Gaussian 09 GINC-KIMIK2122 CBGUSER 000001957 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 354.2569999999997 0 1 AuxInfo=1/0/N:23,21,22,10,19,20,9,25,26,27,28,18,16,11,15,17,24,14,8,13,12,5,7,6,4,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,23.2,27.1,28.1/rA:55O1O1NNNNN2CCCCC3C3CCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s3s10;s1s3;s2s4s8;s5s12;s14;s4;s15;s6s16;s17;s17;s19;s20;s21s22;s6;s24;s24;s7s25;s7s26;s8;s9;s9;s10;s10;s11;s11;s14;s15;s15;s4;s16;s16;s5;s5;s18;s18;s19;s20;s6;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28923.inp" -scrdir="/scratch/" chk=000001957.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000001957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 12 13 8 11 12 13 16 39 14 42 43 18 24 48 27 28 9 13 29 10 30 31 11 32 33 34 35 14 15 36 17 37 38 18 40 41 19 20 44 45 21 46 22 47 23 49 23 50 51 25 26 27 52 28 53 54 55 1.2321 1.2283 1.4571 1.4607 1.3862 1.3843 1.445 1.0158 1.4571 1.0194 1.0197 1.4442 1.3856 1.0142 1.352 1.3519 1.5244 1.4991 1.0954 1.5267 1.0942 1.0968 1.5211 1.0936 1.0964 1.0954 1.0935 1.5079 1.5285 1.0902 1.5109 1.0983 1.0993 1.5208 1.0954 1.0956 1.3949 1.3951 1.0962 1.0969 1.3948 1.0867 1.3948 1.0867 1.3947 1.0861 1.395 1.0861 1.0861 1.3905 1.3904 1.3856 1.0839 1.3856 1.0851 1.085 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 13 13 16 14 14 42 18 18 24 27 3 3 3 9 9 13 8 8 8 10 10 30 9 9 9 11 11 32 3 3 3 10 10 34 1 1 3 2 2 4 5 5 5 12 12 15 14 14 14 17 17 37 4 4 4 18 18 40 15 15 19 6 6 6 16 16 44 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 6 6 25 24 24 27 24 24 28 7 7 25 7 7 26 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 12 12 16 39 39 42 43 43 24 48 48 28 9 13 29 13 29 29 10 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 3 14 14 4 8 8 12 15 36 15 36 36 17 37 38 37 38 38 18 40 41 40 41 41 19 20 20 16 44 45 44 45 45 21 46 46 22 47 47 23 49 49 23 50 50 22 51 51 25 26 26 27 52 52 28 53 53 25 54 54 26 55 55 111.1401 122.498 125.9444 123.1627 119.3626 117.4737 109.8109 109.7802 106.07 123.6981 118.6781 117.6234 116.3682 104.7197 107.1486 109.7377 111.7976 112.4277 110.6953 103.4365 113.8181 109.7662 112.2 109.2188 108.2821 103.2895 112.8832 109.944 112.5641 110.1727 107.9478 104.8682 108.2349 111.0642 111.1105 111.6479 109.7808 124.1324 120.3443 115.5213 125.9069 121.8383 112.2462 105.3967 111.1175 106.4551 111.162 113.7622 108.8267 112.7072 111.6453 110.0856 109.2922 107.7281 105.0292 112.2359 109.0256 106.904 109.8551 110.61 108.0799 119.9988 120.0059 119.9953 110.4077 110.3768 110.0486 108.4352 109.0665 108.4566 120.0025 120.7373 119.2599 119.9919 120.7066 119.3013 120.0086 119.9834 120.008 120.0071 120.0061 119.9867 119.9946 120.0042 120.0012 120.1299 120.135 119.7351 117.9094 123.3546 118.736 117.9105 121.7497 120.3398 124.0381 115.1521 120.8097 124.0386 115.1691 120.7923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 11 11 11 12 12 12 8 8 8 12 12 12 8 8 11 11 16 16 39 39 13 13 13 39 39 39 42 42 42 43 43 43 24 24 24 48 48 48 18 18 48 48 28 28 27 27 3 3 3 13 13 13 29 29 29 3 3 9 9 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 1 3 3 3 5 5 5 12 12 12 36 36 36 14 14 37 37 38 38 4 4 4 40 40 40 41 41 41 15 15 20 20 15 15 19 19 17 17 46 46 17 17 47 47 19 19 49 49 20 20 50 50 6 6 26 26 6 6 25 25 24 24 52 52 24 24 53 53 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 24 24 24 24 27 27 28 28 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 9 13 29 9 13 29 10 34 35 10 34 35 1 14 1 14 2 8 2 8 18 40 41 18 40 41 12 15 36 12 15 36 16 44 45 16 44 45 25 26 25 26 25 54 26 55 10 30 31 10 30 31 10 30 31 2 4 2 4 2 4 11 32 33 11 32 33 11 32 33 3 34 35 3 34 35 3 34 35 5 15 36 5 15 36 17 37 38 17 37 38 17 37 38 19 20 19 20 19 20 6 44 45 6 44 45 6 44 45 21 46 21 46 22 47 22 47 23 49 23 49 23 50 23 50 22 51 22 51 21 51 21 51 27 52 27 52 28 53 28 53 7 54 7 54 7 55 7 55 -11.2558 107.6164 -132.1426 161.7326 -79.3953 40.8457 -11.1925 107.4808 -131.9405 176.1137 -65.213 55.3657 8.0855 -172.4224 -179.9991 -0.507 0.0016 178.939 -179.64 -0.7027 89.9974 -31.9477 -148.5563 -90.3546 147.7003 31.0917 178.1603 57.6456 -60.6999 -65.5937 173.8915 55.5461 179.6033 59.7273 -59.9459 -0.6464 -120.5224 119.8044 -0.0043 179.9827 -179.7571 0.2299 -0.0055 179.9852 0.0031 -179.9913 28.9338 150.9461 -87.5203 -86.7495 35.2628 156.7964 148.0234 -89.9643 31.5693 -29.9002 151.113 84.2916 -94.6952 -149.5287 31.4845 -35.5064 -157.353 82.052 -158.5953 79.5582 -41.0368 81.3338 -40.5127 -161.1077 28.8726 -87.8418 149.2339 150.9334 34.219 -88.7053 -88.5253 154.7603 31.8361 -63.3555 57.13 -179.6039 117.1316 -122.3829 0.8832 -162.7823 73.7561 -42.4857 80.1717 -43.2899 -159.5317 -45.8781 -169.3397 74.4185 -89.9791 89.9942 34.7794 -145.2473 148.3788 -31.648 59.4262 -179.5346 -61.6111 -179.1026 -58.0634 59.8601 -59.8722 61.167 179.0905 179.9899 -0.1843 0.0166 179.8424 -179.9821 -0.1551 -0.0088 179.8181 -0.0181 -179.9796 -179.8465 0.1921 0.0025 179.9417 -179.8268 0.1123 0.0118 -179.9708 179.9733 -0.0093 -0.004 179.9786 -179.9432 0.0394 179.9915 0.0034 0.0044 -179.9836 -179.9936 0.001 -0.0066 179.9881 0.0018 -179.9884 179.9905 0.0003 0.0028 179.9969 -179.9919 0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 125919 LenC2= 20505 LenP2D= 61643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 9.72D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00374 0.00495 0.00573 0.00638 0.00672 0.00917 0.00991 0.01139 0.01216 0.01326 0.01466 0.01598 0.01854 0.02091 0.02128 0.02136 0.02155 0.02157 0.02158 0.02160 0.02165 0.02184 0.02218 0.02236 0.02249 0.02264 0.02284 0.02295 0.02310 0.02315 0.02594 0.02766 0.03020 0.03410 0.03816 0.04215 0.04378 0.04638 0.04836 0.04914 0.05056 0.05272 0.05384 0.05543 0.05609 0.05838 0.05922 0.06166 0.06337 0.06410 0.06727 0.06911 0.06972 0.07093 0.07878 0.08415 0.09112 0.09318 0.09364 0.09640 0.10145 0.10981 0.12758 0.13485 0.14574 0.15263 0.15666 0.15750 0.15821 0.15990 0.15993 0.15999 0.16001 0.16004 0.16008 0.16024 0.16117 0.16479 0.16831 0.18258 0.18892 0.20702 0.21642 0.21777 0.21996 0.22002 0.22017 0.22687 0.22927 0.23470 0.23558 0.23745 0.24616 0.25088 0.25416 0.26463 0.26679 0.27356 0.28079 0.28874 0.29261 0.30738 0.31219 0.31475 0.32289 0.33187 0.33614 0.33815 0.34037 0.34060 0.34074 0.34103 0.34158 0.34180 0.34195 0.34240 0.34303 0.34338 0.34427 0.34444 0.35228 0.35267 0.35269 0.35298 0.35372 0.35392 0.35421 0.35477 0.35635 0.35739 0.36452 0.37335 0.38687 0.39696 0.41892 0.42212 0.42538 0.43451 0.44445 0.44585 0.45277 0.45667 0.46383 0.46488 0.46546 0.46720 0.46952 0.47475 0.47837 0.48378 0.49265 0.52545 0.53238 0.53942 0.59164 0.83153 0.84646 0.90294 RFO step: Lambda=-7.54061982D-08. 1 2 0.00054131 0.00000028 0.00000015 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 2.44595 2.39850 2.84175 2.83013 2.57895 2.60195 2.77568 1.94814 2.77831 1.93392 1.93839 2.77209 2.62437 1.94336 2.58448 2.59304 2.91805 2.95036 2.08970 2.92662 2.08029 2.08855 2.91694 2.08340 2.08385 2.09364 2.08047 2.91160 2.99317 2.08877 2.86951 2.08966 2.09260 2.92802 2.08501 2.08747 2.68215 2.68411 2.09003 2.10145 2.66941 2.07168 2.67106 2.07436 2.67359 2.07022 2.67386 2.07113 2.07047 2.69863 2.70508 2.66475 2.06688 2.65460 2.07231 2.07292 2.07239 1.94766 2.12205 2.21027 2.15549 2.00850 2.07715 1.99918 1.96649 1.98750 2.17634 2.04964 2.03721 2.01577 1.80860 1.94825 1.88616 1.95545 1.97049 1.89352 1.81159 1.93870 1.91733 1.95375 1.93583 1.90532 1.81211 1.97154 1.90702 1.95056 1.92036 1.90064 1.80434 1.91184 1.93279 1.94593 1.96247 1.90459 2.12381 2.06844 2.09091 2.16989 2.14715 1.96591 1.84911 1.98630 1.90022 1.92905 1.92285 1.87632 1.98854 1.88653 1.84536 1.94545 1.91943 1.87245 1.96558 1.88790 1.88904 1.90286 1.91365 1.90388 2.11261 2.10297 2.06658 1.94045 1.91157 1.95373 1.88160 1.90307 1.87076 2.11052 2.07907 2.09357 2.11027 2.08349 2.08937 2.09645 2.09105 2.09568 2.09550 2.09331 2.09435 2.08691 2.09796 2.09827 2.15729 2.08983 2.03605 2.07841 2.12298 2.08169 2.08582 2.09686 2.10033 2.17851 2.01651 2.08815 2.17174 2.01673 2.09470 -0.17234 1.93532 -2.26703 2.88864 -1.28689 0.79394 -0.23265 1.84344 -2.33824 2.99454 -1.21255 0.88895 0.08548 -3.05004 3.13362 -0.00191 0.13059 -3.03407 2.96078 -0.20388 1.55035 -0.55381 -2.61437 -1.26833 2.91070 0.85014 3.02471 0.90162 -1.19079 0.71568 -1.40741 2.78336 2.72392 0.64632 -1.42608 -0.63879 -2.71639 1.49439 -0.02241 3.12522 -2.94430 0.20332 -0.00054 3.13468 0.00330 3.14155 0.50607 2.60858 -1.56480 -1.59671 0.50580 2.61561 2.54234 -1.63834 0.47147 -1.66562 1.49869 0.35398 -2.76490 2.54110 -0.57777 -0.65739 -2.77372 1.39100 -2.74969 1.41716 -0.70130 1.40071 -0.71563 -2.83409 0.54236 -1.51000 2.62766 2.67269 0.62032 -1.52519 -1.49672 2.73410 0.58858 -0.77172 1.38773 -2.82433 2.36400 -1.75974 0.31138 -2.97788 1.13261 -0.86803 1.22721 -0.94548 -2.94613 -0.87201 -3.04470 1.23784 -1.58221 1.51001 0.55855 -2.63242 2.63298 -0.55798 0.90669 3.00216 -1.25558 3.00224 -1.18548 0.83996 -1.19771 0.89776 2.92320 3.07655 -0.07267 -0.01667 3.11729 -3.08177 0.07131 0.01173 -3.11837 0.00812 -3.13172 -3.12578 0.01756 0.00177 -3.13341 3.13183 -0.00335 0.00570 3.13814 -3.13765 -0.00521 -0.01058 3.14017 3.12459 -0.00784 -3.12337 0.03411 0.01236 -3.11334 3.12605 0.00460 -0.00992 -3.13137 -0.00754 3.14068 3.11855 -0.01643 0.00212 -3.13598 3.12353 -0.01458 -0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00003 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0.00018 0.00003 0.00007 -0.00003 -0.00003 0.00007 -0.00004 0.00004 -0.00001 0.00005 0.00000 -0.00004 0.00008 0.00000 -0.00007 0.00001 0.00001 -0.00003 0.00002 0.00005 -0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00009 0.00002 0.00005 -0.00005 0.00006 -0.00001 -0.00002 0.00004 -0.00005 -0.00006 0.00000 -0.00010 -0.00015 -0.00005 -0.00010 0.00002 -0.00007 0.00022 0.00013 -0.00020 -0.00011 -0.00013 -0.00040 -0.00032 -0.00033 -0.00084 -0.00075 -0.00069 -0.00053 -0.00044 -0.00038 0.00051 0.00045 0.00053 0.00028 0.00021 0.00029 -0.00007 -0.00015 0.00017 0.00009 0.00005 0.00008 0.00000 0.00005 -0.00001 -0.00007 -0.00006 0.00009 0.00003 0.00004 -0.00001 -0.00007 -0.00007 0.00056 0.00065 0.00049 0.00058 0.00053 0.00062 0.00000 -0.00006 -0.00001 0.00006 0.00000 0.00005 0.00005 -0.00001 0.00004 0.00001 0.00002 0.00003 0.00006 0.00007 0.00008 0.00000 0.00001 0.00002 -0.00016 -0.00017 -0.00026 -0.00011 -0.00012 -0.00021 0.00038 0.00037 0.00032 0.00037 0.00036 0.00031 0.00037 0.00035 0.00030 -0.00009 -0.00005 -0.00022 -0.00018 -0.00001 0.00003 0.00019 0.00024 0.00022 0.00011 0.00016 0.00014 0.00010 0.00015 0.00013 0.00000 0.00011 -0.00004 0.00007 0.00000 -0.00006 0.00004 -0.00002 0.00003 0.00006 -0.00009 -0.00005 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00008 -0.00005 -0.00011 0.00001 0.00007 0.00001 0.00007 -0.00012 -0.00014 -0.00004 -0.00006 0.00016 -0.00002 0.00009 -0.00009 -0.00003 -0.00006 -0.00001 -0.00004 -0.00007 -0.00012 0.00011 0.00006 2.44588 2.39848 2.84176 2.83010 2.57899 2.60194 2.77566 1.94813 2.77831 1.93391 1.93834 2.77212 2.62435 1.94339 2.58449 2.59303 2.91808 2.95027 2.08971 2.92660 2.08028 2.08857 2.91692 2.08340 2.08387 2.09363 2.08048 2.91148 2.99331 2.08873 2.86948 2.08963 2.09260 2.92800 2.08502 2.08747 2.68215 2.68414 2.09004 2.10145 2.66941 2.07169 2.67105 2.07438 2.67359 2.07023 2.67387 2.07114 2.07047 2.69867 2.70506 2.66473 2.06688 2.65461 2.07230 2.07293 2.07240 1.94765 2.12202 2.21031 2.15548 2.00853 2.07719 1.99908 1.96652 1.98734 2.17624 2.04963 2.03728 2.01576 1.80860 1.94819 1.88616 1.95540 1.97048 1.89363 1.81158 1.93867 1.91736 1.95372 1.93587 1.90532 1.81212 1.97156 1.90704 1.95059 1.92034 1.90058 1.80435 1.91183 1.93283 1.94591 1.96242 1.90462 2.12380 2.06847 2.09089 2.16981 2.14713 1.96600 1.84917 1.98631 1.90024 1.92893 1.92294 1.87625 1.98834 1.88644 1.84539 1.94563 1.91946 1.87252 1.96555 1.88787 1.88910 1.90282 1.91368 1.90387 2.11266 2.10296 2.06654 1.94052 1.91157 1.95366 1.88161 1.90307 1.87072 2.11054 2.07912 2.09350 2.11029 2.08348 2.08935 2.09646 2.09100 2.09572 2.09551 2.09328 2.09437 2.08689 2.09797 2.09829 2.15727 2.08987 2.03602 2.07843 2.12294 2.08171 2.08583 2.09686 2.10032 2.17851 2.01652 2.08814 2.17175 2.01673 2.09470 -0.17233 1.93524 -2.26701 2.88868 -1.28694 0.79400 -0.23266 1.84342 -2.33821 2.99450 -1.21261 0.88895 0.08538 -3.05019 3.13356 -0.00201 0.13062 -3.03414 2.96100 -0.20375 1.55015 -0.55392 -2.61449 -1.26873 2.91038 0.84981 3.02387 0.90087 -1.19148 0.71515 -1.40785 2.78298 2.72443 0.64677 -1.42555 -0.63852 -2.71618 1.49469 -0.02248 3.12507 -2.94413 0.20341 -0.00049 3.13476 0.00331 -3.14159 0.50607 2.60851 -1.56486 -1.59662 0.50583 2.61564 2.54233 -1.63841 0.47140 -1.66506 1.49935 0.35446 -2.76431 2.54163 -0.57715 -0.65739 -2.77378 1.39099 -2.74963 1.41716 -0.70126 1.40076 -0.71563 -2.83405 0.54238 -1.50998 2.62770 2.67276 0.62040 -1.52511 -1.49672 2.73411 0.58860 -0.77187 1.38756 -2.82459 2.36389 -1.75986 0.31117 -2.97750 1.13298 -0.86771 1.22758 -0.94513 -2.94582 -0.87164 -3.04435 1.23814 -1.58230 1.50996 0.55832 -2.63260 2.63297 -0.55796 0.90688 3.00240 -1.25537 3.00235 -1.18532 0.84010 -1.19761 0.89791 2.92333 3.07655 -0.07256 -0.01671 3.11737 -3.08177 0.07125 0.01177 -3.11839 0.00814 -3.13166 -3.12587 0.01751 0.00174 -3.13343 3.13187 -0.00331 0.00569 3.13806 -3.13769 -0.00533 -0.01057 3.14025 3.12460 -0.00777 -3.12349 0.03397 0.01232 -3.11340 3.12621 0.00458 -0.00983 -3.13146 -0.00756 3.14062 3.11854 -0.01646 0.00205 -3.13610 3.12364 -0.01451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.003160 0.000541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.780791e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 12 13 8 11 12 13 16 39 14 42 43 18 24 48 27 28 9 13 29 10 30 31 11 32 33 34 35 14 15 36 17 37 38 18 40 41 19 20 44 45 21 46 22 47 23 49 23 50 51 25 26 27 52 28 53 54 55 1.2943 1.2692 1.5038 1.4976 1.3647 1.3769 1.4688 1.0309 1.4702 1.0234 1.0258 1.4669 1.3888 1.0284 1.3676 1.3722 1.5442 1.5613 1.1058 1.5487 1.1008 1.1052 1.5436 1.1025 1.1027 1.1079 1.1009 1.5408 1.5839 1.1053 1.5185 1.1058 1.1074 1.5494 1.1033 1.1046 1.4193 1.4204 1.106 1.112 1.4126 1.0963 1.4135 1.0977 1.4148 1.0955 1.4149 1.096 1.0956 1.4281 1.4315 1.4101 1.0937 1.4048 1.0966 1.0969 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 13 13 16 14 14 42 18 18 24 27 3 3 3 9 9 13 8 8 8 10 10 30 9 9 9 11 11 32 3 3 3 10 10 34 1 1 3 2 2 4 5 5 5 12 12 15 14 14 14 17 17 37 4 4 4 18 18 40 15 15 19 6 6 6 16 16 44 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 6 6 25 24 24 27 24 24 28 7 7 25 7 7 26 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 12 12 16 39 39 42 43 43 24 48 48 28 9 13 29 13 29 29 10 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 3 14 14 4 8 8 12 15 36 15 36 36 17 37 38 37 38 38 18 40 41 40 41 41 19 20 20 16 44 45 44 45 45 21 46 46 22 47 47 23 49 49 23 50 50 22 51 51 25 26 26 27 52 52 28 53 53 25 54 54 26 55 55 111.5925 121.5844 126.6392 123.5005 115.0787 119.012 114.5446 112.6716 113.8755 124.6954 117.4356 116.7235 115.4949 103.6254 111.6263 108.0689 112.0391 112.9008 108.4908 103.7967 111.0792 109.8548 111.9417 110.9147 109.1668 103.826 112.9608 109.2643 111.7588 110.0285 108.8987 103.381 109.5404 110.7409 111.4934 112.4415 109.1249 121.6856 118.513 119.8005 124.3255 123.0225 112.6382 105.946 113.8065 108.8747 110.5262 110.1713 107.5051 113.9351 108.0904 105.7314 111.4663 109.9752 107.2837 112.6194 108.1688 108.2338 109.0257 109.6438 109.084 121.0438 120.491 118.4066 111.1794 109.525 111.9405 107.8077 109.0376 107.1864 120.9238 119.1219 119.9529 120.9096 119.3754 119.7118 120.1177 119.8084 120.0738 120.0635 119.9381 119.9973 119.5713 120.2044 120.2222 123.6037 119.7383 116.6571 119.0843 121.6376 119.2719 119.5088 120.1411 120.34 124.8196 115.5373 119.6421 124.4316 115.5504 120.0177 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 11 11 11 12 12 12 8 8 8 12 12 12 8 8 11 11 16 16 39 39 13 13 13 39 39 39 42 42 42 43 43 43 24 24 24 48 48 48 18 18 48 48 28 28 27 27 3 3 3 13 13 13 29 29 29 3 3 9 9 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 1 3 3 3 5 5 5 12 12 12 36 36 36 14 14 37 37 38 38 4 4 4 40 40 40 41 41 41 15 15 20 20 15 15 19 19 17 17 46 46 17 17 47 47 19 19 49 49 20 20 50 50 6 6 26 26 6 6 25 25 24 24 52 52 24 24 53 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 24 24 24 24 27 27 28 28 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 9 13 29 9 13 29 10 34 35 10 34 35 1 14 1 14 2 8 2 8 18 40 41 18 40 41 12 15 36 12 15 36 16 44 45 16 44 45 25 26 25 26 25 54 26 55 10 30 31 10 30 31 10 30 31 2 4 2 4 2 4 11 32 33 11 32 33 11 32 33 3 34 35 3 34 35 3 34 35 5 15 36 5 15 36 17 37 38 17 37 38 17 37 38 19 20 19 20 19 20 6 44 45 6 44 45 6 44 45 21 46 21 46 22 47 22 47 23 49 23 49 23 50 23 50 22 51 22 51 21 51 21 51 27 52 27 52 28 53 28 53 7 54 7 54 7 55 7 -9.8742 110.8858 -129.8912 165.5066 -73.7334 45.4896 -13.3298 105.6212 -133.9716 171.5748 -69.4742 50.9331 4.8976 -174.7545 179.5429 -0.1092 7.4823 -173.8393 169.64 -11.6816 88.8285 -31.7307 -149.7922 -72.6699 166.7709 48.7094 173.303 51.659 -68.2274 41.0053 -80.6387 159.4749 156.0691 37.0314 -81.7083 -36.6001 -155.6379 85.6224 -1.2839 179.0618 -168.6962 11.6495 -0.0308 179.604 0.1892 -180.0026 28.9957 149.4606 -89.6562 -91.4848 28.98 149.8632 145.6654 -93.8698 27.0134 -95.4329 85.8688 20.2814 -158.4169 145.5944 -33.1038 -37.6654 -158.9224 79.6985 -157.5455 81.1975 -40.1816 80.2546 -41.0023 -162.3815 31.0751 -86.5169 150.554 153.134 35.542 -87.3872 -85.7555 156.6525 33.7233 -44.2161 79.5111 -161.8224 135.447 -100.8258 17.8407 -170.6201 64.894 -49.7344 70.3137 -54.1722 -168.8006 -49.9627 -174.4486 70.923 -90.654 86.5171 32.0023 -150.8266 150.8588 -31.9701 51.9498 172.0109 -71.9397 172.0158 -67.923 48.1263 -68.6235 51.4376 167.487 176.2736 -4.1637 -0.9551 178.6076 -176.5724 4.0859 0.6721 -178.6695 0.465 -179.4346 -179.0941 1.0063 0.1012 -179.5312 179.4406 -0.1917 0.3266 179.8019 -179.774 -0.2987 -0.6061 179.9187 179.026 -0.4492 -178.9559 1.9546 0.7082 -178.3813 179.1095 0.2637 -0.5684 -179.4141 -0.4318 179.9474 178.6796 -0.9412 0.1216 -179.6786 178.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2569999999997 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -5.0235 -8.6343 -1.5773 10.1131 -175.1401 -152.8911 -161.4809 -19.1428 -19.5597 -9.4071 -11.9694 10.2796 1.6898 -19.1428 -19.5597 -9.4071 -309.9742 -76.6932 -22.3392 -19.2112 -128.1754 15.7530 -23.0251 -4.5222 -4.3442 -25.2296 -13421.7599 -3703.2520 -2272.4818 -917.9514 -136.6725 -16.1372 -15.0397 -47.1729 -71.7173 -2784.1409 -2133.4460 -990.2627 -186.4971 -116.1960 -64.1633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2569999999997 AuxInfo=1/0/N:23,21,22,10,19,20,9,25,26,27,28,18,16,11,15,17,24,14,8,13,12,5,7,6,4,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,23.2,27.1,28.1/rA:55O1O1NNNNN2CCCCC3C3CCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s3s10;s1s3;s2s4s8;s5s12;s14;s4;s15;s6s16;s17;s17;s19;s20;s21s22;s6;s24;s24;s7s25;s7s26;s8;s9;s9;s10;s10;s11;s11;s14;s15;s15;s4;s16;s16;s5;s5;s18;s18;s19;s20;s6;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2251868 0.1375217 0.1194525 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= 313 313 314 316 317 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 125919 LenC2= 21662 LenP2D= 66226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 9.74D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 323 323 324 324 324 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1238.45258147525 -1238.35076593579 0.101815539459 -1238.79551333473 -0.444747398943 -1238.85226095391 -0.056747619176 -1238.99013864899 -0.137877695087 -1238.99524423769 -0.005105588694 -1238.99592031174 -0.000676074056 -1238.99625016673 -0.000329854984 -1238.99626623699 -0.000016070259 -1238.99617742007 0.000088816914 -1238.99617630308 0.000001116992 -1238.99617827617 -0.000001973091 -1238.99617838767 -0.000000111495 -1238.99617841625 -0.000000028587 -1238.99617841879 -0.000000002539 -1238.99617841905 -0.000000000254 -1238.99617841906 -0.000000000008 -1238.99617842 17 1.234845819854e+03 -8.107456075273e+03 3.023685378916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584105009. IVT= 358004 IEndB= 358004 NGot= 2818572288 MDV= 1253264800 LenX= 1253264800 LenY= 1253152803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97641451e+00 -3.39700018e+00 -6.20570735e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.050526730 0.006086619 0.002967351 -0.015376723 0.028820103 -0.039870190 0.001560938 0.000421324 0.015828483 -0.007130251 -0.003417977 -0.001968075 -0.000175667 0.004147761 0.023187763 0.008094511 -0.003849129 0.005043428 0.010717742 0.014074594 0.005058545 0.002038022 0.006063342 0.012739796 -0.003779109 -0.012810839 0.001564009 -0.004233181 -0.002588541 -0.008906138 -0.011942297 0.004849325 0.001207250 -0.035284077 -0.017252693 -0.022565489 0.034948172 -0.023977164 0.020992565 -0.007259674 0.006689618 0.005074905 -0.000300036 0.013594835 -0.003653238 0.001343163 -0.002789391 -0.005767676 0.008827533 -0.001428279 0.018226146 -0.001053748 0.001448744 -0.001175808 0.009327681 -0.000999884 -0.005587866 -0.009556676 -0.000040038 0.001332134 0.007049294 -0.001213162 -0.008672319 -0.012173223 0.001342800 -0.001461582 -0.004744402 0.001153779 -0.012538337 -0.026051967 -0.027434780 -0.015485748 -0.002084449 0.017465406 -0.013095463 0.009312817 -0.006470499 0.014438192 0.006062200 0.012143584 0.000582260 0.008698295 0.000914303 0.010034495 0.006016394 -0.000618640 0.004293394 0.004399464 -0.002859646 -0.002925552 0.001630471 -0.004013177 0.004927439 -0.004616746 -0.003718941 0.001154825 -0.000186350 0.002520469 -0.003924437 -0.009920616 -0.003190297 0.005889675 -0.004684482 0.003136798 -0.001719267 -0.009134579 -0.003703968 -0.016262092 0.006237238 -0.005059343 0.003522832 -0.004727154 -0.000282426 0.007103229 -0.002419210 -0.001130653 0.005497053 -0.003021437 0.001997485 -0.004018012 0.006850783 -0.003939163 -0.004775936 -0.003651866 0.011247307 0.006051943 0.006191516 -0.010342315 0.006010006 0.003746183 0.003787658 -0.008450775 -0.005446353 0.005721273 -0.001104499 0.005407592 -0.001692542 0.002760926 -0.002966417 0.001304976 0.006852011 -0.000418451 -0.002749568 0.002868859 0.004077908 -0.001052561 -0.004836381 -0.006826302 0.001535626 -0.001238651 -0.002628187 0.000764919 -0.006467541 -0.004352045 -0.000992638 -0.004246613 -0.000752768 -0.006385514 0.003160287 -0.000410111 0.007064497 -0.004332789 0.004243910 -0.002293378 0.006680674 0.050526730 0.010403262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1239.05372334171 -1239.05374672328 -0.000023381574 -1239.05374658601 0.000000137268 -1239.05374686005 -0.000000274032 -1239.05374692189 -0.000000061846 -1239.05374693002 -0.000000008124 -1239.05374693041 -0.000000000399 -1239.05374693054 -0.000000000129 -1239.05374693056 -0.000000000012 -1239.05374693 9 1.232914296734e+03 -8.353720534327e+03 3.147374870453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584105009. IVT= 358004 IEndB= 358004 NGot= 2818572288 MDV= 1253264800 LenX= 1253264800 LenY= 1253152803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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-14.015666 -13.981721 -13.972420 -10.018549 -10.006986 -9.964352 -9.955656 -9.955077 -9.949813 -9.946526 -9.944156 -9.921715 -9.920217 -9.919953 -9.914074 -9.913903 -9.911956 -9.911906 -9.911398 -9.911326 -9.910065 -9.908844 -9.898509 -9.898286 -0.968100 -0.952103 -0.882031 -0.869055 -0.849064 -0.835036 -0.817319 -0.783627 -0.743111 -0.724002 -0.712517 -0.701029 -0.680100 -0.678486 -0.671386 -0.655234 -0.617748 -0.605094 -0.580625 -0.562896 -0.556684 -0.552301 -0.544241 -0.532901 -0.524671 -0.516477 -0.489090 -0.487212 -0.482378 -0.465502 -0.459264 -0.447447 -0.427927 -0.426234 -0.419592 -0.417256 -0.416103 -0.415033 -0.410502 -0.402768 -0.395063 -0.389196 -0.381816 -0.379855 -0.376681 -0.375314 -0.372454 -0.367934 -0.363338 -0.358416 -0.353120 -0.345200 -0.335860 -0.335214 -0.332948 -0.329705 -0.327115 -0.320640 -0.315108 -0.306400 -0.304591 -0.303490 -0.301168 -0.279076 -0.242439 -0.239276 -0.232393 -0.229561 -0.224944 -0.222410 -0.206824 -0.185495 -0.183999 -0.179459 -0.054402 -0.046453 -0.043364 -0.039386 -0.035065 -0.026886 0.047200 0.056050 0.066316 0.074322 0.074735 0.076548 0.084726 0.088883 0.090834 0.096233 0.097939 0.102620 0.107792 0.112702 0.114125 0.117283 0.121310 0.123646 0.127209 0.131431 0.138013 0.138616 0.142534 0.150876 0.153347 0.156746 0.160503 0.161532 0.163625 0.167050 0.168477 0.174913 0.177471 0.178047 0.188752 0.190301 0.192508 0.194772 0.198833 0.209660 0.210651 0.220908 0.226446 0.228612 0.234281 0.235691 0.243776 0.247076 0.253238 0.258828 0.264230 0.269485 0.269898 0.281856 0.282742 0.290725 0.292289 0.297610 0.300803 0.304447 0.310269 0.313190 0.317013 0.322500 0.328691 0.332805 0.336352 0.345341 0.347948 0.350168 0.353374 0.355524 0.359922 0.365980 0.367673 0.374293 0.377178 0.382175 0.387102 0.387842 0.397262 0.398345 0.399771 0.408654 0.414826 0.418082 0.427182 0.430279 0.432049 0.434642 0.439496 0.444736 0.447714 0.451287 0.465177 0.466287 0.471282 0.479889 0.482403 0.489930 0.495920 0.496012 0.501486 0.510314 0.516823 0.521783 0.524309 0.528107 0.543951 0.553189 0.572086 0.580369 0.587393 0.598700 0.601421 0.606735 0.614315 0.618610 0.625534 0.636132 0.638651 0.646634 0.651680 0.663892 0.668937 0.677768 0.686494 0.695140 0.709835 0.727036 0.735114 0.749490 0.776609 0.789641 0.798385 0.822397 0.833047 0.839710 0.852834 0.870622 0.880498 0.889006 0.900853 0.908363 0.917471 0.925853 0.927278 0.932619 0.943581 0.945183 0.950093 0.954197 0.958241 0.971935 0.979850 0.989407 0.999033 1.016332 1.018491 1.038652 1.044240 1.051452 1.065690 1.080899 1.090467 1.097460 1.102844 1.111863 1.122527 1.128020 1.150498 1.157226 1.175789 1.181287 1.194787 1.200704 1.215177 1.235151 1.252346 1.262918 1.283074 1.300658 1.311659 1.315179 1.339304 1.356399 1.358815 1.401085 1.406656 1.423228 1.484461 1.500057 1.514910 1.547235 1.560102 1.606333 1.740027 1.784174 22.307925 22.319310 22.407296 22.463815 22.509398 22.516279 22.532378 22.540545 22.561984 22.570742 22.592510 22.610866 22.620097 22.622835 22.656397 22.661312 22.680214 22.684756 22.695085 22.722601 22.784050 31.480775 31.493913 31.530431 31.537655 31.568701 41.566867 41.576777 29.117565 29.117477 22.045126 22.044562 22.045654 22.048854 22.046989 15.956857 15.957260 15.957521 15.958700 15.957664 15.957988 15.958118 15.958432 15.955323 15.955755 15.956036 15.956843 15.955941 15.955475 15.955426 15.955706 15.957012 15.955562 15.953909 15.954117 15.954533 2.320344 2.487194 2.050689 1.863205 1.999286 1.923652 1.778790 1.497933 1.599893 1.615680 1.544548 1.597461 1.603506 1.632926 1.661499 1.668601 1.624857 1.571737 1.543096 1.544255 1.539362 1.424508 1.489119 1.494658 1.556105 1.371921 1.177887 1.329093 1.224127 1.005291 1.386619 1.192947 1.396294 1.317227 1.336823 1.326691 1.373162 1.415664 1.347503 1.537791 1.287235 1.313811 1.580623 1.233275 1.241138 1.388259 1.406469 1.328312 1.625316 1.436605 1.480915 1.440387 1.416833 1.333980 1.227761 1.476312 1.398293 1.449978 1.315424 1.405672 1.295120 1.408991 1.370609 1.366648 1.944476 2.161279 1.242207 1.230672 1.169848 2.121898 2.253028 1.685157 1.871708 1.626559 1.980720 1.452285 1.530617 2.072785 1.402055 1.744208 1.448179 1.156963 1.299872 1.406617 1.373354 1.245764 1.473440 1.367300 1.438784 1.553586 1.496325 1.534963 1.319268 1.454989 1.177808 1.445220 1.390973 1.299291 1.281092 1.239671 1.402187 1.386620 1.410385 1.436052 1.434756 1.317660 1.332974 1.423151 1.355675 1.337022 1.602791 1.471662 1.368121 1.377288 1.469349 1.419920 1.530768 1.453707 1.411792 1.406703 1.569389 1.247569 1.528258 1.404489 1.328274 1.463163 1.348120 1.506500 1.565203 1.427465 1.485038 1.458108 1.850105 1.563772 1.326281 1.575087 1.455886 1.506144 1.499339 1.581990 1.647862 1.676015 1.634408 1.876339 1.981597 1.653998 1.740512 2.086288 1.991780 1.750837 1.813813 1.982819 1.635855 1.813899 1.859804 1.763977 1.936471 1.852381 1.818314 2.105881 1.852407 2.359042 1.695746 2.011220 2.086237 2.298018 2.175892 2.084856 1.956500 2.466301 2.088631 2.251657 2.415249 2.323659 2.028123 2.129365 2.308324 2.019883 2.403735 1.905531 2.318396 2.277606 2.065917 2.382130 2.134319 1.992601 2.270175 2.157637 2.039621 2.195454 2.134437 1.988474 2.132097 2.657617 2.327975 2.217043 2.705830 2.344683 2.331071 2.308185 2.538570 1.959438 2.068880 2.385309 2.403662 2.128137 2.052618 2.081350 2.386688 2.245640 2.474102 2.436047 2.419557 2.567910 2.534555 2.580148 2.639963 2.758209 2.553762 2.604389 2.874916 2.816442 2.843903 2.780886 2.844089 2.973210 2.825255 2.863500 2.906414 2.877752 2.867413 2.806017 2.922297 2.851677 2.888571 2.900417 2.961183 2.914583 2.919992 2.911168 2.852242 2.989152 2.858151 2.803670 2.837248 2.747634 2.792342 2.700133 2.769392 2.753440 2.814960 2.681513 2.866470 2.694417 2.808456 2.841116 2.835641 2.879640 2.848365 2.963946 2.979955 2.949017 2.917209 2.922647 3.071057 2.991759 2.930768 2.933647 2.908379 2.887824 3.259576 3.333110 3.540343 3.738568 3.427467 4.043700 5.131435 5.261519 57.409453 57.408786 57.411281 57.404404 57.408200 57.408221 57.407141 57.408377 57.405229 57.399310 57.408037 57.383437 57.390804 57.395267 57.393593 57.371228 57.396904 57.395455 57.393170 57.383871 57.383889 80.073301 80.072965 80.070204 80.070908 80.070504 105.843035 105.841453 1.232914296734D+03 PT26667.500S 2017-04-11T01:33:28.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13245 0.85922 0.97061 0.84414 1.09266 1.20618 1.10621 0.22614 0.39705 0.37955 1.13244 0.85921 0.96983 0.84732 1.21445 1.04217 1.15105 0.37502 0.30627 0.32035 1.15918 0.83096 0.82096 0.70153 0.93995 1.01739 1.13658 0.04713 0.15250 0.34396 1.15913 0.83114 0.82296 0.69640 0.98782 1.11230 1.02697 0.14298 0.37760 0.20575 1.15942 0.83090 0.84583 0.82087 1.16252 0.97832 0.91728 0.46124 0.18364 0.17515 1.15902 0.83126 0.81165 0.72077 1.10069 0.99266 1.05177 0.30952 0.18873 0.23508 1.15973 0.83039 0.88927 0.72288 0.97459 1.03819 0.92859 0.25609 0.13951 0.07498 1.17424 0.81400 0.73344 0.59913 0.89049 0.84834 0.91185 0.11075 0.05211 0.12630 1.17424 0.81416 0.72511 0.63187 0.86614 0.88790 0.93360 0.08168 0.13349 0.23785 1.17422 0.81420 0.72443 0.62904 0.88151 0.88402 0.92653 0.13542 0.14238 0.17678 1.17427 0.81422 0.73612 0.61884 0.81280 0.91292 0.93463 0.07909 0.14026 0.17204 1.17444 0.81396 0.79026 0.21682 0.90427 0.83961 0.78223 0.04835 0.08827 0.12687 1.17448 0.81398 0.79398 0.18804 0.84757 0.79111 0.87643 0.04336 0.10231 0.09068 1.17426 0.81397 0.73377 0.59610 0.92118 0.90853 0.80838 0.19669 0.11554 0.00220 1.17421 0.81407 0.72145 0.70425 0.95301 0.86536 0.88272 0.24792 0.11634 0.13263 1.17423 0.81421 0.72889 0.65294 0.90039 0.91001 0.86232 0.16057 0.14791 0.15242 1.17436 0.81393 0.75646 0.36568 0.91982 0.76989 0.91382 -0.22111 0.19817 -0.17340 1.17424 0.81426 0.73456 0.60529 0.89250 0.92421 0.85250 0.11241 0.12042 0.09271 1.17435 0.81399 0.75627 0.53049 0.94716 0.76322 0.92450 0.21596 0.21313 0.02590 1.17435 0.81401 0.75101 0.53346 0.92535 0.77787 0.93477 0.11417 0.25270 0.16368 1.17438 0.81410 0.75704 0.50501 0.92556 0.75694 0.94211 0.02060 0.23458 0.10206 1.17438 0.81412 0.75551 0.50107 0.93746 0.76473 0.92393 0.15595 0.24471 -0.03410 1.17438 0.81414 0.75466 0.51789 0.91960 0.76907 0.93885 -0.00018 0.24004 0.12488 1.17438 0.81412 0.77790 0.20036 0.82428 0.88474 0.89036 0.03944 -0.08203 -0.04129 1.17423 0.81411 0.74702 0.50108 0.87845 0.90250 0.90071 0.18050 0.00540 0.20483 1.17424 0.81412 0.74556 0.50781 0.86815 0.92708 0.88129 0.14586 0.19349 0.11427 1.17439 0.81409 0.76673 0.49749 0.81604 0.94669 0.83824 0.18867 0.17219 0.15010 1.17440 0.81415 0.77048 0.46088 0.84991 0.86754 0.88392 0.19682 0.13779 0.17398 0.51894 0.19818 0.51687 0.23817 0.51787 0.24788 0.51758 0.24706 0.51495 0.22653 0.52241 0.26383 0.51792 0.21141 0.53138 0.21030 0.51077 0.21894 0.51656 0.28429 0.50206 0.19397 0.51194 0.22581 0.51892 0.24986 0.51141 0.22986 0.51242 0.23680 0.51888 0.25723 0.51561 0.22827 0.51793 0.23025 0.52191 0.24170 0.50488 0.22100 0.52058 0.24820 0.52158 0.25245 0.52108 0.24965 0.51969 0.23427 0.51838 0.26147 0.52310 0.23856 0.52284 0.23780 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.214209 -0.218110 -0.150133 -0.363037 -0.535149 -0.401150 -0.014223 -0.260654 -0.486015 -0.488539 -0.395195 0.214935 0.278062 -0.270605 -0.611956 -0.503884 0.482384 -0.323090 -0.364966 -0.441364 -0.232379 -0.237759 -0.253327 0.517745 -0.308842 -0.371857 -0.364618 -0.329885 0.282879 0.244963 0.234241 0.235357 0.258521 0.213757 0.270666 0.258313 0.270297 0.199149 0.303974 0.262243 0.231225 0.258739 0.250783 0.223897 0.256125 0.251824 0.236391 0.274126 0.231219 0.225963 0.229278 0.246043 0.220148 0.238345 0.239353 0.00000 -13.98172 -13.97242 -10.01855 -10.00699 -9.96435 -9.95566 -9.95508 -9.94981 -9.94653 -9.94416 -9.92172 -9.92022 -9.91995 -9.91407 -9.91390 -9.91196 -9.91191 -9.91140 -9.91133 -9.91007 -9.90884 -9.89851 -9.89829 -0.96810 -0.95210 -0.88203 -0.86905 -0.84906 -0.83504 -0.81732 -0.78363 -0.74311 -0.72400 -0.71252 -0.70103 -0.68010 -0.67849 -0.67139 -0.65523 -0.61775 -0.60509 -0.58062 -0.56290 -0.55668 -0.55230 -0.54424 -0.53290 -0.52467 -0.51648 -0.48909 -0.48721 -0.48238 -0.46550 -0.45926 -0.44745 -0.42793 -0.42623 -0.41959 -0.41726 -0.41610 -0.41503 -0.41050 -0.40277 -0.39506 -0.38920 -0.38182 -0.37985 -0.37668 -0.37531 -0.37245 -0.36793 -0.36334 -0.35842 -0.35312 -0.34520 -0.33586 -0.33521 -0.33295 -0.32970 -0.32712 -0.32064 -0.31511 -0.30640 -0.30459 -0.30349 -0.30117 -0.27908 -0.24244 -0.23928 -0.23239 -0.22956 -0.22494 -0.22241 -0.20682 -0.18550 -0.18400 -0.17946 -0.05440 -0.04645 -0.04336 -0.03939 -0.03507 -0.02689 0.04720 0.05605 0.06632 0.07432 0.07473 0.07655 0.08473 0.08888 0.09083 0.09623 0.09794 0.10262 0.10779 0.11270 0.11412 0.11728 0.12131 0.12365 0.12721 0.13143 0.13801 0.13862 0.14253 0.15088 0.15335 0.15675 0.16050 0.16153 0.16363 0.16705 0.16848 0.17491 0.17747 0.17805 0.18875 0.19030 0.19251 0.19477 0.19883 0.20966 0.21065 0.22091 0.22645 0.22861 0.23428 0.23569 0.24378 0.24708 0.25324 0.25883 0.26423 0.26949 0.26990 0.28186 0.28274 0.29072 0.29229 0.29761 0.30080 0.30445 0.31027 0.31319 0.31701 0.32250 0.32869 0.33281 0.33635 0.34534 0.34795 0.35017 0.35337 0.35552 0.35992 0.36598 0.36767 0.37429 0.37718 0.38218 0.38710 0.38784 0.39726 0.39835 0.39977 0.40865 0.41483 0.41808 0.42718 0.43028 0.43205 0.43464 0.43950 0.44474 0.44771 0.45129 0.46518 0.46629 0.47128 0.47989 0.48240 0.48993 0.49592 0.49601 0.50149 0.51031 0.51682 0.52178 0.52431 0.52811 0.54395 0.55319 0.57209 0.58037 0.58739 0.59870 0.60142 0.60673 0.61432 0.61861 0.62553 0.63613 0.63865 0.64663 0.65168 0.66389 0.66894 0.67777 0.68649 0.69514 0.70984 0.72704 0.73511 0.74949 0.77661 0.78964 0.79839 0.82240 0.83305 0.83971 0.85283 0.87062 0.88050 0.88901 0.90085 0.90836 0.91747 0.92585 0.92728 0.93262 0.94358 0.94518 0.95009 0.95420 0.95824 0.97193 0.97985 0.98941 0.99903 1.01633 1.01849 1.03865 1.04424 1.05145 1.06569 1.08090 1.09047 1.09746 1.10284 1.11186 1.12253 1.12802 1.15050 1.15723 1.17579 1.18129 1.19479 1.20070 1.21518 1.23515 1.25235 1.26292 1.28307 1.30066 1.31166 1.31518 1.33930 1.35640 1.35881 1.40108 1.40666 1.42323 1.48446 1.50006 1.51491 1.54724 1.56010 1.60633 1.74003 1.78417 22.30792 22.31931 22.40730 22.46381 22.50940 22.51628 22.53238 22.54054 22.56198 22.57074 22.59251 22.61087 22.62010 22.62284 22.65640 22.66131 22.68021 22.68476 22.69509 22.72260 22.78405 31.48078 31.49391 31.53043 31.53765 31.56870 41.56687 41.57678 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 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0.000014969 -0.000003195 0.000000981 0.000001263 0.000008044 -0.000011116 0.000018179 -0.000003270 -0.000002306 -0.000001565 0.000007075 -0.000002055 -0.000002725 0.000014018 -0.000000542 -0.000004552 -0.000027253 0.000016220 0.000010807 0.000001837 0.000002873 -0.000002132 -0.000003552 0.000007442 -0.000004086 0.000006469 -0.000011021 -0.000004664 -0.000004119 0.000004421 0.000005545 -0.000006783 -0.000020753 0.000026403 0.000004645 -0.000007500 -0.000001258 -0.000003919 0.000001827 0.000002763 0.000000196 0.000002164 -0.000006440 -0.000002003 -0.000007739 -0.000003096 -0.000003617 0.000003462 -0.000002206 0.000004402 0.000000614 -0.000005617 -0.000000819 0.000004074 0.000003726 354.2569999999997 AuxInfo=1/0/N:23,21,22,10,19,20,9,25,26,27,28,18,16,11,15,17,24,14,8,13,12,5,7,6,4,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,23.2,27.1,28.1/rA:55O1O1NNNNN2CCCCC3C3CCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s3s10;s1s3;s2s4s8;s5s12;s14;s4;s15;s6s16;s17;s17;s19;s20;s21s22;s6;s24;s24;s7s25;s7s26;s8;s9;s9;s10;s10;s11;s11;s14;s15;s15;s4;s16;s16;s5;s5;s18;s18;s19;s20;s6;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000001957 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H27N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2569999999997 0 1 AuxInfo=1/0/N:23,21,22,10,19,20,9,25,26,27,28,18,16,11,15,17,24,14,8,13,12,5,7,6,4,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,23.2,27.1,28.1/rA:55O1O1NNNNN2CCCCC3C3CCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s3s10;s1s3;s2s4s8;s5s12;s14;s4;s15;s6s16;s17;s17;s19;s20;s21s22;s6;s24;s24;s7s25;s7s26;s8;s9;s9;s10;s10;s11;s11;s14;s15;s15;s4;s16;s16;s5;s5;s18;s18;s19;s20;s6;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-390.inp" -scrdir="/scratch/" chk=000001957-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000001957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000071 0.093894 0.023344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.871784e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2734.3776068741 334 780 334 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C21H27N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2569999999997 AuxInfo=1/0/N:23,21,22,10,19,20,9,25,26,27,28,18,16,11,15,17,24,14,8,13,12,5,7,6,4,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,23.2,27.1,28.1/rA:55O1O1NNNNN2CCCCC3C3CCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s3s10;s1s3;s2s4s8;s5s12;s14;s4;s15;s6s16;s17;s17;s19;s20;s21s22;s6;s24;s24;s7s25;s7s26;s8;s9;s9;s10;s10;s11;s11;s14;s15;s15;s4;s16;s16;s5;s5;s18;s18;s19;s20;s6;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2251868 0.1375217 0.1194525 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= 24753 NPrTT= 125919 LenC2= 21662 LenP2D= 66226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 9.74D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 323 324 324 324 325 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1238.56896641829 -1238.44262135479 0.126345063496 -1238.85218876736 -0.409567412568 -1238.92757847643 -0.075389709067 -1239.04471414180 -0.117135665372 -1239.05198684340 -0.007272701602 -1239.05320331223 -0.001216468827 -1239.05354980760 -0.000346495372 -1239.05358237522 -0.000032567613 -1239.05361147232 -0.000029097101 -1239.05360950679 0.000001965523 -1239.05361274976 -0.000003242961 -1239.05361288693 -0.000000137177 -1239.05361298906 -0.000000102132 -1239.05361300270 -0.000000013632 -1239.05361300331 -0.000000000611 -1239.05361300340 -0.000000000089 -1239.05361300331 0.000000000090 -1239.05361300 18 1.232914968970e+03 -8.353721355111e+03 3.147375166264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1584105565. IVT= 358560 IEndB= 358560 NGot= 2818572288 MDV= 1253264244 LenX= 1253264244 LenY= 1253152247 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1583763113. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 4.50D+02 1.07D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.66D+02 2.54D+00. 165 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 8.03D-01 1.01D-01. 165 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 8.90D-04 3.24D-03. 105 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.22D-07 3.53D-05. 7 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 4.35D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 1.56D-15 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 775 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.749 8.070 235.175 18.330 15.530 250.215 489.405 8.526 418.065 63.286 42.211 510.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8100.600S 2017-04-11T01:51:18.000+02:00 -18.75780 -18.74220 -14.05970 -14.02907 -14.01567 -13.98172 -13.97242 -10.01853 -10.00696 -9.96435 -9.95565 -9.95507 -9.94982 -9.94652 -9.94415 -9.92171 -9.92023 -9.91997 -9.91407 -9.91390 -9.91196 -9.91190 -9.91140 -9.91133 -9.91006 -9.90885 -9.89852 -9.89829 -0.96809 -0.95210 -0.88203 -0.86905 -0.84906 -0.83504 -0.81731 -0.78362 -0.74311 -0.72400 -0.71252 -0.70103 -0.68011 -0.67849 -0.67139 -0.65523 -0.61775 -0.60509 -0.58063 -0.56290 -0.55669 -0.55231 -0.54424 -0.53290 -0.52467 -0.51647 -0.48909 -0.48721 -0.48238 -0.46550 -0.45926 -0.44745 -0.42792 -0.42623 -0.41959 -0.41726 -0.41610 -0.41503 -0.41050 -0.40277 -0.39506 -0.38919 -0.38181 -0.37986 -0.37668 -0.37531 -0.37246 -0.36793 -0.36333 -0.35842 -0.35312 -0.34520 -0.33585 -0.33521 -0.33294 -0.32970 -0.32711 -0.32064 -0.31510 -0.30640 -0.30459 -0.30349 -0.30117 -0.27908 -0.24243 -0.23925 -0.23240 -0.22957 -0.22495 -0.22240 -0.20682 -0.18550 -0.18400 -0.17947 -0.05440 -0.04646 -0.04336 -0.03938 -0.03507 -0.02689 0.04725 0.05607 0.06632 0.07433 0.07473 0.07654 0.08472 0.08888 0.09084 0.09623 0.09794 0.10263 0.10780 0.11270 0.11413 0.11728 0.12131 0.12367 0.12722 0.13144 0.13803 0.13863 0.14253 0.15088 0.15335 0.15674 0.16050 0.16153 0.16363 0.16707 0.16848 0.17490 0.17747 0.17805 0.18875 0.19031 0.19251 0.19477 0.19882 0.20968 0.21067 0.22092 0.22646 0.22862 0.23431 0.23571 0.24379 0.24711 0.25325 0.25883 0.26425 0.26947 0.26992 0.28182 0.28275 0.29074 0.29228 0.29759 0.30087 0.30447 0.31028 0.31319 0.31708 0.32250 0.32868 0.33285 0.33637 0.34534 0.34797 0.35015 0.35336 0.35555 0.35994 0.36599 0.36769 0.37430 0.37719 0.38217 0.38711 0.38783 0.39726 0.39834 0.39978 0.40865 0.41482 0.41809 0.42722 0.43029 0.43207 0.43466 0.43951 0.44475 0.44771 0.45129 0.46519 0.46630 0.47134 0.47988 0.48242 0.48998 0.49592 0.49601 0.50153 0.51033 0.51683 0.52180 0.52434 0.52812 0.54397 0.55323 0.57210 0.58037 0.58741 0.59871 0.60144 0.60674 0.61431 0.61860 0.62552 0.63615 0.63866 0.64664 0.65168 0.66389 0.66894 0.67776 0.68651 0.69515 0.70987 0.72702 0.73511 0.74951 0.77670 0.78968 0.79840 0.82242 0.83307 0.83972 0.85287 0.87061 0.88052 0.88903 0.90088 0.90838 0.91748 0.92586 0.92727 0.93263 0.94358 0.94520 0.95010 0.95421 0.95825 0.97192 0.97987 0.98942 0.99903 1.01633 1.01850 1.03864 1.04424 1.05145 1.06568 1.08094 1.09046 1.09746 1.10287 1.11188 1.12255 1.12805 1.15051 1.15722 1.17580 1.18129 1.19479 1.20072 1.21517 1.23516 1.25235 1.26292 1.28309 1.30068 1.31166 1.31519 1.33936 1.35640 1.35881 1.40111 1.40667 1.42324 1.48446 1.50005 1.51491 1.54725 1.56011 1.60640 1.74005 1.78422 22.30793 22.31931 22.40731 22.46383 22.50939 22.51629 22.53237 22.54055 22.56199 22.57074 22.59251 22.61087 22.62009 22.62284 22.65640 22.66131 22.68021 22.68476 22.69509 22.72260 22.78405 31.48078 31.49393 31.53043 31.53766 31.56870 41.56688 41.57682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.377304 -0.261065 -0.155045 -0.348353 -0.577865 -0.448315 -0.033594 -0.235354 -0.488748 -0.483113 -0.392220 0.271840 0.223836 -0.208135 -0.621496 -0.415166 0.500248 -0.348769 -0.350333 -0.432855 -0.237622 -0.231649 -0.248436 0.462221 -0.309201 -0.355274 -0.341702 -0.323494 0.288753 0.263635 0.224192 0.231105 0.270075 0.234486 0.280417 0.254756 0.252954 0.211808 0.345518 0.245851 0.234170 0.266933 0.300200 0.221965 0.226609 0.234583 0.233483 0.344115 0.234076 0.226800 0.231146 0.221244 0.226844 0.229687 0.231556 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 28 O O N N N N N C C C C C C C C C C C C C C C C C C C C C -0.377304 -0.261065 -0.155045 -0.002835 -0.010731 -0.104199 -0.033594 0.053399 -0.000922 0.018067 0.122682 0.271840 0.223836 0.046621 -0.156734 0.064856 0.500248 0.099805 -0.115750 -0.199372 -0.003546 -0.004849 -0.017290 0.462221 -0.087957 -0.128430 -0.112015 -0.091937 0.00000 -2.36522343e+00 -6.82005268e-02 3.23176043e-01 2.86749080e+02 8.07011866e+00 2.35175015e+02 1.83300269e+01 1.55296267e+01 2.50215055e+02 -9.4736 -3.9713 -0.5594 0.0002 0.0003 0.0005 8.8951 20.5594 29.5431 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7834 20.5178 29.3927 38.5262 40.3402 45.8179 56.8518 65.2713 74.7732 90.0777 107.3552 120.0508 149.1985 162.1861 176.4807 184.6793 195.5900 225.9493 240.5485 263.4279 271.9163 285.8902 296.3554 313.6317 333.7813 345.1386 362.7643 370.6103 381.8813 403.4199 409.7363 421.3698 493.3622 495.9546 512.2259 527.9197 572.6956 580.4007 591.8417 608.9185 617.3620 649.1052 652.9995 659.4309 676.7574 703.1234 706.7230 716.4744 734.4823 735.7749 759.2351 776.0650 811.9735 816.9634 820.6767 837.7313 846.6702 853.7874 866.5392 885.7741 896.1520 914.9572 924.8120 933.0432 940.4735 941.4738 952.8261 959.7685 961.1464 976.2993 982.4907 990.1738 996.5330 1004.1129 1025.9166 1049.0638 1065.3633 1075.1131 1080.4604 1087.8906 1091.4123 1106.8284 1110.9051 1125.3258 1127.5755 1139.9807 1171.3877 1172.3356 1177.0790 1185.1838 1186.5183 1215.6898 1220.3056 1226.6185 1243.3841 1246.5705 1269.7754 1285.4514 1285.9410 1294.8018 1307.1196 1308.7291 1322.1246 1328.3207 1330.9371 1334.8004 1337.9711 1345.3569 1350.0222 1358.6453 1365.2406 1380.0309 1417.9930 1422.5898 1440.3550 1445.8348 1457.1157 1464.8310 1468.8218 1473.4306 1481.0502 1483.3265 1485.8680 1502.5986 1531.7411 1542.0635 1578.6789 1589.0713 1604.4049 1611.2767 1621.4992 1638.1738 2936.4235 2984.4405 2990.0427 3011.4553 3013.6156 3016.7667 3025.9607 3033.6541 3034.7924 3056.6036 3088.5612 3091.5053 3099.1793 3110.7598 3111.9301 3114.7664 3120.7503 3127.1255 3136.4071 3139.6384 3147.8430 3163.5152 3165.2193 3390.4721 3423.3135 3456.7138 3593.2903 6.0325 4.9368 5.4564 5.0010 4.5457 5.0865 4.2985 5.5443 5.3313 4.0069 5.7770 3.1961 3.2042 4.3508 3.3500 3.6639 4.7781 4.8031 3.9243 2.7537 2.8297 4.1417 1.2386 3.3399 2.9447 3.8565 3.1028 3.0108 2.6380 2.8124 4.2485 3.9535 4.0084 3.3847 3.8328 2.7140 2.7118 3.1976 2.8383 1.7225 6.0949 1.3174 2.6801 5.8474 4.2387 2.3390 2.2266 3.2682 2.8045 1.7011 2.0311 1.9940 1.6504 4.4746 4.1235 2.4692 1.3772 1.2601 2.0789 2.8914 1.7709 1.7445 2.0459 2.5082 2.1983 1.4196 6.0396 1.5680 2.2050 1.3925 3.8709 5.9260 1.3561 2.1733 2.2002 2.0928 2.2246 1.5682 1.7633 1.7737 2.1118 2.5554 2.0513 3.0457 2.8810 1.3912 1.2809 1.0746 1.3915 1.5903 1.1545 2.7132 1.2443 1.3369 1.6253 1.2801 1.3647 1.4764 1.4045 1.7531 1.2853 1.3292 1.3942 1.2430 1.4032 1.4501 1.6157 1.7808 1.8609 1.5462 1.3782 7.9105 2.4615 3.6168 2.1510 1.1058 1.0930 1.3408 1.4839 1.0959 1.8628 1.1400 1.2158 2.7285 4.3718 1.8799 2.1576 5.9836 5.1483 6.0637 1.2555 4.3251 1.0683 1.0666 1.0602 1.0737 1.0856 1.0664 1.0760 1.0618 1.0862 1.1025 1.0977 1.1043 1.1008 1.1046 1.0877 1.0867 1.0892 1.0859 1.0911 1.0975 1.0957 1.0947 1.1013 1.0795 1.0791 1.0446 1.0982 0.0003 0.0012 0.0028 0.0044 0.0044 0.0063 0.0082 0.0139 0.0176 0.0192 0.0392 0.0271 0.0420 0.0674 0.0615 0.0736 0.1077 0.1445 0.1338 0.1126 0.1233 0.1994 0.0641 0.1936 0.1933 0.2707 0.2406 0.2436 0.2267 0.2697 0.4202 0.4136 0.5749 0.4905 0.5925 0.4457 0.5240 0.6346 0.5858 0.3763 1.3687 0.3270 0.6733 1.4981 1.1438 0.6813 0.6552 0.9885 0.8914 0.5426 0.6898 0.7076 0.6411 1.7596 1.6363 1.0210 0.5817 0.5412 0.9197 1.3366 0.8379 0.8604 1.0310 1.2865 1.1456 0.7413 3.2306 0.8510 1.2002 0.7820 2.2015 3.4232 0.7935 1.2910 1.3644 1.3570 1.4876 1.0680 1.2128 1.2368 1.4821 1.8444 1.4915 2.2724 2.1582 1.0652 1.0355 0.8702 1.1359 1.3161 0.9576 2.3626 1.0917 1.1851 1.4804 1.1720 1.2964 1.4374 1.3684 1.7316 1.2939 1.3413 1.4359 1.2921 1.4645 1.5222 1.7041 1.8991 1.9983 1.6816 1.5135 8.8763 2.9160 4.3126 2.6292 1.3620 1.3673 1.6951 1.8863 1.4018 2.4074 1.4778 1.5816 3.6296 6.0434 2.6338 3.1682 8.9022 7.8081 9.2753 1.9450 6.8386 5.4273 5.5975 5.5844 5.7371 5.8088 5.7183 5.8050 5.7571 5.8940 6.0686 6.1692 6.2184 6.2293 6.2978 6.2064 6.2115 6.2497 6.2564 6.3237 6.3743 6.3970 6.4548 6.5007 7.3114 7.4506 7.3540 8.3545 0.7270 0.9170 0.5405 0.0610 0.6237 5.8763 2.2266 0.5004 1.8010 1.4265 12.0531 3.6235 3.0588 0.3285 0.7380 2.9426 2.0932 3.2114 9.1220 5.3901 13.4614 2.1652 64.0177 10.2225 8.0323 7.9584 1.5160 2.4234 0.1366 0.0438 2.1487 8.6665 2.2539 5.6750 9.1630 27.4609 6.2042 72.4561 5.8265 261.6700 2.7644 121.3188 2.3713 5.8850 8.4201 20.2143 105.4907 11.5953 20.6835 83.6101 43.0391 10.4479 92.8008 2.8054 24.6842 2.6774 23.3222 0.0993 6.0770 4.5590 9.2050 10.5823 1.7164 1.8304 16.4225 7.5283 24.8306 1.3589 3.2576 0.1365 19.1433 0.1183 0.6624 11.3042 4.5204 0.1455 9.7583 8.3048 3.0977 1.4590 2.5392 7.6930 5.7218 14.3861 13.4668 4.9839 6.6978 1.2845 3.9492 8.0393 6.1241 0.2841 0.8969 83.5735 16.3467 10.1068 11.2479 6.1668 3.0326 5.3429 4.3193 3.6436 8.6944 1.1700 2.9446 2.5487 9.7850 33.9372 31.6850 24.5361 2.1343 2.0659 2.5308 40.0580 4.5313 39.2176 14.6518 2.9556 16.1536 36.7139 17.5024 6.4377 47.3570 154.9245 474.6728 71.0588 28.9233 2.1674 341.2650 7.0964 91.8727 120.5579 50.5906 29.2235 24.4333 8.7834 30.5765 12.3385 39.9720 24.8156 66.0357 13.8861 8.8843 8.6733 11.4522 18.2715 7.2096 14.0820 32.7793 1.9159 9.0709 28.6692 36.2592 14.1579 16.8889 95.5063 273.5905 9.3511 9.1125 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.03 0.05 -0.02 -0.07 0.01 -0.02 0.00 -0.01 -0.03 -0.01 0.04 -0.10 -0.05 0.07 -0.02 -0.02 0.01 -0.11 0.14 -0.15 -0.04 0.00 0.00 -0.03 0.03 -0.04 0.01 0.02 -0.06 0.01 0.02 -0.05 -0.03 -0.02 0.03 -0.03 -0.03 0.02 -0.04 -0.03 0.05 0.02 -0.02 0.10 -0.02 -0.04 0.06 0.09 -0.02 0.07 -0.03 -0.05 0.03 0.17 -0.01 0.07 0.08 -0.04 0.03 0.24 -0.02 0.04 0.15 -0.04 0.00 0.23 -0.03 0.00 -0.05 0.03 -0.04 -0.11 0.07 -0.08 -0.02 0.05 -0.05 -0.14 0.12 -0.13 -0.05 0.10 -0.11 -0.07 0.00 0.00 -0.03 0.02 -0.03 -0.06 0.05 -0.05 0.02 0.05 -0.09 0.04 0.00 -0.05 -0.01 0.04 -0.07 0.05 0.00 -0.06 -0.03 -0.02 0.01 0.02 -0.02 0.16 -0.01 -0.02 0.12 -0.04 0.02 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