Gaussian 09 GINC-KIMIK2029 CBGUSER 000205589 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 278.2420999999998 0 1 AuxInfo=1/0/N:19,20,13,14,23,21,22,16,15,17,18,11,10,7,9,8,6,12,3,2,5,4,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,21.3,22.3/rA:50NCC3C3C3C3CCCC3C3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s3;s2;s1s7;s4;s5;s8;s1;s1;s10;s11s15;s12;s12;s13;s14;s17;s18;s21s22;s2;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5408.inp" -scrdir="/scratch/" chk=000205589.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205589 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 9 13 14 4 6 8 24 5 6 7 5 10 11 25 9 26 27 12 28 29 30 31 15 32 16 33 17 18 19 34 35 20 36 37 16 38 39 21 40 22 41 42 43 44 45 46 47 23 48 23 49 50 1.4989 1.5019 1.501 1.5203 1.5247 1.5369 1.1179 1.4814 1.3524 1.4876 1.4276 1.3838 1.3872 1.0744 1.5425 1.1113 1.1102 1.5042 1.1096 1.1103 1.1129 1.1105 1.4075 1.0864 1.4063 1.0867 1.4039 1.4032 1.5296 1.1113 1.1136 1.5296 1.1112 1.1137 1.3954 1.0885 1.0885 1.3971 1.0877 1.3974 1.0884 1.099 1.0958 1.0942 1.0988 1.0961 1.0941 1.3987 1.0887 1.3984 1.0888 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 4 4 4 6 6 8 5 5 6 2 2 5 3 3 4 2 2 3 3 3 3 9 9 26 2 2 2 12 12 28 1 1 1 7 7 30 4 4 15 5 5 16 8 8 17 1 1 1 19 19 34 1 1 1 20 20 36 10 10 16 11 11 15 12 12 21 12 12 22 13 13 13 42 42 43 14 14 14 45 45 46 17 17 23 18 18 23 21 21 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 13 14 14 6 8 24 8 24 24 6 7 7 5 10 10 4 11 11 3 25 25 9 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 15 32 32 16 33 33 17 18 18 19 34 35 34 35 35 20 36 37 36 37 37 16 38 38 15 39 39 21 40 40 22 41 41 42 43 44 43 44 44 45 46 47 46 47 47 23 48 48 23 49 49 22 50 50 110.9874 111.5106 111.3059 102.2003 112.551 109.8491 112.6709 109.4779 109.8455 109.1425 123.1637 127.6938 108.9391 130.2252 120.8295 108.1037 131.341 120.5553 111.6055 120.19 128.2045 110.8576 111.1826 110.3667 109.0443 110.3586 104.8682 111.4793 109.5299 109.4767 110.2785 110.8808 104.9909 108.6637 109.3466 113.3513 108.7912 110.3006 106.2855 118.3324 121.352 120.3156 118.4031 121.0864 120.5104 120.1368 120.3403 119.5228 109.9693 112.8387 108.2321 110.1805 108.9357 106.5442 110.0144 112.8166 108.102 110.2122 108.9697 106.5838 120.9465 119.249 119.8044 120.9328 119.2995 119.7677 120.1171 120.0235 119.8595 120.1191 119.9792 119.9017 110.7199 112.0046 111.1271 106.7767 108.0185 107.9987 110.7203 112.0085 111.1052 106.7989 108.0238 107.9903 120.2415 119.8368 119.9217 120.2457 119.8132 119.9412 119.7537 120.1178 120.1285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 6 6 8 8 24 24 4 4 8 8 24 24 4 4 4 6 6 6 24 24 24 6 6 7 7 5 5 7 7 5 5 5 6 6 6 2 2 10 10 2 2 5 5 3 3 4 4 3 3 3 26 26 26 27 27 27 2 2 28 28 29 29 4 4 32 32 5 5 33 33 8 8 18 18 8 8 17 17 1 1 1 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 10 10 38 38 12 12 40 40 12 12 41 41 17 17 48 48 18 18 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 5 5 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 30 31 7 30 31 19 34 35 19 34 35 20 36 37 20 36 37 5 10 5 10 5 10 3 25 3 25 3 25 12 28 29 12 28 29 12 28 29 4 11 4 11 2 25 2 25 9 26 27 9 26 27 3 11 3 11 15 32 15 32 16 33 16 33 1 30 31 1 30 31 1 30 31 17 18 17 18 17 18 16 38 16 38 15 39 15 39 21 40 21 40 22 41 22 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 11 39 11 39 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 50 -81.5609 159.8227 41.4433 153.7244 35.108 -83.2713 160.2113 -76.332 41.3161 -74.9584 48.4982 166.1464 -73.7091 49.8064 167.4062 161.7546 -74.7299 42.87 0.9079 179.9903 122.0242 -58.8934 -115.2436 63.8388 -0.898 179.1003 -121.9314 58.0669 115.522 -64.4797 173.2957 50.9679 -63.6498 -71.7785 165.8938 51.2761 50.5615 -71.7663 173.616 0.0638 -179.9764 -179.9508 0.009 0.5512 -179.4468 -179.4332 0.5687 -77.3547 161.1696 45.2313 102.6278 -18.8479 -134.7862 -0.6443 179.3907 -179.8284 0.2067 -179.2184 0.7575 -0.2292 179.7467 179.9912 -0.0985 -0.0532 179.8571 -179.2306 -60.2647 55.9475 -56.5064 62.4594 178.6717 58.1788 177.1446 -66.6431 -82.2886 97.6357 39.6072 -140.4685 155.462 -24.6136 0.1076 -179.891 -179.8685 0.1328 -0.0683 179.929 -179.9791 0.0182 -179.9502 0.0569 0.1248 -179.8681 179.9293 -0.169 -0.1459 179.7558 -50.5339 68.5253 -170.5811 -175.5307 -56.4714 64.4222 67.9288 -173.0119 -52.1183 -51.2774 67.8128 -171.317 -176.2998 -57.2096 63.6606 67.074 -173.8357 -52.9656 0.0422 -179.9551 -179.9592 0.0435 -0.0271 179.9523 179.9658 -0.0548 0.0693 -179.9378 -179.8324 0.1605 -0.0503 179.9433 179.9703 -0.036 0.0292 -179.9645 -179.9637 0.0426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 15526 LenP2D= 47602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.09D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00245 0.00311 0.00370 0.00373 0.00426 0.00484 0.00701 0.00775 0.00901 0.01192 0.01432 0.01496 0.01502 0.01619 0.01727 0.01897 0.02041 0.02047 0.02079 0.02082 0.02083 0.02088 0.02104 0.02108 0.02113 0.02116 0.02119 0.02140 0.02166 0.02187 0.03858 0.04038 0.04116 0.04178 0.04509 0.04589 0.04790 0.05142 0.05384 0.05396 0.05418 0.05482 0.05499 0.05536 0.05631 0.05671 0.06681 0.09106 0.09223 0.09372 0.09408 0.09479 0.12628 0.12781 0.12861 0.12901 0.12932 0.13216 0.14189 0.15625 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16040 0.16050 0.16222 0.18399 0.19647 0.20477 0.21812 0.21908 0.22000 0.22001 0.22021 0.22296 0.22519 0.22665 0.23510 0.24162 0.24457 0.24747 0.24887 0.25037 0.27740 0.28398 0.28897 0.29475 0.29591 0.29767 0.31453 0.31791 0.32114 0.32220 0.32234 0.32323 0.32357 0.32463 0.32500 0.32573 0.32590 0.32638 0.32738 0.33336 0.33372 0.33596 0.33806 0.33876 0.34138 0.34216 0.34343 0.34600 0.34661 0.34959 0.34972 0.34987 0.35020 0.35051 0.35103 0.35140 0.35215 0.35322 0.36802 0.37428 0.41602 0.41651 0.41663 0.43315 0.45188 0.45243 0.45718 0.45916 0.46407 0.46939 0.48531 0.52236 RFO step: Lambda=-3.64225111D-07. 1 2 3 0.00157644 0.00000147 0.00000000 0.00000209 0.00000190 0.00000190 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 2.80785 2.81329 2.81296 2.88428 2.88028 2.96357 2.10127 2.80547 2.59697 2.85414 2.69879 2.65366 2.67105 2.06568 2.93910 2.08662 2.09509 2.87557 2.09251 2.08899 2.08710 2.11286 2.68282 2.07254 2.67610 2.07182 2.68271 2.68059 2.91150 2.11772 2.09070 2.91187 2.11679 2.08856 2.67719 2.07090 2.07140 2.66928 2.07466 2.67181 2.07316 2.08594 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0.00010 -0.00007 -0.00011 -0.00002 -0.00006 0.00109 0.00101 0.00104 0.00090 0.00081 0.00084 0.00079 0.00070 0.00073 -0.00043 -0.00079 -0.00068 0.00049 0.00013 0.00024 0.00016 -0.00020 -0.00009 0.00008 0.00008 0.00009 0.00010 -0.00001 -0.00001 -0.00008 -0.00008 0.00000 -0.00006 0.00003 -0.00002 -0.00002 -0.00005 -0.00002 -0.00005 0.00003 0.00005 0.00008 0.00011 2.80789 2.81350 2.81312 2.88425 2.88058 2.96325 2.10122 2.80554 2.59688 2.85411 2.69886 2.65361 2.67099 2.06576 2.93906 2.08659 2.09514 2.87569 2.09254 2.08904 2.08713 2.11288 2.68298 2.07258 2.67625 2.07187 2.68274 2.68059 2.91149 2.11771 2.09062 2.91179 2.11669 2.08849 2.67711 2.07093 2.07143 2.66933 2.07470 2.67187 2.07319 2.08600 2.08846 2.09046 2.08598 2.08850 2.09067 2.67335 2.07133 2.67216 2.07130 2.07081 1.95840 1.96881 1.96716 1.78312 1.97661 1.92221 1.99276 1.91780 1.87085 1.89115 2.16964 2.22235 1.90405 2.27183 2.10726 1.89552 2.28648 2.10116 1.95094 2.14036 2.19188 1.96733 1.93303 1.91442 1.88213 1.90151 1.86205 1.97063 1.88203 1.88529 1.91860 1.93290 1.87091 1.95681 1.89869 1.94828 1.88405 1.91657 1.85542 2.07502 2.11408 2.09408 2.07272 2.11237 2.09810 2.10188 2.11512 2.06600 1.97520 1.94242 1.87993 1.91725 1.88981 1.85406 1.96965 1.94440 1.88063 1.91640 1.89187 1.85628 2.10313 2.09199 2.08806 2.10708 2.09120 2.08490 2.11147 2.08308 2.08862 2.11008 2.08068 2.09243 1.92011 1.95574 1.92800 1.88262 1.89889 1.87679 1.92010 1.95380 1.92889 1.88308 1.89868 1.87763 2.09598 2.09333 2.09386 2.09700 2.09195 2.09423 2.08584 2.09860 2.09874 -1.42410 2.77666 0.73468 2.61442 0.53200 -1.50998 2.71238 -1.40173 0.62396 -1.32528 0.84379 2.86948 -1.32366 0.84161 2.87147 2.71942 -1.39850 0.63136 -0.00088 -3.13183 2.15063 -0.98033 -2.03796 1.11427 -0.00105 3.13753 -2.14161 0.99696 2.03922 -1.10539 3.10427 0.98118 -1.03545 -1.14773 3.01237 0.99573 0.98062 -1.14247 3.12409 -0.00303 3.13019 3.12838 -0.02159 0.00250 -3.13597 -3.12852 0.01620 -1.29228 2.88048 0.82972 1.83715 -0.27327 -2.32403 0.00236 -3.13191 3.13449 0.00022 3.13087 -0.01258 0.00097 3.14071 -3.13253 0.00606 -0.00014 3.13845 3.07952 -1.11266 0.90309 -1.06443 1.02657 3.04232 0.95022 3.04122 -1.22622 -1.39255 1.72810 0.70976 -2.45278 2.77393 -0.38861 -0.00226 3.14083 3.14117 0.00106 -0.00115 3.14038 -3.13976 0.00177 3.11887 -0.03000 -0.00235 3.13196 -3.11987 0.02406 0.00120 -3.13806 -1.00362 1.09063 -3.10032 3.09683 -1.09211 1.00013 1.07913 -3.10981 -1.01757 -1.01929 1.07427 -3.11629 3.08332 -1.10631 0.98631 1.06228 -3.12735 -1.03472 0.00238 -3.13915 -3.14070 0.00095 0.00152 3.13736 -3.13278 0.00307 0.00079 -3.13702 3.14004 0.00223 0.00052 3.13764 -3.13533 0.00180 -0.00166 -3.13878 3.13615 -0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000022 0.007613 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.848447e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 9 13 14 4 6 8 24 5 6 7 5 10 11 25 9 26 27 12 28 29 30 31 15 32 16 33 17 18 19 34 35 20 36 37 16 38 39 21 40 22 41 42 43 44 45 46 47 23 48 23 49 50 1.4859 1.4887 1.4886 1.5263 1.5242 1.5683 1.1119 1.4846 1.3743 1.5103 1.4281 1.4043 1.4135 1.0931 1.5553 1.1042 1.1087 1.5217 1.1073 1.1054 1.1044 1.1181 1.4197 1.0967 1.4161 1.0964 1.4196 1.4185 1.5407 1.1206 1.1064 1.5409 1.1202 1.1052 1.4167 1.0959 1.0961 1.4125 1.0979 1.4139 1.0971 1.1038 1.1051 1.1062 1.1038 1.1051 1.1063 1.4147 1.0961 1.414 1.0961 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 4 4 4 6 6 8 5 5 6 2 2 5 3 3 4 2 2 3 3 3 3 9 9 26 2 2 2 12 12 28 1 1 1 7 7 30 4 4 15 5 5 16 8 8 17 1 1 1 19 19 34 1 1 1 20 20 36 10 10 16 11 11 15 12 12 21 12 12 22 13 13 13 42 42 43 14 14 14 45 45 46 17 17 23 18 18 23 21 21 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 13 14 14 6 8 24 8 24 24 6 7 7 5 10 10 4 11 11 3 25 25 9 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 15 32 32 16 33 33 17 18 18 19 34 35 34 35 35 20 36 37 36 37 37 16 38 38 15 39 39 21 40 40 22 41 41 42 43 44 43 44 44 45 46 47 46 47 47 23 48 48 23 49 49 22 50 50 112.2045 112.8393 112.6915 102.1683 113.2477 110.1322 114.1898 109.8872 107.1775 108.3556 124.3251 127.3163 109.0925 130.1676 120.737 108.6038 131.0068 120.3878 111.7795 122.6595 125.5607 112.711 110.749 109.6967 107.8459 108.9474 106.687 112.8962 107.8244 108.0163 109.9417 110.751 107.2014 112.1139 108.8028 111.6329 107.9435 109.8064 106.2992 118.8888 121.1241 119.987 118.757 121.0228 120.22 120.4307 121.1852 118.3735 113.1704 111.2899 107.7254 109.8402 108.2803 106.2282 112.8827 111.4233 107.7267 109.811 108.365 106.3517 120.502 119.8682 119.6297 120.7273 119.8245 119.4482 120.9771 119.3517 119.6699 120.8979 119.2136 119.8883 110.0235 112.0591 110.4553 107.8632 108.7964 107.5346 110.0228 111.9651 110.5001 107.8935 108.7787 107.5736 120.0916 119.9386 119.969 120.1497 119.8603 119.9897 119.51 120.241 120.2485 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 6 6 8 8 24 24 4 4 8 8 24 24 4 4 4 6 6 6 24 24 24 6 6 7 7 5 5 7 7 5 5 5 6 6 6 2 2 10 10 2 2 5 5 3 3 4 4 3 3 3 26 26 26 27 27 27 2 2 28 28 29 29 4 4 32 32 5 5 33 33 8 8 18 18 8 8 17 17 1 1 1 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 10 10 38 38 12 12 40 40 12 12 41 41 17 17 48 48 18 18 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 5 5 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 30 31 7 30 31 19 34 35 19 34 35 20 36 37 20 36 37 5 10 5 10 5 10 3 25 3 25 3 25 12 28 29 12 28 29 12 28 29 4 11 4 11 2 25 2 25 9 26 27 9 26 27 3 11 3 11 15 32 15 32 16 33 16 33 1 30 31 1 30 31 1 30 31 17 18 17 18 17 18 16 38 16 38 15 39 15 39 21 40 21 40 22 41 22 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 11 39 11 39 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 -81.6098 159.0733 42.0744 149.7792 30.4623 -86.5367 155.5333 -80.2035 35.8643 -75.7781 48.485 164.5528 -75.9815 48.1279 164.4185 155.6606 -80.23 36.0606 -0.0665 -179.4414 123.2218 -56.1532 -116.7896 63.8354 -0.052 179.7794 -122.7021 57.1292 116.8477 -63.321 177.8974 56.2495 -59.2964 -65.7135 172.6386 57.0928 56.2368 -65.4111 179.043 -0.1874 179.3443 179.2245 -1.2438 0.1461 -179.6794 -179.2432 0.9313 -74.0259 165.0555 47.5546 105.2722 -15.6463 -133.1473 0.1538 -179.4365 179.5981 0.0078 179.3698 -0.733 0.057 179.9542 -179.4898 0.3505 -0.0044 179.836 176.4777 -63.7023 51.7766 -60.9603 58.8597 174.3386 54.4733 174.2933 -70.2278 -79.8171 98.9797 40.6276 -140.5755 158.9144 -22.2887 -0.1261 179.96 179.9755 0.0615 -0.065 179.9318 -179.9066 0.0902 178.6936 -1.7274 -0.1366 179.4425 -178.7509 1.3848 0.07 -179.7943 -57.5658 62.4306 -177.6948 177.3842 -62.6193 57.2553 61.7846 -178.2189 -58.3443 -58.3765 61.5962 -178.5116 176.6332 -63.3941 56.4981 60.8547 -179.1726 -59.2804 0.1318 -179.8649 -179.9541 0.0492 0.0875 179.7583 -179.4903 0.1805 0.0457 -179.7343 179.9091 0.1291 0.0307 179.7763 -179.64 0.1056 -0.0965 -179.8421 179.6832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.2420999999998 AuxInfo=1/0/N:19,20,13,14,23,21,22,16,15,17,18,11,10,7,9,8,6,12,3,2,5,4,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,21.3,22.3/rA:50NCC3C3C3C3CCCC3C3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s3;s2;s1s7;s4;s5;s8;s1;s1;s10;s11s15;s12;s12;s13;s14;s17;s18;s21s22;s2;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.050721 0.000000 3.795836 2.381630 0.000000 5.910815 1.520332 2.355203 0.000000 4.650386 2.399665 1.481402 1.427616 0.000000 4.763416 1.524734 1.352351 2.369808 2.310259 0.000000 2.470963 3.834539 1.487584 3.777884 2.611219 2.549877 0.000000 7.237443 1.536898 3.509526 2.542766 3.534339 2.548197 4.867043 0.000000 1.498905 4.647885 2.495203 4.488275 3.307430 3.478166 1.542465 5.930857 0.000000 7.024503 2.635090 3.672342 1.383821 2.444982 3.738098 5.016731 3.256050 5.613733 0.000000 4.783792 3.718538 2.614114 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9.386969 3.395474 8.988429 6.670010 9.875398 2.532582 1.105220 8.969306 7.902737 10.644822 9.828692 2.718886 2.160789 11.308270 10.543203 11.263203 8.360384 6.863264 4.676365 4.795645 10.215040 9.343852 3.599198 3.822322 9.956546 5.914717 2.645604 3.608568 1.781389 0.000000 8.150061 4.825683 5.378327 3.426604 3.915911 5.775788 6.499197 5.361048 6.911685 2.183131 3.449924 6.827673 8.070019 9.145291 1.095876 2.177872 7.368744 7.886778 9.422077 9.956224 8.777053 9.218342 9.617617 5.151254 6.848442 7.441077 6.461202 4.900642 5.407166 7.284705 6.159525 2.513597 4.352319 7.973198 7.273291 8.801487 9.926305 0.000000 6.534737 5.419799 4.797963 3.913238 3.431172 5.740291 5.392474 6.289822 5.593241 3.450299 2.179673 7.753981 6.105511 7.579443 2.176122 1.096138 8.559125 8.530931 7.362723 8.661398 9.922111 9.899014 10.532735 5.956367 6.809948 6.455631 5.076748 6.247417 6.103699 6.254306 4.727199 4.351369 2.513115 5.901926 5.285940 7.276360 8.174891 2.497403 0.000000 9.121527 3.326287 5.616425 4.495252 5.689568 4.387811 6.967859 2.751718 7.736739 4.872011 6.942118 2.179121 10.044145 9.822412 6.285706 7.182920 1.097865 3.433475 11.280858 9.562519 2.176186 3.917231 3.441921 2.785800 4.421747 7.030754 7.680515 2.569388 3.779697 7.318132 7.845545 4.335562 7.871703 10.467341 9.573371 9.791169 10.893048 6.835172 8.248571 0.000000 7.516519 3.637626 4.410049 4.786344 5.150183 3.420634 5.182509 2.763548 6.537433 5.797744 6.401102 2.175952 8.298265 8.554756 6.929619 7.184892 3.431990 1.097066 9.090379 8.288338 3.918054 2.179088 3.443645 4.269785 3.025477 4.789054 5.562362 3.689583 2.457264 6.484582 7.078163 5.938116 6.942329 9.105383 7.721531 9.003213 9.422736 7.794771 8.193100 4.340185 0.000000 2.774591 8.004325 5.624021 7.752966 6.389231 6.687732 4.153392 8.942626 3.977368 8.812407 6.252655 9.541333 2.181019 3.591134 8.707170 7.529525 10.647315 9.237100 1.103831 4.419027 11.386591 10.078256 11.127246 8.668519 6.784559 4.103522 3.640989 9.824683 8.518493 4.773898 4.533738 9.841795 5.357410 3.107477 2.506452 4.479358 3.265301 9.674547 7.739685 11.065399 8.509918 0.000000 2.843233 8.850215 6.474554 8.530109 7.150907 7.567817 5.032318 9.986385 4.282845 9.532549 6.900088 10.598685 2.207720 2.938757 9.338961 8.110227 11.575442 10.424153 1.105140 3.981113 12.312693 11.235893 12.157092 9.355986 7.690032 5.113296 4.741270 10.825338 9.707084 4.922455 4.659835 10.576556 5.951677 2.573812 3.099412 3.655873 2.148494 10.266411 8.223018 11.896298 9.813689 1.785544 0.000000 3.478191 8.755119 6.371823 8.206729 6.781181 7.611844 5.039817 9.792032 4.611676 9.060547 6.270997 10.595182 2.188327 4.144649 8.677235 7.355358 11.688605 10.466778 1.106228 5.372076 12.562307 11.432755 12.447241 9.408595 7.918575 5.332722 4.394549 10.551920 9.368645 5.526710 4.760024 10.142426 5.224784 2.515703 2.491498 4.700288 3.630423 9.530569 7.312960 11.976355 9.753360 1.796961 1.783741 0.000000 2.775453 7.473858 5.560309 7.791822 6.767000 6.040856 4.337786 8.589527 3.597792 9.068136 7.244160 8.707581 3.983063 2.181181 9.424916 8.605993 9.407602 8.426591 4.157906 1.103833 9.811699 8.874389 9.561633 7.685088 5.689717 3.848013 4.859184 9.552576 8.609268 3.327190 4.528419 9.905276 6.746265 4.587538 4.740029 3.106674 2.501158 10.478650 9.154212 9.837478 8.094429 4.018542 3.833747 5.257586 0.000000 2.830278 6.349922 4.736488 6.714286 5.863793 5.066085 3.879070 7.604079 2.928810 7.948843 6.471228 7.731585 4.277251 2.206710 8.401746 7.746699 8.257407 7.690202 5.019320 1.105130 8.709097 8.173350 8.671488 6.363716 4.777003 3.601532 4.706632 8.484009 7.822219 2.170123 3.725116 8.707215 6.176083 4.672714 4.899671 2.576955 3.098709 9.430432 8.385250 8.554747 7.548413 5.068806 4.872362 6.080086 1.785881 0.000000 3.475883 8.075149 6.330939 8.312231 7.354190 6.802093 5.300208 9.362725 4.139129 9.482254 7.744347 9.515039 4.623114 2.189139 9.783033 8.992048 10.025987 9.440503 5.009374 1.106323 10.438240 9.877247 10.368881 8.080051 6.547454 5.070644 5.930444 10.228598 9.547240 3.626754 4.773950 10.288711 7.276191 4.825258 5.526697 2.511109 2.499258 10.776193 9.485563 10.303810 9.260408 5.222174 4.479894 6.029459 1.796841 1.784254 0.000000 10.418730 5.362821 7.316008 6.747965 7.755574 5.955475 8.431982 4.729917 9.178922 7.314735 9.106453 3.454426 11.533095 10.956953 8.733065 9.528702 2.177610 3.917056 12.634579 10.363431 1.096084 3.438245 2.179856 4.826671 5.538917 8.198700 9.240304 4.830191 5.578882 8.591671 9.511829 6.835145 9.931590 12.063291 11.191297 11.035446 12.015788 9.328114 10.613825 2.502997 5.014117 12.296903 13.138898 13.449305 10.509647 9.311009 11.001591 0.000000 9.051798 5.565296 6.440620 6.949286 7.373120 5.287676 7.032905 4.738468 8.198795 7.965147 8.705149 3.453182 10.053740 9.842364 9.211251 9.534185 3.915448 2.177962 10.727963 9.206694 3.438473 1.096070 2.179501 5.816043 4.507565 6.384869 7.574951 5.509989 4.782965 7.899762 8.895078 7.952384 9.216487 10.907598 9.658797 10.349133 10.706342 10.056238 10.574752 5.013273 2.506263 10.062202 11.292059 11.517704 8.904258 8.402004 10.037300 4.346359 0.000000 10.395178 6.231656 7.656847 7.728852 8.444570 6.318946 8.466819 5.469778 9.384929 8.575627 9.844825 3.948299 11.544870 10.972031 9.957480 10.520186 3.443570 3.444895 12.398396 10.205788 2.182547 2.182061 1.095809 6.036622 5.580723 7.936897 9.204815 5.943745 5.960934 8.852468 9.971304 8.313665 10.503954 12.264739 11.236110 11.293734 11.937550 10.698327 11.610248 4.347548 4.349821 11.864613 12.875926 13.254886 10.089123 9.245929 10.881890 2.514075 2.513906 0.000000 0.3137907 0.1251720 0.0965930 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= 273 273 273 273 273 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 18528 NPrTT= 93229 LenC2= 15450 LenP2D= 47235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.38D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 273 273 273 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -907.580176432106 -907.739829953478 -0.159653521372 -907.996130091438 -0.256300137960 -907.995632765293 0.000497326146 -907.999583274892 -0.003950509600 -907.999912043768 -0.000328768876 -907.999931588950 -0.000019545182 -907.999937154566 -0.000005565616 -908.000028943223 -0.000091788657 -908.000029268823 -0.000000325600 -908.000029270966 -0.000000002142 -908.000029582263 -0.000000311298 -908.000029592322 -0.000000010059 -908.000029592749 -0.000000000427 -908.000029592870 -0.000000000121 -908.000029592900 -0.000000000030 -908.000029593 16 9.038698618331e+02 -5.673779855599e+03 2.078707184304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69072743e-01 -4.72504806e-02 2.55685418e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006230118 -0.012929602 0.011969249 0.009704901 -0.002795432 0.005278037 0.008482754 -0.009984853 -0.007058929 0.004808194 0.014066942 0.001636094 -0.014934515 0.013523795 0.003515302 -0.017110371 -0.006452604 0.007736915 0.000511516 0.007979825 -0.006369867 -0.007535626 -0.008437927 -0.008223718 0.002939469 0.011808546 -0.003799949 -0.004990662 -0.004124473 0.000978718 0.010118179 -0.004929446 -0.002568774 0.002615965 -0.008264099 -0.006319592 -0.008464553 0.005598152 -0.005428514 0.001347244 0.004587192 -0.010220322 -0.007184937 -0.010825423 0.002455259 0.011348315 -0.003446694 -0.002864449 -0.000133576 -0.001828900 0.002436429 0.002291249 0.001233568 -0.002846552 0.000997090 0.001183931 -0.003308473 -0.000311538 0.003358853 -0.000159671 -0.006706530 -0.000612595 0.008816202 0.000915958 0.009694785 -0.005730912 -0.005763329 0.007852863 0.001679801 -0.001575455 -0.000870021 -0.004494722 0.000245160 0.013556978 -0.001035504 0.001343873 -0.002846254 0.004633770 0.000596939 -0.001293624 0.002509629 0.000441888 0.001198247 0.002800320 0.001754787 0.001223573 0.003212304 0.002323496 -0.002121974 -0.005330029 0.003019919 -0.002897827 0.000783473 -0.006284298 -0.002105520 0.001907430 0.006319623 0.000948841 -0.001724153 0.000928738 -0.002139897 0.004214253 0.001951195 0.003368748 0.003172082 0.000136379 -0.004090307 0.002254066 -0.005463776 -0.001636326 0.001077566 -0.000518731 -0.005223687 0.000519894 0.003092709 -0.004305959 -0.000510394 -0.000348389 -0.005830022 0.002860662 0.003437795 -0.000975799 -0.004270420 -0.003786055 0.000681378 -0.001669697 0.004710707 0.001814247 0.003141738 0.005370667 -0.004568709 -0.003758750 0.001284896 0.001085456 -0.003933052 -0.004384060 -0.001354222 0.003753326 0.003285376 0.003414221 0.006411705 -0.003632862 -0.000008341 0.003721644 0.000075545 0.004278658 -0.002821158 -0.003501386 0.004441738 0.000971732 0.017110371 0.005443821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -908.009459694436 -908.009491538890 -0.000031844454 -908.009491299169 0.000000239722 -908.009491715766 -0.000000416598 -908.009491724698 -0.000000008931 -908.009491727104 -0.000000002407 -908.009491727261 -0.000000000157 -908.009491727311 -0.000000000050 -908.009491727 8 9.030501062407e+02 -5.634773662104e+03 2.059660493418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.979445 -9.914470 -9.912929 -9.912735 -9.912638 -9.912309 -9.905288 -9.905241 -9.904889 -9.904015 -9.903967 -9.903699 -9.903231 -9.902804 -9.901903 -9.901547 -9.901433 -9.900762 -9.900606 -9.891855 -9.891571 -9.878801 -9.877277 -0.828181 -0.797889 -0.775351 -0.741034 -0.714489 -0.689160 -0.680931 -0.672782 -0.671760 -0.646592 -0.642821 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0.81395 0.72412 0.62719 0.87579 0.86059 0.89725 0.04046 0.08503 0.20050 1.17443 0.81385 0.75553 0.39049 0.91555 0.88831 0.77020 -0.09367 -0.19425 0.18649 1.17438 0.81375 0.75247 0.43213 0.89648 0.91824 0.77287 -0.17002 -0.07370 0.16028 1.17438 0.81368 0.75245 0.50906 0.91115 0.91102 0.77909 -0.11554 -0.04770 0.19294 1.17442 0.81392 0.74615 0.60401 0.89495 0.92405 0.76824 0.10982 0.24614 0.23306 1.17425 0.81409 0.72154 0.68133 0.87153 0.92209 0.88725 0.12901 0.23378 0.14626 1.17428 0.81411 0.72149 0.71055 0.86395 0.89427 0.90867 0.12380 0.15526 0.22508 1.17436 0.81416 0.73194 0.64440 0.81969 0.90804 0.89159 0.05547 0.18572 0.14698 1.17436 0.81403 0.74864 0.56095 0.92369 0.92127 0.77731 0.21425 0.05144 0.25144 1.17436 0.81399 0.74894 0.55629 0.92442 0.91571 0.77905 0.18575 0.05683 0.25384 1.17442 0.81395 0.75718 0.39836 0.82906 0.87988 0.86493 0.02117 -0.11870 -0.12581 1.17436 0.81424 0.73372 0.61731 0.87269 0.86175 0.88539 0.09412 0.14397 0.12173 1.17436 0.81426 0.73404 0.61373 0.89698 0.87766 0.84601 0.15552 0.10066 0.10921 1.17441 0.81416 0.75374 0.52579 0.89848 0.93241 0.77114 -0.00492 0.14707 0.23546 1.17442 0.81413 0.75419 0.52962 0.91132 0.92210 0.76856 0.07338 0.06229 0.23629 1.17439 0.81404 0.75110 0.55244 0.83706 0.90397 0.87182 0.14427 0.17934 0.17251 1.17440 0.81405 0.75247 0.55235 0.84278 0.88764 0.87985 0.21202 0.07699 0.21916 1.17426 0.81434 0.72722 0.67578 0.90155 0.90433 0.89803 0.18964 0.19231 0.19917 1.17426 0.81434 0.72739 0.67646 0.90572 0.87790 0.91964 0.19906 0.15834 0.21961 1.17442 0.81415 0.75552 0.52153 0.83877 0.88666 0.87739 0.18962 0.01103 0.16209 1.17442 0.81415 0.75551 0.52225 0.82766 0.90229 0.87226 0.11290 0.14017 0.11333 1.17442 0.81418 0.75465 0.53386 0.83867 0.90206 0.86227 0.17326 0.12660 0.06161 0.50673 0.24324 0.51433 0.21840 0.51220 0.24752 0.51228 0.28370 0.51340 0.27329 0.51216 0.24998 0.51739 0.26617 0.51424 0.27107 0.51671 0.24475 0.51646 0.24617 0.51231 0.30081 0.51861 0.27973 0.51286 0.29995 0.51821 0.27882 0.51629 0.26040 0.51636 0.26125 0.51637 0.25428 0.51589 0.24573 0.50895 0.26252 0.51242 0.27973 0.50959 0.28477 0.50912 0.26362 0.51246 0.27714 0.50959 0.28523 0.51632 0.26029 0.51622 0.25910 0.51600 0.25652 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.102635 -0.299198 0.393079 0.323123 0.119481 -0.514769 -0.581138 -0.591448 -0.372351 -0.437380 -0.409183 0.505547 -0.319263 -0.322445 -0.247757 -0.246311 -0.400946 -0.411716 -0.676628 -0.672725 -0.231177 -0.234939 -0.241583 0.250028 0.267268 0.240286 0.204022 0.213309 0.237867 0.216437 0.214695 0.238549 0.237364 0.186882 0.201660 0.187184 0.202967 0.223309 0.222390 0.229352 0.238383 0.228531 0.207845 0.205636 0.227258 0.210407 0.205186 0.223384 0.224679 0.227486 0.00000 1.39923433e-01 -3.29612147e-02 2.37104998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3556 -0.0838 0.6027 0.7048 -128.6528 -132.9655 -138.8753 -2.5492 -4.1146 -0.4983 4.8451 0.5324 -5.3774 -2.5492 -4.1146 -0.4983 -20.4325 -39.9321 -2.1156 -47.2640 1.7493 38.2475 -27.6944 8.3260 -2.6181 18.8289 -10531.4175 -3739.2411 -789.0222 -165.1651 -236.8558 -160.4480 -147.5386 -35.0496 -122.1398 -2273.7905 -1870.0953 -833.8433 23.7984 5.3971 -17.3686 0 -908.0094917 7.122E-9 2.769E-5 3.6022098,0.3957925,-3.9980023,-1.8952369,-3.0590867,-0.3704456 C01 [X(C22H27N1)] 0.1399234 -0.0329612 0.237105 @ -0.000038454 -0.000023804 -0.000019054 -0.000102371 -0.000097533 0.000007017 -0.000027724 0.000045733 -0.000023244 -0.000003726 0.000010435 -0.000034107 -0.000008133 -0.000011574 0.000034691 0.000098142 0.000005776 -0.000028945 0.000030770 -0.000008740 -0.000010122 0.000111920 -0.000011829 0.000037214 -0.000010544 0.000069308 0.000009967 -0.000018426 0.000064607 -0.000009113 0.000001349 0.000057848 0.000016663 -0.000017339 -0.000005040 -0.000024500 0.000006566 -0.000018205 -0.000057956 0.000069463 0.000053163 0.000027139 0.000056693 -0.000032768 -0.000014726 -0.000038533 -0.000043065 -0.000000020 0.000003474 0.000017552 -0.000002775 -0.000017907 -0.000010244 0.000020152 -0.000004991 -0.000004948 -0.000029416 -0.000013194 -0.000011594 -0.000006563 -0.000007045 -0.000008451 0.000021718 -0.000005152 0.000011119 -0.000003409 0.000003871 0.000003375 0.000001504 0.000009088 0.000008942 -0.000005707 -0.000044573 0.000021129 0.000010490 0.000005670 -0.000010647 0.000033980 -0.000006367 -0.000027398 -0.000010532 -0.000025248 0.000008883 0.000011115 0.000007922 0.000016343 -0.000001795 0.000015406 0.000045014 0.000018584 0.000022344 -0.000012857 -0.000009008 -0.000011677 -0.000017957 0.000003949 0.000017779 -0.000015738 -0.000018551 0.000010282 -0.000011159 0.000020153 -0.000003661 0.000026692 0.000019526 -0.000027636 -0.000000531 -0.000026800 -0.000012854 -0.000017347 0.000026370 -0.000015474 -0.000004571 0.000005128 0.000020356 0.000005556 -0.000010318 0.000001645 -0.000016639 0.000013468 0.000010326 -0.000000548 -0.000009107 -0.000030885 0.000000685 -0.000007050 0.000024222 -0.000006281 0.000002412 0.000004926 0.000003576 0.000003546 0.000010087 -0.000016766 -0.000021202 -0.000042906 -0.000039421 0.000003868 0.000003971 -0.000003706 0.000018453 -0.000004711 -0.000003099 0.000011634 0.000002949 0.000006559 -0.000001258 -0.000009690 0.000010165 0.000006537 278.2420999999998 AuxInfo=1/0/N:19,20,13,14,23,21,22,16,15,17,18,11,10,7,9,8,6,12,3,2,5,4,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,21.3,22.3/rA:50NCC3C3C3C3CCCC3C3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s3;s2;s1s7;s4;s5;s8;s1;s1;s10;s11s15;s12;s12;s13;s14;s17;s18;s21s22;s2;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000205589 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 278.2420999999998 0 1 AuxInfo=1/0/N:19,20,13,14,23,21,22,16,15,17,18,11,10,7,9,8,6,12,3,2,5,4,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,21.3,22.3/rA:50NCC3C3C3C3CCCC3C3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s3;s2;s1s7;s4;s5;s8;s1;s1;s10;s11s15;s12;s12;s13;s14;s17;s18;s21s22;s2;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18370.inp" -scrdir="/scratch/" chk=000205589-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205589 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000052 0.081721 0.024473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.639709e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1764.0535600819 284 660 284 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2420999999998 AuxInfo=1/0/N:19,20,13,14,23,21,22,16,15,17,18,11,10,7,9,8,6,12,3,2,5,4,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,21.3,22.3/rA:50NCC3C3C3C3CCCC3C3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s3;s2;s1s7;s4;s5;s8;s1;s1;s10;s11s15;s12;s12;s13;s14;s17;s18;s21s22;s2;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.150292 0.000000 3.865545 2.401261 0.000000 5.966250 1.526296 2.365663 0.000000 4.691094 2.407311 1.484589 1.428140 0.000000 4.880133 1.524178 1.374257 2.373481 2.318957 0.000000 2.523220 3.872886 1.510344 3.815562 2.648374 2.585776 0.000000 7.392460 1.568254 3.579436 2.584292 3.585151 2.596429 4.957744 0.000000 1.485851 4.739394 2.552248 4.553500 3.359153 3.570105 1.555306 6.065906 0.000000 7.078878 2.658291 3.700617 1.404259 2.462014 3.761626 5.072642 3.288532 5.690218 0.000000 4.791415 3.750493 2.637345 2.465699 1.413456 3.703270 3.268784 4.821670 3.675538 2.860877 0.000000 7.981666 2.575241 4.432479 3.936162 4.815789 3.170200 5.638921 1.521688 6.726007 4.722637 6.150178 0.000000 1.488727 6.875546 4.512908 6.403002 5.006017 5.734976 3.214667 8.067477 2.469002 7.347297 4.700822 8.845493 0.000000 1.488555 7.079192 4.986795 6.987325 5.814834 5.832444 3.793688 8.409446 2.478011 8.079728 5.941066 8.876800 2.478281 0.000000 7.137919 3.906170 4.283994 2.431817 2.820088 4.733752 5.413446 4.598102 5.873409 1.419689 2.462249 6.073539 7.133912 8.164141 0.000000 6.122488 4.324887 3.872450 2.817193 2.435004 4.708319 4.672503 5.222542 5.013589 2.462581 1.416131 6.673894 5.923627 7.196248 1.416707 0.000000 8.859779 3.329815 5.417781 4.691974 5.729327 4.099533 6.660561 2.553268 7.553769 5.300784 7.061352 1.419628 9.823051 9.597761 6.715299 7.472623 0.000000 7.971894 3.510418 4.752731 4.853083 5.437720 3.548034 5.675944 2.561852 6.891387 5.801963 6.770477 1.418506 8.863513 8.893547 7.063652 7.475537 2.437507 0.000000 2.528844 8.144872 5.745272 7.750232 6.347012 6.907515 4.324711 9.218475 3.808231 8.723184 6.043269 9.914005 1.540702 3.171915 8.497173 7.251707 10.961129 9.754154 0.000000 2.524668 7.180449 5.328362 7.408255 6.406927 5.850511 4.232060 8.432826 3.169859 8.618281 6.832464 8.635901 3.813311 1.540894 8.933848 8.131662 9.248426 8.533458 4.306213 0.000000 9.635413 4.591591 6.463577 6.026317 6.965438 5.096475 7.557605 3.856995 8.417788 6.700762 8.335595 2.464703 10.708237 10.269620 8.114297 8.830307 1.412523 2.820991 11.767260 9.725431 0.000000 8.825315 4.725496 5.917149 6.153981 6.728296 4.664436 6.705151 3.863155 7.828844 7.105799 8.091367 2.463925 9.834699 9.614607 8.406656 8.834019 2.819398 1.413862 10.650578 9.047943 2.443638 0.000000 9.622772 5.173408 6.683600 6.657629 7.404052 5.338581 7.581152 4.373978 8.546300 7.496085 8.796729 2.852494 10.717098 10.280307 8.873585 9.443823 2.449537 2.450867 11.626779 9.632712 1.414654 1.414025 0.000000 6.563019 1.111944 3.121943 2.175839 3.134883 2.170847 4.520286 2.173902 5.114460 3.029279 4.409349 2.762583 7.411327 7.299111 4.326090 4.876501 3.021727 3.876930 8.742381 7.288142 4.231312 4.881354 5.031017 0.000000 5.043411 2.305692 2.197896 3.428144 3.379363 1.093111 2.942196 3.010584 3.893463 4.790058 4.731086 3.047513 6.074989 5.876442 5.817361 5.790750 3.919964 3.090291 7.115793 5.619794 4.654625 3.980420 4.684153 2.699595 0.000000 2.759056 4.224858 2.163798 4.513748 3.537804 2.750537 1.104190 5.128169 2.165827 5.854160 4.315437 5.533108 3.673418 3.894661 6.347654 5.702173 6.568708 5.319990 4.501126 3.977610 7.295124 6.192937 7.132001 4.843786 2.683033 0.000000 2.727777 4.481430 2.153843 4.173162 2.875765 3.350688 1.108676 5.409856 2.183557 5.289568 3.116372 6.227700 2.893396 4.181329 5.414456 4.499942 7.365483 6.207424 3.856903 4.856038 8.317280 7.310231 8.296786 5.274131 3.798190 1.775227 0.000000 8.222788 2.179144 4.369420 2.780928 4.038821 3.515849 5.821787 1.107308 6.844693 2.987653 5.114461 2.165880 8.823540 9.228645 4.324508 5.216688 2.739296 3.383031 10.035810 9.324670 4.116251 4.571357 4.868451 2.511123 4.037354 6.110957 6.223529 0.000000 7.283169 2.180323 3.523424 2.807030 3.529361 2.806206 4.768689 1.105445 6.060280 3.514071 4.645105 2.174749 7.818965 8.437821 4.625956 5.093418 3.443500 2.689049 8.865671 8.551185 4.622550 4.090623 4.884638 3.078643 3.250637 4.922722 5.016041 1.781047 0.000000 2.117879 4.623239 2.809247 4.696687 3.748378 3.453230 2.167299 6.005728 1.104446 5.881498 4.316033 6.483649 3.386172 2.521301 6.250663 5.580919 7.147221 6.683436 4.633407 2.740151 7.908725 7.492664 8.070525 4.781872 3.595009 2.461112 3.079574 6.796087 6.178120 0.000000 2.163966 4.766896 2.751498 4.261290 3.037557 3.890283 2.201710 6.183742 1.118075 5.198509 3.028018 7.031749 2.628328 2.986566 5.181484 4.242151 7.809532 7.389469 4.146142 3.940711 8.794312 8.424102 9.077811 5.098574 4.454944 3.094554 2.592864 6.816467 6.216051 1.778490 0.000000 8.058194 2.964428 4.547722 2.183328 3.462516 4.329050 5.992797 3.234467 6.634680 1.096739 3.957568 4.560879 8.402046 9.011246 2.185125 3.454121 4.920428 5.785246 9.780831 9.450543 6.321744 7.018329 7.251267 3.106404 5.254547 6.686541 6.275594 2.591674 3.636142 6.718180 6.184709 0.000000 4.116458 4.596353 2.958145 3.465591 2.190249 4.235206 3.050012 5.691184 3.266007 3.957219 1.096362 6.940473 3.775235 5.311566 3.454549 2.184111 7.912655 7.410402 5.072822 6.367054 9.128486 8.697032 9.483720 5.268998 5.154987 4.126078 2.661278 6.093170 5.429716 4.112465 2.588594 5.053887 0.000000 2.164177 7.297521 5.043293 6.673170 5.299711 6.296960 3.937493 8.590113 2.920868 7.475805 4.792708 9.451209 1.120648 2.678730 7.115567 5.858616 10.352828 9.605686 2.191258 4.192218 11.292281 10.611332 11.415444 7.745199 6.736709 4.551690 3.690261 9.256654 8.414652 3.740649 2.686396 8.536692 3.836869 0.000000 2.107898 6.312497 3.962549 5.722659 4.297636 5.267901 2.790288 7.411587 2.520211 6.611021 3.889936 8.301497 1.106351 3.397883 6.343502 5.106563 9.358960 8.345717 2.160346 4.619793 10.324199 9.414518 10.353273 6.967416 5.732026 3.417718 2.164001 8.128158 7.067196 3.598596 2.549026 7.683554 2.922928 1.781246 0.000000 2.165319 7.091502 5.157200 6.886818 5.777003 6.008713 4.195643 8.527443 2.679384 7.863483 5.809287 9.069662 2.932329 1.120157 7.879591 6.940272 9.688919 9.253227 3.875935 2.190681 10.418237 10.014897 10.574439 7.195579 6.171283 4.506447 4.646436 9.252564 8.654387 2.590078 2.804981 8.775528 5.233240 2.721020 3.785137 0.000000 2.106927 8.088446 5.905245 7.929444 6.686765 6.821491 4.607644 9.386969 3.395474 8.988429 6.670010 9.875398 2.532582 1.105220 8.969306 7.902737 10.644821 9.828693 2.718886 2.160789 11.308270 10.543204 11.263204 8.360384 6.863264 4.676366 4.795645 10.215040 9.343852 3.599198 3.822322 9.956547 5.914717 2.645604 3.608568 1.781389 0.000000 8.150061 4.825684 5.378327 3.426605 3.915911 5.775788 6.499197 5.361049 6.911685 2.183132 3.449924 6.827673 8.070018 9.145291 1.095876 2.177872 7.368745 7.886779 9.422077 9.956224 8.777054 9.218343 9.617618 5.151254 6.848443 7.441077 6.461202 4.900643 5.407166 7.284705 6.159525 2.513598 4.352319 7.973198 7.273291 8.801487 9.926305 0.000000 6.534737 5.419799 4.797963 3.913238 3.431171 5.740290 5.392473 6.289822 5.593240 3.450299 2.179673 7.753980 6.105510 7.579442 2.176122 1.096137 8.559125 8.530931 7.362722 8.661398 9.922111 9.899013 10.532735 5.956366 6.809948 6.455630 5.076747 6.247417 6.103699 6.254306 4.727199 4.351369 2.513115 5.901925 5.285939 7.276359 8.174891 2.497402 0.000000 9.121527 3.326286 5.616424 4.495251 5.689568 4.387810 6.967859 2.751718 7.736738 4.872010 6.942117 2.179121 10.044145 9.822412 6.285706 7.182920 1.097866 3.433476 11.280858 9.562519 2.176187 3.917231 3.441921 2.785800 4.421746 7.030754 7.680515 2.569388 3.779697 7.318132 7.845544 4.335561 7.871703 10.467340 9.573371 9.791169 10.893048 6.835173 8.248570 0.000000 7.516519 3.637625 4.410048 4.786344 5.150184 3.420634 5.182509 2.763548 6.537433 5.797743 6.401101 2.175952 8.298264 8.554756 6.929618 7.184893 3.431989 1.097066 9.090379 8.288338 3.918054 2.179088 3.443645 4.269785 3.025476 4.789053 5.562363 3.689582 2.457264 6.484582 7.078162 5.938116 6.942329 9.105382 7.721531 9.003212 9.422736 7.794772 8.193099 4.340185 0.000000 2.774591 8.004325 5.624022 7.752966 6.389232 6.687732 4.153393 8.942626 3.977368 8.812408 6.252655 9.541333 2.181020 3.591134 8.707170 7.529525 10.647315 9.237100 1.103831 4.419027 11.386592 10.078257 11.127246 8.668520 6.784560 4.103522 3.640989 9.824684 8.518493 4.773898 4.533738 9.841796 5.357410 3.107478 2.506452 4.479358 3.265301 9.674548 7.739685 11.065399 8.509918 0.000000 2.843233 8.850215 6.474554 8.530109 7.150907 7.567817 5.032318 9.986385 4.282845 9.532549 6.900089 10.598685 2.207721 2.938757 9.338961 8.110227 11.575442 10.424154 1.105141 3.981113 12.312693 11.235893 12.157092 9.355986 7.690033 5.113296 4.741270 10.825338 9.707084 4.922455 4.659835 10.576557 5.951677 2.573813 3.099412 3.655872 2.148493 10.266411 8.223018 11.896298 9.813689 1.785544 0.000000 3.478191 8.755119 6.371823 8.206729 6.781181 7.611844 5.039817 9.792031 4.611676 9.060547 6.270997 10.595181 2.188327 4.144649 8.677235 7.355357 11.688605 10.466778 1.106228 5.372076 12.562307 11.432755 12.447241 9.408595 7.918575 5.332722 4.394548 10.551920 9.368645 5.526710 4.760023 10.142426 5.224783 2.515703 2.491497 4.700288 3.630422 9.530569 7.312960 11.976355 9.753360 1.796962 1.783741 0.000000 2.775453 7.473858 5.560309 7.791822 6.767000 6.040856 4.337786 8.589526 3.597793 9.068136 7.244161 8.707581 3.983064 2.181182 9.424916 8.605993 9.407602 8.426591 4.157906 1.103833 9.811699 8.874389 9.561633 7.685088 5.689717 3.848013 4.859184 9.552576 8.609269 3.327191 4.528419 9.905277 6.746265 4.587538 4.740030 3.106674 2.501159 10.478650 9.154212 9.837477 8.094429 4.018542 3.833747 5.257587 0.000000 2.830278 6.349922 4.736488 6.714285 5.863793 5.066085 3.879069 7.604079 2.928810 7.948843 6.471228 7.731585 4.277251 2.206710 8.401746 7.746699 8.257407 7.690202 5.019320 1.105130 8.709097 8.173350 8.671488 6.363715 4.777003 3.601532 4.706632 8.484009 7.822219 2.170123 3.725116 8.707215 6.176083 4.672714 4.899671 2.576955 3.098710 9.430432 8.385249 8.554747 7.548412 5.068806 4.872362 6.080086 1.785881 0.000000 3.475883 8.075149 6.330940 8.312231 7.354190 6.802093 5.300207 9.362725 4.139129 9.482254 7.744346 9.515039 4.623114 2.189139 9.783033 8.992048 10.025986 9.440504 5.009374 1.106323 10.438241 9.877247 10.368881 8.080051 6.547454 5.070644 5.930444 10.228598 9.547240 3.626754 4.773951 10.288711 7.276191 4.825258 5.526698 2.511109 2.499258 10.776194 9.485563 10.303810 9.260407 5.222173 4.479894 6.029459 1.796841 1.784255 0.000000 10.418730 5.362820 7.316008 6.747965 7.755575 5.955475 8.431982 4.729917 9.178922 7.314735 9.106452 3.454426 11.533094 10.956953 8.733065 9.528702 2.177610 3.917056 12.634578 10.363431 1.096084 3.438245 2.179856 4.826671 5.538917 8.198700 9.240305 4.830191 5.578882 8.591672 9.511829 6.835145 9.931590 12.063291 11.191297 11.035446 12.015788 9.328114 10.613824 2.502997 5.014117 12.296903 13.138898 13.449305 10.509647 9.311009 11.001591 0.000000 9.051799 5.565296 6.440620 6.949286 7.373121 5.287677 7.032906 4.738468 8.198796 7.965147 8.705149 3.453182 10.053741 9.842364 9.211251 9.534186 3.915449 2.177962 10.727963 9.206695 3.438474 1.096070 2.179501 5.816043 4.507565 6.384870 7.574951 5.509989 4.782966 7.899763 8.895078 7.952384 9.216487 10.907598 9.658797 10.349133 10.706342 10.056239 10.574752 5.013274 2.506263 10.062203 11.292059 11.517704 8.904258 8.402005 10.037301 4.346360 0.000000 10.395178 6.231655 7.656846 7.728851 8.444570 6.318946 8.466819 5.469777 9.384929 8.575626 9.844824 3.948299 11.544869 10.972031 9.957480 10.520186 3.443570 3.444895 12.398395 10.205789 2.182547 2.182061 1.095808 6.036622 5.580722 7.936896 9.204815 5.943744 5.960934 8.852468 9.971303 8.313664 10.503953 12.264738 11.236110 11.293734 11.937550 10.698327 11.610247 4.347548 4.349821 11.864613 12.875926 13.254886 10.089122 9.245929 10.881890 2.514075 2.513906 0.000000 C22H27N 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 0 278.2420999999998 AuxInfo=1/0/N:19,20,13,14,23,21,22,16,15,17,18,11,10,7,9,8,6,12,3,2,5,4,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,21.3,22.3/rA:50NCC3C3C3C3CCCC3C3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s3;s2;s1s7;s4;s5;s8;s1;s1;s10;s11s15;s12;s12;s13;s14;s17;s18;s21s22;s2;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3137907 0.1251720 0.0965930 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= 18528 NPrTT= 93229 LenC2= 15450 LenP2D= 47235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.38D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 271 272 273 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -907.613991196485 -907.762313858546 -0.148322662060 -908.005554879196 -0.243241020651 -908.004593179994 0.000961699202 -908.009127600260 -0.004534420266 -908.009448540254 -0.000320939994 -908.009478746101 -0.000030205847 -908.009483795158 -0.000005049056 -908.009437552644 0.000046242513 -908.009447267535 -0.000009714890 -908.009445993824 0.000001273710 -908.009447491057 -0.000001497232 -908.009447501317 -0.000000010260 -908.009447502371 -0.000000001054 -908.009447502570 -0.000000000199 -908.009447502612 -0.000000000043 -908.009447503 16 9.030503034877e+02 -5.634773880873e+03 2.059660569801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264502 IEndB= 264502 NGot= 402653184 MDV= 402486263 LenX= 402486263 LenY= 402405166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652396 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.83D+02 1.12D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.15D+02 1.90D+00. 150 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.75D-01 4.21D-02. 150 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 9.02D-05 5.05D-04. 74 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.94D-08 1.37D-05. 6 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.19D-12 7.88D-08. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.73D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 682 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.948 32.028 279.441 28.839 -8.621 172.510 455.370 73.000 512.305 79.559 -30.295 317.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7423.700S 2017-11-15T19:55:16.000+01:00 -13.97943 -9.91446 -9.91293 -9.91274 -9.91264 -9.91231 -9.90529 -9.90524 -9.90489 -9.90402 -9.90397 -9.90370 -9.90323 -9.90280 -9.90190 -9.90155 -9.90143 -9.90076 -9.90061 -9.89186 -9.89157 -9.87879 -9.87728 -0.82818 -0.79789 -0.77534 -0.74103 -0.71449 -0.68916 -0.68093 -0.67278 -0.67176 -0.64659 -0.64282 -0.62383 -0.58352 -0.55437 -0.55426 -0.54422 -0.53951 -0.52359 -0.50860 -0.49740 -0.48586 -0.45654 -0.43976 -0.42411 -0.41860 -0.41374 -0.41122 -0.40828 -0.39799 -0.39425 -0.38704 -0.38004 -0.37721 -0.37066 -0.36866 -0.36167 -0.35352 -0.34334 -0.33707 -0.33244 -0.32943 -0.32301 -0.32133 -0.31213 -0.30892 -0.30722 -0.30477 -0.30123 -0.29897 -0.29194 -0.28949 -0.28399 -0.27779 -0.27578 -0.24761 -0.22448 -0.22015 -0.21305 -0.18774 -0.15398 -0.05352 -0.03960 -0.03497 -0.02790 0.01426 0.07217 0.08702 0.08782 0.09028 0.09411 0.10210 0.10856 0.10896 0.11291 0.11702 0.11969 0.12333 0.12727 0.12969 0.13309 0.13731 0.14159 0.14289 0.14597 0.14849 0.15169 0.15909 0.16360 0.16661 0.17124 0.17559 0.18176 0.18438 0.18531 0.18580 0.18984 0.19059 0.19259 0.19994 0.20140 0.20782 0.21344 0.21709 0.22454 0.22827 0.23124 0.23946 0.24283 0.24936 0.26087 0.26256 0.26919 0.27702 0.28205 0.28536 0.29093 0.29357 0.29637 0.30547 0.31006 0.31050 0.31682 0.32023 0.32741 0.32965 0.33184 0.34112 0.34518 0.34998 0.35383 0.35872 0.36322 0.36773 0.36903 0.37090 0.37674 0.38074 0.38493 0.38805 0.40047 0.40508 0.40551 0.41051 0.41312 0.41973 0.42283 0.42486 0.42881 0.43194 0.44087 0.44394 0.45421 0.45726 0.45968 0.46850 0.47055 0.47413 0.48142 0.49363 0.50019 0.50392 0.52464 0.53136 0.53815 0.54192 0.55943 0.57260 0.58612 0.59973 0.60911 0.61299 0.61526 0.62166 0.63065 0.63935 0.64466 0.66351 0.66862 0.67863 0.70609 0.73652 0.74173 0.75514 0.76997 0.78030 0.79856 0.82229 0.82832 0.85745 0.86273 0.88748 0.90883 0.91184 0.91625 0.92438 0.92959 0.93573 0.94869 0.96234 0.97598 0.98591 0.98980 0.99899 1.01387 1.03081 1.04048 1.04789 1.05336 1.06431 1.08033 1.09120 1.09889 1.10735 1.11292 1.11745 1.12593 1.14114 1.15111 1.15576 1.17377 1.19795 1.20880 1.21424 1.23815 1.24272 1.25439 1.26199 1.29755 1.31721 1.32239 1.34295 1.38637 1.39986 1.44444 1.47779 1.48685 1.52270 1.55553 22.30107 22.37156 22.49937 22.51745 22.54255 22.55593 22.56190 22.59287 22.60396 22.61171 22.62924 22.64279 22.65279 22.66127 22.68073 22.68464 22.69000 22.70657 22.72811 22.77847 22.78935 22.81070 31.55444 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.102743 -0.299478 0.393002 0.323050 0.119615 -0.514641 -0.581075 -0.591294 -0.372208 -0.437388 -0.409247 0.505615 -0.319142 -0.322508 -0.247720 -0.246304 -0.400903 -0.411753 -0.676547 -0.672640 -0.231210 -0.234927 -0.241574 0.250047 0.267265 0.240269 0.204021 0.213274 0.237837 0.216407 0.214660 0.238550 0.237399 0.186833 0.201624 0.187220 0.202970 0.223290 0.222388 0.229330 0.238389 0.228495 0.207813 0.205614 0.227238 0.210393 0.205173 0.223372 0.224680 0.227470 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 N C C C C C C C C C C C C C C C C C C C C C C -0.102743 -0.049431 0.393002 0.323050 0.119615 -0.247376 -0.136785 -0.140183 0.058859 -0.198838 -0.171848 0.505615 0.069314 0.067682 -0.024430 -0.023916 -0.171573 -0.173364 -0.034625 -0.029836 -0.007837 -0.010248 -0.014104 0.00000 1.40332041e-01 1.91007369e-02 -2.38294679e-01 2.82947639e+02 3.20280992e+01 2.79440939e+02 2.88387738e+01 -8.62080300e+00 1.72510151e+02 -11.4006 -3.7606 -0.0006 0.0003 0.0006 6.8250 14.1299 15.6468 20.7079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1407 15.2931 20.1419 31.0029 51.1353 54.2511 80.9882 86.7162 99.6062 101.6968 127.7856 158.4031 171.5393 202.3989 210.5199 239.7222 251.4722 258.8780 289.9374 303.0215 341.1679 376.6482 402.4031 413.0057 426.3620 439.8862 466.3857 472.1626 498.5161 531.2685 552.8864 570.2243 590.9497 616.8177 621.2233 689.1127 704.2319 729.1474 742.8803 748.7897 758.6288 771.7709 784.0665 796.9999 798.7014 803.4856 830.6092 838.1302 853.1477 873.8048 909.8301 911.9589 920.9111 940.6181 975.1258 980.0401 983.6958 988.3178 990.0925 993.5228 1011.9025 1018.3860 1025.9704 1028.6507 1051.1469 1069.8333 1072.1397 1074.0248 1078.2133 1084.9469 1102.9501 1114.4913 1141.2728 1150.3162 1164.5075 1171.4770 1178.3764 1185.8684 1187.3711 1203.8213 1216.3076 1224.2564 1244.2547 1266.7675 1277.4762 1280.0784 1284.2539 1292.2543 1305.2364 1308.0498 1327.8770 1342.6392 1358.8107 1359.5118 1374.6654 1381.3894 1387.4730 1388.5249 1401.2005 1439.0925 1447.4242 1457.7276 1461.2452 1463.0008 1466.3337 1469.8014 1470.4654 1478.4361 1483.0092 1484.8240 1486.7471 1491.4171 1583.5347 1592.0222 1613.1363 1614.3713 1615.8476 2846.3639 2856.2557 2879.0381 2954.0131 2978.9452 2982.3529 2983.0864 2990.2395 3016.7813 3031.3150 3039.7563 3054.6288 3062.0128 3073.1513 3075.4508 3091.1561 3092.1667 3110.6364 3115.9645 3117.6619 3122.5385 3131.1754 3137.4945 3142.9837 3157.9559 3161.4863 3173.2860 3.7599 3.3683 4.2197 4.1743 3.5202 4.3955 2.3462 2.2654 2.8498 3.4342 4.4316 2.1098 2.0791 1.6045 1.9483 2.7457 2.4002 2.6306 2.2550 2.4787 2.3385 3.0347 2.8202 2.9525 3.2856 2.8512 3.2801 3.0038 3.4979 5.3944 3.6836 3.3127 4.2739 6.1826 4.1425 3.3937 1.7923 3.3398 2.2329 2.5996 1.6264 1.7808 1.4318 1.1712 1.8000 2.0971 1.4791 2.2958 1.2513 1.4099 2.2808 1.9817 1.5003 1.4702 1.3937 1.3303 2.3736 2.5491 6.1600 1.3108 2.1562 2.2033 2.1968 3.4071 1.8035 2.3981 2.4162 2.0379 1.8756 2.0931 1.7477 1.9705 1.1958 1.5407 1.2560 1.0531 1.5521 1.1315 1.4633 2.2834 2.5834 1.7340 1.5053 1.4126 1.2327 1.2992 1.4263 1.2273 1.3759 1.4945 1.2668 2.9779 1.3194 1.3418 1.3738 7.8124 1.2319 1.2300 4.6988 2.1628 2.4819 1.5423 1.5565 1.0773 1.1185 1.0598 1.1195 1.0547 2.2729 1.0775 1.0662 1.0755 6.4653 6.0447 6.1895 7.2163 7.7840 1.0720 1.0716 1.0707 1.0810 1.0643 1.0360 1.0358 1.0607 1.0870 1.0872 1.0874 1.1021 1.0980 1.0987 1.0980 1.1002 1.1002 1.0874 1.0858 1.0864 1.0889 1.0908 1.0939 1.0958 1.1000 1.1015 1.0957 0.0003 0.0005 0.0010 0.0024 0.0054 0.0076 0.0091 0.0100 0.0167 0.0209 0.0426 0.0312 0.0360 0.0387 0.0509 0.0930 0.0894 0.1039 0.1117 0.1341 0.1604 0.2536 0.2691 0.2967 0.3519 0.3251 0.4204 0.3946 0.5122 0.8971 0.6634 0.6346 0.8794 1.3859 0.9419 0.9495 0.5237 1.0462 0.7260 0.8588 0.5515 0.6250 0.5186 0.4383 0.6765 0.7977 0.6012 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