 -0.000041555 0.000153707 -0.000506141 0.000189150 0.000307291 0.000291571 0.000014706 -0.000659345 -0.000340801 -0.000173967 0.000896861 -0.002287962 0.001280337 -0.000010848 -0.000003455 -0.000006757 0.000007754 -0.000002487 0.000027800 0.000002887 0.000002730 -0.000011391 0.000001818 0.000002764 0.000003941 0.000016656 0.000010789 0.000032870 0.000003585 -0.000003668 -0.000001926 0.000000037 -0.000025943 0.000029406 -0.000001422 0.000002659 0.000000663 -0.000005186 -0.000003925 -0.000001085 0.000009885 -0.000009433 0.000003082 -0.000006527 -0.000000852 0.000015099 -0.000093013 0.000009861 0.000051785 0.000014247 0.000104685 -0.000003093 0.000052353 -0.000044767 -0.000078735 -0.000011991 0.000019510 0.000032400 0.000011629 -0.000013181 -0.000017426 -0.000026268 -0.000013176 0.000033472 0.000022689 -0.000031778 -0.000008168 0.000064455 0.000042554 0.000018002 -0.000006465 0.000072583 0.000007525 0.000075009 0.000044237 -0.000012759 0.000083502 -0.000107238 0.000065145 -0.000056891 0.000133616 -0.000064629 0.000417936 -0.000062981 0.001066123 0.000050428 -0.000061872 0.000099288 0.000047120 0.000046743 0.000289101 0.002287962 0.000413012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1294.92586027892 -1294.92587494074 -0.000014661824 -1294.92587348443 0.000001456314 -1294.92587508583 -0.000001601401 -1294.92587509339 -0.000000007560 -1294.92587513306 -0.000000039673 -1294.92587513602 -0.000000002962 -1294.92587513615 -0.000000000130 -1294.92587513613 0.000000000026 -1294.92587514 9 1.288849173334e+03 -7.962860981137e+03 2.909319982713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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 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0.075827 0.083114 0.083378 0.086680 0.093182 0.098034 0.100563 0.105716 0.111847 0.115782 0.119764 0.121617 0.123899 0.126965 0.135590 0.136800 0.147217 0.149988 0.154507 0.156361 0.157425 0.159002 0.164896 0.168789 0.171181 0.175804 0.178471 0.180947 0.188884 0.192390 0.194074 0.198370 0.204048 0.208757 0.214195 0.214763 0.220014 0.221001 0.224689 0.230191 0.233131 0.235829 0.239169 0.247899 0.254471 0.259196 0.265553 0.266540 0.267809 0.276477 0.279081 0.285658 0.290656 0.299593 0.307365 0.312566 0.316583 0.317036 0.327141 0.329008 0.331796 0.337114 0.340754 0.347194 0.349710 0.353893 0.358041 0.362938 0.368468 0.372054 0.384356 0.386382 0.391740 0.393945 0.398462 0.402662 0.407094 0.411207 0.418244 0.426608 0.432958 0.434067 0.441310 0.446988 0.451767 0.453624 0.470960 0.474654 0.476236 0.480668 0.493387 0.495815 0.497450 0.507830 0.514958 0.528812 0.533063 0.547111 0.558299 0.576851 0.581717 0.586229 0.589985 0.599000 0.621139 0.626371 0.638457 0.653600 0.667752 0.678462 0.693148 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22.045600 22.049171 15.956336 15.956413 15.956665 15.953402 15.957877 15.959606 15.959465 15.952851 15.959597 15.953176 15.958346 15.958026 15.952875 15.957055 15.956466 15.957692 15.956486 15.957137 2.466665 2.544776 2.443443 2.777311 2.360819 1.889441 1.880664 1.918150 1.712545 1.884240 1.561588 1.622993 1.649118 1.435361 1.581951 1.781511 1.683422 1.864811 1.657345 1.476704 1.431294 1.549260 1.681379 1.448233 1.480396 1.476490 1.407741 1.659643 2.016197 1.698658 1.646395 1.208689 1.926026 1.116000 1.146896 1.428617 1.572193 1.257723 1.451737 1.664661 1.241949 1.248634 1.270387 1.281238 1.515882 1.239005 1.207104 1.625252 1.450274 1.635082 1.390135 1.368153 1.600827 1.345145 1.339688 1.460781 1.215060 1.305127 1.403965 1.401800 1.493994 1.438787 1.605448 1.602969 2.152216 2.431755 2.386677 2.488309 2.078592 1.953003 2.031836 1.864206 2.198469 1.699477 2.462846 1.859694 1.849674 2.055097 2.014920 1.390903 1.723698 1.613419 2.557716 1.235078 1.193574 1.522816 1.573440 1.735948 1.287325 1.398233 1.710792 1.132612 1.439552 1.340384 1.707837 1.377297 1.309053 1.404771 1.389142 1.561371 1.722284 1.579756 1.606704 1.446732 1.926688 1.382595 1.480968 1.346907 1.823012 1.398079 1.426910 1.362083 1.749473 1.399065 1.213343 1.629662 1.422300 1.947115 1.374569 1.367576 1.548259 1.550428 1.554684 1.443450 1.669560 1.758103 1.562297 1.920050 1.651822 1.680940 1.430162 1.715225 1.423893 1.610518 1.543408 1.609938 1.666650 1.608033 1.731943 1.784842 1.759796 1.407321 1.823839 1.639730 1.779104 1.819529 1.941613 1.918617 2.134261 2.107673 2.292633 1.905400 1.990984 1.630320 1.938174 2.010579 2.242218 2.007824 1.992301 2.397579 1.707324 2.309787 2.318903 2.229289 2.268373 2.028260 2.408409 2.261061 2.024090 2.218847 2.249345 2.115986 1.973804 2.433836 2.169295 2.244976 2.146280 1.898592 2.092916 1.994281 2.050274 2.043750 2.503535 2.091502 2.058669 2.629834 2.895192 2.483269 2.259377 2.180520 2.170104 2.444236 2.172048 2.507473 2.228784 2.407772 2.196723 2.340785 2.466255 2.245633 2.632650 2.563105 2.640680 2.521910 2.606853 2.703599 2.718150 2.699851 2.674002 2.711453 2.665978 2.800042 2.926883 2.720329 2.790056 2.827587 2.822408 2.799490 2.758503 2.808717 2.819201 2.965553 2.871942 2.908771 2.781492 2.960800 2.897204 3.016194 2.848986 2.878561 2.953947 2.816543 2.799039 2.605027 2.754327 2.659107 2.914002 2.983347 2.698529 2.846123 2.680920 2.739995 2.832408 2.767455 2.758809 2.747974 2.719946 2.860633 2.779105 2.770123 2.995619 2.781344 2.765062 2.855200 2.983172 2.985580 3.211015 3.934276 2.800519 3.511084 2.934767 3.695100 4.873096 4.078106 5.223237 5.364115 5.157551 5.371777 57.412654 57.411582 57.410364 57.399444 57.405839 57.414278 57.401965 57.410091 57.400355 57.406880 57.396680 57.388955 57.378621 57.371546 57.391753 57.389331 57.398079 57.383700 80.065866 80.071529 80.072847 80.073264 105.851570 105.841466 105.844732 105.838832 105.843030 1.288849173334D+03 PT39174.400S 2017-12-12T01:06:00.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13243 0.85933 0.94837 0.91410 1.01494 1.18495 1.19530 0.24326 0.37012 0.41166 1.13251 0.85919 0.96967 0.87393 1.30154 1.03156 1.04525 0.45310 0.25851 0.35271 1.13229 0.85942 0.94255 0.89460 1.16053 1.01720 1.25964 0.34615 0.20485 0.43946 1.13274 0.85885 0.98850 0.93090 0.97077 1.29289 1.02794 0.25795 0.42314 0.34503 1.13272 0.85892 0.98146 0.94071 1.00757 1.16922 1.12253 0.27382 0.37687 0.41167 1.15939 0.83089 0.82824 0.75902 1.01838 0.98972 1.00385 0.17753 0.15247 0.15192 1.15918 0.83112 0.82346 0.72597 0.96442 1.04321 1.09873 0.11485 0.26835 0.36281 1.15964 0.83050 0.89001 0.65127 0.94350 0.99574 0.97310 0.08401 0.18080 0.26857 1.15907 0.83130 0.81986 0.76472 0.98475 1.02963 1.13246 0.22717 0.25525 0.45849 1.17435 0.81414 0.73013 0.57858 0.80541 0.90541 0.88050 0.02208 0.09329 0.07834 1.17433 0.81419 0.73006 0.63202 0.89677 0.86284 0.87052 0.17881 0.10482 0.12327 1.17435 0.81420 0.73135 0.62846 0.87045 0.88618 0.86925 0.16766 0.13237 0.12501 1.17428 0.81416 0.72384 0.63758 0.89824 0.88249 0.88421 0.11903 0.14448 0.13217 1.17427 0.81416 0.72279 0.64311 0.91122 0.87278 0.88337 0.13773 0.10376 0.14941 1.17435 0.81411 0.73646 0.62501 0.86179 0.85818 0.91049 0.08260 0.12859 0.19038 1.17451 0.81398 0.74685 0.55227 0.86225 0.83429 0.82859 0.00364 0.11593 0.10040 1.17430 0.81422 0.72681 0.63146 0.87563 0.88710 0.90080 0.12487 0.12636 0.20058 1.17430 0.81427 0.72809 0.61383 0.90533 0.88391 0.87235 0.23487 0.14247 0.09597 1.17446 0.81421 0.74802 0.60058 0.75078 0.95366 0.86824 0.07204 0.21521 0.09986 1.17450 0.81397 0.78494 0.27263 0.87316 0.84228 0.78196 0.07652 0.07490 0.15411 1.17426 0.81392 0.74028 0.46657 0.88366 0.90000 0.84642 -0.03033 -0.14476 0.11341 1.17451 0.81380 0.77638 0.36044 0.92521 0.77354 0.80788 0.04622 -0.01223 0.15046 1.17436 0.81390 0.75096 0.60660 0.90703 0.91156 0.80064 0.23030 0.11542 0.21687 1.17423 0.81397 0.75115 0.36727 0.92924 0.78697 0.90041 -0.06498 -0.04618 0.16250 1.17423 0.81410 0.73862 0.57325 0.91120 0.88785 0.86422 0.25136 0.09826 0.24774 1.17442 0.81398 0.77021 0.31470 0.84788 0.91673 0.79674 -0.07662 -0.05145 0.09394 1.17437 0.81429 0.75120 0.69625 0.80694 0.83828 0.98483 0.11221 0.13751 0.20433 0.51170 0.21621 0.51058 0.31718 0.51825 0.26136 0.51669 0.25414 0.51130 0.32248 0.51102 0.27651 0.51223 0.27884 0.51094 0.27693 0.51153 0.27332 0.51075 0.27437 0.51515 0.27462 0.52181 0.26102 0.51057 0.24470 0.51511 0.26996 0.51250 0.25824 0.51400 0.26424 0.51673 0.25982 0.51563 0.29308 0.49448 0.19129 0.50615 0.19345 0.50879 0.23650 0.46626 0.16736 0.49348 0.19165 0.50646 0.20934 0.51253 0.27202 0.51321 0.25297 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 O O O O O N N N N 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 -0.274449 -0.277983 -0.256687 -0.228723 -0.275472 -0.071420 -0.392100 0.022867 -0.662708 -0.082237 -0.387642 -0.399284 -0.410485 -0.412617 -0.381968 -0.032693 -0.462143 -0.465391 -0.297073 0.151026 0.236569 0.183817 -0.527626 0.225430 -0.560821 0.399470 -0.520205 0.272091 0.172234 0.220382 0.229166 0.166223 0.212467 0.208928 0.212132 0.215154 0.214880 0.210229 0.217168 0.244729 0.214930 0.229268 0.221754 0.223449 0.191296 0.314229 0.300398 0.254716 0.366382 0.314868 0.284205 0.215451 0.233818 0.00000 -14.20082 -14.03425 -14.03057 -13.99859 -10.01276 -9.99975 -9.99268 -9.96962 -9.95213 -9.94802 -9.94556 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0.15636 0.15743 0.15900 0.16490 0.16879 0.17118 0.17580 0.17847 0.18095 0.18888 0.19239 0.19407 0.19837 0.20405 0.20876 0.21419 0.21476 0.22001 0.22100 0.22469 0.23019 0.23313 0.23583 0.23917 0.24790 0.25447 0.25920 0.26555 0.26654 0.26781 0.27648 0.27908 0.28566 0.29066 0.29959 0.30736 0.31257 0.31658 0.31704 0.32714 0.32901 0.33180 0.33711 0.34075 0.34719 0.34971 0.35389 0.35804 0.36294 0.36847 0.37205 0.38436 0.38638 0.39174 0.39394 0.39846 0.40266 0.40709 0.41121 0.41824 0.42661 0.43296 0.43407 0.44131 0.44699 0.45177 0.45362 0.47096 0.47465 0.47624 0.48067 0.49339 0.49581 0.49745 0.50783 0.51496 0.52881 0.53306 0.54711 0.55830 0.57685 0.58172 0.58623 0.58998 0.59900 0.62114 0.62637 0.63846 0.65360 0.66775 0.67846 0.69315 0.69770 0.72358 0.73515 0.75014 0.76627 0.78317 0.79275 0.80081 0.81583 0.81765 0.82047 0.83108 0.84272 0.86606 0.87886 0.88260 0.88753 0.88908 0.90440 0.91816 0.91942 0.92805 0.93586 0.94507 0.95254 0.95610 0.96428 0.97800 0.98030 0.99813 1.00009 1.01877 1.02987 1.03751 1.04894 1.05577 1.06350 1.07874 1.08490 1.09338 1.10271 1.10459 1.11211 1.12230 1.12434 1.14812 1.15299 1.16068 1.16942 1.17256 1.18379 1.19378 1.20616 1.21812 1.23525 1.25344 1.27737 1.28902 1.32998 1.36420 1.37713 1.38200 1.39426 1.39615 1.44025 1.47862 1.49876 1.57325 1.59264 1.73768 1.74797 1.77034 1.77439 22.26785 22.44840 22.48478 22.49551 22.52999 22.54451 22.55561 22.58527 22.58913 22.59774 22.60412 22.64458 22.66017 22.66317 22.66584 22.67640 22.69087 22.76157 31.35888 31.47673 31.49588 31.54382 41.46394 41.54065 41.55513 41.56486 41.57812 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81108 -18.78835 -18.78638 -18.75299 -18.74056 -14.20082 -14.03425 -14.03057 -13.99859 -10.01276 -9.99975 -9.99268 -9.96962 -9.95213 -9.94802 -9.94556 -9.93999 -9.93918 -9.93917 -9.93330 -9.92663 -9.92140 -9.92013 -9.90863 -9.90394 -9.90082 -9.89964 -1.09302 -0.98722 -0.95305 -0.93696 -0.92499 -0.87306 -0.86060 -0.84468 -0.80132 -0.74708 -0.73430 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13243 0.85933 0.94830 0.91345 1.01670 1.23495 1.14358 0.24660 0.39545 0.38408 1.13251 0.85919 0.96885 0.87740 1.29041 1.02515 1.06337 0.44740 0.22771 0.38811 1.13229 0.85941 0.94305 0.89436 1.12518 1.09045 1.22214 0.30509 0.27485 0.40567 1.13274 0.85885 0.98851 0.93069 1.05647 1.24429 0.99100 0.30970 0.41262 0.30339 1.13272 0.85891 0.98167 0.94055 0.94901 1.16065 1.18888 0.25320 0.38765 0.42192 1.15940 0.83088 0.82859 0.76111 1.01850 0.97518 1.01647 0.17993 0.13217 0.17024 1.15918 0.83110 0.82369 0.72995 0.98307 1.00403 1.11921 0.16140 0.18709 0.39727 1.15964 0.83050 0.89003 0.65158 0.94623 0.99279 0.97302 0.11179 0.20708 0.21476 1.15907 0.83130 0.81968 0.76470 0.99849 1.05644 1.09207 0.25092 0.30587 0.38433 1.17436 0.81415 0.73201 0.56941 0.80808 0.89450 0.88427 0.02586 0.05980 0.09319 1.17433 0.81419 0.73017 0.63326 0.88688 0.86116 0.88240 0.15447 0.10984 0.12956 1.17435 0.81420 0.73127 0.62937 0.88136 0.87380 0.86955 0.17601 0.13414 0.11037 1.17428 0.81415 0.72364 0.63944 0.90117 0.88622 0.87954 0.13332 0.15122 0.12174 1.17426 0.81416 0.72113 0.65420 0.90723 0.87871 0.88527 0.14642 0.12502 0.14624 1.17436 0.81411 0.73644 0.62478 0.86462 0.87500 0.89056 0.09192 0.13497 0.16968 1.17451 0.81398 0.74715 0.55206 0.86640 0.87684 0.78153 0.00621 0.14573 0.07067 1.17430 0.81422 0.72689 0.63217 0.87131 0.88677 0.90560 0.11832 0.12701 0.20616 1.17430 0.81427 0.72793 0.61466 0.90769 0.89061 0.86388 0.24005 0.14940 0.08574 1.17446 0.81422 0.74796 0.60044 0.74719 0.94355 0.88146 0.07193 0.21224 0.10223 1.17449 0.81396 0.78406 0.27366 0.86838 0.85736 0.77481 0.08775 0.04251 0.17090 1.17425 0.81391 0.74017 0.46483 0.88428 0.88854 0.86051 0.03172 -0.06394 -0.02729 1.17450 0.81379 0.77640 0.35703 0.91311 0.77247 0.82564 0.03163 0.02997 0.11713 1.17436 0.81390 0.75076 0.60817 0.88047 0.87737 0.86087 0.21986 0.14389 0.20519 1.17423 0.81397 0.75082 0.36933 0.92712 0.80981 0.87857 -0.03036 0.00753 0.07300 1.17422 0.81410 0.73822 0.57325 0.89849 0.87871 0.88690 0.25780 0.13578 0.20657 1.17443 0.81398 0.77008 0.31555 0.83292 0.88894 0.83862 -0.02556 -0.00971 -0.00061 1.17436 0.81428 0.75072 0.69995 0.74214 0.89655 0.99266 0.08527 0.16415 0.20860 0.51392 0.21505 0.51025 0.31059 0.51827 0.26485 0.51666 0.25396 0.51180 0.32800 0.51137 0.27407 0.51190 0.26291 0.51095 0.27250 0.51150 0.27141 0.51066 0.27349 0.51568 0.27871 0.52161 0.25859 0.51064 0.24588 0.51486 0.26876 0.51247 0.25635 0.51423 0.26567 0.51680 0.26129 0.51569 0.29082 0.49424 0.18984 0.50614 0.19207 0.50884 0.23664 0.46645 0.16771 0.49339 0.19136 0.50489 0.20575 0.51264 0.27254 0.51347 0.25325 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 O O O O O N N N N 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 -0.274891 -0.280101 -0.252477 -0.228282 -0.275177 -0.072461 -0.395975 0.022579 -0.662871 -0.055637 -0.376259 -0.394433 -0.424727 -0.452631 -0.376439 -0.035068 -0.462757 -0.468535 -0.295684 0.152129 0.233013 0.188337 -0.534847 0.225978 -0.564048 0.401360 -0.528680 0.271023 0.179162 0.216877 0.229378 0.160200 0.214552 0.225190 0.216551 0.217091 0.215852 0.205610 0.219799 0.243477 0.216383 0.231189 0.220094 0.221908 0.193481 0.315915 0.301790 0.254519 0.365839 0.315252 0.289357 0.214819 0.233276 0.00000 1.15659168e+00 6.54290356e-01 -9.96759836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9398 1.6630 -2.5335 4.2222 -136.9712 -178.6758 -166.3694 -7.1717 29.4713 -0.0170 23.7010 -18.0037 -5.6973 -7.1717 29.4713 -0.0170 -29.9426 40.5688 25.3269 88.9660 3.1926 -68.7069 -42.5779 20.3299 -52.1988 -40.6005 -14527.0352 -2907.3873 -1627.5018 -391.7548 1141.7975 -489.7265 228.2749 537.1534 197.3896 -3625.0314 -3301.8810 -742.5728 241.6294 281.9881 -108.0354 0 -1294.9258751 8.395E-9 1.42E-5 17.6210811,-13.3852984,-4.2357827,-5.3320147,21.9111573,-0.0126132 C01 [X(C18H26N4O5)] 1.1565917 0.6542904 -0.9967598 @ -0.000004569 -0.000004576 -0.000011100 -0.000002390 0.000023065 0.000006523 -0.000014877 0.000001839 0.000040149 -0.000007180 0.000001679 0.000020882 -0.000006750 0.000000830 0.000012646 -0.000008124 -0.000041561 -0.000000315 0.000006105 -0.000006203 -0.000035109 0.000018036 0.000022190 -0.000013372 0.000004325 0.000000718 -0.000003036 -0.000005282 0.000038517 0.000003828 0.000025250 -0.000022172 0.000020452 0.000017093 0.000020990 -0.000026774 0.000014634 0.000017035 -0.000032519 -0.000020598 0.000011291 0.000010790 -0.000028573 0.000014968 0.000010063 -0.000012807 -0.000049162 -0.000015778 0.000047116 0.000024039 0.000001269 -0.000013195 -0.000017922 0.000030955 0.000007350 -0.000006635 -0.000006576 -0.000015411 0.000003192 -0.000013885 -0.000020495 0.000030993 0.000001024 0.000022697 -0.000006638 -0.000027437 0.000022480 0.000013194 -0.000009279 -0.000014565 -0.000005821 0.000009258 0.000011678 -0.000002009 0.000000672 -0.000017992 0.000000002 0.000004754 0.000015697 -0.000037281 -0.000021534 0.000007122 -0.000003212 0.000008855 -0.000004969 -0.000005407 -0.000004001 -0.000004734 -0.000002052 -0.000005303 -0.000001864 -0.000000122 0.000003369 0.000002118 0.000002183 0.000007506 0.000003932 -0.000003231 -0.000005080 -0.000001674 -0.000011840 0.000003684 0.000000291 0.000004333 0.000000983 0.000001543 0.000003336 0.000006964 0.000005929 -0.000008974 -0.000000420 0.000001867 0.000009129 0.000002868 0.000006699 -0.000001410 0.000003094 0.000000164 -0.000004343 0.000007927 -0.000002328 -0.000000596 0.000006933 -0.000006082 0.000001552 0.000003052 -0.000003898 -0.000007246 0.000004208 -0.000008423 -0.000008491 0.000003830 -0.000002449 -0.000013926 -0.000000106 -0.000001516 -0.000012124 0.000014435 -0.000006968 0.000009565 0.000000713 0.000003808 0.000002601 -0.000003643 -0.000009316 0.000007816 0.000004157 -0.000000188 0.000005673 0.000002352 -0.000002052 0.000014586 -0.000007097 0.000000055 0.000001781 -0.000009826 0.000003281 -0.000004141 -0.000006007 352.21639999999974 AuxInfo=1/0/N:27,18,17,13,14,11,12,19,23,25,15,10,16,21,26,24,22,20,9,7,6,8,2,4,5,3,1/E:(4,5)(6,7)(24,25)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1/rA:53OO1OO1O1NNNNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s7;s6;s6;s10s11;s10s12;s6;s1s15;s16;s17;s1s18;s2s7;s20;s3s21;s21;s8s23;s22;s9s24s25;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s7;s23;s25;s9;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000205974 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C18H26N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.21639999999974 0 1 AuxInfo=1/0/N:27,18,17,13,14,11,12,19,23,25,15,10,16,21,26,24,22,20,9,7,6,8,2,4,5,3,1/E:(4,5)(6,7)(24,25)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1/rA:53OO1OO1O1NNNNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s7;s6;s6;s10s11;s10s12;s6;s1s15;s16;s17;s1s18;s2s7;s20;s3s21;s21;s8s23;s22;s9s24s25;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s7;s23;s25;s9;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10526.inp" -scrdir="/scratch/" chk=000205974-Freq.chk nprocshared=4 mem=7GB #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 000205974 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000270 0.000069 0.069930 0.023584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.836247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2469.7659555331 322 752 322 101 101 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 53 53 53 1.00e+00 60 F C18H26N4O5 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 0 352.21639999999974 AuxInfo=1/0/N:27,18,17,13,14,11,12,19,23,25,15,10,16,21,26,24,22,20,9,7,6,8,2,4,5,3,1/E:(4,5)(6,7)(24,25)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1/rA:53OO1OO1O1NNNNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s7;s6;s6;s10s11;s10s12;s6;s1s15;s16;s17;s1s18;s2s7;s20;s3s21;s21;s8s23;s22;s9s24s25;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s7;s23;s25;s9;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3201178 0.0692456 0.0641138 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= 117048 LenC2= 17668 LenP2D= 53451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.50D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 303 303 303 303 303 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1294.33283967053 -1294.41583886566 -0.082999195128 -1292.06385602375 2.351982841908 -1294.64710754610 -2.583251522351 -1294.63862859205 0.008478954052 -1294.80737833975 -0.168749747706 -1294.86182062224 -0.054442282484 -1294.91968363187 -0.057863009635 -1294.92241389359 -0.002730261719 -1294.92486643389 -0.002452540297 -1294.92541605473 -0.000549620840 -1294.92544334225 -0.000027287517 -1294.92546813166 -0.000024789417 -1294.92548284565 -0.000014713983 -1294.92575508476 -0.000272239110 -1294.92576047806 -0.000005393302 -1294.92575656876 0.000003909297 -1294.92576138831 -0.000004819545 -1294.92576191878 -0.000000530472 -1294.92576197688 -0.000000058101 -1294.92576197850 -0.000000001623 -1294.92576197869 -0.000000000185 -1294.92576197868 0.000000000004 -1294.92576197870 -0.000000000020 -1294.92576198 24 1.288849601729e+03 -7.962861561874e+03 2.909320242633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523240 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= 630000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 8.73D+02 1.64D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 6.69D+02 9.37D+00. 159 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 2.20D+00 1.37D-01. 159 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 1.88D-03 4.06D-03. 100 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 3.37D-07 4.61D-05. 13 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 3.03D-11 8.29D-07. 2 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 5.29D-15 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 751 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.816 26.911 272.895 30.674 -12.852 186.844 521.161 68.611 619.354 104.959 -38.848 351.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9118.900S 2017-12-12T01:45:29.000+01:00 -18.81107 -18.78835 -18.78638 -18.75300 -18.74056 -14.20081 -14.03425 -14.03058 -13.99863 -10.01275 -9.99974 -9.99267 -9.96960 -9.95213 -9.94801 -9.94557 -9.93997 -9.93918 -9.93916 -9.93330 -9.92664 -9.92139 -9.92014 -9.90862 -9.90393 -9.90082 -9.89964 -1.09301 -0.98722 -0.95305 -0.93696 -0.92500 -0.87306 -0.86059 -0.84469 -0.80131 -0.74707 -0.73430 -0.71187 -0.70434 -0.69388 -0.68206 -0.67002 -0.62577 -0.61633 -0.59584 -0.57965 -0.57880 -0.56193 -0.54268 -0.53643 -0.51880 -0.51093 -0.50426 -0.49375 -0.48919 -0.47146 -0.45808 -0.45493 -0.44947 -0.44345 -0.43510 -0.42640 -0.42281 -0.41978 -0.41867 -0.41557 -0.41158 -0.40697 -0.39493 -0.38602 -0.38260 -0.37978 -0.37282 -0.36534 -0.35960 -0.35489 -0.35380 -0.35181 -0.34668 -0.33295 -0.32486 -0.32138 -0.31595 -0.31244 -0.30099 -0.29819 -0.29030 -0.28733 -0.28563 -0.28347 -0.26346 -0.25604 -0.25076 -0.23089 -0.22903 -0.21879 -0.21356 -0.20494 -0.19716 -0.17433 -0.12539 -0.06538 -0.04389 -0.01031 0.02951 0.03943 0.05441 0.05560 0.06589 0.07227 0.07583 0.08309 0.08337 0.08668 0.09318 0.09804 0.10058 0.10572 0.11184 0.11578 0.11976 0.12161 0.12390 0.12697 0.13559 0.13681 0.14722 0.14999 0.15451 0.15636 0.15745 0.15900 0.16490 0.16879 0.17120 0.17581 0.17847 0.18095 0.18889 0.19238 0.19407 0.19837 0.20404 0.20875 0.21419 0.21476 0.22002 0.22100 0.22470 0.23018 0.23313 0.23583 0.23917 0.24794 0.25449 0.25920 0.26565 0.26656 0.26782 0.27648 0.27908 0.28568 0.29066 0.29958 0.30738 0.31258 0.31659 0.31703 0.32714 0.32901 0.33178 0.33713 0.34075 0.34722 0.34974 0.35390 0.35804 0.36297 0.36849 0.37205 0.38437 0.38641 0.39174 0.39395 0.39847 0.40266 0.40716 0.41126 0.41824 0.42662 0.43295 0.43406 0.44133 0.44699 0.45176 0.45362 0.47098 0.47467 0.47625 0.48068 0.49340 0.49585 0.49746 0.50784 0.51496 0.52880 0.53305 0.54712 0.55830 0.57686 0.58169 0.58623 0.58999 0.59899 0.62113 0.62637 0.63844 0.65362 0.66775 0.67845 0.69316 0.69769 0.72359 0.73516 0.75016 0.76626 0.78318 0.79275 0.80082 0.81583 0.81768 0.82047 0.83108 0.84273 0.86607 0.87887 0.88260 0.88754 0.88908 0.90440 0.91815 0.91942 0.92804 0.93585 0.94509 0.95256 0.95611 0.96428 0.97800 0.98032 0.99815 1.00010 1.01875 1.02988 1.03754 1.04898 1.05578 1.06351 1.07874 1.08489 1.09338 1.10272 1.10461 1.11208 1.12231 1.12438 1.14812 1.15300 1.16070 1.16943 1.17256 1.18379 1.19380 1.20617 1.21814 1.23526 1.25348 1.27739 1.28902 1.33000 1.36421 1.37713 1.38200 1.39430 1.39615 1.44023 1.47862 1.49876 1.57325 1.59260 1.73766 1.74799 1.77036 1.77440 22.26786 22.44840 22.48478 22.49552 22.52999 22.54451 22.55563 22.58527 22.58913 22.59774 22.60412 22.64458 22.66017 22.66317 22.66585 22.67640 22.69088 22.76158 31.35888 31.47672 31.49588 31.54379 41.46394 41.54066 41.55512 41.56486 41.57813 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 O O O O O N N N N 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 -0.274963 -0.280094 -0.252496 -0.228299 -0.275229 -0.072403 -0.396078 0.022563 -0.662821 -0.055559 -0.376655 -0.394155 -0.424456 -0.452855 -0.376565 -0.034917 -0.462886 -0.468426 -0.295694 0.152226 0.233090 0.188332 -0.534922 0.226170 -0.564014 0.401189 -0.528667 0.271027 0.179190 0.216930 0.229342 0.160149 0.214505 0.225163 0.216553 0.217104 0.215899 0.205606 0.219818 0.243530 0.216380 0.231171 0.220059 0.221914 0.193476 0.315925 0.301806 0.254503 0.365843 0.315251 0.289368 0.214808 0.233265 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N N N N C C C C C C C C C C C C C C C C C C -0.274963 -0.280094 -0.252496 -0.228299 -0.275229 -0.072403 -0.080152 0.022563 0.018273 0.215469 0.019465 -0.004664 0.015213 -0.019198 0.044939 0.184901 -0.002976 -0.017196 0.119696 0.152226 0.233090 0.188332 -0.233115 0.226170 -0.309512 0.401189 0.208774 0.00000 1.22964884e+00 8.53967900e-01 -7.20051685e-01 3.18816424e+02 2.69111269e+01 2.72894513e+02 3.06738348e+01 -1.28523401e+01 1.86843582e+02 -11.3889 -7.3122 -3.7509 -0.0004 -0.0003 0.0005 7.8857 15.5814 23.7686 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 0.9263 14.9231 23.3493 36.1225 42.5391 44.1654 59.6021 72.7053 82.6218 99.0250 107.5671 122.7812 153.4849 173.2349 180.6738 197.2297 217.6988 228.8551 234.5290 257.3482 262.5019 278.5690 288.7482 320.0249 329.3655 341.6151 345.9257 368.4308 382.9728 406.9082 427.9083 440.3266 449.1150 466.5776 479.7917 501.7795 535.2790 564.3877 565.3123 582.1514 603.6554 626.6711 637.6703 659.6648 676.1622 701.2668 707.7600 718.9953 739.5793 753.4419 755.4958 769.6390 795.3360 814.1620 819.4645 844.2664 858.1125 863.0822 876.9923 885.3984 906.2385 914.8578 932.6170 941.4890 957.6124 980.2308 987.3866 998.2305 1008.4292 1027.0312 1042.5322 1057.1277 1066.4431 1070.2584 1084.4342 1104.9351 1115.1148 1123.3216 1128.5566 1133.9914 1143.2778 1145.6615 1154.9638 1168.7491 1180.5187 1192.0499 1199.0632 1211.0807 1226.8006 1243.7138 1248.6852 1256.3921 1268.4416 1280.7584 1290.1910 1297.2681 1298.1526 1308.6873 1309.2635 1323.8611 1329.8891 1332.2123 1339.9996 1341.0005 1346.9935 1361.9767 1374.6282 1390.3778 1399.6966 1434.7041 1441.4366 1451.1772 1451.9784 1456.0897 1462.1083 1464.8198 1466.3698 1467.6635 1473.5892 1474.0111 1479.2111 1488.9305 1501.6313 1530.1506 1575.8032 1588.9341 1641.5197 2783.2550 2825.1455 2897.9490 2962.8661 2982.8549 2996.2950 2999.3068 3001.2845 3010.4521 3016.5693 3028.8039 3033.0136 3036.5679 3046.9629 3063.7008 3066.2170 3068.0550 3077.1048 3090.8925 3096.2427 3134.0935 3159.1834 3165.0642 3410.4487 3535.4517 3645.9521 5.8805 4.8413 3.9777 4.9776 4.2150 3.6799 3.6608 5.4547 4.8983 4.2007 5.4049 5.4239 5.4823 3.7229 3.0410 1.9620 2.6785 2.7820 3.2593 3.4786 3.0368 3.2693 4.4630 4.3642 3.0979 3.0554 2.5062 4.0543 2.3586 2.7883 2.2949 3.1330 6.6020 3.9623 3.0312 1.3005 3.2753 2.0080 2.0841 1.9473 5.2293 6.2743 4.9826 2.7335 4.4757 3.2402 7.2427 3.6723 1.6671 3.7897 4.1850 6.4802 1.5930 3.0222 2.9072 2.5161 1.6942 2.3476 2.4284 2.6913 2.0093 2.6147 2.9004 2.3338 2.1058 1.6748 2.3629 1.7881 1.8232 3.8344 2.0902 1.8856 1.6387 2.7650 1.4500 2.5838 1.2712 2.1712 1.7547 2.1324 1.5652 1.6778 1.5965 1.7414 1.1783 3.9825 1.5096 3.5464 1.4768 1.7652 1.4242 1.4122 1.3581 1.4646 1.3653 2.3635 1.6084 1.7550 1.3488 1.3757 4.4296 1.5415 1.3962 1.4756 1.4458 1.3461 1.4004 1.4512 2.7205 2.4225 1.1036 1.2817 1.1160 1.1977 1.1765 1.1488 2.0751 1.1565 1.0896 1.0807 1.1618 1.0943 4.1285 4.0169 2.0678 2.7346 7.4477 1.0715 1.0712 1.0686 1.0673 1.0334 1.0799 1.0614 1.0620 1.0606 1.0709 1.0882 1.0866 1.0867 1.0872 1.1024 1.0971 1.1024 1.1013 1.1052 1.0985 1.1060 1.0912 1.0908 1.0542 1.0777 1.0959 0.0000 0.0006 0.0013 0.0038 0.0045 0.0042 0.0077 0.0170 0.0197 0.0243 0.0368 0.0482 0.0761 0.0658 0.0585 0.0450 0.0748 0.0858 0.1056 0.1357 0.1233 0.1495 0.2192 0.2633 0.1980 0.2101 0.1767 0.3243 0.2038 0.2720 0.2476 0.3579 0.7846 0.5082 0.4111 0.1929 0.5529 0.3769 0.3924 0.3888 1.1227 1.4518 1.1937 0.7008 1.2056 0.9388 2.1376 1.1185 0.5373 1.2675 1.4074 2.2616 0.5937 1.1803 1.1502 1.0567 0.7350 1.0303 1.1004 1.2431 0.9722 1.2894 1.4863 1.2188 1.1378 0.9481 1.3573 1.0498 1.0924 2.3830 1.3385 1.2415 1.0980 1.8660 1.0047 1.8586 0.9313 1.6142 1.3167 1.6157 1.2054 1.2975 1.2548 1.4015 0.9675 3.3342 1.2788 3.0647 1.3096 1.6088 1.3084 1.3134 1.2875 1.4155 1.3391 2.3435 1.5970 1.7710 1.3623 1.4206 4.6158 1.6119 1.4771 1.5634 1.5456 1.4712 1.5591 1.6529 3.1403 2.9379 1.3510 1.5903 1.3862 1.4961 1.4818 1.4523 2.6290 1.4677 1.3940 1.3835 1.4977 1.4293 5.4849 5.5413 3.0253 4.0678 11.8240 4.8903 5.0372 5.2873 5.5202 5.4175 5.7122 5.6258 5.6361 5.6633 5.7417 5.8815 5.8891 5.9036 5.9471 6.0967 6.0772 6.1138 6.1440 6.2207 6.2049 6.4005 6.4164 6.4379 7.2246 7.9366 8.5828 1.3871 0.4174 2.3442 0.7096 1.8612 1.5832 0.9444 4.4370 1.3602 2.1005 5.9080 5.6902 4.7566 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