Gaussian 09 GINC-KIMIK2023 CBGUSER 000090454 EM64L-G09RevD.01 16-Jun-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 272.2160999999998 0 1 AuxInfo=1/0/N:15,12,21,22,18,20,16,8,19,10,6,9,7,4,14,13,17,5,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,20.2/rA:44ONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s2s7;s2s8;s1s5;s7;s11;s13;s12;s13;s3s14;s14;s3s16;s17;s18;s20s21;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13307.inp" -scrdir="/scratch/" chk=000090454.chk nprocshared=4 mem=7GB #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 000090454 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 11 36 5 9 10 17 19 6 7 8 23 6 11 24 25 26 9 12 27 10 28 29 30 31 32 33 13 34 15 35 14 16 17 18 37 38 19 39 20 21 40 41 22 42 22 43 44 1.4243 0.9727 1.4877 1.4838 1.4827 1.3465 1.3526 1.5415 1.5471 1.54 1.0956 1.5447 1.5303 1.0992 1.0952 1.0977 1.5474 1.499 1.0999 1.5382 1.0963 1.0966 1.0985 1.0941 1.0972 1.0974 1.5081 1.0867 1.3373 1.0868 1.3953 1.3821 1.4106 1.4053 1.0845 1.0844 1.3801 1.0835 1.3922 1.3919 1.0823 1.0851 1.397 1.0885 1.3894 1.0857 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 11 5 5 9 17 6 6 6 7 7 8 2 2 2 6 6 11 4 4 4 5 5 25 4 4 4 9 9 12 4 4 4 10 10 28 2 2 2 7 7 30 2 2 2 8 8 32 1 1 1 5 5 13 7 7 15 11 11 14 13 13 17 12 12 37 13 13 19 3 3 14 14 14 21 3 3 16 17 17 22 18 18 22 20 20 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 9 10 10 19 7 8 23 8 23 23 6 11 24 11 24 24 5 25 26 25 26 26 9 12 27 12 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 5 13 34 13 34 34 15 35 35 14 16 16 17 18 18 37 38 38 19 39 39 14 20 20 21 40 40 16 41 41 22 42 42 22 43 43 21 44 44 108.1577 110.3456 107.9478 108.1033 118.2166 108.9378 107.4751 110.7668 107.1574 111.704 110.6377 111.0301 112.3674 107.929 111.8073 105.5752 107.7668 109.241 110.4053 109.2883 112.1942 109.2708 106.3699 108.3681 112.9037 107.3657 111.8531 107.665 108.4623 109.3112 110.3712 109.9302 109.8542 110.108 107.2459 111.9079 108.6013 110.6932 108.9944 111.9503 104.3558 111.4549 109.9203 109.7726 109.9146 110.183 105.4226 109.2276 109.4738 103.6586 111.8801 108.1501 114.0679 124.03 118.251 117.7068 121.8037 117.1733 121.0229 117.687 121.9825 120.3304 120.4117 121.6386 117.9496 117.1075 123.1609 119.7202 121.8433 120.0977 118.0589 120.399 124.2778 115.3206 124.1226 115.0443 120.8325 121.6209 119.7931 118.586 119.5744 120.2585 120.167 120.0163 119.9154 120.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 19 19 17 17 7 7 7 8 8 8 23 23 23 6 6 6 8 8 8 23 23 23 6 6 6 7 7 7 23 23 23 2 2 2 11 11 11 24 24 24 2 2 2 6 6 6 24 24 24 4 4 4 12 12 12 27 27 27 4 4 9 9 27 27 4 4 4 28 28 28 29 29 29 1 1 5 5 34 34 7 7 35 35 11 11 16 16 11 11 14 14 13 13 18 18 13 13 17 17 13 13 39 39 3 3 14 14 14 14 40 40 17 17 42 42 18 18 43 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 17 17 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 13 34 6 11 24 6 11 24 7 30 31 7 30 31 8 32 33 8 32 33 14 20 16 41 5 25 26 5 25 26 5 25 26 9 12 27 9 12 27 9 12 27 10 28 29 10 28 29 10 28 29 4 25 26 4 25 26 4 25 26 1 13 34 1 13 34 1 13 34 2 30 31 2 30 31 2 30 31 15 35 15 35 15 35 2 32 33 2 32 33 2 32 33 14 16 14 16 14 16 37 38 37 38 17 18 17 18 19 39 19 39 3 20 3 20 21 40 21 40 3 41 3 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 170.468 47.6509 -74.4277 51.8481 -74.2086 167.109 -66.087 167.8563 49.1739 -64.0123 175.6234 61.6207 53.8272 -66.5371 179.4602 54.3727 -67.7472 176.7308 -64.9937 172.8864 57.3645 0.0055 179.9938 0.0047 -179.7235 -63.8039 60.0257 176.691 51.9806 175.8102 -67.5245 172.9491 -63.2212 53.4441 52.1193 -72.3567 168.1497 -63.8693 171.6546 52.161 174.8048 50.3287 -69.1649 -63.3855 175.6838 57.582 53.5693 -67.3614 174.5368 175.5649 54.6341 -63.4677 10.6495 -112.1183 130.1653 137.0166 14.2489 -103.4675 -106.065 131.1672 13.4509 -178.3594 -56.9906 69.4606 56.0058 177.3746 -56.1741 -59.5818 61.7871 -171.7617 9.5086 129.6435 -115.431 134.6073 -105.2578 9.6677 -106.3275 13.8074 128.7329 -118.8241 62.473 118.6273 -60.0756 0.0346 -178.6683 9.274 131.3973 -112.8476 130.5188 -107.358 8.3971 -111.5853 10.5379 126.2931 -117.4318 62.584 121.3416 -58.6426 -1.8214 178.1944 -179.3586 0.67 -0.6492 179.3794 -179.9801 0.0149 0.0034 179.9985 179.9901 -1.2469 0.0058 178.7688 -0.0094 -179.998 179.9954 0.0069 -179.9976 0.6037 -0.0027 -179.4014 -0.0103 179.7029 -178.8179 0.8953 -179.9944 -0.0013 -0.0057 179.9875 -0.0029 -179.8788 179.4474 -0.4285 0.0002 179.9708 -179.993 -0.0224 0.0042 -179.9664 179.8802 -0.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14050 LenP2D= 45097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.75D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00401 0.00577 0.00623 0.00692 0.00813 0.01253 0.01596 0.01660 0.01966 0.02081 0.02099 0.02130 0.02150 0.02158 0.02181 0.02192 0.02211 0.02270 0.02278 0.02330 0.02348 0.02353 0.02393 0.02806 0.02913 0.02920 0.03383 0.03675 0.04031 0.04288 0.04563 0.04677 0.04707 0.05030 0.05097 0.05202 0.05264 0.05585 0.05688 0.05853 0.06550 0.07210 0.07507 0.07540 0.07897 0.08097 0.08255 0.08360 0.08717 0.08923 0.09269 0.09497 0.09999 0.11990 0.14010 0.14268 0.15290 0.15801 0.15998 0.16000 0.16000 0.16001 0.16004 0.16020 0.16044 0.16169 0.17518 0.17778 0.18661 0.20256 0.21992 0.22028 0.22400 0.22607 0.23726 0.24531 0.24629 0.25048 0.25304 0.26014 0.26684 0.27578 0.28507 0.29518 0.30787 0.31143 0.32162 0.32197 0.32620 0.32925 0.33725 0.33779 0.33889 0.33954 0.34013 0.34028 0.34098 0.34147 0.34166 0.34327 0.34692 0.34991 0.35204 0.35274 0.35309 0.35346 0.35418 0.35460 0.35559 0.35577 0.35928 0.37007 0.40429 0.42249 0.44658 0.45633 0.46302 0.46907 0.47411 0.48712 0.50183 0.52551 0.53380 0.53557 0.58606 RFO step: Lambda=-3.94605377D-08. 1 2 0.00082489 0.00000032 0.00000059 0.00000055 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 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 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 2.79936 1.87262 2.83469 2.82511 2.83277 2.62867 2.54510 2.93921 2.95856 2.93977 2.08740 2.95928 2.92941 2.09206 2.08869 2.08551 2.99171 2.85291 2.09535 2.97523 2.09068 2.09173 2.08694 2.08817 2.08717 2.08850 2.88660 2.09560 2.56515 2.08350 2.72795 2.64949 2.74868 2.71157 2.07098 2.07435 2.69683 2.06844 2.70624 2.63875 2.06692 2.07280 2.63682 2.06792 2.70400 2.07044 2.07019 1.89458 1.93911 1.87696 1.89298 2.04329 1.91714 1.90714 1.92052 1.87833 1.91516 1.92509 1.92300 1.94867 1.85162 1.98146 1.90182 1.85072 1.88126 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2.93918 2.95855 2.93978 2.08740 2.95921 2.92938 2.09207 2.08872 2.08551 2.99169 2.85289 2.09535 2.97524 2.09068 2.09173 2.08696 2.08816 2.08717 2.08848 2.88676 2.09562 2.56515 2.08350 2.72795 2.64950 2.74874 2.71158 2.07097 2.07436 2.69682 2.06845 2.70626 2.63873 2.06691 2.07280 2.63680 2.06793 2.70400 2.07044 2.07019 1.89474 1.93910 1.87694 1.89294 2.04328 1.91708 1.90718 1.92045 1.87842 1.91520 1.92506 1.92297 1.94871 1.85170 1.98145 1.90183 1.85061 1.88118 1.93726 1.93353 1.93735 1.92186 1.85333 1.84252 1.98970 1.88190 1.95272 1.90733 1.88739 1.88291 1.92503 1.91255 1.93544 1.93508 1.87316 1.95872 1.89088 1.90032 1.92764 1.91655 1.86716 1.92910 1.89315 1.87738 1.94420 1.94152 1.87606 1.81885 1.92949 1.89835 1.96823 1.91586 1.92920 2.18654 2.02719 2.06934 2.15734 2.06728 2.05849 2.05325 2.17007 2.05984 2.12534 2.12134 2.03651 2.09996 2.09145 2.09173 2.14922 2.04434 2.08962 2.11256 2.09262 2.07794 2.16206 2.02662 2.09450 2.10546 2.04507 2.13265 2.10518 2.09112 2.08688 2.09368 2.09936 2.09015 3.02073 0.90148 -1.21975 0.81730 -1.40138 2.87335 -1.25175 2.81276 0.80430 -1.17093 2.97931 0.95454 0.88845 -1.24450 3.01392 0.92455 -1.21164 3.04727 -1.17397 2.97303 0.94875 -0.00784 3.13510 -0.00515 3.14067 -1.21636 0.90863 2.96314 0.84054 2.96553 -1.26314 2.95663 -1.20157 0.85294 0.87530 -1.27497 2.91249 -1.19938 2.93354 0.83781 2.98866 0.83839 -1.25734 -1.14430 3.02258 0.96414 0.93670 -1.17960 3.04515 3.02560 0.90929 -1.14914 0.31433 -1.81061 2.42533 2.51466 0.38972 -1.65753 -1.71052 2.44772 0.40048 3.04519 -1.14468 1.01466 0.85855 2.95187 -1.17198 -1.22887 0.86444 3.02378 0.26047 2.37238 -1.85572 2.43406 -1.73721 0.31787 -1.75940 0.35252 2.40760 -2.15871 0.99983 2.03533 -1.08931 -0.06607 3.09248 0.22437 2.33038 -1.86003 2.33418 -1.84299 0.24979 -1.86993 0.23608 2.32886 -2.43595 0.69218 1.81888 -1.33616 -0.33306 2.79508 -3.12780 0.01562 -0.00353 3.13989 3.12144 -0.01254 -0.00676 -3.14075 -3.13399 -0.00266 -0.00508 3.12625 0.01382 -3.12916 -3.13489 0.00532 3.12482 -0.02962 -0.00914 3.11960 0.01185 -3.13412 -3.11948 0.01773 -3.14142 -0.00009 0.00147 -3.14038 0.00618 -3.14010 -3.12267 0.01423 -0.00465 3.13966 3.13721 -0.00166 0.00088 3.13977 -3.13603 0.00286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.003987 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.754863e-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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 11 36 5 9 10 17 19 6 7 8 23 6 11 24 25 26 9 12 27 10 28 29 30 31 32 33 13 34 15 35 14 16 17 18 37 38 19 39 20 21 40 41 22 42 22 43 44 1.4814 0.9909 1.5001 1.495 1.499 1.391 1.3468 1.5554 1.5656 1.5557 1.1046 1.566 1.5502 1.1071 1.1053 1.1036 1.5831 1.5097 1.1088 1.5744 1.1063 1.1069 1.1044 1.105 1.1045 1.1052 1.5275 1.1089 1.3574 1.1025 1.4436 1.402 1.4545 1.4349 1.0959 1.0977 1.4271 1.0946 1.4321 1.3964 1.0938 1.0969 1.3953 1.0943 1.4309 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 9 17 6 6 6 7 7 8 2 2 2 6 6 11 4 4 4 5 5 25 4 4 4 9 9 12 4 4 4 10 10 28 2 2 2 7 7 30 2 2 2 8 8 32 1 1 1 5 5 13 7 7 15 11 11 14 13 13 17 12 12 37 13 13 19 3 3 14 14 14 21 3 3 16 17 17 22 18 18 22 20 20 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 9 10 10 19 7 8 23 8 23 23 6 11 24 11 24 24 5 25 26 25 26 26 9 12 27 12 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 5 13 34 13 34 34 15 35 35 14 16 16 17 18 18 37 38 38 19 39 39 14 20 20 21 40 40 16 41 41 22 42 42 22 43 43 21 44 44 108.5515 111.1029 107.5417 108.4595 117.0716 109.8438 109.2709 110.0379 107.6205 109.7308 110.2993 110.1795 111.6505 106.0901 113.529 108.9661 106.0384 107.7881 110.9961 110.7806 111.0053 110.1128 106.1853 105.5711 114.0009 107.8184 111.89 109.2808 108.1377 107.8861 110.2957 109.5769 110.8938 110.8729 107.3233 112.2287 108.3318 108.8852 110.442 109.8191 106.9754 110.5319 108.4692 107.5656 111.3943 111.2418 107.4873 104.2138 110.5465 108.7623 112.7751 109.7699 110.5404 125.2804 116.1506 118.5621 123.6008 118.4512 117.9437 117.6441 124.3325 118.0221 121.7713 121.5442 116.6843 120.3168 119.8353 119.8454 123.1399 117.133 119.727 121.0386 119.9022 119.0552 123.8782 116.1154 120.006 120.6332 117.1765 122.1903 120.6183 119.8115 119.5697 119.9588 120.2841 119.757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 19 19 17 17 7 7 7 8 8 8 23 23 23 6 6 6 8 8 8 23 23 23 6 6 6 7 7 7 23 23 23 2 2 2 11 11 11 24 24 24 2 2 2 6 6 6 24 24 24 4 4 4 12 12 12 27 27 27 4 4 9 9 27 27 4 4 4 28 28 28 29 29 29 1 1 5 5 34 34 7 7 35 35 11 11 16 16 11 11 14 14 13 13 18 18 13 13 17 17 13 13 39 39 3 3 14 14 14 14 40 40 17 17 42 42 18 18 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 17 17 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 13 34 6 11 24 6 11 24 7 30 31 7 30 31 8 32 33 8 32 33 14 20 16 41 5 25 26 5 25 26 5 25 26 9 12 27 9 12 27 9 12 27 10 28 29 10 28 29 10 28 29 4 25 26 4 25 26 4 25 26 1 13 34 1 13 34 1 13 34 2 30 31 2 30 31 2 30 31 15 35 15 35 15 35 2 32 33 2 32 33 2 32 33 14 16 14 16 14 16 37 38 37 38 17 18 17 18 19 39 19 39 3 20 3 20 21 40 21 40 3 41 3 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 173.0157 51.589 -69.9482 46.8456 -80.2748 164.646 -71.7053 161.1743 46.0951 -67.0841 170.7158 54.7131 50.9124 -71.2878 172.7095 52.9913 -69.4049 174.6164 -67.2474 170.3564 54.3777 -0.4479 179.6287 -0.284 179.9578 -69.6721 52.0875 169.7965 48.1739 169.9335 -72.3575 169.4198 -68.8206 48.8884 50.1545 -73.0572 166.8736 -68.7115 168.0768 48.0077 171.2474 48.0357 -72.0334 -65.5482 173.1929 55.2577 53.6842 -67.5747 174.4901 173.3646 52.1057 -65.8295 17.9833 -103.7705 138.9334 144.0511 22.2972 -94.9988 -98.0267 140.2194 22.9234 174.5066 -65.5586 58.1712 49.2219 169.1566 -67.1135 -70.3824 49.5523 173.2822 14.9094 135.9022 -106.3531 139.4522 -99.5549 18.1897 -100.8134 20.1795 137.9241 -123.6056 57.3629 116.6871 -62.3444 -3.716 177.2524 12.8301 133.4972 -106.5987 133.7161 -105.6168 14.2873 -107.1619 13.5052 133.4093 -139.5562 39.6756 104.2275 -76.5406 -19.0754 160.1565 -179.2147 0.8876 -0.2044 179.8978 178.864 -0.6987 -0.3715 -179.9342 -179.5723 -0.1528 -0.2966 179.123 0.7771 -179.3014 -179.6319 0.2896 179.0495 -1.6832 -0.5118 178.7555 0.6703 -179.5805 -178.7493 1.0 -179.982 0.0018 0.0919 -179.9244 0.3533 -179.913 -178.92 0.8136 -0.2632 179.8904 179.7539 -0.0925 0.0432 179.8905 -179.6911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 AuxInfo=1/0/N:15,12,21,22,18,20,16,8,19,10,6,9,7,4,14,13,17,5,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,20.2/rA:44ONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s2s7;s2s8;s1s5;s7;s11;s13;s12;s13;s3s14;s14;s3s16;s17;s18;s20s21;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.739216 0.000000 4.925675 5.028387 0.000000 4.368180 2.600895 7.417767 0.000000 2.409497 1.487743 5.036185 2.516330 0.000000 2.886126 2.499798 6.534154 1.541525 1.544727 0.000000 4.808205 2.511896 7.279859 1.547086 2.983336 2.513514 0.000000 5.053919 2.496546 7.301705 1.539952 2.821509 2.484645 2.484061 0.000000 4.344716 1.483811 5.879032 2.509341 2.439285 2.842420 1.547424 2.934877 0.000000 4.799605 1.482695 6.013222 2.510795 2.402341 2.943574 2.831760 1.538174 2.401524 0.000000 1.424251 2.507546 4.278272 3.746039 1.530258 2.546396 3.870407 4.316601 3.090925 3.778973 0.000000 5.016751 3.686601 7.949750 2.538775 3.829324 3.119766 1.498954 3.843549 2.523521 4.280910 4.275615 0.000000 2.394815 2.969998 2.770865 4.934151 2.517197 3.890223 4.912739 5.176235 3.756214 4.231080 1.508140 5.458082 0.000000 3.473516 3.676844 2.409810 5.796902 3.618211 4.928494 5.422054 6.102397 4.089563 5.037820 2.537574 5.809181 1.395288 0.000000 6.305330 4.871569 9.119434 3.591861 5.150574 4.386994 2.505753 4.788302 3.575955 5.322549 5.581136 1.337292 6.715210 6.936472 0.000000 2.937364 3.509841 2.414262 5.504998 3.008823 4.434259 5.758966 5.434262 4.651399 4.418510 2.467484 6.507986 1.382092 2.417591 7.802373 0.000000 4.619518 4.667577 1.346501 7.004553 4.754821 6.175649 6.638563 7.106246 5.209612 5.871035 3.808158 7.129215 2.401197 1.410627 8.224742 2.763786 0.000000 3.900587 4.003384 3.683389 5.807314 4.052936 5.084138 5.133188 6.373806 3.890670 5.461785 2.935800 5.207366 2.449251 1.405304 6.182708 3.712239 2.442719 0.000000 4.212736 4.512327 1.352594 6.742975 4.293590 5.771026 6.874872 6.536553 5.614623 5.344514 3.727525 7.655327 2.356538 2.730268 8.908007 1.380135 2.316201 4.135187 0.000000 5.780008 5.676723 2.373045 8.005554 5.924645 7.283582 7.424148 8.166330 5.960149 6.904898 4.940526 7.783968 3.665560 2.403237 8.746347 4.155835 1.392181 2.775183 3.598214 0.000000 5.243054 5.164021 4.168323 7.004815 5.396870 6.406347 6.143484 7.554281 4.878176 6.574767 4.327658 6.107252 3.714601 2.427281 6.896670 4.844703 2.822011 1.391862 4.967124 2.413282 0.000000 6.048044 5.895582 3.658305 8.015600 6.201327 7.391911 7.219922 8.372329 5.829680 7.221000 5.158969 7.351177 4.183673 2.788706 8.167547 5.019840 2.434996 2.403442 4.751180 1.397010 1.389376 0.000000 5.024505 3.696406 8.459850 1.095625 3.477222 2.185033 2.201715 2.182015 3.481901 3.471965 4.619354 2.752745 5.909441 6.792722 3.538542 6.470601 8.038662 6.730984 7.747537 9.034232 7.916379 8.990478 0.000000 2.632421 2.104392 4.951226 3.099154 1.099205 2.122794 3.871093 2.982485 3.369122 2.523230 2.139272 4.832329 2.750086 4.038125 6.139455 2.699354 4.967002 4.763698 3.968528 6.255633 6.108287 6.746968 3.970993 0.000000 2.683831 3.198218 6.827405 2.180121 2.205375 1.095170 2.752624 3.451179 3.177442 3.904269 2.576675 2.790914 4.069743 4.968572 4.027318 4.831117 6.313916 4.895137 6.176213 7.332157 6.179138 7.285674 2.549535 2.939640 0.000000 3.077296 3.288764 6.973853 2.167719 2.170308 1.097658 3.468672 2.769106 3.871392 3.430156 3.147340 4.069662 4.418048 5.614757 5.264365 4.688649 6.787499 5.934458 6.042412 7.988811 7.296087 8.217818 2.472743 2.215872 1.755522 0.000000 5.865664 3.119799 7.975760 2.149195 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5.216727 3.765127 8.610640 2.579357 3.988563 3.193412 1.509696 3.889410 2.562750 4.326521 4.606107 0.000000 2.473071 3.092772 2.887083 5.043956 2.563140 3.958756 5.212796 5.208199 4.021015 4.263429 1.527522 5.901324 0.000000 3.742974 3.586178 2.502579 5.875595 3.591344 5.011142 5.692226 6.004334 4.257149 4.822895 2.618745 6.331369 1.443571 0.000000 6.538389 4.954574 9.832371 3.689960 5.324408 4.502688 2.547355 4.868996 3.628386 5.373082 5.927961 1.357417 7.183766 7.494057 0.000000 2.860913 3.968768 2.448123 5.749112 3.249234 4.588537 6.210082 5.693801 5.144565 4.811693 2.517873 7.007912 1.402049 2.438546 8.331151 0.000000 4.861351 4.742864 1.391035 7.147522 4.804354 6.298734 7.019513 7.076826 5.547181 5.774122 3.916761 7.744861 2.479524 1.454541 8.891390 2.775910 0.000000 4.362533 3.657461 3.776107 5.865222 3.986706 5.211761 5.308480 6.174997 3.812807 5.016184 3.099452 5.753112 2.545454 1.434903 6.761764 3.786894 2.477044 0.000000 4.238688 5.008288 1.346809 7.026124 4.547316 5.962291 7.406923 6.804308 6.207616 5.745281 3.841062 8.263580 2.454050 2.799228 9.557356 1.427102 2.335403 4.229757 0.000000 6.142274 5.676116 2.408908 8.168465 5.978777 7.452460 7.821470 8.093376 6.269627 6.697907 5.112783 8.485841 3.794254 2.496469 9.514630 4.207805 1.432082 2.838900 3.630342 0.000000 5.729216 4.794826 4.229060 7.062072 5.323750 6.541830 6.329467 7.303918 4.803875 6.043998 4.495226 6.720305 3.810491 2.464751 7.571272 4.900420 2.839622 1.396364 5.027641 2.447154 0.000000 6.503435 5.703044 3.696068 8.136961 6.196204 7.559501 7.531733 8.197146 5.965931 6.819304 5.346117 8.050111 4.306896 2.865011 8.940467 5.075202 2.456467 2.456130 4.790523 1.395346 1.430896 0.000000 4.965334 3.703693 8.677219 1.104602 3.487329 2.194690 2.199758 2.198300 3.482427 3.502876 4.719576 2.753393 6.018259 6.912287 3.622644 6.663909 8.202391 6.885939 7.980061 9.243815 8.086788 9.198602 0.000000 2.663761 2.096728 4.941079 3.080121 1.107073 2.191993 3.923964 2.911774 3.381956 2.483433 2.139378 4.970190 2.675996 3.856590 6.289163 2.863593 4.826830 4.567765 4.094415 6.103106 5.874796 6.543866 3.961101 0.000000 2.655143 3.144414 7.033000 2.207435 2.216945 1.105289 2.744185 3.504377 3.053270 3.931070 2.651926 2.831427 4.162880 5.134838 4.122371 4.947446 6.509298 5.164915 6.350035 7.607596 6.479785 7.599790 2.606969 3.035277 0.000000 2.889691 3.364899 7.031918 2.203430 2.204273 1.103604 3.516605 2.890659 3.885868 3.598573 3.150630 4.108043 4.404263 5.634682 5.351570 4.729572 6.822189 6.039208 6.108559 8.077503 7.405634 8.330790 2.478085 2.342188 1.766248 0.000000 5.936067 3.142989 8.461103 2.177841 3.937129 3.490233 1.108813 2.619714 2.212483 3.007630 5.051759 2.133277 6.061840 6.439925 2.640377 7.023026 7.689139 6.004782 8.141502 8.402352 6.896217 8.062310 2.589739 4.651065 3.804484 4.347328 0.000000 6.074965 3.356815 8.361492 2.199555 3.881495 3.503400 2.818885 1.106340 3.536640 2.223783 5.395215 4.143802 6.225576 6.912625 4.861344 6.740181 7.959732 6.968468 7.793858 8.886321 8.000131 8.909382 2.494805 3.998245 4.367869 3.846874 2.468833 0.000000 4.970082 3.181202 7.508368 2.190721 3.059526 2.729665 3.489187 1.106898 3.921494 2.223934 4.584121 4.740485 5.383160 6.360746 5.762808 5.609120 7.346298 6.748765 6.712313 8.476532 7.944898 8.742874 2.571220 2.794185 3.790397 2.645783 3.679794 1.782833 0.000000 5.361166 2.119700 6.667648 3.360770 3.410133 3.888092 2.224236 3.541834 1.104361 2.744580 4.058941 3.150240 4.620008 4.555940 3.907528 5.758257 5.709547 3.924891 6.651733 6.216956 4.640922 5.768807 4.280957 4.198997 4.149593 4.928298 2.363311 3.844102 4.555185 0.000000 3.990154 2.127305 6.213077 3.145348 2.662009 3.031328 2.216680 3.919006 1.105013 3.388286 2.820022 2.574834 3.720389 3.850042 3.655740 4.998182 5.235843 3.210341 6.078526 5.913613 4.229778 5.508980 4.035135 3.710604 2.899517 4.119727 3.031822 4.552808 4.751645 1.775739 0.000000 4.911251 2.125087 5.711260 3.372357 2.717327 3.561892 3.919797 2.228754 3.380904 1.104481 3.992209 5.366343 4.159121 4.786757 6.456758 4.401107 5.520414 5.259285 5.185643 6.512817 6.274992 6.845580 4.286143 2.321318 4.558806 3.906412 4.099406 2.885128 2.384079 3.669839 4.224505 0.000000 5.752888 2.113887 6.659961 3.184266 3.372909 3.940850 3.061016 2.227348 2.588039 1.105184 4.611590 4.538074 4.963313 5.251419 5.384988 5.605199 6.126738 5.242456 6.400673 6.855258 6.071878 6.836700 4.083765 3.537722 4.752288 4.616417 2.868336 2.383258 3.034512 2.440095 3.636324 1.781828 0.000000 2.116820 2.764459 4.946903 3.965268 2.189913 2.913726 3.820690 4.737634 2.886076 4.199226 1.108943 4.066199 2.179855 2.745521 5.308593 3.418495 4.174371 2.695729 4.614588 5.155620 4.038965 5.106956 4.817875 3.066680 2.614180 3.678364 4.833173 5.683494 5.167011 3.714241 2.170773 4.624235 4.854295 0.000000 4.533477 3.941695 8.318446 2.903096 3.810440 2.961454 2.227548 4.365518 2.911096 4.755015 4.125569 1.102538 5.516573 6.025136 2.118787 6.623176 7.474539 5.495647 7.925279 8.272985 6.540301 7.879097 3.083720 4.838257 2.249332 3.824695 3.106832 4.832221 5.068717 3.693857 2.560289 5.699575 5.151132 3.500010 0.000000 0.990949 4.513060 4.883042 5.266643 3.268602 3.763969 5.712489 5.958275 5.078892 5.657307 2.027430 5.915192 2.588520 3.696566 7.197558 2.897694 4.691534 4.350179 4.114175 5.926469 5.633148 6.320026 5.904321 3.517213 3.477151 3.853466 6.772208 7.035817 5.946637 6.004682 4.540899 5.729708 6.566705 2.438328 5.143280 0.000000 6.991250 5.854442 10.491218 4.582938 6.089121 5.202764 3.543890 5.870243 4.517140 6.391408 6.508408 2.147126 7.805357 8.093782 1.095913 8.983966 9.512559 7.291872 10.229017 10.102089 8.056337 9.463744 4.417888 7.091936 4.630312 5.998853 3.733569 5.903866 6.708028 4.822604 4.337058 7.460728 6.446501 5.787891 2.461860 7.559992 0.000000 7.333488 5.251339 10.313616 4.011064 5.842648 5.097977 2.819383 4.916832 3.935066 5.426431 6.611169 2.146294 7.777998 8.026501 1.097701 8.904565 9.369122 7.277375 10.078683 9.934393 8.002767 9.333654 3.922176 6.735402 4.912607 5.935531 2.451388 4.671991 5.871153 3.971606 4.195618 6.526431 5.244956 6.059883 3.109741 8.043922 1.867200 0.000000 2.561464 4.215069 3.418582 5.550608 3.197141 4.294361 6.269006 5.500826 5.440244 4.882722 2.703137 7.062503 2.165832 3.439443 8.415147 1.094572 3.869356 4.698940 2.188484 5.300796 5.898879 6.155068 6.351266 2.599563 4.710584 4.185036 7.106048 6.577470 5.226673 6.184117 5.369399 4.425280 5.811623 3.744713 6.642707 2.725525 9.062640 9.012423 0.000000 4.046416 3.232088 4.684606 5.130953 3.559469 4.547719 4.445516 5.651553 3.044892 4.678230 2.772713 4.733785 2.805132 2.195467 5.718869 4.188708 3.475117 1.093765 4.919255 3.932314 2.151656 3.441063 6.096293 4.360042 4.372464 5.468206 5.195142 6.415110 6.310760 3.264378 2.257943 5.129953 4.920215 2.059166 4.452538 4.153491 6.212397 6.287516 4.931265 0.000000 4.886380 5.846420 2.077878 7.716555 5.297270 6.633723 8.246759 7.392837 7.130786 6.413632 4.709435 9.148946 3.444820 3.896059 10.464273 2.192122 3.317975 5.325837 1.096878 4.485549 6.086367 5.739484 8.619613 4.672887 7.083158 6.624070 8.963436 8.376227 7.155885 7.598940 7.066702 5.722503 7.106702 5.569239 8.807623 4.750011 11.151250 10.977273 2.520420 6.006828 0.000000 6.995307 6.602754 2.579866 9.122009 6.887323 8.395112 8.834364 8.946592 7.283946 7.517310 6.049435 9.550322 4.641717 3.470100 10.585828 4.796850 2.163297 3.932669 3.921898 1.094296 3.455746 2.184344 10.202844 6.894230 8.598949 8.958306 9.385298 9.730636 9.267843 7.202289 6.979673 7.218522 7.656921 6.179249 9.347101 6.736940 11.188739 10.981683 5.860554 5.026209 4.570469 0.000000 6.386348 5.249730 5.324327 7.337194 5.896645 6.959178 6.397197 7.682362 4.949269 6.491529 5.145506 6.624127 4.702400 3.455442 7.306298 5.887838 3.935213 2.161342 6.104017 3.434198 1.095628 2.189785 8.313951 6.575308 6.802917 7.905041 6.892547 8.286376 8.430454 4.651860 4.313370 6.868717 6.401218 4.502998 6.493499 6.316201 7.712959 7.702119 6.842864 2.472285 7.170818 4.360151 0.000000 7.577185 6.657596 4.573156 9.085924 7.241027 8.581883 8.380059 9.130378 6.819249 7.725254 6.417580 8.854964 5.402377 3.960410 9.650486 6.141420 3.451619 3.442060 5.757836 2.165367 2.191709 1.095498 10.144170 7.604846 8.601688 9.384533 8.842112 9.782772 9.720214 6.503267 6.364544 7.768291 7.638451 6.118657 8.723395 7.369065 10.141051 9.994828 7.227365 4.334543 6.647727 2.530838 2.515291 0.000000 0.5002606 0.1803231 0.1572175 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= 257 257 257 258 258 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13915 LenP2D= 44421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.40D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 259 259 259 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.292682956897 -920.418974021932 -0.126291065035 -920.620026061780 -0.201052039848 -920.627999123677 -0.007973061897 -920.635695664849 -0.007696541172 -920.637071173963 -0.001375509114 -920.637166815499 -0.000095641537 -920.637184223906 -0.000017408407 -920.636670430248 0.000513793658 -920.636671847690 -0.000001417442 -920.636671514595 0.000000333096 -920.636672045971 -0.000000531376 -920.636672063293 -0.000000017322 -920.636672066428 -0.000000003135 -920.636672066860 -0.000000000432 -920.636672066884 -0.000000000025 -920.636672066883 0.000000000001 -920.636672067 17 9.175092356362e+02 -5.797291829833e+03 2.131440993064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.91177818e-01 -4.57383534e-01 -2.12348778e-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 8 7 7 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 -0.016456958 0.028928398 -0.023680719 0.008757119 -0.001520388 0.001269644 0.014562787 0.033765735 0.009223239 0.009572975 0.005268078 0.002866355 -0.003407799 0.005749020 -0.006460446 -0.011125651 0.001201477 -0.006941461 -0.011401624 -0.005747616 -0.004409644 -0.012773888 0.003333031 -0.000734082 0.007491412 -0.000771218 0.008181498 0.005807929 0.005339429 0.007631591 0.000893066 -0.009532259 0.017158290 0.003589434 0.008247290 0.004735246 -0.034472959 0.007576997 -0.009150412 -0.014405007 -0.007449364 -0.006590907 -0.007188045 -0.011826124 -0.001739250 -0.009943951 0.001811435 -0.007708157 -0.000630460 -0.004879558 -0.000936355 0.002055430 -0.027886486 -0.000942289 0.034677526 0.003651375 0.015452745 0.026341430 -0.026934080 0.011061612 -0.020336080 -0.004079056 -0.010174140 0.023584947 0.008808992 0.011863959 -0.004281159 -0.002290290 -0.001866873 0.006209529 0.003714640 0.004870723 0.001665899 -0.003891272 -0.005213548 -0.001951444 0.002927693 -0.003874446 -0.005949804 -0.002427381 0.002590912 -0.006540105 -0.000891313 0.003123033 -0.003036922 0.005514620 -0.003218063 0.001663420 0.000849649 0.005155406 0.004294820 -0.000515007 -0.006306995 0.005933313 0.003812701 -0.001332398 0.003019895 -0.006043696 0.003526804 0.000225868 -0.016000080 0.009097463 0.006371808 0.003343777 -0.007808199 0.011163962 -0.001901985 -0.009797268 -0.002880833 -0.007230617 -0.003758416 -0.005272475 -0.001842041 0.006509116 -0.005726912 0.002645243 -0.002414966 -0.008026451 0.004398283 -0.003420258 0.002687557 0.007572215 0.001920744 0.002975378 0.005098821 0.001638688 -0.002428263 -0.005982224 -0.001452881 0.004691287 -0.003916843 0.002055102 0.034677526 0.010094473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.663398780768 -920.663421394957 -0.000022614189 -920.663420529684 0.000000865273 -920.663421667332 -0.000001137648 -920.663421693391 -0.000000026059 -920.663421701720 -0.000000008329 -920.663421702499 -0.000000000779 -920.663421702545 -0.000000000046 -920.663421702577 -0.000000000032 -920.663421703 9 9.159436389664e+02 -5.721257074358e+03 2.094460218537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.769412 -13.995028 -13.992034 -9.963774 -9.940794 -9.934930 -9.931094 -9.930991 -9.926480 -9.920563 -9.918507 -9.912950 -9.912337 -9.912060 -9.911560 -9.905761 -9.904917 -9.904648 -9.904461 -9.893922 -9.892193 -9.889338 -0.937730 -0.863081 -0.856005 -0.773676 -0.746755 -0.734029 -0.702557 -0.694075 -0.682580 -0.672845 -0.659815 -0.627343 -0.578014 -0.571997 -0.567860 -0.558751 -0.547947 -0.522771 -0.504267 -0.477986 -0.476074 -0.463459 -0.457734 -0.447845 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31.589529 41.527106 29.118039 22.045889 22.048093 15.957968 15.953667 15.954989 15.957574 15.953826 15.952836 15.957248 15.958076 15.954934 15.954204 15.955813 15.953190 15.954097 15.957670 15.958311 15.955929 15.957465 15.956599 15.956625 2.494249 1.811305 1.611449 1.581410 1.620142 1.522924 1.498595 1.503467 1.673953 1.641076 1.517837 1.608475 1.545047 1.540950 1.486218 1.426860 1.441351 1.501867 1.236570 1.179794 1.543892 1.415486 1.242998 1.179577 1.090162 1.132757 1.239843 1.377967 1.238875 1.293921 1.394201 1.345238 1.121412 1.262664 1.313695 1.247076 1.228068 1.257803 1.217884 1.320450 1.322454 1.379594 1.226902 1.558247 1.101467 1.365405 1.414624 1.694332 1.286459 1.397804 1.438545 1.633155 1.633794 1.195194 1.376131 1.880865 1.786300 1.555684 1.463993 1.365585 1.526281 1.747537 1.500268 1.258472 1.186508 1.201131 1.300791 1.326365 1.268241 1.510264 1.250746 1.233688 1.293819 1.400491 1.359787 1.252300 1.630967 1.244297 1.293239 1.245038 1.523717 1.470988 1.425180 1.132971 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2.772425 2.871212 2.946219 2.699177 2.625215 2.653153 2.911177 2.726391 2.763152 2.803786 2.865835 2.941217 2.828506 2.998540 2.980192 2.997755 2.882711 3.163155 3.039106 3.016831 2.981874 3.740602 3.140390 4.779569 4.384664 57.409486 57.403940 57.408061 57.406654 57.409253 57.400424 57.407514 57.415940 57.395654 57.404970 57.387923 57.399100 57.396255 57.397497 57.386882 57.388646 57.397319 57.396757 57.381223 80.068783 80.069635 105.846713 9.159436389664D+02 PT5736.500S 2017-06-16T20:08:50.000+02:00 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 O N N 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 -0.421778 -0.006678 -0.003125 -0.138867 -0.042009 -0.562124 -0.105587 -0.502565 -0.574923 -0.478065 -0.389645 -0.080366 0.450948 0.189659 -0.647150 -0.284862 -0.041124 -0.380951 -0.426891 -0.327846 -0.298215 -0.225651 0.241743 0.250439 0.255869 0.224040 0.215036 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1.22477 1.22756 1.24574 1.26360 1.26535 1.31483 1.34571 1.37047 1.38729 1.40230 1.42080 1.47874 1.49733 1.49985 1.54242 1.73239 1.79602 22.31301 22.41945 22.48022 22.50332 22.54999 22.57082 22.60647 22.61190 22.61678 22.63446 22.66371 22.67947 22.68512 22.69441 22.69629 22.70367 22.71475 22.75579 22.78564 31.55001 31.58953 41.52711 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 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0.68819 0.89780 0.88801 0.76511 0.12205 0.17360 0.07628 1.17449 0.81405 0.76213 0.43650 0.82799 0.84952 0.89523 0.14293 0.09421 0.07394 1.17441 0.81379 0.75695 0.40281 0.87715 0.92311 0.77510 -0.13898 -0.14082 0.14189 1.17433 0.81373 0.74964 0.50624 0.89108 0.91757 0.80036 -0.14461 -0.07072 0.13715 1.17445 0.81424 0.75197 0.60827 0.83243 0.85977 0.91804 0.21462 0.20617 0.25101 1.17434 0.81399 0.74828 0.55725 0.90127 0.93223 0.79470 0.09137 0.09012 0.23789 1.17439 0.81381 0.76283 0.41382 0.89640 0.87553 0.80390 0.09459 0.03847 0.19048 1.17436 0.81394 0.75272 0.55451 0.91860 0.90834 0.79047 0.13365 0.06854 0.23382 1.17442 0.81413 0.76786 0.50520 0.88211 0.93177 0.76925 0.17177 0.15780 0.21056 1.17441 0.81400 0.75613 0.54833 0.91426 0.91712 0.77558 0.17955 0.01745 0.21498 1.17441 0.81410 0.75384 0.54199 0.88917 0.93756 0.77870 0.02309 0.16205 0.20207 1.17442 0.81414 0.75534 0.54162 0.89419 0.92950 0.77984 0.06066 0.05522 0.22233 0.51755 0.25921 0.51952 0.21477 0.51614 0.24645 0.51462 0.25691 0.51712 0.27353 0.51484 0.26746 0.51495 0.26927 0.51671 0.24958 0.51998 0.26312 0.51720 0.25092 0.51783 0.24840 0.51956 0.27023 0.51649 0.25883 0.48700 0.16396 0.51334 0.27141 0.51311 0.26944 0.51154 0.22518 0.51809 0.27592 0.51685 0.24693 0.51185 0.22695 0.51604 0.25551 0.51551 0.25309 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 O N N 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 -0.449103 -0.021892 -0.022240 -0.121204 -0.058546 -0.530340 -0.123088 -0.484558 -0.535041 -0.460382 -0.333093 -0.070995 0.414596 0.225242 -0.630963 -0.341446 -0.064208 -0.348954 -0.384866 -0.311813 -0.276978 -0.227255 0.223240 0.265705 0.237418 0.228468 0.209347 0.217704 0.215776 0.233714 0.216899 0.231880 0.233767 0.210212 0.224687 0.349045 0.215251 0.217453 0.263280 0.205994 0.236226 0.261199 0.228456 0.231406 0.00000 -8.98992591e-01 -4.28744370e-01 -1.64075693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2850 -1.0898 -0.4170 2.5657 -138.8202 -122.8032 -128.6237 -5.8047 -6.1100 -1.1193 -8.7378 7.2791 1.4587 -5.8047 -6.1100 -1.1193 0.1155 6.1139 -9.3006 26.1992 -35.9024 24.4677 8.8811 -6.3739 4.7591 -20.6714 -7186.8978 -1949.1587 -916.2811 -368.2278 -56.8320 -190.1114 77.6354 -127.1301 102.3329 -1423.0575 -1296.4787 -513.2568 -41.8890 -7.3872 -30.0672 0 -920.6634217 3.286E-9 1.049E-5 -6.4963729,5.4118674,1.0845055,-4.3156841,-4.5426539,-0.8321355 C01 [X(C19H22N2O1)] -0.8989926 -0.4287444 -0.1640757 @ 0.000009425 -0.000010877 0.000037382 0.000001502 -0.000003552 -0.000007826 0.000000673 -0.000001938 0.000002039 0.000035157 -0.000007167 -0.000000521 -0.000011416 -0.000001881 -0.000004569 -0.000001684 -0.000001809 0.000004648 -0.000015550 0.000002359 -0.000007041 -0.000008976 0.000026722 -0.000004568 0.000002654 -0.000019357 0.000017241 -0.000001809 -0.000010389 0.000019719 -0.000024431 0.000032450 -0.000039521 0.000015021 0.000002653 -0.000003782 0.000020843 -0.000002197 0.000024018 -0.000002336 0.000012264 -0.000006244 0.000009190 -0.000006976 -0.000002754 -0.000001447 0.000000525 0.000010830 -0.000011680 0.000005275 0.000002860 0.000022265 -0.000013739 0.000016699 -0.000000709 -0.000002191 0.000002369 -0.000001352 -0.000016719 0.000007289 -0.000010903 0.000004827 -0.000006038 0.000006179 0.000012832 0.000004530 0.000001494 0.000003120 -0.000006253 0.000007887 -0.000000140 -0.000014852 0.000003016 -0.000011451 -0.000010653 0.000000368 -0.000001068 -0.000001131 -0.000001712 -0.000003307 -0.000005957 -0.000003283 -0.000002191 -0.000003308 0.000003188 -0.000005221 0.000004248 -0.000005539 -0.000012910 0.000000395 -0.000015548 0.000012232 -0.000002501 -0.000001854 0.000002149 -0.000002485 -0.000005979 0.000002445 -0.000014909 0.000000771 0.000008604 -0.000004054 -0.000004039 0.000007349 -0.000002416 -0.000009186 -0.000005647 -0.000010127 0.000001169 -0.000002781 -0.000000654 -0.000001153 -0.000000762 -0.000004457 0.000000186 -0.000003318 -0.000005824 0.000005054 0.000000317 0.000002784 -0.000004362 0.000001883 0.000006711 -0.000000883 0.000008114 0.000002027 0.000002512 0.000001681 0.000004604 -0.000002722 -0.000000215 0.000002050 272.2160999999998 AuxInfo=1/0/N:15,12,21,22,18,20,16,8,19,10,6,9,7,4,14,13,17,5,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,20.2/rA:44ONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s2s7;s2s8;s1s5;s7;s11;s13;s12;s13;s3s14;s14;s3s16;s17;s18;s20s21;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000090454 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:15,12,21,22,18,20,16,8,19,10,6,9,7,4,14,13,17,5,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,20.2/rA:44ONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s2s7;s2s8;s1s5;s7;s11;s13;s12;s13;s3s14;s14;s3s16;s17;s18;s20s21;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14088.inp" -scrdir="/scratch/" chk=000090454-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 000090454 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000580 0.000102 0.076043 0.026060 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.948163e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.1897969489 264 616 264 79 79 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:15,12,21,22,18,20,16,8,19,10,6,9,7,4,14,13,17,5,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,20.2/rA:44ONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s2s7;s2s8;s1s5;s7;s11;s13;s12;s13;s3s14;s14;s3s16;s17;s18;s20s21;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752282 0.000000 5.078891 5.362059 0.000000 4.323186 2.599143 7.654886 0.000000 2.392732 1.500052 5.208363 2.521837 0.000000 2.806642 2.514585 6.709134 1.555365 1.565986 0.000000 4.893599 2.555785 7.783535 1.565603 3.073568 2.554111 0.000000 4.995847 2.526151 7.436740 1.555660 2.819149 2.536998 2.519071 0.000000 4.376317 1.494982 6.410430 2.507614 2.469811 2.819604 1.583145 2.990170 0.000000 4.799359 1.499035 6.192441 2.530485 2.419242 3.015773 2.852923 1.574423 2.429250 0.000000 1.481356 2.523697 4.412466 3.833681 1.550176 2.606450 4.074556 4.354838 3.186791 3.793004 0.000000 5.216727 3.765127 8.610641 2.579357 3.988563 3.193412 1.509697 3.889410 2.562750 4.326521 4.606108 0.000000 2.473071 3.092773 2.887083 5.043956 2.563140 3.958756 5.212796 5.208199 4.021016 4.263429 1.527522 5.901325 0.000000 3.742974 3.586178 2.502580 5.875594 3.591344 5.011142 5.692226 6.004334 4.257149 4.822895 2.618745 6.331369 1.443571 0.000000 6.538388 4.954574 9.832372 3.689959 5.324408 4.502688 2.547355 4.868996 3.628386 5.373082 5.927961 1.357416 7.183766 7.494057 0.000000 2.860914 3.968768 2.448123 5.749112 3.249233 4.588537 6.210083 5.693801 5.144565 4.811692 2.517873 7.007912 1.402049 2.438546 8.331151 0.000000 4.861351 4.742865 1.391035 7.147522 4.804354 6.298734 7.019513 7.076826 5.547180 5.774122 3.916761 7.744861 2.479524 1.454541 8.891390 2.775910 0.000000 4.362533 3.657461 3.776108 5.865222 3.986706 5.211760 5.308480 6.174997 3.812807 5.016184 3.099452 5.753111 2.545455 1.434903 6.761764 3.786894 2.477044 0.000000 4.238688 5.008289 1.346808 7.026124 4.547316 5.962291 7.406923 6.804308 6.207616 5.745281 3.841062 8.263581 2.454049 2.799228 9.557356 1.427101 2.335403 4.229758 0.000000 6.142274 5.676116 2.408908 8.168464 5.978777 7.452460 7.821470 8.093376 6.269627 6.697907 5.112783 8.485841 3.794254 2.496469 9.514630 4.207804 1.432082 2.838901 3.630342 0.000000 5.729215 4.794826 4.229061 7.062072 5.323750 6.541830 6.329467 7.303918 4.803874 6.043997 4.495226 6.720305 3.810491 2.464751 7.571272 4.900420 2.839623 1.396364 5.027641 2.447154 0.000000 6.503435 5.703044 3.696068 8.136961 6.196204 7.559500 7.531733 8.197146 5.965931 6.819304 5.346117 8.050111 4.306896 2.865010 8.940467 5.075202 2.456467 2.456130 4.790523 1.395347 1.430896 0.000000 4.965333 3.703693 8.677220 1.104603 3.487330 2.194690 2.199758 2.198301 3.482427 3.502876 4.719576 2.753394 6.018259 6.912287 3.622644 6.663909 8.202391 6.885939 7.980061 9.243815 8.086788 9.198601 0.000000 2.663762 2.096728 4.941079 3.080121 1.107072 2.191993 3.923964 2.911774 3.381955 2.483432 2.139378 4.970190 2.675996 3.856590 6.289162 2.863593 4.826830 4.567764 4.094415 6.103106 5.874795 6.543866 3.961101 0.000000 2.655143 3.144414 7.033001 2.207435 2.216945 1.105289 2.744184 3.504377 3.053269 3.931070 2.651926 2.831427 4.162880 5.134838 4.122370 4.947446 6.509297 5.164914 6.350035 7.607596 6.479785 7.599789 2.606969 3.035277 0.000000 2.889692 3.364900 7.031919 2.203430 2.204273 1.103605 3.516605 2.890659 3.885868 3.598573 3.150630 4.108044 4.404263 5.634682 5.351570 4.729572 6.822189 6.039208 6.108559 8.077503 7.405634 8.330790 2.478085 2.342188 1.766249 0.000000 5.936067 3.142989 8.461103 2.177841 3.937129 3.490232 1.108813 2.619714 2.212484 3.007630 5.051759 2.133276 6.061840 6.439925 2.640377 7.023026 7.689139 6.004782 8.141502 8.402352 6.896217 8.062310 2.589739 4.651065 3.804484 4.347328 0.000000 6.074965 3.356814 8.361492 2.199554 3.881494 3.503400 2.818884 1.106339 3.536640 2.223782 5.395214 4.143801 6.225576 6.912624 4.861343 6.740180 7.959732 6.968467 7.793857 8.886320 8.000130 8.909381 2.494805 3.998244 4.367868 3.846873 2.468832 0.000000 4.970083 3.181202 7.508368 2.190721 3.059526 2.729665 3.489187 1.106898 3.921494 2.223934 4.584122 4.740485 5.383161 6.360746 5.762808 5.609120 7.346298 6.748765 6.712313 8.476532 7.944899 8.742873 2.571220 2.794185 3.790398 2.645783 3.679794 1.782833 0.000000 5.361166 2.119699 6.667648 3.360769 3.410133 3.888091 2.224236 3.541834 1.104361 2.744580 4.058941 3.150240 4.620008 4.555940 3.907528 5.758257 5.709547 3.924891 6.651733 6.216956 4.640922 5.768807 4.280957 4.198997 4.149592 4.928298 2.363311 3.844102 4.555186 0.000000 3.990154 2.127304 6.213077 3.145347 2.662009 3.031327 2.216680 3.919006 1.105013 3.388286 2.820022 2.574834 3.720389 3.850042 3.655740 4.998182 5.235843 3.210341 6.078526 5.913613 4.229778 5.508980 4.035135 3.710603 2.899516 4.119727 3.031821 4.552806 4.751644 1.775738 0.000000 4.911251 2.125086 5.711261 3.372356 2.717327 3.561891 3.919796 2.228754 3.380904 1.104480 3.992209 5.366343 4.159121 4.786758 6.456757 4.401107 5.520414 5.259285 5.185644 6.512817 6.274992 6.845581 4.286142 2.321317 4.558806 3.906411 4.099406 2.885127 2.384078 3.669839 4.224504 0.000000 5.752888 2.113887 6.659961 3.184266 3.372910 3.940850 3.061015 2.227348 2.588039 1.105185 4.611591 4.538074 4.963313 5.251419 5.384988 5.605199 6.126738 5.242456 6.400674 6.855258 6.071878 6.836700 4.083766 3.537722 4.752288 4.616417 2.868336 2.383258 3.034512 2.440095 3.636324 1.781828 0.000000 2.116820 2.764459 4.946904 3.965268 2.189914 2.913726 3.820690 4.737634 2.886076 4.199226 1.108944 4.066199 2.179856 2.745521 5.308593 3.418496 4.174372 2.695729 4.614589 5.155621 4.038965 5.106956 4.817874 3.066680 2.614180 3.678365 4.833173 5.683493 5.167011 3.714241 2.170773 4.624235 4.854295 0.000000 4.533477 3.941695 8.318446 2.903097 3.810441 2.961454 2.227549 4.365518 2.911095 4.755015 4.125569 1.102539 5.516574 6.025135 2.118786 6.623176 7.474539 5.495646 7.925279 8.272985 6.540301 7.879097 3.083720 4.838257 2.249331 3.824696 3.106832 4.832221 5.068718 3.693857 2.560289 5.699574 5.151132 3.500009 0.000000 0.990948 4.513061 4.883042 5.266643 3.268601 3.763969 5.712489 5.958275 5.078891 5.657306 2.027429 5.915192 2.588520 3.696566 7.197557 2.897694 4.691533 4.350179 4.114175 5.926469 5.633148 6.320026 5.904320 3.517213 3.477151 3.853466 6.772208 7.035816 5.946637 6.004681 4.540899 5.729707 6.566705 2.438328 5.143280 0.000000 6.991249 5.854441 10.491219 4.582938 6.089121 5.202763 3.543891 5.870242 4.517139 6.391407 6.508408 2.147126 7.805357 8.093781 1.095913 8.983966 9.512559 7.291872 10.229017 10.102090 8.056337 9.463744 4.417888 7.091936 4.630312 5.998853 3.733568 5.903866 6.708027 4.822604 4.337058 7.460728 6.446501 5.787890 2.461859 7.559991 0.000000 7.333488 5.251339 10.313617 4.011064 5.842648 5.097976 2.819383 4.916832 3.935066 5.426431 6.611170 2.146293 7.777999 8.026501 1.097702 8.904565 9.369123 7.277375 10.078683 9.934394 8.002767 9.333654 3.922176 6.735402 4.912607 5.935532 2.451387 4.671991 5.871153 3.971606 4.195618 6.526431 5.244955 6.059882 3.109741 8.043922 1.867200 0.000000 2.561464 4.215069 3.418582 5.550608 3.197140 4.294361 6.269006 5.500827 5.440244 4.882722 2.703137 7.062503 2.165831 3.439443 8.415147 1.094572 3.869355 4.698940 2.188484 5.300795 5.898878 6.155068 6.351266 2.599563 4.710584 4.185036 7.106048 6.577469 5.226673 6.184116 5.369399 4.425280 5.811623 3.744713 6.642706 2.725525 9.062640 9.012423 0.000000 4.046416 3.232088 4.684607 5.130952 3.559469 4.547718 4.445516 5.651553 3.044891 4.678229 2.772713 4.733785 2.805132 2.195466 5.718868 4.188708 3.475117 1.093765 4.919255 3.932314 2.151656 3.441063 6.096293 4.360041 4.372463 5.468206 5.195142 6.415109 6.310760 3.264378 2.257942 5.129953 4.920214 2.059165 4.452537 4.153490 6.212397 6.287516 4.931264 0.000000 4.886380 5.846420 2.077878 7.716555 5.297270 6.633723 8.246759 7.392837 7.130785 6.413631 4.709435 9.148946 3.444820 3.896060 10.464272 2.192122 3.317975 5.325838 1.096878 4.485549 6.086367 5.739484 8.619613 4.672887 7.083158 6.624070 8.963436 8.376227 7.155885 7.598940 7.066701 5.722503 7.106702 5.569239 8.807623 4.750011 11.151250 10.977272 2.520420 6.006828 0.000000 6.995306 6.602754 2.579866 9.122008 6.887323 8.395111 8.834364 8.946592 7.283945 7.517309 6.049435 9.550322 4.641716 3.470099 10.585827 4.796850 2.163297 3.932669 3.921898 1.094295 3.455746 2.184344 10.202844 6.894229 8.598948 8.958305 9.385298 9.730635 9.267843 7.202288 6.979673 7.218522 7.656921 6.179248 9.347100 6.736939 11.188738 10.981682 5.860553 5.026209 4.570469 0.000000 6.386347 5.249730 5.324327 7.337194 5.896644 6.959177 6.397198 7.682362 4.949268 6.491528 5.145506 6.624126 4.702400 3.455442 7.306298 5.887838 3.935212 2.161342 6.104017 3.434198 1.095628 2.189784 8.313951 6.575307 6.802917 7.905041 6.892547 8.286375 8.430453 4.651860 4.313370 6.868717 6.401218 4.502997 6.493499 6.316200 7.712959 7.702119 6.842863 2.472285 7.170817 4.360150 0.000000 7.577185 6.657596 4.573157 9.085924 7.241027 8.581883 8.380060 9.130379 6.819249 7.725254 6.417580 8.854964 5.402378 3.960410 9.650486 6.141420 3.451619 3.442061 5.757837 2.165367 2.191710 1.095498 10.144170 7.604846 8.601688 9.384534 8.842112 9.782772 9.720214 6.503267 6.364545 7.768292 7.638452 6.118657 8.723395 7.369066 10.141051 9.994829 7.227365 4.334544 6.647727 2.530838 2.515291 0.000000 C19H22N2O 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 0 272.2160999999998 AuxInfo=1/0/N:15,12,21,22,18,20,16,8,19,10,6,9,7,4,14,13,17,5,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,20.2/rA:44ONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s2s7;s2s8;s1s5;s7;s11;s13;s12;s13;s3s14;s14;s3s16;s17;s18;s20s21;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5002606 0.1803231 0.1572175 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= 15576 NPrTT= 79134 LenC2= 13915 LenP2D= 44421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.40D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 259 259 259 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.349357642422 -920.464078570545 -0.114720928123 -920.640324613735 -0.176246043191 -920.651922620932 -0.011598007197 -920.661453046101 -0.009530425169 -920.663485078873 -0.002032032772 -920.663616076505 -0.000130997631 -920.663632547468 -0.000016470963 -920.663407987576 0.000224559891 -920.663408808327 -0.000000820750 -920.663408643388 0.000000164939 -920.663409151738 -0.000000508350 -920.663409176857 -0.000000025119 -920.663409178213 -0.000000001356 -920.663409178688 -0.000000000475 -920.663409178743 -0.000000000055 -920.663409178738 0.000000000005 -920.663409179 17 9.159436118730e+02 -5.721257154974e+03 2.094460336973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135291. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.65D+02 1.27D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.50D+02 2.69D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 4.64D-01 6.36D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.67D-04 1.26D-03. 81 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 4.50D-08 1.94D-05. 6 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 5.11D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.04D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 617 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.800 7.277 247.425 -22.945 -2.048 151.302 431.318 20.305 521.514 -66.961 -0.202 262.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5177.900S 2017-06-16T20:30:50.000+02:00 -18.76941 -13.99503 -13.99206 -9.96378 -9.94080 -9.93493 -9.93110 -9.93098 -9.92647 -9.92056 -9.91851 -9.91295 -9.91234 -9.91205 -9.91155 -9.90576 -9.90491 -9.90464 -9.90446 -9.89393 -9.89219 -9.88934 -0.93773 -0.86308 -0.85601 -0.77367 -0.74675 -0.73402 -0.70256 -0.69407 -0.68258 -0.67284 -0.65981 -0.62734 -0.57801 -0.57200 -0.56786 -0.55875 -0.54795 -0.52277 -0.50426 -0.47799 -0.47607 -0.46346 -0.45773 -0.44784 -0.44056 -0.43141 -0.42002 -0.40741 -0.39339 -0.38837 -0.38410 -0.37488 -0.37216 -0.36895 -0.36059 -0.35774 -0.35336 -0.34525 -0.33968 -0.33096 -0.32292 -0.31613 -0.31358 -0.31129 -0.30489 -0.30161 -0.29381 -0.28572 -0.27200 -0.26658 -0.26402 -0.23221 -0.22953 -0.22677 -0.20732 -0.20153 -0.16649 -0.08595 -0.04940 -0.02552 -0.02319 0.03217 0.04087 0.06110 0.06845 0.08561 0.09919 0.10150 0.10722 0.10976 0.11154 0.11484 0.11761 0.12198 0.12626 0.13070 0.13796 0.13883 0.14671 0.14980 0.15608 0.15931 0.16503 0.16966 0.17427 0.17537 0.18447 0.18869 0.19284 0.19349 0.19613 0.20857 0.21002 0.21599 0.22590 0.22787 0.23930 0.24312 0.25052 0.25480 0.25706 0.26084 0.26496 0.26665 0.27562 0.28036 0.28560 0.29813 0.30185 0.30682 0.30953 0.31415 0.31874 0.32800 0.33289 0.33659 0.34221 0.34666 0.35059 0.35802 0.36148 0.36396 0.37085 0.37531 0.37985 0.38503 0.38941 0.39349 0.39722 0.40466 0.41316 0.41549 0.41913 0.42449 0.43507 0.44020 0.44159 0.45045 0.45708 0.46299 0.46935 0.47519 0.48316 0.49025 0.50385 0.51216 0.51975 0.53872 0.54209 0.55078 0.56288 0.57077 0.57512 0.58883 0.59425 0.60199 0.61618 0.62363 0.63127 0.63609 0.64697 0.65787 0.67202 0.68318 0.69336 0.72111 0.73364 0.75677 0.77520 0.78345 0.81381 0.82820 0.84226 0.84955 0.86467 0.88170 0.89448 0.90250 0.91809 0.92761 0.93599 0.95056 0.96852 0.97680 0.97921 0.98897 0.99671 1.00656 1.02718 1.04185 1.05504 1.08842 1.09791 1.10969 1.12170 1.12658 1.13673 1.15025 1.15515 1.17626 1.18542 1.20133 1.21677 1.22476 1.22757 1.24572 1.26360 1.26536 1.31482 1.34571 1.37047 1.38727 1.40229 1.42080 1.47874 1.49732 1.49984 1.54243 1.73237 1.79600 22.31301 22.41945 22.48022 22.50332 22.54999 22.57083 22.60647 22.61190 22.61678 22.63447 22.66371 22.67947 22.68513 22.69441 22.69629 22.70367 22.71475 22.75580 22.78565 31.55001 31.58950 41.52711 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 O N N 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 -0.449120 -0.021931 -0.022248 -0.121696 -0.058670 -0.530137 -0.122478 -0.484616 -0.535204 -0.460027 -0.333120 -0.071191 0.414684 0.225174 -0.630885 -0.341563 -0.064183 -0.348941 -0.384873 -0.311836 -0.276957 -0.227192 0.223332 0.265734 0.237405 0.228431 0.209287 0.217727 0.215813 0.233724 0.216903 0.231836 0.233676 0.210270 0.224664 0.349040 0.215243 0.217431 0.263276 0.205968 0.236208 0.261224 0.228423 0.231391 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 O N N C C C C C C C C C C C C C C C C C C C -0.100080 -0.021931 -0.022248 0.101636 0.207064 -0.064300 0.086809 -0.051076 -0.084576 0.005486 -0.122850 0.153473 0.414684 0.225174 -0.198210 -0.078287 -0.064183 -0.142973 -0.148665 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263.9892 288.6061 327.1082 328.9561 340.1293 366.3100 372.7619 414.9102 424.2596 453.0849 472.2725 492.1236 512.6709 526.4630 556.6335 570.5625 591.5639 604.9632 630.4341 658.5489 661.8058 742.1964 751.6255 766.7430 790.9068 799.2460 807.5747 808.9354 833.9691 849.4207 851.4102 868.6849 882.3449 912.2239 924.5800 937.0972 943.8572 956.3091 962.1882 967.0173 973.1657 996.1031 1001.5833 1003.0747 1013.8214 1017.6881 1025.8539 1040.8841 1054.0944 1069.1584 1077.1046 1083.6576 1118.3470 1138.7821 1142.1777 1161.2993 1174.2290 1191.9478 1199.5126 1219.2339 1227.6570 1239.7468 1249.7915 1253.9341 1255.5106 1284.9030 1287.9400 1292.1948 1302.1390 1307.7336 1308.9415 1314.1173 1319.4856 1329.7879 1337.1647 1341.1977 1345.4051 1372.9578 1379.4374 1384.2439 1429.5878 1431.1619 1452.0705 1458.9183 1465.1000 1469.0614 1476.9672 1509.6167 1552.8278 1578.9343 1622.4359 1649.5992 2976.2939 2980.1611 2982.9632 2999.6260 3003.0043 3005.5208 3006.9629 3035.2345 3040.1747 3059.9483 3063.1430 3069.8831 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