Gaussian 09 GINC-KIMIK2034 CBGUSER 000271769 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:13,16,22,11,19,14,21,10,8,9,18,15,20,12,5,17,6,7,4,3,1,2/CRV:5.3,7.3,11.3,12.3,13.3,14.3,16.3,21.1/rA:48O1ONNCCCCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s5;s8s9;s6;s6;s10;s12s14;s7;s1s3s7;s12;s15;s2s18;s19s20;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s16;s18;s19;s3;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6046.inp" -scrdir="/scratch/" chk=000271769.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 000271769 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 18 18 19 19 20 21 22 22 22 17 20 22 4 17 42 44 45 6 7 10 23 8 12 13 9 16 17 11 24 25 11 26 27 14 28 29 30 31 15 18 32 33 34 15 35 36 19 37 38 39 20 40 21 41 21 43 46 47 48 1.2217 1.3808 1.4469 1.4235 1.4131 1.0235 1.0308 1.0324 1.5658 1.5592 1.541 1.1182 1.5508 1.537 1.5403 1.5446 1.5408 1.5466 1.5291 1.108 1.1068 1.5308 1.1097 1.106 1.5299 1.1082 1.1059 1.1115 1.1066 1.4117 1.3988 1.0963 1.0939 1.0988 1.502 1.1093 1.1107 1.4017 1.0956 1.098 1.0969 1.4057 1.0903 1.3965 1.0903 1.3985 1.0831 1.0936 1.0978 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 20 4 4 17 3 3 44 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 16 6 6 6 11 11 24 7 7 7 11 11 26 5 5 5 14 14 28 8 8 8 9 9 30 6 6 15 6 6 6 32 32 33 10 10 10 15 15 35 12 12 14 7 7 7 37 37 38 1 1 3 12 12 20 15 15 21 2 2 18 19 19 20 2 2 2 46 46 47 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 17 42 42 44 45 45 7 10 23 10 23 23 8 12 13 12 13 13 9 16 17 16 17 17 11 24 25 24 25 25 11 26 27 26 27 27 14 28 29 28 29 29 9 30 31 30 31 31 15 18 18 32 33 34 33 34 34 15 35 36 35 36 36 14 19 19 37 38 39 38 39 39 3 7 7 20 40 40 21 41 41 18 21 21 20 43 43 46 47 48 47 48 48 117.716 120.8154 111.4031 121.9828 107.9865 110.2312 105.0327 113.4955 109.2965 107.4259 110.8714 108.209 107.2937 110.3391 111.2287 109.8134 106.6827 110.4083 108.3093 110.9308 111.8841 111.3574 109.0579 108.541 104.84 112.5791 109.155 109.7055 109.85 109.701 105.6121 112.2521 109.4777 109.2902 109.2119 110.0596 106.3753 109.9532 110.0565 111.2888 110.139 109.4378 105.8932 111.7846 110.3654 109.859 109.3343 109.7261 105.5832 122.9471 118.3557 118.6704 112.0733 112.0618 111.7003 108.8109 105.2403 106.5773 111.7685 109.4526 110.2363 110.416 109.1714 105.6153 121.6163 120.1653 118.2182 112.3574 111.2744 111.5456 107.2604 107.308 106.8011 118.0192 125.1368 116.6207 120.0975 121.3221 118.5791 121.616 119.587 118.7968 112.5581 125.683 121.7589 117.6767 120.2975 122.0255 110.3628 101.8113 110.3612 110.9669 111.9276 110.9777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 22 22 20 20 20 17 17 42 42 4 4 42 42 7 7 7 10 10 10 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 7 7 7 23 23 23 5 5 5 12 12 12 13 13 13 5 5 8 8 13 13 5 5 5 8 8 8 12 12 12 5 5 5 16 16 16 17 17 17 5 5 5 9 9 9 17 17 17 5 5 9 9 16 16 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 18 18 6 6 15 15 10 10 35 35 36 36 12 12 14 14 12 12 40 40 15 15 41 41 2 2 18 18 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 4 4 4 4 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 18 21 46 47 48 44 45 44 45 1 7 1 7 8 12 13 8 12 13 8 12 13 9 16 17 9 16 17 9 16 17 14 28 29 14 28 29 14 28 29 11 24 25 11 24 25 11 24 25 15 18 15 18 15 18 32 33 34 32 33 34 32 33 34 11 26 27 11 26 27 11 26 27 37 38 39 37 38 39 37 38 39 1 3 1 3 1 3 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 15 35 36 15 35 36 15 35 36 14 19 14 19 20 40 20 40 12 19 12 19 12 19 21 41 21 41 2 21 2 21 20 43 20 43 19 43 19 43 179.946 -0.1003 -62.0922 -179.9677 62.145 83.3405 -30.8818 -122.9946 122.7831 -10.8505 174.2966 -161.7108 23.4363 -51.1721 -169.365 70.7556 73.1476 -45.0452 -164.9246 -170.7478 71.0594 -48.82 51.538 173.5687 -69.4672 -71.9245 50.1062 167.0703 170.6661 -67.3032 49.6609 66.4343 -55.0643 -172.1378 -167.7224 70.7791 -46.2944 -49.7545 -171.2531 71.6734 52.9542 -69.3045 175.4163 173.8999 51.6412 -63.638 -68.6216 169.1197 53.8405 13.5365 -168.3766 -106.8396 71.2472 134.3045 -47.6087 -71.6811 50.988 170.5005 50.2054 172.8745 -67.6131 166.6765 -70.6545 48.858 -53.1945 -174.6498 69.2069 -176.8594 61.6853 -54.4581 69.4579 -51.9974 -168.1407 53.2606 173.5548 -67.2868 176.3583 -63.3474 55.8109 -67.5656 52.7286 171.887 129.764 -55.7935 7.3704 -178.1871 -109.0624 65.3801 -56.0421 65.8736 -178.1027 65.8237 -172.2606 -56.237 -178.5067 -56.591 59.4326 55.9296 -66.577 178.0664 177.5369 55.0304 -60.3262 -66.0346 171.4588 56.1023 -52.6414 -175.284 68.9654 68.8079 -53.8348 -169.5854 -175.1698 62.1875 -53.5631 -0.6311 179.5228 -178.7122 1.4417 -179.3943 1.0143 -1.2242 179.1844 20.0868 -160.0642 142.1782 -37.9728 -102.1324 77.7166 -0.7102 179.4442 179.4386 -0.4071 -179.7737 0.2706 -0.1711 179.8731 -0.2544 179.9234 179.5924 -0.2297 -179.4723 0.3466 0.4774 -179.7037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15229 LenP2D= 48507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.87D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00251 0.00302 0.00474 0.00543 0.00589 0.00679 0.00829 0.00901 0.01072 0.01095 0.01284 0.01509 0.01571 0.01946 0.02038 0.02046 0.02063 0.02075 0.02099 0.02109 0.02122 0.02165 0.02978 0.03430 0.03596 0.04030 0.04101 0.04253 0.04609 0.04746 0.04766 0.04816 0.05091 0.05230 0.05309 0.05361 0.05396 0.05459 0.05486 0.05578 0.05947 0.06096 0.06545 0.06696 0.07661 0.07958 0.08039 0.08121 0.08390 0.08424 0.08486 0.09285 0.09298 0.09914 0.10591 0.10795 0.11450 0.12372 0.13500 0.14637 0.15200 0.15707 0.15899 0.15989 0.16000 0.16000 0.16000 0.16000 0.16006 0.16022 0.16058 0.16088 0.16095 0.16281 0.16435 0.16547 0.18370 0.21245 0.21490 0.22127 0.22542 0.23552 0.24711 0.24915 0.25064 0.25389 0.25822 0.26369 0.26915 0.27043 0.27517 0.27921 0.28432 0.28449 0.28800 0.29012 0.29332 0.29693 0.30604 0.31570 0.31983 0.32517 0.32560 0.32653 0.32674 0.32815 0.32827 0.32947 0.32976 0.33047 0.33253 0.33865 0.33923 0.33933 0.34080 0.34199 0.34368 0.34398 0.34545 0.34657 0.34792 0.35143 0.36022 0.39096 0.39471 0.40423 0.40811 0.41725 0.42487 0.42876 0.44057 0.44668 0.45165 0.45673 0.47481 0.49105 0.81203 RFO step: Lambda=-1.55876696D-06. 1 2 3 0.00170496 0.00000293 0.00000000 0.00002506 0.00002498 0.00002498 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 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 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2.06056 2.09651 2.12606 1.94516 1.83569 1.94507 1.91321 1.90992 1.91343 -3.14015 -0.00044 -1.07179 3.13952 1.06744 0.98177 -1.12248 -2.16354 2.01539 -0.02901 -3.09222 3.11656 0.05336 -0.87843 -2.95035 1.23392 1.34610 -0.72582 -2.82473 -2.94664 1.26462 -0.83428 0.88274 2.98999 -1.25251 -1.32607 0.78117 2.82187 2.93903 -1.23692 0.80378 1.14025 -0.97943 -3.05060 -2.90504 1.25846 -0.81271 -0.86264 -2.98232 1.22969 0.92230 -1.20887 3.06855 3.03565 0.90448 -1.10128 -1.19252 2.95949 0.95372 0.17776 -3.00350 -1.92134 1.18059 2.29229 -0.88897 -1.09268 1.02402 3.10800 1.02113 3.13783 -1.06138 3.06318 -1.10330 0.98068 -0.91712 -3.05310 1.20001 -3.05854 1.08867 -0.94141 1.25614 -0.87983 -2.90991 0.82325 2.92140 -1.29449 2.95602 -1.22901 0.83828 -1.30493 0.79322 2.86052 2.29062 -0.93297 0.13713 -3.08646 -1.87710 1.18250 -0.97044 1.15730 -3.07805 1.15588 -2.99957 -0.95173 -3.10021 -0.97247 1.07537 0.96474 -1.18259 3.07091 3.09117 0.94384 -1.08585 -1.13907 2.99679 0.96710 -0.94653 -3.08181 1.17528 1.18227 -0.95302 -2.97911 -3.05965 1.08825 -0.93784 -0.00673 3.12068 -3.10884 0.01857 -3.12290 0.01484 -0.01892 3.11882 0.39086 -2.73652 2.53255 -0.59483 -1.71776 1.43805 -0.00397 -3.13859 3.12369 -0.01094 -3.13926 0.00412 0.00602 -3.13379 -0.01092 -3.14112 3.12369 -0.00651 -3.12880 0.00119 0.01082 3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000050 0.009010 0.001705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.828373e-06 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 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 18 18 19 19 20 21 22 22 22 17 20 22 4 17 42 44 45 6 7 10 23 8 12 13 9 16 17 11 24 25 11 26 27 14 28 29 30 31 15 18 32 33 34 15 35 36 19 37 38 39 20 40 21 41 21 43 46 47 48 1.2702 1.4082 1.463 1.4228 1.3918 1.0196 1.0309 1.0314 1.5831 1.5871 1.5513 1.1135 1.5687 1.556 1.5594 1.5543 1.5654 1.5602 1.5422 1.1088 1.107 1.542 1.1051 1.1092 1.5389 1.1066 1.1034 1.1045 1.1075 1.4279 1.4159 1.1015 1.1055 1.1032 1.5204 1.1071 1.1114 1.4141 1.1062 1.1054 1.1037 1.4122 1.0942 1.4106 1.0976 1.415 1.094 1.1081 1.1002 1.108 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 20 4 4 17 3 3 44 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 16 6 6 6 11 11 24 7 7 7 11 11 26 5 5 5 14 14 28 8 8 8 9 9 30 6 6 15 6 6 6 32 32 33 10 10 10 15 15 35 12 12 14 7 7 7 37 37 38 1 1 3 12 12 20 15 15 21 2 2 18 19 19 20 2 2 2 46 46 47 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 17 42 42 44 45 45 7 10 23 10 23 23 8 12 13 12 13 13 9 16 17 16 17 17 11 24 25 24 25 25 11 26 27 26 27 27 14 28 29 28 29 29 9 30 31 30 31 31 15 18 18 32 33 34 33 34 34 15 35 36 35 36 36 14 19 19 37 38 39 38 39 39 3 7 7 20 40 40 21 41 41 18 21 21 20 43 43 46 47 48 47 48 48 117.2518 122.7127 115.1311 122.1559 109.7769 109.9943 109.5633 113.701 110.5576 106.5315 112.3672 107.7135 105.4076 109.9155 111.2467 110.0142 107.306 109.7979 108.5067 110.7953 111.6261 112.7197 108.2565 108.8912 104.2638 113.585 108.8683 108.5202 109.362 110.2325 105.9844 113.3757 108.7789 107.9842 109.7449 109.3334 107.4415 109.8282 110.6954 110.6257 109.8244 108.6222 107.1865 111.1916 111.1468 109.2216 109.209 109.3668 106.5849 123.2429 118.6047 118.1123 112.136 110.6847 111.0643 108.477 106.711 107.5689 111.6712 110.3823 108.701 109.7498 110.0097 106.1727 121.1855 119.2959 119.514 112.5608 109.8441 110.8688 107.8893 108.1701 107.3213 119.9508 124.0985 115.7856 121.9267 121.375 116.698 122.4819 118.6549 118.8619 115.2099 124.681 120.109 118.0626 120.1347 121.7993 111.4531 105.1774 111.4476 109.6131 109.4347 109.6253 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 22 22 20 20 20 17 17 42 42 4 4 42 42 7 7 7 10 10 10 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 7 7 7 23 23 23 5 5 5 12 12 12 13 13 13 5 5 8 8 13 13 5 5 5 8 8 8 12 12 12 5 5 5 16 16 16 17 17 17 5 5 5 9 9 9 17 17 17 5 5 9 9 16 16 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 18 18 6 6 15 15 10 10 35 35 36 36 12 12 14 14 12 12 40 40 15 15 41 41 2 2 18 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 22 22 22 4 4 4 4 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 18 21 46 47 48 44 45 44 45 1 7 1 7 8 12 13 8 12 13 8 12 13 9 16 17 9 16 17 9 16 17 14 28 29 14 28 29 14 28 29 11 24 25 11 24 25 11 24 25 15 18 15 18 15 18 32 33 34 32 33 34 32 33 34 11 26 27 11 26 27 11 26 27 37 38 39 37 38 39 37 38 39 1 3 1 3 1 3 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 15 35 36 15 35 36 15 35 36 14 19 14 19 20 40 20 40 12 19 12 19 12 19 21 41 21 41 2 21 2 21 20 43 20 43 19 43 19 -179.8864 0.0036 -61.4289 179.8669 61.1511 56.3316 -64.2982 -123.4561 115.914 -1.507 -177.0273 178.266 2.7457 -50.3645 -169.072 70.6578 77.1162 -41.5913 -161.8615 -168.8483 72.4442 -47.826 50.5845 171.3174 -71.7243 -75.9523 44.7807 161.7389 168.3876 -70.8795 46.0787 65.3235 -56.116 -174.7812 -166.4659 72.0946 -46.5706 -49.4214 -170.8609 70.4739 52.908 -69.1989 175.8786 174.0123 51.9053 -63.0171 -68.2442 169.6489 54.7264 10.2592 -172.091 -110.0026 67.6472 131.4161 -50.9341 -62.7916 58.4941 177.9119 58.3012 179.5869 -60.9953 175.2953 -63.419 55.9988 -52.5477 -174.9391 68.7513 -175.2587 62.3498 -53.9597 71.967 -50.4245 -166.734 47.0521 167.2885 -74.2652 169.2562 -70.5074 47.9389 -74.9178 45.3187 163.7649 131.2416 -53.4462 7.8681 -176.8197 -107.5128 67.7993 -55.6591 66.2333 -176.4456 66.1737 -171.934 -54.6128 -177.6842 -55.7919 61.5292 55.2992 -67.713 176.0003 177.153 54.1408 -62.1459 -65.239 171.7487 55.4621 -54.2917 -176.6722 67.2579 67.6684 -54.7121 -170.782 -175.3998 62.2197 -53.8502 -0.5045 178.7128 -178.1651 1.0522 -178.8455 0.931 -1.074 178.7025 22.4976 -156.7181 145.2399 -33.9757 -98.292 82.4924 -0.2256 -179.8174 179.005 -0.5868 -179.8656 0.239 0.348 -179.5474 -0.6148 -179.9491 178.9762 -0.3581 -179.2778 0.0448 0.6071 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 0 276.2047999999998 AuxInfo=1/0/N:13,16,22,11,19,14,21,10,8,9,18,15,20,12,5,17,6,7,4,3,1,2/CRV:5.3,7.3,11.3,12.3,13.3,14.3,16.3,21.1/rA:48O1ONNCCCCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s5;s8s9;s6;s6;s10;s12s14;s7;s1s3s7;s12;s15;s2s18;s19s20;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s16;s18;s19;s3;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.327664 0.000000 2.260763 8.057258 0.000000 2.728665 8.641165 1.423545 0.000000 3.591827 6.147688 3.031732 4.335161 0.000000 3.888941 4.833370 3.776152 4.794388 1.565773 0.000000 2.461585 7.441400 2.519394 3.848328 1.559180 2.613290 0.000000 4.063137 5.191192 4.715711 5.713987 2.558239 1.550799 2.997505 0.000000 2.784453 7.615949 3.817361 4.972455 2.556834 3.007906 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-454.4478 -34.6848 -17.2258 15.9511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:13,16,22,11,19,14,21,10,8,9,18,15,20,12,5,17,6,7,4,3,1,2/CRV:5.3,7.3,11.3,12.3,13.3,14.3,16.3,21.1/rA:48O1ONNCCCCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s5;s8s9;s6;s6;s10;s12s14;s7;s1s3s7;s12;s15;s2s18;s19s20;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s16;s18;s19;s3;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.594200 0.000000 2.305620 8.280600 0.000000 2.796718 9.069262 1.422792 0.000000 3.688396 6.268343 3.041174 4.403561 0.000000 4.027660 4.929820 3.828382 4.971098 1.583135 0.000000 2.503910 7.578915 2.502071 3.850670 1.587081 2.654253 0.000000 4.176381 5.254242 4.756874 5.881097 2.580500 1.568686 3.024079 0.000000 2.812085 7.707344 3.812598 5.003936 2.585759 3.039726 1.554276 2.544718 0.000000 5.036678 6.480415 4.361976 5.761886 1.551305 2.576364 2.607526 3.227558 3.256699 0.000000 3.176388 6.708808 4.415266 5.457217 3.016823 2.602887 2.587579 1.542190 1.542048 3.852798 0.000000 5.558535 3.708326 5.051146 6.151157 2.590907 1.555996 4.013672 2.516764 4.413585 2.882286 3.923765 0.000000 3.604380 5.098772 3.381281 4.159132 2.574496 1.559427 3.230672 2.559238 3.771039 3.922489 3.158873 2.528504 0.000000 6.211367 5.760352 5.185662 6.483228 2.528698 3.068222 3.943206 4.013243 4.690826 1.538901 5.014783 2.568863 4.301847 0.000000 6.434571 4.240204 5.596925 6.784301 2.935638 2.626043 4.489909 3.572571 5.049478 2.531396 4.901248 1.427930 3.738956 1.520422 0.000000 3.381330 8.857204 2.990755 4.269469 2.607811 4.028881 1.565429 4.425203 2.528001 2.966230 3.932537 5.174966 4.683334 4.323648 5.293206 0.000000 1.270229 8.051318 1.391805 2.470185 2.620219 3.293983 1.560152 3.806869 2.533788 3.972206 3.166126 4.749869 3.093518 5.087829 5.446312 2.467417 0.000000 6.369836 2.381532 6.047615 6.979221 3.903626 2.556438 5.199671 3.108852 5.417117 4.275219 4.579568 1.415880 2.976862 3.847949 2.439062 6.485420 5.741405 0.000000 7.806118 3.750630 6.907185 8.026604 4.347266 3.906618 5.903728 4.718870 6.408446 3.814624 6.150961 2.452545 4.859329 2.535733 1.414149 6.659638 6.832029 2.787202 0.000000 7.760660 1.408240 7.283011 8.198123 5.059754 3.877036 6.465803 4.395037 6.708956 5.144927 5.909840 2.472642 4.319254 4.356020 2.836302 7.643255 7.076355 1.412228 2.422837 0.000000 8.411657 2.500646 7.671889 8.680111 5.254493 4.425477 6.779491 5.085098 7.153002 4.973580 6.607901 2.870938 5.123592 3.852974 2.476312 7.732805 7.564147 2.449833 1.410592 1.415044 0.000000 10.020111 1.462974 9.589305 10.377443 7.508495 6.269483 8.893222 6.613548 9.050173 7.546071 8.098857 4.921683 6.499928 6.631847 5.147309 10.094382 9.424732 3.718631 4.294901 2.451569 2.886559 0.000000 3.932670 6.437327 2.600423 3.876587 1.113498 2.179309 2.198654 3.511405 3.520607 2.136422 3.969308 2.894698 2.666284 2.615176 3.075553 2.914727 2.733383 4.161720 4.395475 5.220701 5.329832 7.623358 0.000000 5.008361 5.349597 5.486431 6.719963 2.879400 2.194356 3.438153 1.108796 2.834349 2.953356 2.177525 2.664056 3.508807 3.703396 3.362969 4.590588 4.539419 3.335811 4.409445 4.403423 4.874735 6.585641 3.897994 0.000000 4.781385 4.637315 5.478435 6.456562 3.533220 2.188481 4.032106 1.107014 3.506153 4.204191 2.187385 2.751954 2.733314 4.754791 3.992971 5.490924 4.580425 2.797726 4.924524 4.039296 4.977818 6.027082 4.332275 1.769443 0.000000 2.551252 8.702435 4.015587 5.028226 3.536497 4.040242 2.177824 3.500297 1.105109 4.243721 2.179587 5.475925 4.526745 5.717462 6.138226 2.761012 2.671840 6.432750 7.506607 7.755193 8.244371 10.071564 4.340954 3.839718 4.342037 0.000000 3.882021 7.863904 4.640247 5.921289 2.869240 3.442285 2.170447 2.826186 1.109248 2.969765 2.177366 4.558227 4.503544 4.445234 4.952579 2.678830 3.477469 5.627055 6.244818 6.797546 7.081243 9.124038 3.892114 2.664578 3.835750 1.785089 0.000000 5.335448 6.444777 5.103495 6.509747 2.201009 2.792734 2.962302 2.881465 3.050251 1.106595 3.513583 3.071716 4.299479 2.178952 2.844507 3.410106 4.448259 4.322635 4.012169 5.171955 5.060008 7.504374 3.070484 2.277029 3.843936 4.063184 2.481346 0.000000 5.234438 7.548015 4.417387 5.815612 2.197721 3.541476 2.758304 4.150240 3.538917 1.103399 4.488861 3.953042 4.749461 2.161054 3.471441 2.486474 4.125411 5.357876 4.655841 6.192639 5.912563 8.574506 2.544930 3.870155 5.187714 4.348654 3.153117 1.778657 0.000000 2.566539 6.908700 4.097553 4.907899 3.450077 2.920688 2.890629 2.197101 2.172227 4.587595 1.104496 4.336907 2.890161 5.677708 5.470296 4.312878 2.881995 4.843006 6.718740 6.231775 7.072172 8.349885 4.196857 3.101182 2.517051 2.468114 3.083714 4.436846 5.206518 0.000000 3.971441 7.135315 5.454360 6.453094 4.012017 3.547555 3.532987 2.174765 2.176517 4.612576 1.107527 4.686145 4.149783 5.781221 5.632239 4.699814 4.147170 5.193526 6.789612 6.442159 7.169578 8.488144 5.020299 2.468582 2.525752 2.523609 2.475862 4.049462 5.217008 1.773372 0.000000 2.623656 6.088222 2.876799 3.526406 2.863170 2.222537 2.934494 2.813535 3.381459 4.355563 2.831455 3.508859 1.101521 5.026385 4.677208 4.403321 2.393068 3.999243 5.880491 5.372189 6.198620 7.515352 3.023064 3.863340 3.061974 3.911270 4.308525 4.694355 5.036426 2.252844 3.828081 0.000000 4.022910 5.283140 3.146253 3.791373 2.807726 2.207247 3.619676 3.529562 4.507133 4.118212 4.148880 2.802401 1.105535 4.249672 3.755974 4.871476 3.330645 3.296961 4.793322 4.459619 5.111368 6.588346 2.437406 4.364712 3.761450 5.241900 5.214008 4.730845 4.847624 3.880748 5.186197 1.790931 0.000000 4.371746 4.427648 4.396061 5.007842 3.545737 2.210332 4.227431 2.819796 4.516919 4.749074 3.572388 2.745873 1.103217 4.972972 4.108557 5.726615 4.072103 2.629789 5.012403 3.918467 4.968402 5.860775 3.696374 3.775239 2.536974 5.254133 5.219455 4.984546 5.670716 3.221978 4.389443 1.768980 1.782022 0.000000 7.153797 6.213178 6.182052 7.503032 3.498037 4.038399 4.774898 4.755930 5.373311 2.186454 5.757244 3.406888 5.358128 1.107085 2.162150 4.947668 6.040694 4.549183 2.680982 4.820374 4.062827 6.913126 3.663001 4.222746 5.479308 6.382499 4.923456 2.490266 2.518476 6.532044 6.397966 6.078669 5.345319 5.973674 0.000000 6.315193 6.244289 4.904755 6.106823 2.813092 3.559715 4.175560 4.761514 5.217721 2.167986 5.658929 3.149761 4.498316 1.111391 2.168707 4.385800 5.104537 4.389017 3.002597 4.859229 4.304092 7.073033 2.441154 4.631432 5.504089 6.170106 5.104927 3.083946 2.440195 6.184652 6.533235 5.200115 4.177061 5.252828 1.773766 0.000000 3.945988 8.986338 2.844929 4.069421 2.792096 4.335403 2.236719 5.054601 3.509867 3.065897 4.788283 5.301886 4.897485 4.140770 5.238660 1.106171 2.857088 6.654120 6.543000 7.723559 7.688375 10.161143 2.684629 5.232780 6.098034 3.819843 3.662440 3.792653 2.424919 5.102930 5.648533 4.736249 4.836558 5.987857 4.768379 3.929912 0.000000 3.145029 9.752054 3.142195 4.181669 3.553759 4.844066 2.201655 5.094761 2.851086 4.051767 4.299394 6.119488 5.295978 5.425787 6.349827 1.105394 2.561712 7.370678 7.731553 8.591051 8.764082 11.035279 3.823024 5.348189 6.114804 2.634746 3.140687 4.403463 3.564990 4.520682 4.969350 4.805448 5.515395 6.318844 6.046727 5.459564 1.787938 0.000000 4.265211 9.020348 4.063097 5.368304 2.980674 4.367791 2.213502 4.553115 2.680145 2.790342 4.134000 5.353518 5.307501 4.207019 5.301020 1.103672 3.440021 6.692616 6.604129 7.766196 7.742303 10.198006 3.487894 4.453235 5.656212 2.980408 2.358998 2.985923 2.132988 4.747711 4.726498 5.140213 5.585418 6.293978 4.609851 4.436947 1.789727 1.779451 0.000000 6.125132 2.521177 6.093743 6.895117 4.298894 2.764527 5.366114 3.037140 5.434389 4.937631 4.359285 2.194370 2.761601 4.755711 3.446568 6.791351 5.699031 1.094219 3.880334 2.140154 3.417416 3.981011 4.608736 3.511799 2.406073 6.355797 5.792275 4.928957 6.017537 4.429645 4.908097 3.653916 3.269960 2.054450 5.521353 5.278589 7.059237 7.566824 7.084468 0.000000 8.553485 4.654688 7.506369 8.653848 4.955961 4.788500 6.490748 5.606003 7.060361 4.157865 6.974874 3.441337 5.803612 2.713510 2.166385 7.031044 7.503069 3.884755 1.097613 3.416909 2.165465 4.957167 4.935117 5.186232 5.909594 8.148202 6.784626 4.388427 4.806536 7.607321 7.601312 6.793230 5.659316 6.046708 2.467332 3.038685 6.814534 8.129877 6.878368 4.977825 0.000000 3.233229 8.107341 1.019649 2.072741 2.801297 3.801270 2.669211 4.945770 4.169662 3.924187 4.855758 4.796507 3.566421 4.561032 5.107210 2.918565 2.118353 5.893058 6.365778 7.016577 7.233782 9.335781 2.068009 5.547090 5.724174 4.541621 4.820889 4.820289 3.896970 4.717345 5.924911 3.365819 3.126853 4.625297 5.529971 4.119656 2.439130 3.317351 3.915564 6.112245 6.860427 0.000000 9.501894 2.802130 8.708826 9.692243 6.312157 5.519449 7.848901 6.137281 8.218263 5.934482 7.668384 3.964747 6.180733 4.711913 3.459763 8.750765 8.644247 3.452331 2.176248 2.197875 1.093996 2.595523 6.347881 5.869838 5.979311 9.313725 8.099641 6.000023 6.819046 8.142913 8.185872 7.263824 6.119824 5.970680 4.749200 5.098662 8.665696 9.798299 8.720005 4.328267 2.489687 8.230866 0.000000 2.734076 9.949926 2.019809 1.030887 5.012435 5.665284 4.160659 6.394193 5.161850 6.322029 5.738475 6.953293 4.933307 7.197808 7.592751 4.380828 2.724381 7.813560 8.883456 9.077977 9.573866 11.287731 4.616338 7.215416 7.004359 4.964246 6.088014 6.999644 6.270247 5.157468 6.646300 4.160913 4.707020 5.772082 8.177402 6.864844 4.281262 4.028299 5.474601 7.690589 9.497833 2.764241 10.604647 0.000000 2.850607 8.649710 2.022814 1.031441 4.649852 4.884070 4.221021 5.747787 5.213175 6.120395 5.374093 6.042742 3.798779 6.774489 6.848522 4.937996 2.777638 6.683153 8.042842 7.910943 8.537387 9.977543 4.183000 6.691773 6.158735 5.273069 6.209629 6.804970 6.343161 4.672691 6.350156 3.110011 3.460995 4.477939 7.842845 6.467311 4.853740 4.903455 6.011228 6.460369 8.766775 2.729689 9.544490 1.684840 0.000000 10.311687 2.133973 9.637955 10.379716 7.682820 6.567975 9.140954 7.141716 9.473775 7.704375 8.636988 5.157593 6.735268 6.635170 5.207644 10.267726 9.629040 4.089941 4.229218 2.776952 2.874379 1.108052 7.644904 7.146904 6.662510 10.511348 9.567340 7.803135 8.678154 8.865062 9.134042 7.792137 6.641408 6.180553 6.909685 6.918350 10.214932 11.234782 10.412315 4.484708 4.761841 9.295251 2.389576 11.333886 10.009665 0.000000 10.553923 2.047776 10.252296 10.958009 8.311467 6.973429 9.624483 7.212675 9.707586 8.460281 8.637443 5.741211 7.051170 7.631042 6.125963 10.901804 10.060115 4.429160 5.360694 3.330658 3.960217 1.100152 8.444753 7.258753 6.496930 10.687164 9.839836 8.387246 9.513141 8.802409 8.966100 8.007745 7.182851 6.281920 7.956725 8.076916 11.012812 11.799683 11.043483 4.448468 6.053593 10.073850 3.689198 11.856925 10.472920 1.804574 0.000000 10.438818 2.133897 10.057767 10.955128 7.722849 6.557939 9.116985 6.768158 9.182311 7.554065 8.277784 5.155461 7.022503 6.615798 5.198086 10.247275 9.810653 4.087435 4.218643 2.774885 2.870539 1.108043 7.933202 6.558480 6.234448 10.226656 9.124172 7.397088 8.559377 8.659932 8.581208 8.037154 7.187343 6.462692 6.730466 7.162732 10.348045 11.219934 10.231458 4.480302 4.744963 9.773114 2.385470 11.840494 10.623767 1.809026 1.804702 0.000000 0.5498806 0.1579520 0.1497529 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= 261 261 262 263 263 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15125 LenP2D= 48083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.14D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.699434109680 -959.737074930790 -0.037640821110 -960.029637567943 -0.292562637153 -959.963897286350 0.065740281593 -960.149286654755 -0.185389368406 -960.159040233224 -0.009753578469 -960.160346976365 -0.001306743141 -960.160567645869 -0.000220669504 -960.160572799840 -0.000005153972 -960.160427173284 0.000145626556 -960.160427474975 -0.000000301691 -960.160427962462 -0.000000487486 -960.160428255360 -0.000000292899 -960.160428324342 -0.000000068982 -960.160428326970 -0.000000002628 -960.160428327237 -0.000000000266 -960.160428327285 -0.000000000048 -960.160428327290 -0.000000000005 -960.160428327 18 9.561986813917e+02 -6.119836445062e+03 2.261778836182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.28969622e-01 -9.94333457e-01 -2.46540074e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031906895 0.054996264 0.024157595 -0.003717839 0.011210220 -0.000033614 -0.013145974 -0.005527124 0.002022484 0.011571051 0.005195710 -0.000980416 -0.002531082 -0.005017511 0.001280068 -0.002811565 -0.000542791 -0.004037717 0.004134553 0.004646495 -0.001715736 -0.001334574 0.002510751 0.006439129 0.006634150 0.002253908 0.003519453 0.002046344 -0.006630681 0.000663293 0.003362216 0.010652190 0.003934794 0.006467828 0.000965088 -0.001371985 0.000939777 0.010953645 0.001184456 0.004170551 -0.009967572 0.001790385 -0.000803582 -0.008202778 0.000122348 0.003380008 -0.006659374 0.000282425 -0.018727771 -0.047077210 -0.030380327 -0.001128649 -0.004917841 -0.000162646 -0.001356307 -0.002596726 0.000033098 0.008805369 0.010914725 0.001983547 -0.005049940 -0.001747584 -0.001111450 0.003269230 0.013238755 0.000744227 -0.001633294 -0.001265478 0.003805797 -0.000118863 0.000236184 0.000273685 -0.000958033 -0.000224659 -0.001650580 -0.001790155 -0.001025365 -0.002067303 -0.001361902 -0.001664481 0.000012428 -0.001109238 -0.000448553 -0.001587973 -0.002431601 0.000788091 -0.002023426 -0.000454574 -0.003594581 0.002878193 -0.000594417 -0.000645714 0.001104646 0.003542066 0.000684538 -0.001136298 0.000359119 -0.003436356 -0.006312021 -0.001478650 0.001266682 0.000521814 -0.000946289 0.001061408 -0.000894923 0.002884631 -0.000438893 0.000163905 -0.000560819 -0.002439364 -0.006155271 0.004044289 0.003244619 0.000550618 -0.000234324 -0.001771383 0.004209274 -0.003427228 0.001555006 0.000531619 0.000029022 -0.004729160 0.000199382 0.002175547 -0.001832362 0.004739027 -0.007268005 -0.001405480 -0.000776262 0.002742841 -0.002946658 -0.004086764 -0.007102077 0.001761955 0.001881958 -0.005533692 -0.004814819 -0.006203835 -0.008168205 -0.001391007 -0.000923405 -0.006686838 -0.005174727 0.004582307 0.054996264 0.008579859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -960.173551345436 -960.173730860199 -0.000179514763 -960.173730817277 0.000000042922 -960.173732109224 -0.000001291947 -960.173690022275 0.000042086949 -960.173690303154 -0.000000280878 -960.173689739746 0.000000563408 -960.173691003393 -0.000001263647 -960.173691033270 -0.000000029877 -960.173691034843 -0.000000001573 -960.173691035085 -0.000000000242 -960.173691035105 -0.000000000020 -960.173691035121 -0.000000000016 -960.173691035 13 9.552730273684e+02 -6.068281099108e+03 2.236600060788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785710 -18.731544 -14.045934 -14.018884 -9.995537 -9.955637 -9.947282 -9.924287 -9.916163 -9.909798 -9.906703 -9.901082 -9.899965 -9.898771 -9.896676 -9.893488 -9.892433 -9.891003 -9.883801 -9.883337 -9.877522 -9.875431 -0.960713 -0.953051 -0.886595 -0.788406 -0.764148 -0.735401 -0.716767 -0.709530 -0.681095 -0.664334 -0.658161 -0.626967 -0.609270 -0.603241 -0.571863 -0.556559 -0.543141 -0.537929 -0.512074 -0.508402 -0.476860 -0.463408 -0.460658 -0.459061 -0.438675 -0.429611 -0.416386 -0.408010 -0.404286 -0.403444 -0.385332 -0.380650 -0.376679 -0.376283 -0.367383 -0.365657 -0.355758 -0.351434 -0.344678 -0.339770 -0.332961 -0.324059 -0.322490 -0.317336 -0.310370 -0.304389 -0.299804 -0.296530 -0.291536 -0.279039 -0.274315 -0.264454 -0.260590 -0.251328 -0.248717 -0.222881 -0.213400 -0.211616 -0.199047 -0.182167 -0.033653 -0.024116 -0.016548 0.041105 0.048258 0.052726 0.080889 0.089851 0.091742 0.096525 0.097567 0.100950 0.108896 0.113036 0.117168 0.121240 0.127522 0.131306 0.133007 0.139846 0.144410 0.147398 0.151257 0.152604 0.156861 0.159075 0.168719 0.170806 0.171090 0.177615 0.183546 0.186829 0.190373 0.195656 0.196641 0.201892 0.206668 0.213306 0.217184 0.222630 0.233568 0.234639 0.238530 0.238986 0.245245 0.253036 0.257841 0.260243 0.275382 0.282337 0.289565 0.290758 0.294068 0.302185 0.303802 0.315143 0.321911 0.327648 0.331518 0.338753 0.344321 0.349057 0.357078 0.365249 0.370026 0.379802 0.382959 0.387406 0.391041 0.394877 0.409212 0.412374 0.418773 0.425899 0.427682 0.430288 0.439257 0.442565 0.453187 0.455481 0.459602 0.465753 0.473363 0.482879 0.489226 0.498948 0.505286 0.510865 0.525599 0.533357 0.539043 0.539701 0.552074 0.558830 0.572841 0.580019 0.587799 0.598526 0.610793 0.625568 0.637937 0.638569 0.649753 0.662084 0.673282 0.684694 0.716822 0.725055 0.749636 0.757299 0.784327 0.796861 0.813914 0.817950 0.820261 0.831547 0.861263 0.871477 0.880440 0.893100 0.904397 0.908687 0.928961 0.938632 0.952251 0.962094 0.963792 0.986469 0.989831 1.008111 1.012900 1.021135 1.032910 1.048187 1.050226 1.063004 1.080435 1.094217 1.099724 1.110387 1.121449 1.128295 1.136876 1.156418 1.165701 1.180576 1.186947 1.198246 1.206796 1.224667 1.235796 1.244274 1.266684 1.297389 1.309261 1.329895 1.343331 1.384586 1.398312 1.418020 1.439225 1.467256 1.499055 1.504893 1.538369 1.584025 1.776899 1.795567 22.337123 22.483624 22.516415 22.549567 22.576507 22.588314 22.615644 22.635177 22.646561 22.669441 22.688500 22.699158 22.722494 22.728407 22.742737 22.753119 22.800371 22.817329 31.422601 31.490588 41.566022 41.594676 29.116564 29.117106 22.046270 22.050335 15.955964 15.956096 15.958356 15.958506 15.959038 15.958035 15.954143 15.953924 15.954178 15.954212 15.956370 15.955856 15.956391 15.952502 15.956925 15.956910 15.957249 15.955262 2.536380 2.310172 2.299817 1.382853 1.504487 1.757030 1.421628 1.555286 1.529211 1.552246 1.569374 1.570195 1.395906 1.454718 1.614734 1.449421 1.578668 1.358833 1.433880 1.416656 1.504083 1.513023 1.277480 1.286972 1.206737 1.154495 1.366789 1.150625 1.239173 1.066709 1.190680 1.096892 1.180604 1.286086 1.307442 1.309615 1.674125 1.167576 1.300452 1.145662 1.207544 1.321600 1.209952 1.428548 1.345885 1.383451 1.333681 1.318852 1.333277 1.606561 1.755759 1.284129 1.514679 1.498140 1.455618 1.967565 1.805204 1.286966 2.261437 1.660758 1.380866 2.149074 1.634422 1.527074 1.881383 1.243916 1.181712 1.159104 1.202838 1.380291 1.190248 1.472510 1.478799 1.295698 1.320257 1.336883 1.213305 1.289678 1.378688 1.236657 1.371942 1.233591 1.221487 1.278665 1.262762 1.351751 1.280683 1.351834 1.389405 1.481027 1.418242 1.314821 1.314732 1.505025 1.331767 1.431444 1.438192 1.234996 1.326664 1.444820 1.490018 1.246998 1.639317 1.431183 1.341065 1.533978 1.391480 1.470987 1.709121 1.438958 1.499338 1.688865 1.447433 2.019501 1.370479 1.644524 1.667251 1.838041 1.722312 2.083063 1.825963 1.866272 2.012779 2.126684 2.109323 1.809454 1.905850 1.774532 2.096391 1.815338 1.780087 1.982382 2.190647 2.172411 2.119301 2.178491 1.957068 1.874508 2.213892 2.097927 2.208192 1.843873 2.002841 1.987427 2.607626 2.299095 2.255361 1.844242 2.077977 2.072689 2.061440 2.192053 2.022915 2.052940 2.160488 1.874743 2.047162 2.204383 2.052534 2.495992 2.579926 2.717205 1.977167 2.015718 2.189693 2.399375 2.136998 2.067749 2.490072 2.178638 2.469996 2.629064 2.341247 2.193547 2.600778 2.506055 2.843669 2.756887 2.709315 2.802282 2.627476 2.762825 3.035709 2.863969 2.944524 2.838705 2.745810 2.997803 2.944238 2.939435 3.029086 2.876703 2.900146 2.512628 3.004655 2.597729 2.943610 2.909010 2.763603 2.784420 2.745789 2.927779 2.816101 2.727676 2.824691 2.898569 2.907689 2.796274 2.768502 2.808345 2.772792 2.829933 2.947460 3.030914 2.891273 2.925190 2.924806 2.852287 2.907318 3.143975 3.267641 3.300582 3.248230 3.132464 3.324174 3.334269 5.218304 5.374605 57.410340 57.405779 57.390622 57.412199 57.414632 57.406220 57.403408 57.406696 57.399803 57.404173 57.401198 57.374216 57.386740 57.398527 57.402859 57.397220 57.404283 57.386766 80.083193 80.061912 105.841533 105.841489 9.552730273684D+02 PT7134.800S 2018-03-15T12:24:40.000+01:00 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 45 46 47 48 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.216672 -0.263304 -0.393134 -0.507745 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13250 0.85919 0.96999 0.85951 1.05327 1.04441 1.28507 0.34778 0.26587 0.43309 1.13233 0.85936 0.94495 0.90196 0.97279 1.14236 1.31364 0.15344 0.36873 0.48112 1.15917 0.83115 0.82245 0.72237 1.12856 1.02510 0.93476 0.38618 0.24364 0.13010 1.15944 0.83100 0.85196 0.77377 0.94013 0.98939 1.09578 0.17499 0.23995 0.44822 1.17437 0.81392 0.71357 0.67570 0.84205 0.86161 0.89044 0.02577 0.05863 0.09625 1.17438 0.81377 0.71500 0.62453 0.84494 0.85628 0.86120 -0.02724 -0.03503 -0.03885 1.17438 0.81383 0.71813 0.57040 0.85007 0.85285 0.86579 -0.02847 -0.07046 0.00442 1.17431 0.81410 0.72085 0.66294 0.88520 0.90921 0.85721 0.11665 0.22681 0.10763 1.17429 0.81415 0.72051 0.66162 0.91979 0.88806 0.85285 0.18113 0.11803 0.13113 1.17425 0.81413 0.71669 0.67049 0.88571 0.88331 0.90070 0.12153 0.16771 0.20000 1.17426 0.81419 0.71965 0.64831 0.85600 0.89094 0.92016 0.06475 0.15881 0.20865 1.17441 0.81372 0.74878 0.46779 0.89908 0.91279 0.76122 -0.09962 -0.23174 0.20763 1.17423 0.81418 0.72138 0.74399 0.93236 0.88838 0.89136 0.21681 0.20391 0.20647 1.17425 0.81412 0.71980 0.67408 0.87909 0.89316 0.90642 0.15006 0.18333 0.21239 1.17435 0.81383 0.74801 0.44309 0.91095 0.89877 0.78611 -0.13806 -0.15445 0.20501 1.17426 0.81420 0.72308 0.73577 0.90373 0.87581 0.92156 0.22836 0.17440 0.24089 1.17460 0.81382 0.78658 0.29134 0.77024 0.83371 0.85368 0.17462 0.11181 0.07939 1.17428 0.81395 0.74460 0.56191 0.90454 0.94381 0.79741 0.09793 0.23560 0.25758 1.17437 0.81396 0.74767 0.57887 0.91928 0.93027 0.76775 0.04941 0.18952 0.25647 1.17446 0.81391 0.77223 0.34363 0.87370 0.84467 0.81342 -0.08448 -0.03782 0.20416 1.17430 0.81408 0.74323 0.55413 0.93657 0.89822 0.80600 0.14782 0.03691 0.28549 1.17435 0.81432 0.74805 0.68489 0.70509 0.96948 0.96027 0.06817 0.22383 0.18754 0.51931 0.30471 0.51516 0.27054 0.51596 0.26912 0.51151 0.26063 0.51498 0.29373 0.51496 0.25264 0.51843 0.25507 0.51293 0.23779 0.51439 0.28889 0.51550 0.22393 0.51109 0.27427 0.51412 0.26493 0.51420 0.26061 0.51217 0.27325 0.51222 0.28006 0.51024 0.25008 0.51210 0.25897 0.51431 0.23360 0.51712 0.25340 0.49477 0.19366 0.51589 0.24308 0.49714 0.19814 0.49787 0.20063 0.51190 0.26977 0.51326 0.24380 0.51186 0.26983 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250687 -0.270699 -0.383465 -0.504627 -0.152323 0.211012 0.249052 -0.474923 -0.461559 -0.534516 -0.455726 0.345938 -0.793072 -0.606693 0.312398 -0.792062 0.110223 -0.531599 -0.427574 0.282138 -0.396752 -0.535975 0.175982 0.214301 0.214921 0.227864 0.191294 0.232405 0.226506 0.249279 0.196720 0.260563 0.214643 0.220947 0.225192 0.214575 0.207723 0.239676 0.228930 0.252090 0.229476 0.311564 0.241034 0.304719 0.301503 0.218333 0.242940 0.218307 0.00000 -8.62462471e-01 -1.09453598e+00 -1.78732549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1922 -2.7820 -0.4543 3.5709 -120.7306 -130.4554 -135.6286 -4.9321 -0.3245 -2.2130 8.2076 -1.5172 -6.6904 -4.9321 -0.3245 -2.2130 -186.4839 5.8293 35.0610 -9.4958 -14.7459 -21.9374 -0.0521 13.5576 -7.3916 -12.8317 -6242.5227 -1594.0537 -1299.5881 -132.5098 46.6820 59.4738 28.3201 144.4761 31.8940 -1512.4204 -1475.6769 -437.6159 -52.8634 -18.6016 43.2906 0 -960.173691 3.433E-9 7.854E-5 6.10212,-1.1279719,-4.9741481,-3.6669038,-0.241257,-1.6452976 C01 [X(C18H26N2O2)] -0.8624625 -1.094536 -0.1787325 @ 0.000011360 0.000131681 0.000113171 -0.000043845 0.000028611 0.000016971 0.000095500 -0.000145054 0.000474481 0.000002626 0.000039777 -0.000144299 -0.000032889 0.000055441 0.000086100 0.000017966 -0.000029882 -0.000090924 -0.000038823 0.000003350 0.000002488 -0.000011796 0.000043672 0.000038251 -0.000079532 0.000044912 0.000128933 0.000059272 0.000077201 0.000056137 0.000037224 -0.000028395 -0.000011212 -0.000009703 -0.000062204 0.000082635 -0.000050255 0.000054257 0.000026353 0.000011522 0.000015110 -0.000070711 0.000062232 0.000063542 -0.000026525 -0.000033248 -0.000027567 -0.000064405 -0.000042315 -0.000372969 -0.000393632 -0.000050268 -0.000062846 -0.000025951 -0.000048307 0.000089554 0.000004806 0.000138903 -0.000064929 -0.000021678 0.000052356 -0.000143411 0.000020124 -0.000104114 0.000048635 -0.000006953 0.000011911 -0.000025016 -0.000095443 0.000012259 0.000015649 -0.000016462 0.000010574 0.000005797 -0.000007814 0.000012495 0.000016608 -0.000025001 -0.000012037 0.000024330 -0.000022188 0.000000905 0.000000690 0.000006741 0.000081100 0.000002726 -0.000024141 0.000006319 0.000007220 0.000009202 -0.000000477 -0.000028065 0.000000149 -0.000045688 -0.000046616 -0.000015506 -0.000023707 0.000028907 0.000001146 0.000016815 -0.000051976 -0.000010774 -0.000003328 0.000023219 0.000040709 -0.000015274 -0.000004756 0.000018327 0.000018213 0.000072677 0.000012428 -0.000000517 -0.000018452 -0.000011772 -0.000041692 0.000080507 -0.000017374 0.000011542 -0.000005709 0.000004265 0.000008837 0.000011452 0.000000794 -0.000066042 0.000123857 -0.000057029 0.000098391 -0.000023895 -0.000003164 -0.000082861 0.000031460 0.000055678 0.000018650 -0.000013441 -0.000048440 0.000017439 0.000009216 0.000045898 -0.000000756 -0.000014535 -0.000000930 0.000023062 0.000019663 -0.000033463 276.2047999999998 AuxInfo=1/0/N:13,16,22,11,19,14,21,10,8,9,18,15,20,12,5,17,6,7,4,3,1,2/CRV:5.3,7.3,11.3,12.3,13.3,14.3,16.3,21.1/rA:48O1ONNCCCCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s5;s8s9;s6;s6;s10;s12s14;s7;s1s3s7;s12;s15;s2s18;s19s20;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s16;s18;s19;s3;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000271769 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:13,16,22,11,19,14,21,10,8,9,18,15,20,12,5,17,6,7,4,3,1,2/CRV:5.3,7.3,11.3,12.3,13.3,14.3,16.3,21.1/rA:48O1ONNCCCCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s5;s8s9;s6;s6;s10;s12s14;s7;s1s3s7;s12;s15;s2s18;s19s20;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s16;s18;s19;s3;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6901.inp" -scrdir="/scratch/" chk=000271769-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 000271769 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000548 0.000139 0.058121 0.012220 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.782397e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1916.2343115889 272 632 272 82 82 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 48 48 48 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 0 276.2047999999998 AuxInfo=1/0/N:13,16,22,11,19,14,21,10,8,9,18,15,20,12,5,17,6,7,4,3,1,2/CRV:5.3,7.3,11.3,12.3,13.3,14.3,16.3,21.1/rA:48O1ONNCCCCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s5;s8s9;s6;s6;s10;s12s14;s7;s1s3s7;s12;s15;s2s18;s19s20;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s16;s18;s19;s3;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.594199 0.000000 2.305620 8.280600 0.000000 2.796719 9.069262 1.422791 0.000000 3.688395 6.268344 3.041174 4.403561 0.000000 4.027659 4.929821 3.828382 4.971098 1.583135 0.000000 2.503910 7.578916 2.502071 3.850671 1.587080 2.654253 0.000000 4.176380 5.254242 4.756874 5.881096 2.580500 1.568686 3.024079 0.000000 2.812085 7.707344 3.812599 5.003937 2.585760 3.039727 1.554277 2.544719 0.000000 5.036678 6.480415 4.361977 5.761886 1.551306 2.576365 2.607525 3.227558 3.256699 0.000000 3.176389 6.708808 4.415267 5.457218 3.016824 2.602888 2.587579 1.542190 1.542049 3.852799 0.000000 5.558535 3.708326 5.051146 6.151157 2.590907 1.555997 4.013672 2.516764 4.413585 2.882287 3.923765 0.000000 3.604380 5.098772 3.381282 4.159133 2.574496 1.559427 3.230672 2.559237 3.771040 3.922489 3.158873 2.528503 0.000000 6.211366 5.760352 5.185662 6.483227 2.528698 3.068221 3.943206 4.013242 4.690826 1.538901 5.014783 2.568862 4.301847 0.000000 6.434571 4.240204 5.596925 6.784301 2.935638 2.626043 4.489908 3.572571 5.049479 2.531397 4.901248 1.427930 3.738956 1.520422 0.000000 3.381331 8.857204 2.990755 4.269470 2.607810 4.028881 1.565429 4.425203 2.528001 2.966229 3.932538 5.174966 4.683334 4.323647 5.293205 0.000000 1.270228 8.051319 1.391805 2.470185 2.620219 3.293983 1.560153 3.806869 2.533789 3.972207 3.166127 4.749869 3.093518 5.087829 5.446312 2.467418 0.000000 6.369836 2.381531 6.047616 6.979221 3.903627 2.556439 5.199672 3.108852 5.417118 4.275219 4.579568 1.415880 2.976863 3.847949 2.439063 6.485420 5.741406 0.000000 7.806118 3.750629 6.907186 8.026604 4.347266 3.906619 5.903728 4.718870 6.408447 3.814625 6.150961 2.452545 4.859329 2.535733 1.414150 6.659638 6.832029 2.787202 0.000000 7.760660 1.408240 7.283011 8.198123 5.059755 3.877037 6.465803 4.395037 6.708957 5.144928 5.909840 2.472642 4.319254 4.356020 2.836303 7.643255 7.076355 1.412228 2.422837 0.000000 8.411657 2.500646 7.671889 8.680111 5.254494 4.425477 6.779491 5.085098 7.153002 4.973580 6.607900 2.870937 5.123592 3.852974 2.476312 7.732805 7.564148 2.449833 1.410591 1.415043 0.000000 10.020110 1.462974 9.589305 10.377443 7.508495 6.269483 8.893222 6.613548 9.050173 7.546071 8.098857 4.921683 6.499927 6.631847 5.147309 10.094381 9.424732 3.718631 4.294900 2.451569 2.886559 0.000000 3.932669 6.437328 2.600423 3.876587 1.113497 2.179309 2.198653 3.511405 3.520607 2.136422 3.969308 2.894698 2.666284 2.615175 3.075553 2.914727 2.733382 4.161721 4.395475 5.220702 5.329832 7.623358 0.000000 5.008361 5.349597 5.486431 6.719963 2.879400 2.194356 3.438153 1.108796 2.834350 2.953356 2.177525 2.664056 3.508807 3.703395 3.362969 4.590587 4.539419 3.335811 4.409444 4.403423 4.874734 6.585641 3.897994 0.000000 4.781384 4.637316 5.478435 6.456562 3.533220 2.188482 4.032106 1.107014 3.506154 4.204192 2.187384 2.751955 2.733314 4.754791 3.992972 5.490924 4.580425 2.797726 4.924525 4.039297 4.977818 6.027082 4.332276 1.769443 0.000000 2.551252 8.702436 4.015588 5.028226 3.536497 4.040243 2.177825 3.500297 1.105109 4.243722 2.179588 5.475925 4.526745 5.717463 6.138227 2.761013 2.671841 6.432751 7.506607 7.755194 8.244371 10.071564 4.340954 3.839719 4.342037 0.000000 3.882021 7.863904 4.640248 5.921289 2.869240 3.442285 2.170447 2.826186 1.109248 2.969765 2.177367 4.558227 4.503544 4.445233 4.952579 2.678830 3.477470 5.627055 6.244819 6.797546 7.081243 9.124038 3.892114 2.664579 3.835750 1.785089 0.000000 5.335447 6.444777 5.103496 6.509747 2.201009 2.792734 2.962302 2.881464 3.050251 1.106594 3.513583 3.071716 4.299479 2.178952 2.844506 3.410105 4.448259 4.322635 4.012169 5.171955 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6.382500 4.923457 2.490266 2.518476 6.532044 6.397967 6.078669 5.345319 5.973674 0.000000 6.315193 6.244290 4.904755 6.106823 2.813093 3.559716 4.175560 4.761514 5.217721 2.167986 5.658929 3.149761 4.498317 1.111391 2.168707 4.385799 5.104538 4.389017 3.002597 4.859229 4.304092 7.073033 2.441155 4.631432 5.504090 6.170107 5.104927 3.083946 2.440195 6.184652 6.533236 5.200115 4.177061 5.252828 1.773765 0.000000 3.945988 8.986339 2.844929 4.069421 2.792096 4.335403 2.236719 5.054600 3.509867 3.065897 4.788284 5.301886 4.897486 4.140770 5.238660 1.106171 2.857088 6.654121 6.543000 7.723559 7.688375 10.161143 2.684629 5.232780 6.098034 3.819843 3.662440 3.792653 2.424919 5.102930 5.648533 4.736249 4.836558 5.987857 4.768380 3.929913 0.000000 3.145029 9.752054 3.142195 4.181670 3.553758 4.844066 2.201655 5.094760 2.851086 4.051766 4.299394 6.119488 5.295978 5.425786 6.349827 1.105394 2.561712 7.370678 7.731553 8.591051 8.764081 11.035279 3.823024 5.348189 6.114804 2.634746 3.140686 4.403463 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4.935117 5.186231 5.909594 8.148202 6.784626 4.388427 4.806536 7.607320 7.601312 6.793230 5.659316 6.046708 2.467332 3.038685 6.814534 8.129877 6.878367 4.977825 0.000000 3.233228 8.107341 1.019649 2.072741 2.801297 3.801270 2.669211 4.945770 4.169662 3.924188 4.855758 4.796507 3.566422 4.561032 5.107209 2.918565 2.118353 5.893058 6.365779 7.016578 7.233782 9.335780 2.068008 5.547090 5.724175 4.541622 4.820889 4.820289 3.896970 4.717345 5.924912 3.365819 3.126853 4.625297 5.529971 4.119656 2.439130 3.317351 3.915564 6.112245 6.860427 0.000000 9.501894 2.802130 8.708826 9.692243 6.312157 5.519449 7.848901 6.137281 8.218263 5.934483 7.668384 3.964748 6.180733 4.711913 3.459763 8.750765 8.644248 3.452331 2.176248 2.197875 1.093997 2.595523 6.347881 5.869838 5.979312 9.313726 8.099642 6.000023 6.819046 8.142913 8.185872 7.263824 6.119825 5.970681 4.749200 5.098662 8.665696 9.798299 8.720005 4.328267 2.489687 8.230867 0.000000 2.734075 9.949926 2.019808 1.030887 5.012434 5.665283 4.160659 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8.678155 8.865062 9.134042 7.792137 6.641408 6.180554 6.909685 6.918350 10.214933 11.234782 10.412315 4.484708 4.761841 9.295251 2.389576 11.333886 10.009665 0.000000 10.553922 2.047776 10.252296 10.958009 8.311467 6.973429 9.624483 7.212675 9.707587 8.460281 8.637443 5.741211 7.051170 7.631042 6.125963 10.901804 10.060115 4.429159 5.360694 3.330658 3.960217 1.100152 8.444753 7.258753 6.496931 10.687164 9.839837 8.387245 9.513141 8.802409 8.966100 8.007745 7.182851 6.281920 7.956725 8.076916 11.012812 11.799683 11.043482 4.448467 6.053593 10.073850 3.689199 11.856924 10.472921 1.804574 0.000000 10.438818 2.133897 10.057767 10.955128 7.722849 6.557939 9.116985 6.768158 9.182312 7.554065 8.277784 5.155461 7.022503 6.615798 5.198087 10.247274 9.810653 4.087435 4.218643 2.774885 2.870539 1.108043 7.933202 6.558480 6.234449 10.226656 9.124172 7.397088 8.559377 8.659932 8.581208 8.037153 7.187344 6.462692 6.730466 7.162732 10.348045 11.219934 10.231457 4.480302 4.744963 9.773114 2.385470 11.840494 10.623767 1.809026 1.804702 0.000000 C18H26N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:13,16,22,11,19,14,21,10,8,9,18,15,20,12,5,17,6,7,4,3,1,2/CRV:5.3,7.3,11.3,12.3,13.3,14.3,16.3,21.1/rA:48O1ONNCCCCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s5;s8s9;s6;s6;s10;s12s14;s7;s1s3s7;s12;s15;s2s18;s19s20;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s16;s18;s19;s3;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5498805 0.1579520 0.1497529 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= 17020 NPrTT= 85618 LenC2= 15125 LenP2D= 48083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.14D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 265 266 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.720990343332 -959.701313032490 0.019677310842 -960.009029944665 -0.307716912175 -959.987149679055 0.021880265610 -960.146547261157 -0.159397582102 -960.171181179387 -0.024633918230 -960.173005509483 -0.001824330096 -960.173412102896 -0.000406593413 -960.173423747665 -0.000011644769 -960.173425948782 -0.000002201117 -960.173641453667 -0.000215504886 -960.173642232988 -0.000000779320 -960.173642085538 0.000000147450 -960.173642324129 -0.000000238591 -960.173642330577 -0.000000006448 -960.173642331000 -0.000000000423 -960.173642331143 -0.000000000143 -960.173642331174 -0.000000000031 -960.173642331158 0.000000000016 -960.173642331 19 9.552730910722e+02 -6.068280916134e+03 2.236599871142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449810. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 3.32D+02 7.56D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 9.32D+01 2.02D+00. 144 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 2.77D-01 4.08D-02. 144 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.03D-04 5.17D-04. 73 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.08D-08 9.29D-06. 5 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.57D-12 6.81D-08. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.10D-15 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 657 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.427 -5.866 199.671 -5.030 -9.955 163.312 403.332 -3.380 385.373 -15.084 -43.200 293.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6038.400S 2018-03-15T12:50:00.000+01:00 -18.78571 -18.73155 -14.04593 -14.01889 -9.99553 -9.95565 -9.94728 -9.92430 -9.91616 -9.90979 -9.90671 -9.90108 -9.89997 -9.89877 -9.89665 -9.89350 -9.89241 -9.89101 -9.88382 -9.88335 -9.87754 -9.87542 -0.96071 -0.95305 -0.88660 -0.78840 -0.76415 -0.73540 -0.71676 -0.70953 -0.68110 -0.66434 -0.65816 -0.62697 -0.60928 -0.60324 -0.57186 -0.55656 -0.54314 -0.53793 -0.51207 -0.50840 -0.47686 -0.46341 -0.46066 -0.45906 -0.43866 -0.42962 -0.41639 -0.40801 -0.40429 -0.40344 -0.38534 -0.38066 -0.37668 -0.37629 -0.36739 -0.36566 -0.35576 -0.35143 -0.34468 -0.33977 -0.33296 -0.32406 -0.32249 -0.31734 -0.31037 -0.30439 -0.29981 -0.29653 -0.29154 -0.27904 -0.27432 -0.26446 -0.26059 -0.25133 -0.24872 -0.22288 -0.21340 -0.21161 -0.19905 -0.18217 -0.03366 -0.02413 -0.01655 0.04110 0.04826 0.05272 0.08089 0.08984 0.09174 0.09651 0.09756 0.10095 0.10890 0.11303 0.11716 0.12124 0.12751 0.13130 0.13300 0.13986 0.14440 0.14740 0.15125 0.15259 0.15687 0.15907 0.16872 0.17081 0.17109 0.17762 0.18354 0.18683 0.19037 0.19566 0.19663 0.20188 0.20667 0.21330 0.21719 0.22264 0.23356 0.23462 0.23853 0.23898 0.24523 0.25304 0.25784 0.26024 0.27538 0.28230 0.28954 0.29076 0.29407 0.30217 0.30379 0.31510 0.32192 0.32763 0.33151 0.33874 0.34425 0.34904 0.35703 0.36523 0.37001 0.37980 0.38295 0.38741 0.39104 0.39482 0.40918 0.41228 0.41874 0.42591 0.42765 0.43029 0.43924 0.44252 0.45318 0.45545 0.45960 0.46572 0.47334 0.48284 0.48921 0.49893 0.50528 0.51086 0.52560 0.53334 0.53901 0.53971 0.55209 0.55882 0.57282 0.58000 0.58778 0.59852 0.61081 0.62558 0.63795 0.63856 0.64976 0.66210 0.67336 0.68472 0.71689 0.72509 0.74963 0.75728 0.78432 0.79685 0.81392 0.81794 0.82026 0.83155 0.86126 0.87147 0.88042 0.89311 0.90439 0.90867 0.92897 0.93863 0.95226 0.96211 0.96380 0.98643 0.98984 1.00812 1.01289 1.02108 1.03294 1.04819 1.05024 1.06298 1.08042 1.09420 1.09972 1.11036 1.12145 1.12830 1.13686 1.15641 1.16570 1.18056 1.18693 1.19824 1.20679 1.22466 1.23578 1.24428 1.26668 1.29741 1.30925 1.32990 1.34332 1.38458 1.39833 1.41801 1.43923 1.46725 1.49904 1.50488 1.53834 1.58400 1.77688 1.79555 22.33712 22.48362 22.51642 22.54956 22.57650 22.58832 22.61565 22.63518 22.64656 22.66944 22.68850 22.69916 22.72249 22.72840 22.74273 22.75312 22.80037 22.81733 31.42260 31.49059 41.56602 41.59467 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250664 -0.270666 -0.383417 -0.504641 -0.152272 0.211042 0.248977 -0.475388 -0.461574 -0.534432 -0.455558 0.345682 -0.792994 -0.606558 0.312909 -0.792147 0.110312 -0.531989 -0.427504 0.281969 -0.396593 -0.535939 0.175937 0.214390 0.214938 0.227851 0.191311 0.232371 0.226515 0.249283 0.196722 0.260560 0.214597 0.220896 0.225165 0.214537 0.207747 0.239690 0.228919 0.252170 0.229491 0.311536 0.241043 0.304724 0.301503 0.218326 0.242920 0.218307 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 O N N C C C C C C C C C C C C C C C C C C -0.250664 -0.270666 -0.071882 0.101585 0.023665 0.211042 0.248977 -0.046061 -0.042412 -0.075547 -0.009553 0.345682 -0.096941 -0.166856 0.312909 -0.115792 0.110312 -0.279819 -0.198013 0.281969 -0.155550 0.143613 0.00000 8.40725491e-01 1.03081148e+00 -4.51099284e-01 2.67427060e+02 -5.86598823e+00 1.99671281e+02 -5.02999436e+00 -9.95464295e+00 1.63312080e+02 -13.9493 0.0003 0.0005 0.0007 4.8786 8.0330 39.4433 61.9807 72.8006 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3146 61.9590 72.7793 80.7208 94.8899 110.1840 136.3863 155.4817 159.0244 178.6867 208.5290 213.3324 221.9710 234.4999 249.7537 258.4452 266.9906 288.9992 294.3936 303.9643 317.0822 329.6689 344.8239 355.9736 363.8257 392.1371 423.1531 439.0604 457.0525 467.5254 490.8702 510.6565 527.5517 546.2391 571.6594 615.6726 621.2832 655.5700 688.4308 692.7094 731.3515 741.8495 768.3341 790.1996 802.0165 808.1654 840.6228 861.4187 872.7175 887.8608 898.3487 908.2263 922.0992 935.4523 955.5879 974.0362 982.1053 997.0511 1007.7166 1031.6501 1043.0944 1056.3643 1079.2857 1081.8660 1089.2311 1099.7438 1113.3295 1119.7742 1135.0277 1150.4198 1158.2742 1178.7151 1182.8919 1197.9023 1209.4712 1215.5698 1221.1435 1243.1822 1245.1043 1259.1817 1276.4539 1285.7821 1287.4460 1302.0192 1308.6126 1331.6417 1336.4150 1340.9284 1347.6796 1359.3279 1380.6308 1391.6051 1399.0773 1412.0169 1436.5777 1437.4015 1450.7212 1459.5511 1462.1667 1465.2512 1465.9922 1471.8795 1474.1014 1482.3687 1485.5125 1488.8077 1493.3232 1501.6670 1578.2958 1588.0788 1622.0018 1680.9131 2931.9861 2945.5355 2954.0098 2972.2745 2974.9324 2978.1785 2989.8135 2996.2652 2999.0070 3019.9356 3027.1892 3039.5866 3048.3857 3063.5155 3067.8758 3070.1906 3079.6486 3081.3810 3099.5319 3112.2436 3120.5297 3153.9221 3161.3959 3380.2014 3493.6941 3562.5297 4.2877 4.2195 4.5310 4.4477 3.4250 3.1384 3.8006 1.7413 2.0486 1.9942 2.2121 2.2773 2.0774 1.2532 2.7027 2.5322 1.9326 1.6885 2.1673 2.4581 2.8708 3.2961 2.7748 3.3338 2.8808 2.9323 4.1806 3.3285 3.2140 2.6704 3.2271 3.1172 3.1298 1.1769 3.0083 3.5170 4.2942 2.7597 3.6662 3.6790 3.9464 4.2602 2.8516 1.7298 1.5074 2.4234 1.7140 1.9535 3.3751 1.9561 2.2613 1.9823 2.2962 1.3852 2.1532 1.8193 1.6173 2.2540 4.4689 2.2163 1.6710 2.5844 2.3405 2.3552 1.7909 2.5165 1.2595 2.0776 1.5410 1.5130 1.8573 1.6547 2.1787 1.5673 2.1582 2.3869 1.5182 1.8198 3.1659 2.3862 1.4021 1.2222 1.2677 1.4436 1.3546 1.3482 1.5064 1.5113 1.4897 1.4985 5.2391 1.1977 1.1887 3.2459 1.2867 1.3787 1.0929 1.1098 1.1062 1.0816 1.0501 1.0806 1.0665 1.0846 1.0862 1.1070 1.8850 1.1707 7.0762 7.2494 6.7364 1.0617 1.0813 1.0659 1.0332 1.0607 1.0406 1.0589 1.0387 1.0647 1.0670 1.0885 1.0997 1.1037 1.0961 1.0991 1.0995 1.0989 1.0980 1.0987 1.0971 1.0890 1.0990 1.0898 1.0938 1.0430 1.0980 1.0789 0.0039 0.0095 0.0141 0.0171 0.0182 0.0224 0.0417 0.0248 0.0305 0.0375 0.0567 0.0611 0.0603 0.0406 0.0993 0.0997 0.0812 0.0831 0.1107 0.1338 0.1701 0.2111 0.1944 0.2489 0.2247 0.2657 0.4410 0.3780 0.3956 0.3439 0.4581 0.4789 0.5132 0.2069 0.5792 0.7855 0.9766 0.6988 1.0237 1.0401 1.2437 1.3814 0.9919 0.6364 0.5713 0.9326 0.7136 0.8541 1.5146 0.9085 1.0752 0.9634 1.1503 0.7142 1.1585 1.0170 0.9191 1.3202 2.6738 1.3898 1.0712 1.6992 1.6063 1.6241 1.2519 1.7932 0.9198 1.5349 1.1697 1.1798 1.4681 1.3545 1.7961 1.3251 1.8601 2.0780 1.3339 1.6571 2.8917 2.2291 1.3460 1.1905 1.2380 1.4419 1.3667 1.4085 1.5852 1.6011 1.5941 1.6314 5.8839 1.3665 1.3709 3.8129 1.5646 1.6784 1.3552 1.3929 1.3934 1.3682 1.3297 1.3793 1.3654 1.4043 1.4123 1.4456 2.4766 1.5553 10.3855 10.7720 10.4420 1.7674 5.4769 5.4485 5.3121 5.5211 5.4259 5.5338 5.4703 5.6317 5.6542 5.8487 5.9373 6.0082 6.0011 6.0778 6.0973 6.1031 6.1358 6.1466 6.2097 6.2150 6.3050 6.3871 6.4408 7.0212 7.8962 8.0680 0.2784 0.6957 3.4078 3.2071 4.2833 0.2692 1.7485 11.2806 4.9244 3.5659 1.4297 2.5036 5.3917 0.5113 0.1536 0.4655 3.2490 2.5063 0.8862 1.8279 7.7534 1.6925 6.9480 12.0916 1.2707 4.0392 6.6280 4.1497 3.8530 5.1562 0.9392 4.0485 6.6815 169.8521 0.4023 2.2464 0.3124 3.3663 1.0617 11.0927 2.4776 2.2665 2.3336 96.3906 25.8850 33.2625 8.0729 3.8577 5.7989 2.9907 30.1606 10.2850 5.2676 0.8406 7.0556 8.6385 5.8516 14.0302 74.2767 2.8968 3.7599 6.1365 16.7709 2.6013 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