Gaussian 09 GINC-KIMIK2032 CBGUSER 000191193 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 1 1 AuxInfo=1/0/N:11,13,12,8,9,18,16,19,10,7,5,6,15,14,17,4,3,2,1/E:(4,5)(11,12)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,18.4/rA:45ON4CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s5;s6s8;s4;s2;s7;s10s12;s4;s14;s14;s1s15;s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4387.inp" -scrdir="/scratch/" chk=000191193.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 000191193 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 16 14 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 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 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 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 17 45 3 5 6 11 4 7 20 10 14 21 8 22 23 9 24 25 12 26 27 9 28 29 30 31 13 32 33 34 35 36 13 37 38 39 40 15 16 17 41 18 42 19 19 43 44 1.3658 0.9949 1.5556 1.5355 1.5423 1.5152 1.5526 1.5372 1.1288 1.549 1.5152 1.1263 1.5323 1.1125 1.1164 1.5325 1.1178 1.1089 1.5348 1.1106 1.1137 1.5373 1.1077 1.109 1.1089 1.1077 1.53 1.1117 1.1088 1.1038 1.1073 1.1076 1.5306 1.108 1.11 1.1109 1.1101 1.3957 1.4068 1.4062 1.0921 1.4 1.0876 1.4036 1.3945 1.0934 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 3 3 3 5 5 6 2 2 2 4 4 7 3 3 3 10 10 14 2 2 2 8 8 22 2 2 2 9 9 24 3 3 3 12 12 26 5 5 5 9 9 28 6 6 6 8 8 30 4 4 4 13 13 32 2 2 2 34 34 35 7 7 7 13 13 37 10 10 10 12 12 39 4 4 15 14 14 17 14 14 18 1 1 15 16 16 19 17 17 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 45 5 6 11 6 11 11 4 7 20 7 20 20 10 14 21 14 21 21 8 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 15 16 16 17 41 41 18 42 42 15 19 19 19 43 43 18 44 44 112.788 114.1193 110.2956 110.1955 104.5986 109.1504 108.2065 113.2706 110.7931 105.0801 112.9952 106.2875 107.8446 109.0195 116.1674 107.0387 111.1092 105.2825 107.5768 106.6046 110.8599 109.5949 112.6918 111.2431 105.8803 106.4078 109.4206 110.9497 110.6198 112.715 106.7397 109.6275 111.2245 111.016 109.5464 109.2303 106.1225 107.1746 111.5331 110.7007 111.0629 111.2926 105.144 106.89 110.8392 111.6189 111.2976 111.117 105.1587 114.3295 108.7063 109.0583 109.3509 109.5676 105.4488 111.841 111.0806 111.5708 107.5676 107.8872 106.6483 111.0459 110.5809 109.5063 110.2937 109.8918 105.3683 111.8965 110.1058 109.5109 110.1273 109.8769 105.1023 122.1774 118.2542 119.5629 118.9548 121.9581 119.0144 120.4921 120.646 118.7873 114.6469 123.1553 122.1869 120.8809 119.6204 119.4985 117.9124 121.2932 120.7809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 45 45 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 5 5 5 6 6 6 2 2 2 7 7 7 20 20 20 2 2 2 4 4 4 20 20 20 3 3 3 14 14 14 21 21 21 3 3 10 10 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 7 7 7 37 37 37 38 38 38 4 4 16 16 4 4 15 15 14 14 41 41 14 14 42 42 1 1 15 15 16 16 43 43 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 19 4 7 20 4 7 20 4 7 20 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 34 35 36 34 35 36 34 35 36 10 14 21 10 14 21 10 14 21 12 26 27 12 26 27 12 26 27 13 32 33 13 32 33 13 32 33 15 16 15 16 15 16 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 13 37 38 13 37 38 13 37 38 6 30 31 6 30 31 6 30 31 12 39 40 12 39 40 12 39 40 10 39 40 10 39 40 10 39 40 17 41 17 41 18 42 18 42 1 19 1 19 19 43 19 43 18 44 18 44 17 44 17 44 175.7676 -5.4095 -72.0582 56.1251 172.3434 170.5538 -61.2629 54.9554 51.1487 179.332 -64.4498 -148.2745 88.7398 -27.7778 -27.6551 -150.6408 92.8416 87.9539 -35.0318 -151.5494 151.4376 31.8944 -85.6216 28.3074 -91.2358 151.2481 -87.9577 152.4991 34.9831 53.0545 173.2528 -67.8942 179.1158 -60.6859 58.1671 -67.6126 52.5858 171.4387 -179.1694 54.402 -65.7636 53.7962 -72.6324 167.202 -64.2902 169.2812 49.1156 173.1105 51.8079 -66.1182 -58.557 -179.8596 62.2144 58.6162 -62.6864 179.3876 -50.3096 -172.7908 72.7202 78.9689 -43.5124 -158.0013 -164.8597 72.659 -41.8299 60.4123 -120.4464 -64.9618 114.1794 -179.7123 -0.571 16.6609 -105.0976 138.2014 138.4938 16.7353 -99.9657 -102.7714 135.4701 18.7691 -18.2621 -139.7106 103.4288 100.4977 -20.9508 -137.8115 -140.0877 98.4638 -18.3968 57.7714 -65.0103 179.3097 -179.9204 57.2978 -58.3821 -64.0757 173.1425 57.4625 1.0416 122.1997 -120.9653 123.0946 -115.7473 1.0876 -120.1261 1.0321 117.867 52.0967 -70.7272 174.1816 174.2264 51.4025 -63.6888 -70.6571 166.519 51.4277 -54.887 67.9247 -176.762 68.0605 -169.1278 -53.8145 -176.1994 -53.3877 61.9256 178.9524 2.0844 -0.178 -177.0459 -178.6473 -1.8271 0.517 177.3373 179.1922 0.3566 -3.8464 177.318 -1.0382 178.7788 -177.9168 1.9002 -179.5836 1.7453 -0.8478 -179.5189 1.1773 179.8555 -178.6399 0.0383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12975 LenP2D= 42314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.02D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00326 0.00385 0.00511 0.00561 0.00627 0.00819 0.01275 0.01555 0.01993 0.02026 0.02031 0.02048 0.02057 0.02077 0.02092 0.02099 0.02113 0.02128 0.02141 0.02338 0.02379 0.03559 0.04018 0.04125 0.04187 0.04479 0.04558 0.04613 0.04693 0.04783 0.04849 0.04863 0.04932 0.05207 0.05259 0.05419 0.05468 0.05495 0.05551 0.05673 0.05746 0.05834 0.05917 0.06300 0.07051 0.07186 0.07243 0.07269 0.07385 0.07901 0.08090 0.08148 0.08187 0.08586 0.08637 0.09148 0.09387 0.10343 0.11191 0.12097 0.13377 0.14108 0.15546 0.15881 0.15996 0.16000 0.16002 0.16054 0.16117 0.16257 0.16470 0.18101 0.19924 0.20398 0.21681 0.22028 0.23545 0.23763 0.24515 0.25085 0.26561 0.26626 0.26908 0.26988 0.27791 0.28372 0.28510 0.28815 0.29012 0.29372 0.29536 0.30070 0.30563 0.30927 0.30984 0.31554 0.31769 0.32186 0.32399 0.32446 0.32576 0.32584 0.32600 0.32710 0.32711 0.32734 0.32777 0.32812 0.32830 0.32845 0.32883 0.33013 0.33262 0.33524 0.33774 0.34430 0.34883 0.35122 0.35132 0.36291 0.41083 0.42346 0.45054 0.45410 0.45767 0.47198 0.48598 0.51345 RFO step: Lambda=-5.28925248D-08. 1 2 0.00059640 0.00000021 0.00000019 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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1.87652 1.98573 1.96930 1.78113 1.98609 1.84808 1.87293 1.87101 2.06600 1.86534 1.97369 1.82302 1.84648 1.82960 1.90698 1.86625 2.01221 1.94105 1.90114 1.84615 1.87499 1.89239 1.94933 1.99522 1.90065 1.91191 1.94427 1.94197 1.89319 1.90246 1.86870 1.84304 1.94442 1.92065 1.93950 1.95147 1.86616 1.85128 1.91555 1.94676 1.94504 1.93916 1.86724 1.99970 1.88369 1.88355 1.93218 1.89710 1.86225 1.90243 1.90169 1.90972 1.90831 1.92801 1.91343 1.94834 1.90774 1.89931 1.91285 1.93145 1.86200 1.93681 1.92851 1.90415 1.92522 1.91366 1.85353 2.17041 2.05039 2.06118 2.10522 2.14422 2.03340 2.11191 2.09006 2.08040 2.01834 2.15294 2.11191 2.10632 2.09169 2.08516 2.06971 2.10991 2.10347 3.07547 -0.06574 -1.43453 0.86218 2.86644 2.82149 -1.16498 0.83927 0.74132 3.03803 -1.24090 -2.79131 1.32590 -0.72912 -0.68136 -2.84733 1.38083 1.30679 -0.85919 -2.91421 2.76724 0.68298 -1.36855 0.60637 -1.47789 2.75376 -1.40569 2.79323 0.74170 0.86965 2.95094 -1.24042 3.10401 -1.09789 0.99393 -1.24780 0.83349 2.92531 -3.03151 0.99458 -1.08502 0.96319 -1.29391 2.90967 -1.08967 2.93642 0.85682 2.96953 0.87490 -1.20891 -1.01712 -3.11175 1.08762 1.02133 -1.07330 3.12607 -0.92479 -3.08584 1.19088 1.38386 -0.77718 -2.78365 -2.90014 1.22200 -0.78447 1.01745 -2.17802 -1.19129 1.89642 3.10685 -0.08862 0.49776 -1.60981 2.60664 2.59507 0.48750 -1.57923 -1.51295 2.66267 0.59593 -0.30458 -2.40785 1.80908 1.72999 -0.37328 -2.43953 -2.38530 1.79462 -0.27164 0.98230 -1.13681 3.11908 3.10789 0.98878 -1.03852 -1.14629 3.01778 0.99048 -0.11786 1.96618 -2.23641 1.99292 -2.20623 -0.12563 -2.20653 -0.12249 1.95811 0.94717 -1.19413 3.05750 3.08211 0.94081 -1.09074 -1.16104 2.98085 0.94930 -0.95202 1.19119 -3.05673 1.16413 -2.97585 -0.94058 -3.07026 -0.92706 1.10821 3.10035 -0.01160 0.01295 -3.09901 -3.09631 0.00159 -0.00513 3.09277 3.13456 -0.00740 -0.03485 3.10637 -0.00851 3.12726 -3.10665 0.02912 3.13493 0.00784 -0.00627 -3.13335 0.01411 3.14124 -3.12169 0.00545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.002674 0.000596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.210969e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 17 45 3 5 6 11 4 7 20 10 14 21 8 22 23 9 24 25 12 26 27 9 28 29 30 31 13 32 33 34 35 36 13 37 38 39 40 15 16 17 41 18 42 19 19 43 44 1.3986 0.9895 1.586 1.5458 1.5507 1.5262 1.5648 1.5461 1.1112 1.5711 1.5363 1.1068 1.5422 1.0988 1.0997 1.5493 1.0992 1.1015 1.5539 1.1053 1.1025 1.566 1.1024 1.1016 1.1017 1.1018 1.5419 1.1045 1.1099 1.1011 1.0996 1.0982 1.5442 1.109 1.1048 1.1056 1.1053 1.4167 1.4247 1.415 1.0915 1.4122 1.0974 1.4157 1.4106 1.0948 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 3 3 3 5 5 6 2 2 2 4 4 7 3 3 3 10 10 14 2 2 2 8 8 22 2 2 2 9 9 24 3 3 3 12 12 26 5 5 5 9 9 28 6 6 6 8 8 30 4 4 4 13 13 32 2 2 2 34 34 35 7 7 7 13 13 37 10 10 10 12 12 39 4 4 15 14 14 17 14 14 18 1 1 15 16 16 19 17 17 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 45 5 6 11 6 11 11 4 7 20 7 20 20 10 14 21 14 21 21 8 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 15 16 16 17 41 41 18 42 42 15 19 19 19 43 43 18 44 44 112.1145 115.3716 111.0697 110.4142 102.5513 109.4044 107.5317 113.7731 112.838 102.044 113.8034 105.881 107.3076 107.2023 118.3802 106.8711 113.0808 104.4565 105.7901 104.8245 109.2621 106.9269 115.2954 111.2131 108.9287 105.7686 107.4309 108.4321 111.6905 114.3175 108.8979 109.5361 111.3943 111.2645 108.4793 109.0042 107.0745 105.6011 111.4085 110.0442 111.1228 111.811 106.9226 106.0656 109.7524 111.5393 111.4476 111.1086 106.9842 114.5723 107.9245 107.9181 110.7144 108.693 106.6993 109.0022 108.9645 109.4214 109.334 110.4616 109.632 111.6349 109.3041 108.8192 109.5964 110.6689 106.6828 110.9724 110.495 109.0981 110.3091 109.6425 106.2009 124.3559 117.4751 118.0996 120.6194 122.8535 116.507 121.0017 119.752 119.2 115.6426 123.3552 121.0023 120.6832 119.8454 119.4706 118.587 120.8879 120.5199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 45 45 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 5 5 5 6 6 6 2 2 2 7 7 7 20 20 20 2 2 2 4 4 4 20 20 20 3 3 3 14 14 14 21 21 21 3 3 10 10 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 7 7 7 37 37 37 38 38 38 4 4 16 16 4 4 15 15 14 14 41 41 14 14 42 42 1 1 15 15 16 16 43 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 17 17 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 15 19 4 7 20 4 7 20 4 7 20 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 34 35 36 34 35 36 34 35 36 10 14 21 10 14 21 10 14 21 12 26 27 12 26 27 12 26 27 13 32 33 13 32 33 13 32 33 15 16 15 16 15 16 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 13 37 38 13 37 38 13 37 38 6 30 31 6 30 31 6 30 31 12 39 40 12 39 40 12 39 40 10 39 40 10 39 40 10 39 40 17 41 17 41 18 42 18 42 1 19 1 19 19 43 19 43 18 44 18 44 17 44 17 176.2304 -3.743 -82.2244 49.3847 164.2147 161.6433 -66.7476 48.0824 42.4449 174.054 -71.116 -159.9331 75.963 -41.7822 -39.0557 -163.1597 79.0951 74.874 -49.23 -166.9751 158.5811 39.1623 -78.3842 34.7876 -84.6313 157.8222 -80.5075 160.0736 42.5271 49.8891 169.1371 -71.0049 177.9017 -62.8503 57.0077 -71.4334 47.8146 167.6726 -173.6782 56.9976 -62.1486 55.1853 -74.1389 166.7148 -62.432 168.2438 49.0976 170.1298 50.1146 -69.2821 -58.2761 -178.2913 62.312 58.514 -61.5012 179.1021 -52.9771 -176.8034 68.2362 79.3068 -44.5195 -159.4799 -166.1533 70.0204 -44.94 58.2761 -124.8179 -68.2807 108.6254 177.9838 -5.1102 28.5021 -92.2521 149.3329 148.669 27.9148 -90.5002 -86.6988 152.5469 34.1319 -17.5061 -138.0175 103.5969 99.0649 -21.4465 -139.8321 -136.7242 102.7644 -15.6212 56.2821 -65.1331 178.7166 178.0643 56.6491 -59.5012 -65.6707 172.9142 56.7638 -6.7089 112.6969 -128.0892 114.2315 -126.3626 -7.1487 -126.3812 -6.9753 112.2386 54.2635 -68.4271 175.1733 176.5879 53.8973 -62.5024 -66.5231 170.7863 54.3867 -54.5506 68.2475 -175.1387 66.6949 -170.507 -53.8931 -175.9185 -53.1204 63.4934 177.622 -0.6891 0.7337 -177.5773 -177.3917 0.1142 -0.287 177.2189 179.6035 -0.4224 -1.982 177.9921 -0.4871 179.1818 -178.0066 1.6623 179.619 0.447 -0.3531 -179.525 0.8013 179.9764 -178.8688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 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5.177476 5.045088 3.635864 4.318931 1.789043 0.000000 7.111065 2.152730 2.624258 4.170433 2.826800 1.099204 2.654148 3.082097 2.206255 5.021858 3.400282 3.884123 5.053020 5.008533 5.343834 5.995874 6.517463 7.065074 7.303568 2.630195 4.554500 3.854739 2.737533 0.000000 7.982498 2.167526 2.959123 4.233073 3.359132 1.101480 3.772983 3.377446 2.240359 5.220950 2.555798 4.849177 5.729009 5.222655 5.965988 5.880230 7.123507 7.056678 7.618914 2.571750 4.160777 4.197796 3.809604 1.790473 0.000000 6.034064 2.800897 2.204287 3.565837 3.236369 2.781840 1.105290 4.157758 3.882613 3.977804 4.253862 2.173720 3.505068 4.353505 4.362856 5.641633 5.627673 6.668311 6.675902 2.518064 4.342958 4.010148 2.619833 1.954431 3.431790 0.000000 4.277149 2.948039 2.200506 2.895144 2.860575 3.698345 1.102454 4.200399 4.562332 3.389538 4.286696 2.178469 2.841743 3.116571 2.731672 4.488331 3.936499 5.308227 5.098466 3.089229 3.917451 3.191678 2.102098 3.259407 4.494031 1.775565 0.000000 6.537335 2.980499 4.502315 5.191986 2.198865 3.201991 5.177151 1.102411 2.216302 6.704663 3.011575 6.692505 7.216568 5.030615 5.359997 5.214914 5.818121 5.695254 5.982795 5.076868 5.257480 2.463000 3.075634 3.994007 3.876670 5.130552 5.044684 0.000000 6.212443 3.365265 4.652185 5.603313 2.180944 3.293687 4.777309 1.101565 2.224352 6.951661 4.103233 6.325594 7.081814 5.435991 5.364573 5.983758 5.836605 6.418112 6.352754 5.328964 5.985224 2.790058 2.395292 3.623428 4.260739 4.508416 4.471350 1.770796 0.000000 7.909822 3.330597 4.537316 5.901728 3.180419 2.183558 4.671525 2.219881 1.101706 7.057615 4.149001 6.083660 7.173791 6.340587 6.559204 7.055364 7.415770 7.863915 8.034416 4.737249 6.161434 4.200065 3.335974 2.359264 2.860831 3.998704 4.874530 2.992978 2.381401 0.000000 8.264297 3.104621 4.568390 5.692947 3.286307 2.206349 5.249416 2.215687 1.101833 7.007954 3.219374 6.647901 7.495735 6.147549 6.690154 6.549445 7.510475 7.393337 7.842853 4.650143 5.637140 4.075241 3.949148 3.043617 2.423270 4.846038 5.552976 2.363580 2.919782 1.771149 0.000000 5.451056 4.798144 3.480067 2.180933 5.519671 6.020531 3.978312 6.971914 7.255244 1.104532 4.988418 3.506675 2.191368 2.701936 3.418325 3.364478 4.475220 4.431110 4.917238 3.723259 2.503543 5.242428 5.543906 6.054786 6.161238 5.022068 4.211410 7.331298 7.688307 7.994306 7.840990 0.000000 6.600279 4.227842 2.796658 2.184735 5.336071 5.100054 3.397609 6.631157 6.527822 1.109866 4.503983 2.824938 2.169344 3.497500 4.355107 4.322512 5.649653 5.622465 6.201477 2.518692 2.335082 5.393527 5.376418 5.056431 5.023108 4.217323 4.075477 7.094820 7.428253 7.201603 7.059415 1.776600 0.000000 7.256831 2.153173 2.691264 3.006690 3.463455 2.796676 4.180472 3.982224 3.702622 4.203168 1.101121 5.080728 5.288448 3.878302 5.048516 4.065576 6.091651 5.312416 6.217478 2.486341 2.381375 3.672730 4.259325 3.640310 2.444180 4.490408 4.752156 4.012332 5.064529 4.704612 3.712790 4.821198 4.061322 0.000000 7.132244 2.151572 3.502128 4.018921 2.751321 2.593934 4.748457 2.672127 2.664330 5.474285 1.099616 6.009598 6.367947 4.370500 5.277648 4.427377 6.068828 5.355673 6.114636 3.686395 3.655825 2.976642 3.779851 3.660653 2.636570 4.881883 5.039047 2.385957 3.761758 3.762773 2.482508 6.081298 5.577403 1.795371 0.000000 5.871654 2.156351 2.873298 2.692860 2.708807 3.437139 4.246282 3.461046 3.927465 4.207971 1.098156 5.316168 5.267084 2.778272 3.882244 2.656003 4.649216 3.698174 4.587861 3.327137 2.273633 2.387509 3.637031 4.262314 3.630455 4.778736 4.399211 3.283127 4.453942 4.985503 4.102183 4.602557 4.510774 1.806610 1.796251 0.000000 6.847114 4.211582 2.806697 3.454337 5.124857 4.475248 2.187191 6.269145 5.911490 2.839903 5.224777 1.108981 2.182431 4.657233 4.923853 5.922918 6.312113 7.116117 7.298547 2.529405 4.119270 5.607832 4.718737 3.862635 4.613955 2.478857 3.089242 7.079509 6.812177 6.195511 6.680502 3.851961 2.670950 5.004571 6.126696 5.605381 0.000000 5.914280 4.771118 3.486425 4.045589 5.177938 5.145776 2.177778 6.399843 6.334677 3.505742 6.024534 1.104778 2.193014 4.757656 4.492520 6.161989 5.728951 7.110088 6.942725 3.731050 4.999502 5.591147 4.454750 4.390935 5.615705 2.488001 2.476863 7.305011 6.690372 6.474922 7.280095 4.354650 3.838562 6.097241 6.888636 6.260976 1.775896 0.000000 4.318229 4.824595 3.445958 2.948581 5.102036 5.855386 2.881935 6.606731 6.980936 2.189395 5.686899 2.189062 1.105617 3.133313 2.808243 4.396503 3.927059 5.178426 5.004387 4.020977 3.938729 5.007921 4.629868 5.512673 6.335712 3.870916 2.720347 7.251486 7.015898 7.443011 7.841451 2.501955 3.089827 5.833755 6.696032 5.477489 3.097237 2.495929 0.000000 6.070385 5.522473 3.950757 3.555829 6.198810 6.327763 3.515650 7.626078 7.680087 2.171232 6.282382 2.180287 1.105307 4.307341 4.400953 5.451869 5.585343 6.440464 6.516052 4.047542 4.284200 6.264586 5.805229 5.914402 6.549390 4.331806 3.854465 8.294856 8.153158 8.122568 8.459616 2.534784 2.453854 6.120412 7.338072 6.235367 2.475233 2.551037 1.768052 0.000000 2.523779 3.982105 3.242267 2.897247 3.621398 5.191063 2.824461 5.109696 5.901509 3.304689 4.882736 3.300984 2.945725 2.208242 1.091514 3.450304 2.138308 3.908771 3.423389 4.255335 3.924542 3.293929 3.136255 5.034080 5.944858 3.740213 1.993517 5.673838 5.363779 6.393498 6.795047 3.619700 4.339999 5.433750 5.710281 4.522339 4.339398 3.603382 2.209795 3.909855 0.000000 5.301675 4.102680 3.949880 2.709247 4.485789 5.571926 5.149911 5.588988 6.248888 3.715197 3.402630 5.718248 4.991047 2.187574 3.434990 1.097362 3.905527 2.170372 3.438983 4.454213 2.211105 3.765672 5.115935 6.173861 5.742578 6.040232 5.143029 5.415923 6.423984 7.253681 6.516217 3.479702 4.220146 3.610587 4.185172 2.420569 6.136955 6.664036 5.011816 5.777570 4.372516 0.000000 4.637890 5.817899 5.873469 4.706277 5.559837 7.322579 6.754684 6.538010 7.631297 5.623180 5.267801 7.406670 6.572994 3.457201 3.914271 2.175225 3.423708 1.094780 2.169735 6.628361 4.571556 4.523892 6.100745 7.908772 7.722732 7.657996 6.365626 6.188387 7.102894 8.577145 7.931940 5.186460 6.379885 5.794297 5.775534 4.176906 8.068810 8.159896 6.195238 7.364228 5.003230 2.492539 0.000000 2.757039 6.476657 6.445445 5.495655 5.736126 7.933477 6.793070 6.781541 8.109782 6.266709 6.477015 7.438766 6.672019 3.962439 3.459780 3.447902 2.191055 2.182539 1.096639 7.432591 5.849457 4.692960 5.894544 8.278203 8.613838 7.663537 6.048043 6.647984 6.991712 8.846619 8.659078 5.913028 7.268141 7.215081 6.983091 5.523799 8.348288 7.894634 5.933046 7.478614 4.322417 4.343482 2.506115 0.000000 0.989532 6.686152 6.456324 5.832807 5.746161 7.970317 6.230737 6.872715 8.171636 6.361550 7.218493 6.764561 6.186688 4.444919 3.237696 4.707934 1.994339 3.958397 2.564245 7.530372 6.568443 4.956922 5.445814 8.006855 8.827950 7.000346 5.253121 7.080987 6.808172 8.660572 8.961118 6.206222 7.460844 8.003641 7.786267 6.508015 7.824717 6.886553 5.219659 6.950083 3.500629 5.789467 4.691422 2.424059 0.000000 0.4660834 0.3037554 0.2430625 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= 239 239 239 239 239 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12878 LenP2D= 41786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.48D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -791.705211118760 -791.792601192896 -0.087390074137 -792.049779691943 -0.257178499046 -792.060073634241 -0.010293942298 -792.066298545864 -0.006224911623 -792.066576587491 -0.000278041627 -792.066619062462 -0.000042474971 -792.066625573958 -0.000006511496 -792.067054533695 -0.000428959737 -792.067055376532 -0.000000842837 -792.067055293804 0.000000082728 -792.067055514493 -0.000000220689 -792.067055520694 -0.000000006201 -792.067055521681 -0.000000000987 -792.067055521837 -0.000000000156 -792.067055521817 0.000000000020 -792.067055522 16 7.883384327996e+02 -4.982611685194e+03 1.821396378688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76919583e+00 1.40395663e+00 -5.25974314e-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 8 7 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 0.014023272 0.000787866 0.026410788 -0.003320043 0.000734632 -0.007079476 -0.006675491 -0.009784170 -0.001409085 -0.002185633 0.002661637 -0.016791534 0.018118204 0.002616716 0.013307309 -0.017338546 -0.006108362 0.007322748 -0.002180908 0.003803586 0.009562338 0.007294451 0.014680753 0.006183519 -0.015113095 0.010830613 0.001282929 0.003554310 -0.010390870 -0.007207961 0.005301475 0.010018293 -0.017247837 -0.004159665 -0.007998367 0.008641621 0.006507960 -0.010836585 0.005004527 -0.010071156 -0.001870023 -0.008010700 0.005795716 -0.002681367 0.003673807 0.002612655 0.001432218 -0.005074553 -0.005833334 -0.001072231 -0.002177453 0.006179451 0.006895281 -0.011473551 0.002111659 0.000195950 0.001578765 0.006176207 0.006828490 0.005919884 0.002203633 -0.001780328 0.010886715 -0.008962690 -0.004343056 0.000244587 -0.006209172 0.004961184 -0.010885607 0.006601118 0.007492940 -0.009747259 0.007219727 -0.001440401 -0.000135648 0.003914852 -0.004461889 -0.000674603 -0.007408093 -0.003995678 -0.003525751 -0.001027136 -0.003165107 -0.000340244 0.000367196 -0.002881395 -0.003677137 0.001942073 -0.002610841 -0.003368392 0.001973743 -0.002692078 0.000244560 -0.003361070 0.002802620 0.000130121 -0.002107758 0.000351180 0.001014849 -0.001626582 -0.002595544 0.005242308 -0.001179155 -0.002988102 0.005773040 -0.003980758 -0.001365237 0.006815654 -0.000254463 0.001224816 -0.001998915 0.000261364 0.001976465 -0.002118248 -0.003258585 -0.002358103 -0.002011376 -0.000572970 0.002770489 -0.000846581 0.006200855 0.003990703 0.000764908 -0.002688435 -0.000708743 -0.005690173 0.000718231 0.000609342 -0.000781859 0.004961782 0.002682896 0.002287064 -0.004525199 -0.002220193 -0.000018099 0.026410788 0.006586077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -792.081602908615 -792.081623854717 -0.000020946101 -792.081623803615 0.000000051102 -792.081623925389 -0.000000121774 -792.081623936833 -0.000000011445 -792.081623939195 -0.000000002362 -792.081623939269 -0.000000000074 -792.081623939259 0.000000000010 -792.081623939 8 7.878709591180e+02 -4.923205600376e+03 1.792056365832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 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 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 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0.90803 0.02879 -0.18351 -0.29275 -0.64315 -0.52187 -0.22399 -0.37826 -0.04277 -0.28591 -0.13120 -0.36996 -0.23795 0.21753 -0.13040 -0.30468 0.10125 0.05529 -0.25360 -0.15147 0.10622 -0.34618 -0.28066 0.28811 -0.00868 -0.30346 -0.20550 -0.04818 0.15741 -0.19140 0.07293 0.11875 -0.14531 -0.14544 -0.02303 0.17180 0.30289 0.18138 -0.03445 0.05865 -0.07110 0.12213 0.09346 0.41133 0.00420 -0.00866 -0.01070 0.03120 -0.02808 0.00892 0.01848 -0.00007 -0.00804 0.02159 0.00180 0.00825 0.00327 0.00819 -0.06156 0.04341 -0.03281 0.00376 -0.00337 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13229 0.85945 0.94827 0.89796 1.10480 1.28132 1.07202 0.30746 0.49243 0.33122 1.15955 0.83068 0.83007 0.82534 0.98412 0.99083 0.98402 0.16952 0.22134 0.14877 1.17451 0.81388 0.73303 0.62278 0.92862 0.67928 0.92638 0.09740 -0.06723 0.08715 1.17430 0.81395 0.71299 0.70488 0.83914 0.88182 0.90683 0.01885 0.07951 0.14689 1.17438 0.81401 0.73741 0.66133 0.92156 0.84821 0.84468 0.16777 0.05488 0.13776 1.17439 0.81404 0.73740 0.64821 0.72294 0.92129 0.96414 0.03931 0.10859 0.25613 1.17425 0.81414 0.71889 0.66308 0.93383 0.88338 0.85604 0.20370 0.11963 0.10325 1.17426 0.81425 0.72192 0.64493 0.83521 0.88483 0.95026 0.07444 0.11625 0.27547 1.17426 0.81427 0.72255 0.63470 0.88597 0.84620 0.93684 0.12250 0.08967 0.23001 1.17430 0.81415 0.72191 0.66124 0.93811 0.82199 0.89258 0.22564 0.06351 0.12530 1.17427 0.81415 0.73443 0.73515 0.98351 0.94422 0.75156 0.21490 0.19619 0.06728 1.17429 0.81423 0.72169 0.64636 0.89489 0.83145 0.93070 0.12603 0.07019 0.19885 1.17426 0.81427 0.72070 0.63915 0.88398 0.91922 0.86663 0.12198 0.18349 0.09179 1.17440 0.81390 0.75083 0.41168 0.86797 0.80106 0.91071 -0.07993 0.14815 -0.31786 1.17428 0.81392 0.74386 0.56181 0.88550 0.83492 0.92625 0.14438 0.22758 0.18494 1.17435 0.81407 0.74613 0.56323 0.88994 0.81868 0.91701 0.13763 0.23486 0.20244 1.17447 0.81392 0.77521 0.33769 0.91218 0.83669 0.77642 -0.00124 0.13187 -0.01776 1.17442 0.81410 0.75674 0.53458 0.88959 0.79088 0.92074 0.06906 0.20440 0.04208 1.17433 0.81412 0.74508 0.56859 0.90447 0.82547 0.90307 0.17155 0.21759 0.07842 0.51363 0.24590 0.52011 0.24153 0.51027 0.17707 0.51536 0.21128 0.51569 0.20902 0.51274 0.21070 0.51575 0.27052 0.51595 0.24965 0.51428 0.21641 0.50993 0.22376 0.51082 0.22647 0.51356 0.21789 0.51117 0.24461 0.51297 0.27599 0.50936 0.22717 0.51060 0.21576 0.50918 0.18948 0.51249 0.28044 0.51228 0.24936 0.51487 0.24912 0.51217 0.24898 0.51529 0.23185 0.51553 0.24024 0.51357 0.24055 0.51055 0.24431 0.47938 0.14657 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 O N 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 -0.427221 -0.144250 0.004201 -0.279157 -0.362007 -0.386441 -0.470192 -0.491824 -0.456978 -0.438744 -0.615667 -0.408694 -0.415478 0.519105 -0.497447 -0.498338 0.260543 -0.196589 -0.402685 0.240466 0.238362 0.312659 0.273359 0.275291 0.276553 0.213721 0.234396 0.269308 0.266310 0.262717 0.268550 0.244212 0.211048 0.263471 0.273635 0.301344 0.207076 0.238362 0.236007 0.238847 0.252868 0.244225 0.245877 0.245143 0.374054 1.00000 -1.90079839e+00 1.42573799e+00 -4.83942161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8313 3.6239 -1.2301 6.1634 -70.9248 -93.3511 -102.1105 -1.9452 3.9887 0.0186 17.8706 -4.5556 -13.3150 -1.9452 3.9887 0.0186 64.7206 14.8518 -18.1151 -31.1173 62.9566 27.6067 4.8634 16.0474 2.4621 4.1871 -2655.1173 -2086.3658 -967.8103 256.8605 160.3197 128.1449 33.4785 -18.1368 30.8243 -871.8460 -603.4568 -513.1857 31.8330 -20.0878 82.0751 0 -792.0816239 5.632E-9 1.565E-5 13.2863842,-3.3869859,-9.8993983,-1.4462141,2.965498,0.0138052 C01 [X(C17H26N1O1)] -1.8009076 1.4530672 -0.5443579 @ 0.000010574 0.000014880 0.000017026 0.000026687 -0.000031950 0.000062773 -0.000034242 0.000003542 -0.000044039 0.000027034 -0.000002049 -0.000011758 0.000000576 0.000018531 -0.000047984 -0.000024095 0.000044903 -0.000016923 0.000018316 0.000017249 -0.000008493 -0.000001236 0.000018708 0.000007077 -0.000008549 -0.000042998 0.000013626 -0.000023253 0.000015994 -0.000002104 0.000000754 0.000014249 -0.000024464 -0.000023264 -0.000011312 0.000012551 0.000005564 -0.000002991 -0.000008213 -0.000029636 -0.000009869 -0.000024529 -0.000009758 -0.000006204 0.000025462 -0.000000975 0.000015011 0.000007739 -0.000008375 -0.000009639 -0.000031059 -0.000002198 0.000006822 -0.000020089 0.000016401 0.000009038 0.000005835 -0.000005606 -0.000007329 0.000005813 -0.000001285 -0.000025862 0.000002298 -0.000007577 0.000006480 0.000004426 0.000005177 -0.000013100 0.000017892 0.000009874 0.000015191 0.000000553 0.000012689 0.000001997 0.000015427 0.000017809 -0.000019020 0.000008945 -0.000002538 0.000002879 0.000009644 0.000000792 -0.000002951 0.000005928 0.000008340 0.000003059 0.000003262 0.000009724 0.000001125 0.000002218 -0.000000067 0.000012358 0.000002112 -0.000005355 -0.000010739 0.000009299 0.000000165 0.000000519 -0.000001003 -0.000009551 -0.000012475 0.000004306 -0.000004274 -0.000003343 0.000013095 -0.000022814 0.000018840 0.000016549 0.000007054 0.000003775 0.000008952 0.000014094 -0.000005205 -0.000000068 0.000003788 -0.000000332 0.000003488 0.000005253 -0.000001001 0.000004149 0.000016456 -0.000006618 -0.000010788 0.000001958 -0.000010055 -0.000012370 -0.000003360 -0.000002563 -0.000010875 -0.000001456 0.000001219 -0.000011201 0.000010384 -0.000008766 -0.000004488 234.18799999999987 AuxInfo=1/0/N:11,13,12,8,9,18,16,19,10,7,5,6,15,14,17,4,3,2,1/E:(4,5)(11,12)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,18.4/rA:45ON4CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s5;s6s8;s4;s2;s7;s10s12;s4;s14;s14;s1s15;s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000191193 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H26NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 1 1 AuxInfo=1/0/N:11,13,12,8,9,18,16,19,10,7,5,6,15,14,17,4,3,2,1/E:(4,5)(11,12)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,18.4/rA:45ON4CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s5;s6s8;s4;s2;s7;s10s12;s4;s14;s14;s1s15;s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5212.inp" -scrdir="/scratch/" chk=000191193-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 000191193 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 16 14 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 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 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 2 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 (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| 0.000485 0.000093 0.078039 0.024359 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.978987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1551.1966889303 242 560 242 71 71 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 45 45 45 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 0 234.18799999999987 AuxInfo=1/0/N:11,13,12,8,9,18,16,19,10,7,5,6,15,14,17,4,3,2,1/E:(4,5)(11,12)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,18.4/rA:45ON4CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s5;s6s8;s4;s2;s7;s10s12;s4;s14;s14;s1s15;s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.862959 0.000000 5.543959 1.586026 0.000000 4.993047 2.639135 1.564809 0.000000 4.997824 1.545822 2.646904 3.427838 0.000000 7.128664 1.550732 2.586242 3.971789 2.415825 0.000000 5.253607 2.609490 1.546110 2.606146 3.082835 3.166020 0.000000 6.224327 2.447044 3.892887 4.822262 1.542241 2.489127 4.326545 0.000000 7.431359 2.472053 3.870875 5.108604 2.475881 1.549337 4.329966 1.566018 0.000000 5.504982 3.976418 2.524110 1.571095 4.814295 5.071347 2.978288 6.236039 6.378851 0.000000 6.504643 1.526207 2.556057 2.937955 2.507293 2.481928 3.939620 3.027390 3.088310 4.379955 0.000000 5.784100 3.960855 2.532168 3.043817 4.592514 4.476069 1.553903 5.871688 5.781166 2.542863 5.086614 0.000000 5.266735 4.508856 2.971932 2.619228 5.108810 5.408398 2.562895 6.556282 6.696417 1.541862 5.327584 1.544174 0.000000 3.697111 3.226006 2.663471 1.536273 3.344771 4.741115 3.362091 4.799503 5.531047 2.592469 3.438172 3.963845 3.339130 0.000000 2.381472 3.874054 3.324705 2.612237 3.513657 5.275577 3.403659 4.996142 5.914262 3.304281 4.455953 3.991100 3.431212 1.416731 0.000000 4.204933 3.966661 3.756085 2.531663 4.043367 5.510371 4.705551 5.283455 6.125721 3.570246 3.632084 5.324645 4.588101 1.424656 2.436819 0.000000 1.398635 4.967834 4.667344 3.899235 4.301729 6.378002 4.739812 5.616346 6.776531 4.582482 5.386493 5.341893 4.707018 2.459990 1.415025 2.808786 0.000000 3.737702 5.046063 4.985917 3.847523 4.751298 6.578476 5.746302 5.881725 6.968687 4.775512 4.736090 6.396934 5.602374 2.469088 2.819590 1.412184 2.429994 0.000000 2.477427 5.482652 5.372161 4.399359 4.871398 6.969714 5.775325 6.038572 7.270452 5.208582 5.518507 6.421007 5.670007 2.865806 2.463744 2.452952 1.415675 1.410574 0.000000 6.615625 2.117970 1.111223 2.152923 3.493553 2.610806 2.155813 4.495195 4.100843 2.712087 2.782877 2.718384 3.272603 3.543061 4.351099 4.492650 5.710029 5.820149 6.346642 0.000000 5.806626 2.858243 2.163048 1.106757 3.864145 4.137743 3.512731 5.071350 5.254376 2.135750 2.577273 3.938111 3.496567 2.123767 3.456190 2.504781 4.580854 3.916797 4.780392 2.361813 0.000000 4.292794 2.171983 3.017555 3.276356 1.098773 3.378454 3.589750 2.243645 3.426467 4.733684 2.651777 4.966886 5.163613 2.742146 2.897501 3.208355 3.461556 3.734954 3.853544 3.971968 3.670614 0.000000 4.626435 2.142168 2.718839 3.627915 1.099732 2.765645 2.554791 2.194381 2.953621 4.778658 3.429520 4.065101 4.731967 3.548266 3.350532 4.520383 4.189431 5.177476 5.045088 3.635864 4.318930 1.789043 0.000000 7.111065 2.152731 2.624259 4.170433 2.826801 1.099205 2.654148 3.082097 2.206256 5.021858 3.400282 3.884123 5.053020 5.008534 5.343833 5.995874 6.517463 7.065074 7.303568 2.630196 4.554500 3.854738 2.737532 0.000000 7.982498 2.167525 2.959123 4.233072 3.359132 1.101480 3.772982 3.377447 2.240359 5.220950 2.555798 4.849176 5.729008 5.222655 5.965987 5.880229 7.123507 7.056677 7.618914 2.571749 4.160776 4.197795 3.809604 1.790473 0.000000 6.034064 2.800897 2.204287 3.565837 3.236369 2.781840 1.105290 4.157758 3.882614 3.977803 4.253862 2.173720 3.505068 4.353505 4.362856 5.641632 5.627673 6.668310 6.675902 2.518064 4.342957 4.010147 2.619832 1.954431 3.431789 0.000000 4.277149 2.948039 2.200506 2.895143 2.860574 3.698345 1.102454 4.200398 4.562332 3.389538 4.286696 2.178469 2.841744 3.116571 2.731672 4.488330 3.936499 5.308226 5.098466 3.089229 3.917450 3.191677 2.102098 3.259407 4.494030 1.775565 0.000000 6.537335 2.980498 4.502314 5.191986 2.198865 3.201991 5.177151 1.102412 2.216302 6.704662 3.011575 6.692505 7.216567 5.030616 5.359997 5.214914 5.818120 5.695254 5.982795 5.076868 5.257479 2.463000 3.075634 3.994007 3.876669 5.130552 5.044683 0.000000 6.212443 3.365265 4.652185 5.603312 2.180945 3.293687 4.777309 1.101565 2.224352 6.951661 4.103233 6.325595 7.081814 5.435992 5.364573 5.983757 5.836605 6.418111 6.352754 5.328964 5.985224 2.790057 2.395292 3.623428 4.260739 4.508416 4.471349 1.770796 0.000000 7.909823 3.330597 4.537316 5.901728 3.180420 2.183558 4.671525 2.219881 1.101706 7.057615 4.149001 6.083660 7.173791 6.340588 6.559204 7.055364 7.415770 7.863914 8.034416 4.737249 6.161434 4.200065 3.335974 2.359265 2.860831 3.998705 4.874530 2.992978 2.381402 0.000000 8.264297 3.104621 4.568390 5.692947 3.286308 2.206350 5.249416 2.215688 1.101832 7.007954 3.219374 6.647901 7.495735 6.147550 6.690154 6.549446 7.510476 7.393337 7.842853 4.650143 5.637141 4.075241 3.949148 3.043618 2.423271 4.846039 5.552976 2.363580 2.919782 1.771148 0.000000 5.451056 4.798144 3.480066 2.180933 5.519670 6.020530 3.978312 6.971913 7.255244 1.104532 4.988418 3.506675 2.191367 2.701936 3.418324 3.364477 4.475220 4.431109 4.917239 3.723258 2.503543 5.242428 5.543906 6.054785 6.161237 5.022067 4.211409 7.331298 7.688307 7.994306 7.840990 0.000000 6.600279 4.227843 2.796659 2.184735 5.336070 5.100054 3.397609 6.631157 6.527822 1.109866 4.503984 2.824938 2.169344 3.497500 4.355107 4.322512 5.649653 5.622465 6.201478 2.518691 2.335082 5.393526 5.376418 5.056431 5.023108 4.217323 4.075477 7.094820 7.428253 7.201604 7.059415 1.776600 0.000000 7.256831 2.153173 2.691264 3.006690 3.463455 2.796676 4.180473 3.982224 3.702621 4.203168 1.101121 5.080729 5.288448 3.878303 5.048516 4.065576 6.091651 5.312416 6.217478 2.486341 2.381375 3.672730 4.259325 3.640311 2.444181 4.490408 4.752155 4.012332 5.064530 4.704613 3.712790 4.821197 4.061322 0.000000 7.132244 2.151571 3.502127 4.018921 2.751321 2.593933 4.748457 2.672127 2.664330 5.474285 1.099615 6.009598 6.367947 4.370500 5.277648 4.427377 6.068827 5.355673 6.114636 3.686394 3.655825 2.976642 3.779851 3.660653 2.636570 4.881883 5.039046 2.385957 3.761758 3.762773 2.482509 6.081297 5.577403 1.795371 0.000000 5.871654 2.156351 2.873298 2.692860 2.708806 3.437139 4.246282 3.461046 3.927464 4.207971 1.098156 5.316169 5.267084 2.778273 3.882244 2.656003 4.649216 3.698174 4.587861 3.327136 2.273633 2.387509 3.637031 4.262314 3.630454 4.778735 4.399211 3.283126 4.453942 4.985503 4.102183 4.602557 4.510774 1.806610 1.796251 0.000000 6.847114 4.211583 2.806697 3.454336 5.124857 4.475248 2.187190 6.269145 5.911490 2.839902 5.224778 1.108981 2.182431 4.657233 4.923852 5.922917 6.312113 7.116117 7.298547 2.529406 4.119269 5.607831 4.718737 3.862635 4.613954 2.478857 3.089242 7.079509 6.812177 6.195511 6.680502 3.851960 2.670951 5.004571 6.126696 5.605381 0.000000 5.914280 4.771119 3.486425 4.045588 5.177938 5.145776 2.177778 6.399843 6.334677 3.505741 6.024534 1.104778 2.193014 4.757656 4.492520 6.161988 5.728951 7.110087 6.942725 3.731050 4.999501 5.591146 4.454750 4.390934 5.615704 2.488001 2.476863 7.305011 6.690372 6.474922 7.280095 4.354649 3.838562 6.097241 6.888636 6.260976 1.775895 0.000000 4.318229 4.824595 3.445957 2.948581 5.102035 5.855385 2.881934 6.606730 6.980935 2.189395 5.686899 2.189061 1.105617 3.133312 2.808242 4.396502 3.927059 5.178425 5.004388 4.020977 3.938729 5.007920 4.629867 5.512672 6.335710 3.870915 2.720347 7.251485 7.015898 7.443011 7.841451 2.501955 3.089827 5.833755 6.696032 5.477489 3.097236 2.495929 0.000000 6.070386 5.522473 3.950757 3.555830 6.198810 6.327762 3.515650 7.626078 7.680087 2.171232 6.282383 2.180287 1.105307 4.307341 4.400954 5.451869 5.585344 6.440464 6.516053 4.047542 4.284200 6.264586 5.805229 5.914402 6.549390 4.331805 3.854465 8.294856 8.153158 8.122569 8.459617 2.534784 2.453854 6.120412 7.338072 6.235367 2.475233 2.551037 1.768053 0.000000 2.523780 3.982106 3.242267 2.897246 3.621398 5.191063 2.824461 5.109696 5.901509 3.304688 4.882737 3.300983 2.945725 2.208241 1.091514 3.450304 2.138308 3.908770 3.423389 4.255335 3.924541 3.293929 3.136255 5.034080 5.944858 3.740213 1.993517 5.673839 5.363779 6.393498 6.795048 3.619699 4.339999 5.433750 5.710281 4.522339 4.339398 3.603382 2.209795 3.909855 0.000000 5.301675 4.102681 3.949880 2.709248 4.485789 5.571926 5.149912 5.588988 6.248888 3.715198 3.402631 5.718248 4.991047 2.187574 3.434990 1.097362 3.905527 2.170372 3.438983 4.454213 2.211106 3.765673 5.115935 6.173862 5.742579 6.040232 5.143029 5.415923 6.423984 7.253681 6.516218 3.479703 4.220147 3.610587 4.185173 2.420569 6.136955 6.664036 5.011816 5.777570 4.372516 0.000000 4.637889 5.817899 5.873469 4.706277 5.559836 7.322579 6.754685 6.538009 7.631297 5.623181 5.267800 7.406669 6.572994 3.457201 3.914271 2.175225 3.423707 1.094780 2.169735 6.628361 4.571556 4.523892 6.100744 7.908772 7.722731 7.657995 6.365625 6.188387 7.102894 8.577145 7.931940 5.186460 6.379885 5.794297 5.775534 4.176906 8.068810 8.159896 6.195238 7.364228 5.003230 2.492539 0.000000 2.757039 6.476658 6.445445 5.495656 5.736126 7.933477 6.793071 6.781540 8.109782 6.266709 6.477015 7.438766 6.672019 3.962439 3.459780 3.447902 2.191055 2.182539 1.096639 7.432591 5.849457 4.692960 5.894544 8.278203 8.613837 7.663537 6.048043 6.647984 6.991712 8.846619 8.659079 5.913028 7.268142 7.215081 6.983091 5.523800 8.348288 7.894634 5.933046 7.478615 4.322418 4.343482 2.506114 0.000000 0.989532 6.686152 6.456323 5.832807 5.746160 7.970316 6.230738 6.872714 8.171636 6.361550 7.218493 6.764561 6.186688 4.444919 3.237696 4.707934 1.994339 3.958397 2.564245 7.530371 6.568442 4.956922 5.445814 8.006854 8.827949 7.000345 5.253121 7.080987 6.808172 8.660572 8.961118 6.206222 7.460844 8.003640 7.786266 6.508015 7.824716 6.886552 5.219658 6.950083 3.500628 5.789466 4.691422 2.424059 0.000000 C17H26NO(1+) 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 0 234.18799999999987 AuxInfo=1/0/N:11,13,12,8,9,18,16,19,10,7,5,6,15,14,17,4,3,2,1/E:(4,5)(11,12)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,18.4/rA:45ON4CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s5;s6s8;s4;s2;s7;s10s12;s4;s14;s14;s1s15;s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4660834 0.3037554 0.2430625 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= 13861 NPrTT= 69112 LenC2= 12878 LenP2D= 41786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.48D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 237 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -791.731126906266 -791.809912120521 -0.078785214254 -792.061481389842 -0.251569269321 -792.074923720008 -0.013442330166 -792.081363884307 -0.006440164299 -792.081636166273 -0.000272281965 -792.081659702609 -0.000023536336 -792.081664856171 -0.000005153562 -792.081449058623 0.000215797549 -792.081449697461 -0.000000638839 -792.081449557355 0.000000140106 -792.081449965843 -0.000000408488 -792.081449977675 -0.000000011833 -792.081449978484 -0.000000000809 -792.081449978590 -0.000000000106 -792.081449978597 -0.000000000006 -792.081449979 16 7.878716176523e+02 -4.923205982474e+03 1.792056225913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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= 29403 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470238. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 2.58D+02 8.26D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.88D+01 9.09D-01. 135 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 7.38D-02 2.65D-02. 135 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.79D-05 4.72D-04. 63 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.49D-09 2.76D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 9.32D-14 4.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 606 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.024 -18.052 181.099 -7.202 -4.630 169.632 303.386 -52.765 294.590 -30.325 -16.480 343.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4960.200S 2017-10-20T16:15:59.000+02:00 -18.89184 -14.25504 -10.09433 -10.08775 -10.08026 -10.07892 -10.07462 -10.04220 -10.04215 -10.04024 -10.03197 -10.03067 -10.01518 -10.01256 -10.01021 -10.00993 -10.00951 -10.00884 -9.99719 -1.07162 -1.05832 -0.90216 -0.87963 -0.86182 -0.82432 -0.81864 -0.80634 -0.78383 -0.77882 -0.77104 -0.70845 -0.68775 -0.67973 -0.66865 -0.66406 -0.65020 -0.62184 -0.61264 -0.60185 -0.57941 -0.57544 -0.55463 -0.55376 -0.55276 -0.52723 -0.52164 -0.51469 -0.51012 -0.50697 -0.50015 -0.49607 -0.48669 -0.47801 -0.47023 -0.46379 -0.46185 -0.45841 -0.45567 -0.45316 -0.44683 -0.43590 -0.43339 -0.42291 -0.41891 -0.40263 -0.40050 -0.38847 -0.38482 -0.38218 -0.33304 -0.30313 -0.15171 -0.13734 -0.10803 -0.08488 -0.07288 -0.06899 -0.06046 -0.06034 -0.05829 -0.04916 -0.03220 -0.02809 -0.02216 -0.01930 -0.01121 -0.00896 0.00260 0.00594 0.01036 0.01562 0.01914 0.02386 0.02867 0.03293 0.03598 0.03883 0.04301 0.05199 0.05838 0.06629 0.07029 0.07214 0.07937 0.08238 0.09420 0.09636 0.09768 0.10342 0.10706 0.11459 0.12000 0.12392 0.12771 0.13268 0.14463 0.14782 0.15161 0.15652 0.16207 0.16481 0.17451 0.18092 0.18293 0.18790 0.19792 0.19944 0.20949 0.21447 0.22303 0.22831 0.24306 0.24626 0.25180 0.25471 0.26326 0.26755 0.27344 0.27974 0.28603 0.28962 0.29429 0.30122 0.30599 0.30885 0.31320 0.32265 0.32498 0.33224 0.34484 0.35177 0.36279 0.38411 0.39238 0.39994 0.40265 0.41011 0.41337 0.42711 0.43825 0.44748 0.46672 0.48424 0.51162 0.53081 0.54282 0.55529 0.57197 0.59085 0.59977 0.62190 0.62654 0.63949 0.64981 0.67527 0.70935 0.72345 0.73339 0.76482 0.77659 0.78215 0.79826 0.81873 0.83442 0.84225 0.85176 0.86567 0.86923 0.88251 0.90052 0.90980 0.91457 0.93258 0.93556 0.95207 0.96398 0.98084 0.99028 0.99560 1.01131 1.02409 1.03987 1.05084 1.06178 1.07484 1.08866 1.09183 1.10906 1.11840 1.13712 1.15249 1.15937 1.17378 1.20120 1.22282 1.26485 1.29107 1.33358 1.37374 1.39044 1.41828 1.51638 1.62956 22.22346 22.33214 22.39327 22.43126 22.43415 22.45074 22.47138 22.49094 22.49575 22.51456 22.53905 22.54389 22.55536 22.58056 22.59996 22.61322 22.68347 31.35464 41.42052 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 O N 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 -0.427211 -0.144211 0.003613 -0.278029 -0.362036 -0.386515 -0.469947 -0.491598 -0.457109 -0.439077 -0.615609 -0.408479 -0.415508 0.518627 -0.497218 -0.498300 0.260534 -0.196585 -0.402722 0.240533 0.238269 0.312649 0.273339 0.275320 0.276567 0.213665 0.234301 0.269253 0.266273 0.262743 0.268586 0.244242 0.211013 0.263467 0.273629 0.301336 0.206981 0.238323 0.236005 0.238829 0.252806 0.244182 0.245862 0.245154 0.374055 1.00000 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 O N C C C C C C C C C C C C C C C C C -0.053157 -0.144211 0.244146 -0.039759 0.223952 0.165373 -0.021982 0.043928 0.074220 0.016178 0.222822 0.036825 0.059326 0.518627 -0.244413 -0.254118 0.260534 0.049277 -0.157568 1.00000 -2.17008908e+00 -8.76535429e-01 4.17577031e-01 1.94024145e+02 -1.80520453e+01 1.81098915e+02 -7.20172651e+00 -4.62952954e+00 1.69632409e+02 -30.7923 -8.4822 -5.5183 0.0004 0.0006 0.0006 34.3442 48.4145 70.5887 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8684 48.3010 69.7813 84.5110 105.9442 129.0382 140.9759 185.0462 213.8155 223.5124 236.9196 271.1040 275.8398 295.2124 304.6898 348.6858 362.8948 394.6201 400.6508 410.5955 430.2301 442.7159 475.5819 477.2515 507.9371 519.3898 615.6927 634.1126 665.9676 677.1496 711.2917 713.7902 722.0956 789.6060 793.2098 799.6272 811.5758 829.1755 845.7826 875.2371 883.5035 887.0587 895.7092 899.8566 903.8636 927.3824 935.1524 949.4136 973.3561 984.2693 987.1504 1002.0951 1007.0223 1042.5634 1064.4087 1077.1849 1078.8044 1090.7166 1094.7955 1109.5612 1125.7614 1142.7399 1156.4624 1164.0046 1171.5299 1186.4330 1214.9811 1222.4167 1228.0981 1237.2608 1238.7896 1254.6159 1258.8615 1270.6360 1287.2960 1299.1073 1308.6089 1309.7212 1315.8306 1324.2816 1328.6526 1342.0648 1351.5144 1354.1991 1357.4694 1369.7413 1377.3255 1401.5827 1434.8929 1459.2991 1466.9177 1467.6770 1472.8859 1474.0156 1476.3759 1478.9654 1480.4778 1489.8721 1493.3157 1494.9795 1505.4731 1587.8327 1623.0690 2971.9122 2972.2214 2982.6839 3003.2500 3005.9432 3010.7384 3026.9402 3035.6761 3044.5981 3055.2421 3056.9561 3057.5874 3065.8331 3067.3981 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