Gaussian 09 GINC-KIMIK2019 CBGUSER 000189682 EM64L-G09RevD.01 24-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 392.32169999999974 0 1 AuxInfo=1/0/N:27,24,25,15,14,26,23,19,11,17,16,22,21,18,12,20,13,10,9,8,5,7,6,3,4,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:47SSOOO1O1O1ONNCCCCCC3C3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s9;s3s11;s1s9;s12s13;s11;s5s12;s16;s17;s4s15s17;s2s10;s6s9s20;s7s10s13;s4s18;s18;s18;s8s20;s23;s11;s14;s14;s15;s15;s23;s10;s3;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30051.inp" -scrdir="/scratch/" chk=000189682.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 000189682 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 32 32 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 20 20 23 23 24 24 24 25 25 25 26 26 27 27 27 2 13 20 12 35 19 23 16 21 22 26 47 11 13 21 20 22 34 12 15 28 14 16 14 22 29 30 19 31 32 17 18 19 23 24 25 21 26 27 33 36 37 38 39 40 41 42 43 44 45 46 2.0777 1.8465 1.8517 1.4229 0.9962 1.3546 1.5149 1.2139 1.2133 1.2071 1.4226 0.9932 1.4974 1.465 1.3981 1.4484 1.407 1.0229 1.5668 1.5368 1.129 1.5519 1.5681 1.5151 1.5465 1.1128 1.1149 1.4776 1.1226 1.1177 1.4328 1.5187 1.3645 1.5812 1.5312 1.5271 1.5527 1.5383 1.508 1.1091 1.0998 1.0942 1.0961 1.0952 1.0932 1.1033 1.1105 1.11 1.099 1.0996 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 1 12 19 26 11 11 13 20 20 22 9 9 9 12 12 15 3 3 3 11 11 14 1 1 1 9 9 14 12 12 12 13 13 29 11 11 11 19 19 31 5 5 12 16 16 18 17 17 17 23 23 24 4 4 15 2 2 2 10 10 21 6 6 9 7 7 10 4 4 4 18 18 27 18 18 18 36 36 37 18 18 18 39 39 40 8 8 8 20 20 42 23 23 23 44 44 45 1 2 3 4 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 20 35 23 47 13 21 21 22 34 34 12 15 28 15 28 28 11 14 16 14 16 16 9 14 22 14 22 22 13 29 30 29 30 30 19 31 32 31 32 32 12 17 17 18 19 19 23 24 25 24 25 25 15 17 17 10 21 26 21 26 26 9 20 20 10 13 13 18 27 33 27 33 33 36 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 99.2375 99.2197 110.2757 107.6532 109.8088 112.857 127.2606 119.8734 119.9948 119.0857 120.8482 103.7853 111.8696 108.1943 115.8669 107.8775 108.8992 103.7228 110.3673 108.2177 107.3216 118.5773 108.4581 110.5002 110.448 101.2185 107.6332 110.6881 116.2435 106.8829 108.8677 112.3576 113.161 111.1015 104.5598 111.7168 110.9888 109.2785 111.8541 109.2347 103.4127 116.7878 128.3885 114.8225 127.2625 122.1508 110.5508 101.0912 111.0724 110.813 109.4475 113.7661 110.3459 118.9623 114.7385 126.2488 110.4549 100.9952 106.9709 110.9867 113.7313 112.8616 124.2133 123.6249 112.1615 122.2132 125.6849 112.0912 105.9413 104.8075 101.9833 117.9206 112.133 112.2324 110.5091 112.0966 112.289 107.052 106.4052 108.1886 112.1852 112.3823 109.8085 108.3841 106.2088 107.5849 110.0047 103.6357 110.1296 111.9157 110.963 109.9603 112.1548 111.077 111.4036 106.6037 107.5772 107.7775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 13 2 2 2 1 1 1 35 35 35 23 23 19 19 19 47 47 47 13 13 13 21 21 21 11 11 11 21 21 21 11 11 13 13 22 22 22 34 34 34 20 20 34 34 9 9 9 15 15 15 28 28 28 9 9 9 12 12 12 28 28 28 3 3 3 11 11 11 16 16 16 3 3 11 11 14 14 1 1 1 9 9 9 22 22 22 1 1 9 9 14 14 11 11 31 31 32 32 5 5 12 12 16 16 16 19 19 19 16 16 18 18 17 17 17 24 24 24 25 25 25 17 17 17 23 23 23 25 25 25 17 17 17 23 23 23 24 24 24 2 2 10 10 26 26 2 2 2 10 10 10 21 21 21 4 4 4 18 18 18 33 33 33 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 2 13 13 13 20 20 20 12 12 12 19 19 23 23 23 26 26 26 11 11 11 11 11 11 13 13 13 13 13 13 21 21 21 21 20 20 20 20 20 20 22 22 22 22 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 20 9 14 22 10 21 26 11 14 16 15 17 18 27 33 20 42 43 12 15 28 12 15 28 1 14 22 1 14 22 6 20 6 20 2 21 26 2 21 26 7 13 7 13 3 14 16 3 14 16 3 14 16 19 31 32 19 31 32 19 31 32 13 29 30 13 29 30 13 29 30 5 17 5 17 5 17 12 29 30 12 29 30 12 29 30 7 10 7 10 7 10 4 17 4 17 4 17 18 19 18 19 23 24 25 23 24 25 4 15 4 15 4 27 33 4 27 33 4 27 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 6 9 6 9 6 9 8 42 43 8 42 43 8 42 43 44 45 46 44 45 46 44 45 46 -16.0419 -45.6844 -164.6678 71.617 -45.7361 71.7718 -169.9936 164.8351 -80.4831 38.0544 -177.8601 -0.2798 1.1761 126.5713 -116.2873 72.2222 -167.9732 -50.3898 -11.8802 -137.5093 102.5361 167.0132 41.3841 -78.5705 -113.7136 6.9641 134.9888 67.3021 -172.0202 -43.9955 -0.298 179.5212 178.526 -1.6548 67.332 -43.8359 -172.3847 -115.7117 133.1204 4.5716 179.1442 -1.9847 2.2425 -178.8865 128.8451 12.0088 -111.1897 -108.1158 135.0479 11.8493 14.2028 -102.6335 134.168 87.0162 -38.5721 -151.9875 -31.667 -157.2553 89.3294 -153.4431 80.9686 -32.4467 -120.7638 1.79 117.1193 -8.3774 114.1763 -130.4943 120.8457 -116.6005 -1.2712 -47.0478 132.5828 -164.6717 14.9589 72.6966 -107.6729 121.9378 2.109 -115.1598 1.2273 -118.6016 124.1296 -123.5232 116.6479 -0.6209 107.4161 -71.4079 -135.4197 45.7562 -12.2454 168.9305 -153.4812 29.2441 -28.3715 154.3537 85.497 -91.7778 -19.4032 158.2098 161.0175 -21.3695 179.2649 -64.6869 58.3435 1.423 117.4713 -119.4983 -178.7725 -1.3978 -0.8011 176.5736 -1.5121 -118.3956 108.9315 -118.7557 124.3608 -8.3121 117.3011 0.4175 -132.2553 66.2949 -174.3797 -52.3397 177.0688 -63.6058 58.4342 -57.0038 62.3216 -175.6384 57.8506 -179.7185 -60.0083 -55.2443 67.1866 -173.1033 -178.6999 -56.269 63.4411 108.3014 -71.519 -134.5803 45.5993 -5.5654 174.6141 -177.0969 68.2643 -54.9777 60.675 -53.9638 -177.2058 -66.9102 178.451 55.209 -62.7819 56.3996 176.5665 54.7086 173.8901 -65.943 -172.6625 -53.481 66.6859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 22155 NPrTT= 111310 LenC2= 19130 LenP2D= 58783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.28D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00157 0.00258 0.00350 0.00404 0.00456 0.00519 0.00720 0.00879 0.01056 0.01173 0.01219 0.01323 0.01461 0.01562 0.01789 0.02193 0.02485 0.02575 0.02826 0.03098 0.03585 0.03740 0.04104 0.04142 0.04214 0.04251 0.04702 0.04834 0.05141 0.05263 0.05414 0.05476 0.05492 0.05649 0.05685 0.05747 0.05814 0.05865 0.05916 0.05991 0.06127 0.06666 0.06989 0.07138 0.07301 0.07508 0.08112 0.08306 0.08724 0.08989 0.09647 0.10286 0.10902 0.11111 0.11378 0.11596 0.11998 0.13429 0.13979 0.15345 0.15470 0.15633 0.15939 0.15974 0.15996 0.16001 0.16009 0.16018 0.16103 0.16129 0.16286 0.16475 0.16638 0.16820 0.17710 0.19063 0.19647 0.21146 0.21854 0.22540 0.22984 0.23131 0.23535 0.24059 0.24492 0.24842 0.25062 0.25510 0.26135 0.26712 0.26822 0.27606 0.28035 0.28746 0.29188 0.29319 0.29630 0.30338 0.30606 0.30955 0.31376 0.31520 0.31795 0.32135 0.32328 0.32465 0.32568 0.32686 0.32863 0.33287 0.33569 0.33725 0.33743 0.33838 0.34000 0.34140 0.34243 0.34263 0.34356 0.34426 0.35985 0.38683 0.39958 0.41830 0.42371 0.43873 0.44440 0.45984 0.48307 0.49004 0.50769 0.85581 0.97839 1.00492 RFO step: Lambda=-1.19483656D-08. 1 2 0.00049254 0.00000011 0.00000049 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 4.34814 3.71069 3.74718 2.76444 1.88217 2.60052 2.92004 2.41861 2.40288 2.37644 2.75061 1.88384 2.82065 2.76685 2.60658 2.72378 2.62778 1.93497 2.95027 2.92242 2.09203 2.95869 2.95698 2.89894 2.91270 2.08665 2.08169 2.82821 2.08028 2.09206 2.71663 2.90123 2.61016 2.97936 2.92416 2.93554 2.91830 2.92199 2.87450 2.09336 2.08470 2.09064 2.08829 2.08867 2.08887 2.08479 2.08379 2.09224 2.08224 2.08498 2.08853 1.68653 1.64658 1.86045 1.84759 1.85944 1.96978 2.22939 2.08196 2.11505 2.09300 2.06999 1.78906 1.97538 1.90984 1.99815 1.88090 1.90524 1.87489 1.95064 1.87772 1.83227 2.02332 1.90622 1.95457 1.86614 1.82931 1.85360 1.93131 2.03014 1.84253 1.86882 1.97022 1.94118 1.93262 1.90732 1.91170 1.93424 1.87428 1.94620 1.90958 1.88614 2.03453 2.19051 2.05796 2.24726 2.09950 1.92049 1.74529 1.97091 1.90728 1.93233 1.98051 1.92249 2.09697 1.99160 2.19204 1.94861 1.81521 1.82863 1.94323 1.97802 1.94030 2.19642 2.12362 1.96305 2.17304 2.17556 1.93456 1.83541 1.88205 1.80313 2.08148 1.90168 1.93676 1.91883 1.93284 1.94640 1.88821 1.88254 1.89332 1.95105 1.93809 1.90404 1.89210 1.88651 1.89042 1.93932 1.85753 1.95098 1.91415 1.89463 1.90680 1.94876 1.92576 1.91497 1.89538 1.89261 1.88490 -0.14685 -0.90974 -2.93326 1.18498 -0.91290 1.18435 -3.06049 2.86420 -1.41803 0.67444 3.05044 -0.16392 0.34174 2.58017 -1.65151 1.22037 -2.97981 -0.89920 -0.38806 -2.54939 1.60481 2.82351 0.66218 -1.46680 -1.90598 0.12513 2.34315 1.17217 -3.07991 -0.86189 0.00954 -3.11750 -3.05811 0.09803 1.24154 -0.77881 -2.98161 -1.78967 2.47317 0.27036 -3.11428 0.01956 -0.08165 3.05218 2.56310 0.48450 -1.62030 -1.57401 2.63058 0.52578 0.54913 -1.52946 2.64892 1.25850 -0.89604 -2.95253 -0.78338 -2.93792 1.28878 -2.89313 1.23551 -0.82098 -2.45372 -0.38378 1.71594 -0.42667 1.64326 -2.54020 1.75382 -2.45943 -0.35971 -0.98363 2.13837 -3.08189 0.04011 1.13682 -2.02437 2.28546 0.26443 -1.85992 0.19572 -1.82531 2.33352 -1.96172 2.30043 0.17608 1.80971 -1.32411 -2.36332 0.78605 -0.24662 2.90274 -2.66428 0.55902 -0.51680 2.70650 1.56876 -1.49113 -0.13398 2.79666 3.02915 -0.32340 -3.04361 -0.98971 1.15649 0.29165 2.34554 -1.79144 -3.05848 0.00572 -0.09158 2.97262 -0.36917 -2.48157 1.55420 -2.45151 1.71927 -0.52814 1.65952 -0.45287 -2.70029 1.12955 -3.06795 -0.95770 3.07017 -1.12733 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-0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00007 0.00000 -0.00001 0.00002 -0.00001 0.00006 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00008 0.00000 0.00005 -0.00004 0.00001 -0.00004 0.00002 0.00004 0.00002 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00005 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00002 0.00002 -0.00005 -0.00002 -0.00004 0.00004 -0.00012 -0.00008 -0.00018 0.00011 0.00001 0.00001 -0.00008 0.00000 0.00003 0.00003 0.00000 0.00025 0.00022 0.00025 0.00027 0.00024 0.00027 0.00003 0.00002 0.00004 0.00001 -0.00001 0.00002 -0.00008 -0.00003 -0.00006 0.00000 0.00008 0.00011 0.00001 -0.00039 -0.00037 -0.00046 -0.00018 -0.00011 0.00028 0.00036 -0.00043 -0.00043 -0.00037 -0.00049 -0.00049 -0.00043 -0.00048 -0.00048 -0.00042 0.00021 0.00016 0.00023 0.00018 0.00013 0.00020 0.00020 0.00015 0.00022 0.00040 0.00045 0.00041 0.00043 0.00048 0.00044 0.00044 0.00048 0.00044 0.00039 0.00046 0.00034 0.00040 0.00034 0.00040 -0.00033 -0.00035 -0.00033 -0.00027 -0.00029 -0.00027 -0.00026 -0.00028 -0.00026 0.00015 0.00008 0.00010 0.00002 0.00009 0.00001 0.00001 0.00012 0.00000 0.00012 -0.00006 0.00005 -0.00009 -0.00005 -0.00016 -0.00012 0.00006 0.00003 0.00008 0.00002 -0.00001 0.00005 -0.00006 -0.00016 -0.00002 -0.00012 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00003 0.00005 0.00008 0.00008 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00013 -0.00015 -0.00015 -0.00014 -0.00009 -0.00009 -0.00008 0.00007 0.00002 0.00000 -0.00006 0.00005 0.00000 -0.00009 -0.00005 -0.00008 0.00001 0.00005 0.00002 -0.00006 -0.00003 -0.00005 0.00062 0.00061 0.00066 0.00057 0.00056 0.00061 0.00055 0.00054 0.00059 4.34811 3.71075 3.74719 2.76446 1.88217 2.60046 2.92007 2.41865 2.40288 2.37644 2.75063 1.88383 2.82068 2.76686 2.60659 2.72379 2.62777 1.93497 2.95032 2.92242 2.09201 2.95873 2.95690 2.89891 2.91266 2.08663 2.08170 2.82819 2.08028 2.09206 2.71662 2.90121 2.61016 2.97932 2.92423 2.93550 2.91822 2.92195 2.87449 2.09335 2.08470 2.09063 2.08829 2.08868 2.08887 2.08480 2.08378 2.09224 2.08225 2.08497 2.08853 1.68652 1.64660 1.86042 1.84758 1.85942 1.96984 2.22931 2.08199 2.11507 2.09300 2.07001 1.78912 1.97529 1.90988 1.99819 1.88086 1.90525 1.87491 1.95061 1.87774 1.83230 2.02334 1.90614 1.95452 1.86615 1.82934 1.85358 1.93129 2.03019 1.84264 1.86878 1.97019 1.94118 1.93257 1.90732 1.91174 1.93419 1.87433 1.94625 1.90956 1.88608 2.03453 2.19048 2.05799 2.24728 2.09948 1.92049 1.74528 1.97091 1.90735 1.93231 1.98047 1.92249 2.09698 1.99160 2.19202 1.94854 1.81522 1.82862 1.94325 1.97801 1.94036 2.19638 2.12365 1.96306 2.17303 2.17556 1.93457 1.83540 1.88206 1.80316 2.08140 1.90168 1.93681 1.91879 1.93285 1.94636 1.88823 1.88258 1.89334 1.95108 1.93810 1.90402 1.89207 1.88650 1.89042 1.93934 1.85749 1.95097 1.91416 1.89464 1.90680 1.94870 1.92580 1.91498 1.89538 1.89260 1.88492 -0.14680 -0.90976 -2.93324 1.18492 -0.91292 1.18431 -3.06045 2.86408 -1.41811 0.67427 3.05055 -0.16392 0.34175 2.58009 -1.65151 1.22040 -2.97979 -0.89920 -0.38781 -2.54917 1.60506 2.82378 0.66242 -1.46653 -1.90595 0.12514 2.34319 1.17218 -3.07992 -0.86187 0.00946 -3.11753 -3.05817 0.09803 1.24162 -0.77870 -2.98160 -1.79006 2.47281 0.26990 -3.11446 0.01945 -0.08137 3.05254 2.56267 0.48408 -1.62067 -1.57450 2.63009 0.52535 0.54865 -1.52994 2.64850 1.25871 -0.89588 -2.95230 -0.78320 -2.93779 1.28898 -2.89294 1.23565 -0.82076 -2.45332 -0.38334 1.71635 -0.42624 1.64374 -2.53976 1.75425 -2.45895 -0.35927 -0.98323 2.13883 -3.08155 0.04051 1.13715 -2.02397 2.28514 0.26408 -1.86025 0.19544 -1.82561 2.33325 -1.96198 2.30015 0.17582 1.80986 -1.32403 -2.36322 0.78607 -0.24654 2.90275 -2.66426 0.55915 -0.51679 2.70662 1.56870 -1.49108 -0.13407 2.79661 3.02899 -0.32352 -3.04355 -0.98968 1.15657 0.29167 2.34554 -1.79139 -3.05853 0.00556 -0.09159 2.97250 -0.36919 -2.48155 1.55422 -2.45152 1.71931 -0.52811 1.65957 -0.45279 -2.70021 1.12950 -3.06800 -0.95774 3.07011 -1.12739 0.98286 -1.00831 1.07737 -3.09555 0.99930 3.11483 -1.08611 -0.93166 1.18386 -3.01707 -3.10907 -0.99354 1.08871 1.76195 -1.39356 -2.42043 0.70725 -0.19695 2.93074 -2.91345 1.32095 -0.76121 1.24136 -0.80742 -2.88958 -0.96307 -3.01186 1.18917 -1.11036 0.99924 3.07405 0.97840 3.08800 -1.12037 -3.07352 -0.96392 1.11089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.002353 0.000493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.275502e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 20 20 23 23 24 24 24 25 25 25 26 26 27 27 27 2 13 20 12 35 19 23 16 21 22 26 47 11 13 21 20 22 34 12 15 28 14 16 14 22 29 30 19 31 32 17 18 19 23 24 25 21 26 27 33 36 37 38 39 40 41 42 43 44 45 46 2.3009 1.9636 1.9829 1.4629 0.996 1.3761 1.5452 1.2799 1.2716 1.2576 1.4556 0.9969 1.4926 1.4642 1.3793 1.4414 1.3906 1.0239 1.5612 1.5465 1.1071 1.5657 1.5648 1.5341 1.5413 1.1042 1.1016 1.4966 1.1008 1.1071 1.4376 1.5353 1.3812 1.5766 1.5474 1.5534 1.5443 1.5463 1.5211 1.1078 1.1032 1.1063 1.1051 1.1053 1.1054 1.1032 1.1027 1.1072 1.1019 1.1033 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 1 12 19 26 11 11 13 20 20 22 9 9 9 12 12 15 3 3 3 11 11 14 1 1 1 9 9 14 12 12 12 13 13 29 11 11 11 19 19 31 5 5 12 16 16 18 17 17 17 23 23 24 4 4 15 2 2 2 10 10 21 6 6 9 7 7 10 4 4 4 18 18 27 18 18 18 36 36 37 18 18 18 39 39 40 8 8 8 20 20 42 23 23 23 44 44 45 1 2 3 4 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 20 35 23 47 13 21 21 22 34 34 12 15 28 15 28 28 11 14 16 14 16 16 9 14 22 14 22 22 13 29 30 29 30 30 19 31 32 31 32 32 12 17 17 18 19 19 23 24 25 24 25 25 15 17 17 10 21 26 21 26 26 9 20 20 10 13 13 18 27 33 27 33 33 36 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 96.6308 94.3418 106.5957 105.8588 106.5381 112.8601 127.7349 119.2877 121.1833 119.9199 118.6019 102.5057 113.1812 109.4259 114.4858 107.7674 109.1625 107.4232 111.7633 107.5853 104.9812 115.9276 109.2183 111.9887 106.9218 104.8118 106.2036 110.656 116.3187 105.5694 107.0752 112.8855 111.2212 110.731 109.2811 109.5324 110.8239 107.3883 111.5092 109.4111 108.0681 116.5699 125.5072 117.9122 128.7587 120.2925 110.0358 99.9976 112.9247 109.2788 110.7146 113.4747 110.1504 120.1474 114.1105 125.5948 111.647 104.0039 104.7728 111.339 113.332 111.1708 125.8454 121.6746 112.4747 124.5062 124.6501 110.8421 105.161 107.8334 103.3119 119.26 108.9581 110.968 109.9411 110.7435 111.5206 108.1863 107.8614 108.4792 111.7867 111.0444 109.0935 108.4092 108.089 108.3129 111.1146 106.4288 111.7828 109.6726 108.5541 109.2514 111.6555 110.3381 109.7199 108.597 108.4384 107.9969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 13 2 2 2 1 1 1 35 35 35 23 23 19 19 19 47 47 47 13 13 13 21 21 21 11 11 11 21 21 21 11 11 13 13 22 22 22 34 34 34 20 20 34 34 9 9 9 15 15 15 28 28 28 9 9 9 12 12 12 28 28 28 3 3 3 11 11 11 16 16 16 3 3 11 11 14 14 1 1 1 9 9 9 22 22 22 1 1 9 9 14 14 11 11 31 31 32 32 5 5 12 12 16 16 16 19 19 19 16 16 18 18 17 17 17 24 24 24 25 25 25 17 17 17 23 23 23 25 25 25 17 17 17 23 23 23 24 24 24 2 2 10 10 26 26 2 2 2 10 10 10 21 21 21 4 4 4 18 18 18 33 33 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 2 13 13 13 20 20 20 12 12 12 19 19 23 23 23 26 26 26 11 11 11 11 11 11 13 13 13 13 13 13 21 21 21 21 20 20 20 20 20 20 22 22 22 22 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 20 9 14 22 10 21 26 11 14 16 15 17 18 27 33 20 42 43 12 15 28 12 15 28 1 14 22 1 14 22 6 20 6 20 2 21 26 2 21 26 7 13 7 13 3 14 16 3 14 16 3 14 16 19 31 32 19 31 32 19 31 32 13 29 30 13 29 30 13 29 30 5 17 5 17 5 17 12 29 30 12 29 30 12 29 30 7 10 7 10 7 10 4 17 4 17 4 17 18 19 18 19 23 24 25 23 24 25 4 15 4 15 4 27 33 4 27 33 4 27 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 6 9 6 9 6 9 8 42 43 8 42 43 8 42 43 44 45 46 44 45 46 44 45 -8.414 -52.1245 -168.0634 67.8941 -52.3053 67.8582 -175.3529 164.1066 -81.2472 38.6428 174.7774 -9.3922 19.5801 147.8327 -94.6247 69.9222 -170.7308 -51.5206 -22.2345 -146.0694 91.9489 161.775 37.94 -84.0416 -109.2045 7.1693 134.2525 67.1604 -176.4658 -49.3825 0.5467 -178.6196 -175.2169 5.6168 71.1349 -44.6223 -170.8339 -102.5405 141.7023 15.4907 -178.435 1.1205 -4.6783 174.8773 146.8547 27.76 -92.8361 -90.1844 150.7209 30.1248 31.4629 -87.6318 151.7721 72.1068 -51.3396 -169.1675 -44.8843 -168.3306 73.8414 -165.7643 70.7894 -47.0386 -140.5877 -21.9891 98.3161 -24.4465 94.1521 -145.5427 100.4862 -140.9151 -20.61 -56.3576 122.5195 -176.5792 2.2979 65.1349 -115.988 130.9475 15.1509 -106.5654 11.2138 -104.5827 133.701 -112.3984 131.805 10.0887 103.6888 -75.866 -135.408 45.0372 -14.1305 166.3147 -152.6517 32.0296 -29.6102 155.0712 89.8831 -85.4356 -7.6762 160.2366 173.5575 -18.5297 -174.3857 -56.7065 66.2621 16.7104 134.3897 -102.6418 -175.2377 0.3277 -5.2469 170.3185 -21.152 -142.1834 89.0491 -140.4614 98.5072 -30.2603 95.0837 -25.9477 -154.7151 64.7183 -175.7808 -54.8719 175.9078 -64.5913 56.3176 -57.7642 61.7367 -177.3544 57.2636 178.4741 -62.2218 -53.3718 67.8386 -172.8573 -178.1313 -56.9208 62.3833 100.9482 -79.8459 -138.6805 40.5255 -11.2869 167.919 -166.9232 75.6879 -43.6097 71.1243 -46.2646 -165.5622 -55.1765 -172.5654 68.1369 -63.6542 57.2174 176.0924 56.0256 176.8972 -64.2278 -176.1312 -55.2597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.122273 3.973213 6.186984 5.944265 4.445271 5.507428 5.721009 2.398667 4.569890 5.844577 1.784945 1.794476 0.000000 8.517349 9.300805 5.105114 3.166076 3.820353 6.820048 7.019292 7.939582 6.053238 7.526928 5.168438 4.792992 6.641592 6.078889 4.273383 3.554715 2.765576 2.215688 3.177683 7.831620 6.748564 6.940509 2.844369 3.518165 1.105279 8.627698 3.025308 5.945697 6.862184 6.096283 5.034800 4.110825 3.901640 8.049591 4.959574 3.795095 3.818099 4.387039 0.000000 9.242055 9.987089 6.325631 4.004015 4.296855 7.737143 7.051481 8.277032 6.918991 7.804110 6.329519 5.796630 7.294183 6.796906 5.580711 4.316824 3.491635 2.206400 4.226799 8.364761 7.542328 7.231444 2.945867 2.775969 1.105383 9.073541 2.865642 7.248310 7.693741 6.552695 6.290783 5.660854 3.764342 8.126261 6.047408 3.077584 2.587536 3.813001 1.793091 0.000000 8.154368 9.247027 4.840490 4.201038 2.705217 7.380837 6.228526 8.308979 6.098626 7.274196 5.363770 4.504100 6.286060 5.494478 4.951554 3.019014 2.764222 2.179776 3.823503 7.865261 6.998009 6.443107 3.554358 2.789740 1.103226 8.839144 4.096326 6.200407 6.275869 5.214071 5.880322 4.944416 4.346167 7.742023 4.411488 2.554582 3.184350 3.790858 1.787726 1.790340 0.000000 4.910766 3.105078 8.127884 6.700001 8.196429 3.896262 4.907620 2.059726 4.579999 2.668611 5.997620 6.810102 4.749668 6.260626 6.405291 7.247346 6.898279 7.555572 6.489311 2.180554 3.499126 4.045115 7.087383 7.451825 9.078859 1.102694 8.276353 6.489705 6.872024 6.617668 5.966614 7.475026 6.253693 2.427174 8.767531 7.971246 8.115238 6.457757 9.395302 9.686106 9.472122 0.000000 4.805527 2.764728 7.689575 6.335726 8.302869 2.778690 5.738886 2.130851 4.151821 3.412030 5.386820 6.529757 4.755829 6.240606 5.677756 7.198461 6.827473 7.683510 6.112866 2.169378 2.843066 4.618053 7.096082 7.936342 9.112459 1.107167 8.236187 5.660090 6.731168 6.866505 5.022092 6.649800 6.447130 3.669720 8.475059 8.496062 8.676318 7.083974 9.218445 9.818744 9.555834 1.801895 0.000000 9.490079 9.718171 6.929579 2.764071 5.755848 6.764661 7.836149 7.329804 6.763315 7.810489 6.190215 6.303107 7.599478 7.491602 4.948151 5.189126 3.897693 2.940641 3.734394 7.984600 6.996323 7.633145 2.182876 4.064961 2.733992 8.358916 1.101872 7.038169 8.405362 7.583720 5.253161 5.029106 3.103911 8.155584 7.007895 4.856724 3.954176 4.673516 2.422699 2.594030 3.820571 9.107066 8.930924 0.000000 9.392781 9.207902 7.701583 2.690740 6.647045 6.162598 7.728282 6.200620 6.651440 7.274557 6.413361 6.820997 7.580361 7.828675 5.156715 5.879021 4.449032 3.600073 4.000918 7.352480 6.534772 7.413372 2.167424 4.443202 4.069222 7.413378 1.103322 7.300402 8.808221 7.977844 5.138453 5.520145 2.493030 7.482636 7.938845 5.457889 4.290377 4.665390 3.971147 3.960048 5.161031 8.106758 7.974620 1.790769 0.000000 9.661276 9.777762 7.745357 3.450177 6.075704 7.142598 7.435035 7.024922 7.098345 7.501600 6.861639 6.870546 7.739714 7.776524 5.831568 5.619519 4.303864 2.971565 4.423503 7.902919 7.223132 7.412795 2.160966 3.413496 3.196774 8.152040 1.105200 7.849274 8.800036 7.683939 6.105293 6.189408 2.538116 7.628909 7.766782 4.357267 2.918961 3.890621 3.491964 2.708623 4.219118 8.720883 8.880543 1.790510 1.786698 0.000000 5.701229 4.343242 7.161327 4.383198 7.318239 2.143209 5.547066 0.996886 3.840719 3.505270 4.777862 5.912928 4.795830 6.061838 4.502935 6.152995 5.378371 5.947755 4.542581 2.705665 2.608179 4.556857 5.069191 6.334846 7.357323 1.984568 6.052496 5.368553 6.824922 6.594417 3.812163 5.512025 4.402910 3.743215 7.866508 7.096370 6.937837 5.584235 7.435484 7.943250 7.982544 2.869573 2.317512 6.793704 5.701243 6.704787 0.000000 0.2771368 0.1437948 0.1207957 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= 311 311 311 311 311 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 22155 NPrTT= 111310 LenC2= 19260 LenP2D= 59300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.86D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 309 309 310 312 312 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2014.48278012068 -2013.06189327646 1.420886844217 -2014.37365771271 -1.311764436247 -2014.92578094546 -0.552123232751 -2014.94057034484 -0.014789399375 -2015.07225125306 -0.131680908223 -2015.08012988367 -0.007878630608 -2015.08200121861 -0.001871334942 -2015.08239102111 -0.000389802499 -2015.08243457561 -0.000043554499 -2015.08243653458 -0.000001958972 -2015.08246005524 -0.000023520658 -2015.08246525483 -0.000005199594 -2015.08246408380 0.000001171034 -2015.08246544827 -0.000001364475 -2015.08246548912 -0.000000040855 -2015.08246549352 -0.000000004397 -2015.08246549429 -0.000000000769 -2015.08246549430 -0.000000000005 -2015.08246549438 -0.000000000085 -2015.08246549 20 2.008894752075e+03 -1.109786616456e+04 3.895415967982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 939524096 MDV= 939305955 LenX= 939305955 LenY= 939199238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.43164658e-01 -1.08449506e+00 -2.13251872e-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 16 16 8 8 8 8 8 8 7 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 0.002975882 0.074190903 0.013755967 -0.067738138 -0.031003888 0.016724730 0.004884584 0.017707152 0.027546207 -0.003558186 -0.013743068 0.002829234 0.048290654 0.073601862 -0.005366152 0.000399433 -0.072347291 0.034902549 0.037744823 0.041214801 -0.053312151 0.018127739 -0.018401835 -0.010927660 0.009194449 -0.000174243 -0.009189468 0.004531106 -0.005384752 0.008974206 -0.013487878 -0.001830696 0.005144821 -0.005216420 -0.008145392 0.002551315 0.006763644 -0.022954670 -0.007333445 0.006237022 0.014332378 -0.013093488 -0.005441566 -0.018205195 0.015139005 -0.052029452 -0.070724906 0.009938588 0.006205502 0.005758075 -0.008608337 0.000372595 -0.008549716 -0.003231047 -0.011103958 0.004720319 0.003392922 0.015040739 0.000009881 -0.008514672 0.005934031 0.063071343 -0.033306236 -0.029633073 -0.044158671 0.034443082 -0.001905714 -0.003214375 -0.003397409 -0.003329015 0.009885548 -0.004195610 0.005935806 0.010129648 0.005280467 -0.009390238 0.000086540 0.000825827 0.009210217 -0.007649593 0.000506648 0.006973614 0.000526811 -0.012372334 -0.000966901 -0.007847641 0.000616593 -0.005006414 -0.005948939 0.002373020 0.006123967 0.011131460 -0.001306755 -0.000724920 0.004046241 -0.005022482 0.005485428 0.003372643 -0.000327421 0.001749140 0.003131935 -0.001235155 0.000318766 -0.002579435 -0.003120305 0.000835464 0.003733810 0.000605186 0.005933902 -0.003573250 -0.003972816 -0.005327867 -0.003561147 -0.001426492 0.001357170 -0.002874805 0.004886888 0.005374752 -0.002821666 -0.005341916 -0.001281115 0.000336022 -0.001265826 0.001264990 0.005534070 0.007296730 -0.001284973 0.007459234 0.001049257 -0.000305809 0.002615830 0.002127276 -0.002067171 -0.002552529 -0.002009629 0.003218014 0.000798631 -0.003378219 -0.000684621 0.000852564 0.000344507 0.074190903 0.019798777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2015.13232022781 -2015.13231250585 0.000007721958 -2015.13230724662 0.000005259232 -2015.13231450356 -0.000007256940 -2015.13223388140 0.000080622165 -2015.13223764023 -0.000003758834 -2015.13223463182 0.000003008406 -2015.13223790932 -0.000003277501 -2015.13223806200 -0.000000152681 -2015.13223806399 -0.000000001983 -2015.13223806459 -0.000000000598 -2015.13223806462 -0.000000000035 -2015.13223806470 -0.000000000075 -2015.13223806 13 2.007302334688e+03 -1.107088455149e+04 3.882824023456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 939524096 MDV= 939305955 LenX= 939305955 LenY= 939199238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.83338 0.77990 -0.02174 0.06349 0.01431 1.17453 0.81380 0.71436 0.76615 0.80793 0.82398 0.87360 0.16578 0.05991 0.13320 1.17424 0.81401 0.71876 0.70647 0.85080 0.89246 0.94157 0.09515 0.15949 0.22380 1.17416 0.81414 0.71937 0.70494 0.88857 0.92797 0.90008 0.15227 0.15503 0.13700 1.17455 0.81358 0.77810 0.38829 0.84004 0.89240 0.75533 0.08339 0.12465 0.19614 1.17426 0.81377 0.73809 0.46453 0.86138 0.90376 0.87315 0.05787 0.00220 0.10934 1.17437 0.81386 0.72442 0.54078 0.86319 0.83373 0.87545 -0.03337 -0.00046 -0.01457 1.17453 0.81369 0.77991 0.36162 0.81826 0.81973 0.86106 0.04406 0.04731 -0.00561 1.17453 0.81377 0.71417 0.75822 0.80812 0.86229 0.83301 0.09414 0.13417 0.14703 1.17450 0.81411 0.78466 0.18506 0.79502 0.84263 0.85496 0.06025 0.04545 0.08401 1.17452 0.81404 0.78920 0.13833 0.77360 0.81407 0.89911 0.11619 0.07713 0.11674 1.17458 0.81383 0.74942 0.60800 0.85799 0.90327 0.74165 0.11245 0.05394 0.07617 1.17424 0.81427 0.72334 0.72276 0.92475 0.93252 0.85501 0.21784 0.23299 0.13821 1.17424 0.81424 0.72236 0.72574 0.86266 0.93780 0.90949 0.14459 0.24416 0.20761 1.17439 0.81416 0.73854 0.64214 0.82533 0.79825 0.96936 0.09442 0.09762 0.22240 1.17419 0.81433 0.72593 0.69825 0.89123 0.90665 0.93323 0.16416 0.18440 0.22517 0.50897 0.18422 0.50552 0.22267 0.50271 0.17506 0.49912 0.19298 0.50342 0.23131 0.51614 0.24104 0.48313 0.16561 0.47428 0.15369 0.50712 0.23542 0.51050 0.28254 0.50989 0.26644 0.51140 0.27119 0.51139 0.27229 0.50702 0.23232 0.51322 0.24694 0.50895 0.25270 0.50956 0.25145 0.50782 0.25150 0.50667 0.27093 0.47173 0.15014 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 S S O O O O O O N 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 0.141879 0.102500 -0.444904 -0.231434 -0.242517 -0.284577 -0.214991 -0.426641 -0.145041 -0.284795 -0.131865 0.158976 -0.333238 -0.576748 -0.573538 -0.046474 0.001645 0.222613 0.285447 -0.339450 0.359351 0.287065 -0.091303 -0.735923 -0.742892 -0.376600 -0.717545 0.306806 0.271805 0.322233 0.307900 0.265267 0.242819 0.351260 0.372031 0.257463 0.206960 0.223671 0.217408 0.216315 0.260656 0.239837 0.238356 0.238990 0.240682 0.222404 0.378138 0.00000 7.49163876e-01 -1.03494667e+00 5.99690090e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9042 -2.6306 0.1524 3.2510 -163.4013 -185.2073 -176.1574 -7.2777 1.5654 7.4417 11.5207 -10.2853 -1.2354 -7.2777 1.5654 7.4417 136.7851 -12.8838 -45.7746 40.8978 -63.1964 -48.1052 39.9552 -25.3786 10.2956 1.8705 -7587.7443 -3094.0762 -1828.7233 221.2808 -89.0364 171.8875 -216.4648 -49.1585 -269.4603 -1810.5512 -1541.6206 -912.6493 -4.6768 -76.9253 87.0095 0 -2015.1322381 7.4E-9 9.222E-6 8.5653485,-7.6468757,-0.9184728,-5.4108101,1.1638372,5.5327101 C01 [X(C17H20N2O6S2)] 0.7491639 -1.0349467 0.059969 @ -0.000009134 0.000004197 -0.000001533 -0.000001073 0.000008046 -0.000002960 0.000004386 0.000009880 -0.000000319 -0.000013064 0.000026112 0.000016376 0.000012991 0.000011946 -0.000009573 0.000008976 0.000015952 0.000002482 -0.000004330 -0.000015011 0.000003686 0.000004405 -0.000010545 -0.000000931 -0.000007480 0.000001750 -0.000003963 -0.000014268 0.000004893 -0.000000561 -0.000002525 -0.000007700 0.000012124 0.000020140 0.000016797 -0.000004826 0.000013743 0.000014158 -0.000029864 -0.000002815 -0.000009459 0.000000970 -0.000003889 0.000010899 -0.000016347 -0.000032974 -0.000012147 0.000004995 0.000005056 -0.000002648 -0.000000980 0.000009265 0.000002338 0.000020934 0.000004950 -0.000024405 0.000000081 0.000018255 -0.000021805 0.000007964 -0.000016255 -0.000007346 -0.000004400 0.000001852 0.000009526 -0.000001479 0.000001069 -0.000002814 0.000001070 0.000001364 0.000001531 -0.000023700 -0.000009911 -0.000015686 -0.000009407 -0.000004501 0.000017330 0.000008644 -0.000005676 0.000000893 -0.000001747 0.000005651 0.000007859 -0.000007404 0.000002409 -0.000002795 -0.000006253 0.000005861 -0.000003924 -0.000010535 -0.000003136 0.000006134 0.000005588 -0.000000240 -0.000000620 0.000003341 -0.000000268 -0.000000747 0.000005805 0.000006960 -0.000006997 0.000000437 -0.000002241 0.000004235 -0.000004387 0.000002134 -0.000006247 0.000002034 -0.000000092 -0.000006530 0.000003070 0.000000789 -0.000008215 0.000003784 0.000003021 -0.000000447 0.000004211 0.000002078 -0.000003985 0.000003911 -0.000000623 0.000000686 -0.000002156 0.000004303 -0.000004954 0.000002626 0.000000661 0.000001291 0.000001490 -0.000001319 -0.000001755 0.000012376 -0.000000585 -0.000001390 0.000005039 0.000002945 -0.000000683 0.000007919 -0.000006865 0.000002400 0.000002368 392.32169999999974 AuxInfo=1/0/N:27,24,25,15,14,26,23,19,11,17,16,22,21,18,12,20,13,10,9,8,5,7,6,3,4,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:47SSOOO1O1O1ONNCCCCCC3C3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s9;s3s11;s1s9;s12s13;s11;s5s12;s16;s17;s4s15s17;s2s10;s6s9s20;s7s10s13;s4s18;s18;s18;s8s20;s23;s11;s14;s14;s15;s15;s23;s10;s3;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000189682 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H20N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.32169999999974 0 1 AuxInfo=1/0/N:27,24,25,15,14,26,23,19,11,17,16,22,21,18,12,20,13,10,9,8,5,7,6,3,4,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:47SSOOO1O1O1ONNCCCCCC3C3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s9;s3s11;s1s9;s12s13;s11;s5s12;s16;s17;s4s15s17;s2s10;s6s9s20;s7s10s13;s4s18;s18;s18;s8s20;s23;s11;s14;s14;s15;s15;s23;s10;s3;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31326.inp" -scrdir="/scratch/" chk=000189682-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 000189682 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 32 32 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000369 0.000092 0.069304 0.024877 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.221091e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3165.6259099900 326 752 326 108 108 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 47 47 47 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 0 392.32169999999974 AuxInfo=1/0/N:27,24,25,15,14,26,23,19,11,17,16,22,21,18,12,20,13,10,9,8,5,7,6,3,4,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:47SSOOO1O1O1ONNCCCCCC3C3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s9;s3s11;s1s9;s12s13;s11;s5s12;s16;s17;s4s15s17;s2s10;s6s9s20;s7s10s13;s4s18;s18;s18;s8s20;s23;s11;s14;s14;s15;s15;s23;s10;s3;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300935 0.000000 4.769905 6.380111 0.000000 6.957708 7.026932 5.175326 0.000000 5.811855 7.313048 2.852830 4.708045 0.000000 4.476660 3.592982 5.474793 4.027574 6.341009 0.000000 3.634814 4.538061 5.305332 5.909135 4.321621 5.310242 0.000000 5.618918 4.150764 7.577946 5.009450 7.531621 2.843258 5.195561 0.000000 2.855256 3.312313 3.587663 4.140605 4.399043 2.360849 3.557301 4.131095 0.000000 3.244938 2.849234 5.906504 5.432014 5.681490 3.555841 2.344441 3.067553 2.750491 0.000000 3.818194 4.624797 2.438259 3.733281 3.800283 3.041171 4.519483 5.268710 1.492626 4.173520 0.000000 3.987156 5.388677 1.462877 4.274154 2.424490 4.440991 4.023781 6.248493 2.382125 4.525184 1.561215 0.000000 1.963615 3.192728 3.671694 5.179108 4.140771 3.658311 2.482194 4.814010 1.464152 2.415478 2.463672 2.468595 0.000000 2.821816 4.593610 2.507941 5.374136 3.018146 4.757320 2.970680 6.172175 2.398040 3.798676 2.480416 1.565673 1.534050 0.000000 5.240289 5.630918 3.303365 2.490454 4.217899 2.980612 5.448911 5.189740 2.537087 4.905941 1.546476 2.613493 3.762157 3.844167 0.000000 5.176771 6.419276 2.443703 3.653368 1.279872 5.101609 4.024672 6.449254 3.302194 4.878779 2.649938 1.564769 3.372577 2.551999 2.977589 0.000000 5.852025 6.624216 3.555824 2.313973 2.417017 4.642650 4.425119 5.748484 3.450041 4.827837 2.923893 2.573164 3.927656 3.609004 2.560101 1.437578 0.000000 7.162673 7.790853 4.954149 2.479454 3.149460 5.687101 5.104693 6.246883 4.796939 5.631726 4.428490 4.054572 5.201235 4.940896 3.839430 2.680875 1.535264 0.000000 5.857452 6.265700 3.831285 1.376135 3.623194 3.663207 5.065844 5.110572 3.102112 4.823264 2.485786 2.902687 4.062149 4.077551 1.496626 2.444914 1.381235 2.391210 0.000000 3.149145 1.982921 5.970695 5.372852 6.331553 2.462496 3.642478 2.476101 2.432288 1.441362 3.887235 4.699427 2.693385 4.206543 4.534916 5.335232 5.196474 6.161903 4.812625 0.000000 3.364932 2.792645 4.898177 4.264991 5.602638 1.271550 4.118722 2.931265 1.379345 2.466235 2.578873 3.718391 2.454031 3.707355 3.072651 4.451422 4.243219 5.382071 3.605963 1.544295 0.000000 2.789076 3.429690 4.914676 5.379406 4.539323 4.136215 1.257561 4.290317 2.472168 1.390563 3.665595 3.567723 1.541334 2.612598 4.639727 3.909824 4.198571 5.116776 4.509732 2.467136 2.909438 0.000000 7.580973 7.754286 5.849138 1.545219 4.565925 5.147221 5.752349 5.466753 4.952816 5.664522 4.726078 4.860049 5.676108 5.781287 3.770731 3.803984 2.383938 1.576609 2.333156 5.960115 5.148685 5.528804 0.000000 7.261831 7.928613 5.722249 3.746983 3.390991 6.381072 4.504100 6.394758 5.296456 5.424677 5.268272 4.684293 5.340139 5.133603 5.009177 3.280734 2.569480 1.547400 3.622283 6.276843 5.856413 4.856422 2.570215 0.000000 8.288601 9.119317 5.230230 3.374726 3.367087 6.918976 6.367446 7.732812 5.967101 7.096372 5.286623 4.728045 6.361744 5.804723 4.602772 3.282504 2.518927 1.553423 3.320258 7.592373 6.685663 6.455317 2.617254 2.542380 0.000000 4.565866 2.808291 7.356645 5.840465 7.620065 2.804447 4.836920 1.455559 3.770251 2.496761 5.109631 6.077197 4.226005 5.721320 5.422823 6.573875 6.174514 6.928399 5.618398 1.546252 2.549607 3.802621 6.405211 7.031064 8.411777 0.000000 9.075810 9.153109 7.063322 2.478137 5.753876 6.302423 7.222631 6.500467 6.388191 7.093168 6.055201 6.226361 7.183949 7.250823 4.899451 5.117768 3.729302 2.672799 3.576679 7.326227 6.491510 7.032467 1.521117 3.556164 3.004637 7.598188 0.000000 3.805004 4.675211 2.451770 4.613791 4.541234 3.377749 5.302324 5.905621 2.133695 4.862343 1.107056 2.172048 2.984806 2.928233 2.177408 3.518406 3.942061 5.455090 3.428075 4.367701 3.059493 4.390678 5.733090 6.343814 6.179748 5.576895 6.989977 0.000000 2.670604 4.751478 2.493299 6.275998 3.699933 5.325910 3.788085 6.954698 3.041632 4.550815 2.979802 2.164686 2.190633 1.104208 4.458270 3.391523 4.556310 5.934598 4.938274 4.802764 4.315969 3.422488 6.792741 6.179759 6.669934 6.341897 8.236462 3.027273 0.000000 3.452805 5.243068 3.115811 5.726822 2.645810 5.559479 2.493461 6.592120 3.237386 3.996348 3.402537 2.237471 2.182470 1.101583 4.590766 2.588787 3.716299 4.813445 4.500576 4.733259 4.455963 2.639274 5.845188 4.708482 5.643091 6.211005 7.304190 3.976532 1.798906 0.000000 5.446762 5.392902 4.269680 2.657265 5.263165 2.248940 5.916411 4.623195 2.748637 4.925638 2.194045 3.552805 4.166185 4.579647 1.100836 3.998825 3.421891 4.532502 2.158673 4.280691 2.773044 4.961530 4.101010 5.670713 5.399170 4.914334 5.116648 2.596093 5.161361 5.386949 0.000000 5.942669 6.504596 3.132197 3.005455 4.402224 3.902837 6.335364 6.249491 3.452830 5.961125 2.154176 2.944811 4.575786 4.373868 1.107070 3.306491 3.047286 4.255657 2.137006 5.574166 4.082883 5.589798 4.293125 5.574995 4.660069 6.473729 5.218253 2.392618 4.823674 5.129244 1.787008 0.000000 7.308125 7.269022 6.315058 2.098355 4.988822 4.866917 5.271834 4.656613 4.809723 5.001483 4.922878 5.140891 5.456522 5.806597 4.147804 4.197726 2.860831 2.201732 2.807304 5.372936 4.804910 5.052542 1.107759 2.596610 3.515233 5.671387 2.178737 5.972731 6.868362 5.830203 4.326953 4.881390 0.000000 4.080304 3.477984 6.829079 5.947800 6.309838 4.293284 2.597975 3.068503 3.744884 1.023942 5.137745 5.421120 3.370975 4.664704 5.755642 5.593290 5.438910 6.020336 5.503493 2.144360 3.343766 2.084558 5.982530 5.601770 7.528374 2.636585 7.339891 5.869512 5.439610 4.694894 5.739246 6.832418 5.176749 0.000000 5.361422 7.113118 0.995999 5.570469 2.350921 6.311748 5.441761 8.231066 4.327343 6.396317 3.281819 1.991062 4.205447 2.832306 4.029106 2.416787 3.691503 4.911992 4.265068 6.645716 5.670959 5.276847 6.022801 5.559242 4.991669 8.055740 7.188438 3.432148 2.837740 3.100632 5.065290 3.829566 6.539732 7.254364 0.000000 7.176119 8.139196 5.434816 4.539675 2.783107 6.939725 4.349324 7.122052 5.512463 5.705917 5.415691 4.527479 5.316801 4.848211 5.393030 3.078251 2.860269 2.185370 4.139307 6.661628 6.273646 4.895153 3.529567 1.103177 2.763038 7.587147 4.508156 6.436088 5.821045 4.245517 6.190450 5.874747 3.651509 5.926315 5.104899 0.000000 8.314871 8.872533 6.758666 4.284803 4.354787 7.211585 5.407650 6.971006 6.322806 6.275429 6.301762 5.767758 6.404264 6.236556 5.901682 4.331834 3.524972 2.197966 4.446613 7.141893 6.774884 5.819287 2.858385 1.106318 2.809050 7.747389 3.398805 7.379565 7.280979 5.777924 6.494261 6.427687 2.854278 6.328721 6.556450 1.789628 0.000000 6.645076 7.131756 5.883731 3.831820 3.790152 5.826801 3.718174 5.519715 4.810572 4.493393 5.087588 4.654900 4.782916 4.854830 4.971829 3.491008 2.808909 2.206857 3.685011 5.432029 5.221226 4.060114 2.802206 1.105078 3.516901 6.122273 3.973213 6.186984 5.944265 4.445272 5.507428 5.721009 2.398667 4.569889 5.844577 1.784945 1.794476 0.000000 8.517349 9.300804 5.105114 3.166077 3.820353 6.820048 7.019292 7.939582 6.053238 7.526928 5.168438 4.792992 6.641592 6.078890 4.273383 3.554716 2.765575 2.215688 3.177683 7.831620 6.748564 6.940509 2.844369 3.518165 1.105280 8.627698 3.025308 5.945697 6.862184 6.096284 5.034800 4.110825 3.901640 8.049590 4.959573 3.795095 3.818099 4.387039 0.000000 9.242055 9.987088 6.325631 4.004016 4.296855 7.737144 7.051481 8.277033 6.918992 7.804110 6.329519 5.796630 7.294183 6.796906 5.580711 4.316825 3.491635 2.206401 4.226799 8.364762 7.542329 7.231444 2.945868 2.775970 1.105383 9.073542 2.865642 7.248311 7.693742 6.552695 6.290784 5.660854 3.764342 8.126261 6.047408 3.077584 2.587536 3.813001 1.793092 0.000000 8.154368 9.247028 4.840490 4.201039 2.705217 7.380838 6.228526 8.308980 6.098627 7.274197 5.363770 4.504101 6.286060 5.494479 4.951555 3.019014 2.764223 2.179776 3.823503 7.865262 6.998010 6.443107 3.554359 2.789741 1.103226 8.839145 4.096327 6.200407 6.275869 5.214072 5.880323 4.944416 4.346167 7.742023 4.411488 2.554583 3.184349 3.790858 1.787727 1.790341 0.000000 4.910766 3.105078 8.127884 6.700001 8.196430 3.896262 4.907620 2.059726 4.579999 2.668610 5.997621 6.810102 4.749668 6.260626 6.405292 7.247346 6.898279 7.555572 6.489310 2.180554 3.499127 4.045115 7.087383 7.451825 9.078858 1.102694 8.276353 6.489706 6.872024 6.617668 5.966614 7.475027 6.253693 2.427174 8.767531 7.971246 8.115239 6.457756 9.395302 9.686106 9.472123 0.000000 4.805526 2.764728 7.689575 6.335725 8.302869 2.778689 5.738886 2.130850 4.151821 3.412029 5.386821 6.529757 4.755828 6.240606 5.677756 7.198462 6.827473 7.683510 6.112865 2.169378 2.843066 4.618053 7.096081 7.936342 9.112459 1.107166 8.236187 5.660090 6.731168 6.866505 5.022092 6.649801 6.447129 3.669719 8.475059 8.496061 8.676318 7.083974 9.218445 9.818744 9.555834 1.801895 0.000000 9.490080 9.718171 6.929579 2.764072 5.755849 6.764662 7.836149 7.329804 6.763315 7.810489 6.190215 6.303107 7.599478 7.491603 4.948151 5.189126 3.897693 2.940642 3.734394 7.984600 6.996323 7.633146 2.182877 4.064962 2.733993 8.358916 1.101872 7.038169 8.405362 7.583721 5.253161 5.029106 3.103911 8.155583 7.007895 4.856724 3.954177 4.673516 2.422699 2.594030 3.820572 9.107066 8.930924 0.000000 9.392781 9.207901 7.701583 2.690740 6.647046 6.162598 7.728282 6.200620 6.651440 7.274556 6.413361 6.820997 7.580361 7.828675 5.156716 5.879022 4.449031 3.600073 4.000918 7.352480 6.534771 7.413373 2.167423 4.443202 4.069222 7.413378 1.103323 7.300402 8.808221 7.977845 5.138453 5.520145 2.493030 7.482635 7.938844 5.457889 4.290378 4.665389 3.971148 3.960049 5.161032 8.106758 7.974620 1.790770 0.000000 9.661276 9.777762 7.745357 3.450178 6.075705 7.142599 7.435036 7.024922 7.098346 7.501601 6.861639 6.870547 7.739714 7.776525 5.831568 5.619520 4.303864 2.971566 4.423503 7.902920 7.223132 7.412796 2.160967 3.413497 3.196775 8.152040 1.105201 7.849274 8.800036 7.683940 6.105294 6.189409 2.538117 7.628909 7.766783 4.357267 2.918962 3.890621 3.491964 2.708624 4.219119 8.720883 8.880543 1.790511 1.786698 0.000000 5.701228 4.343241 7.161327 4.383198 7.318240 2.143208 5.547066 0.996886 3.840719 3.505269 4.777862 5.912928 4.795830 6.061838 4.502935 6.152996 5.378371 5.947756 4.542581 2.705664 2.608179 4.556857 5.069191 6.334846 7.357323 1.984569 6.052497 5.368553 6.824922 6.594417 3.812163 5.512025 4.402910 3.743214 7.866508 7.096370 6.937837 5.584235 7.435484 7.943251 7.982544 2.869573 2.317511 6.793705 5.701243 6.704787 0.000000 C17H20N2O6S2 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 0 392.32169999999974 AuxInfo=1/0/N:27,24,25,15,14,26,23,19,11,17,16,22,21,18,12,20,13,10,9,8,5,7,6,3,4,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:47SSOOO1O1O1ONNCCCCCC3C3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s9;s3s11;s1s9;s12s13;s11;s5s12;s16;s17;s4s15s17;s2s10;s6s9s20;s7s10s13;s4s18;s18;s18;s8s20;s23;s11;s14;s14;s15;s15;s23;s10;s3;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2771368 0.1437948 0.1207957 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= 22155 NPrTT= 111310 LenC2= 19260 LenP2D= 59300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.86D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 309 310 311 312 312 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2014.52570863762 -2012.55574269993 1.969965937690 -2014.30441505416 -1.748672354229 -2013.25923478813 1.045180266028 -2015.10768001376 -1.848445225633 -2015.09060016981 0.017079843953 -2015.12838417367 -0.037784003862 -2015.13178243982 -0.003398266151 -2015.13190453398 -0.000122094164 -2015.13195841755 -0.000053883568 -2015.13196528233 -0.000006864779 -2015.13226970507 -0.000304422741 -2015.13227089640 -0.000001191329 -2015.13226722931 0.000003667089 -2015.13227461533 -0.000007386015 -2015.13227510656 -0.000000491236 -2015.13227513571 -0.000000029145 -2015.13227513785 -0.000000002144 -2015.13227513819 -0.000000000337 -2015.13227513828 -0.000000000095 -2015.13227513821 0.000000000073 -2015.13227514 21 2.007302262600e+03 -1.107088468110e+04 3.882824233367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341920 IEndB= 341920 NGot= 939524096 MDV= 939305419 LenX= 939305419 LenY= 939198702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 7.03D+02 1.42D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 3.88D+02 2.77D+00. 141 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 1.68D+00 1.61D-01. 141 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.18D-03 2.91D-03. 110 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 2.64D-07 3.48D-05. 19 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 2.27D-11 6.45D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 7.46D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 696 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.976 2.620 259.808 12.702 -10.832 195.354 459.311 -18.678 618.614 55.934 -104.031 413.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11972.700S 2017-10-24T11:10:58.000+02:00 -88.12808 -88.12627 -18.82501 -18.78245 -18.77774 -18.77663 -18.76898 -18.75972 -14.08148 -14.06741 -10.04380 -10.03737 -10.02464 -10.02293 -9.99964 -9.99560 -9.99510 -9.98464 -9.98200 -9.97912 -9.94401 -9.93651 -9.93092 -9.92418 -9.90869 -9.89369 -9.89300 -7.72671 -7.72492 -5.75156 -5.74954 -5.74658 -5.74485 -5.73412 -5.73251 -1.00693 -0.99845 -0.98151 -0.96893 -0.94959 -0.93870 -0.92409 -0.89121 -0.78733 -0.76983 -0.76506 -0.74879 -0.72685 -0.70305 -0.67866 -0.66754 -0.64234 -0.62958 -0.62118 -0.60936 -0.60408 -0.59157 -0.56922 -0.55725 -0.53104 -0.52316 -0.51230 -0.50047 -0.48336 -0.47762 -0.47072 -0.45360 -0.44385 -0.44062 -0.42681 -0.42009 -0.41803 -0.41369 -0.40186 -0.39954 -0.39590 -0.39431 -0.39019 -0.38866 -0.37772 -0.37452 -0.37118 -0.36689 -0.36391 -0.36120 -0.35382 -0.35034 -0.34495 -0.34160 -0.33344 -0.32970 -0.32495 -0.31885 -0.31532 -0.30875 -0.30238 -0.29719 -0.29127 -0.27631 -0.26647 -0.25402 -0.25099 -0.24634 -0.23721 -0.23008 -0.21789 -0.21163 -0.20395 -0.13027 -0.10201 -0.09080 -0.07212 -0.04974 -0.00496 0.00988 0.02088 0.02951 0.03740 0.05836 0.06290 0.07077 0.07206 0.07992 0.08777 0.09151 0.09673 0.10210 0.10631 0.11169 0.11335 0.11982 0.12211 0.12363 0.12745 0.13608 0.13701 0.14009 0.14545 0.14814 0.15665 0.15953 0.16354 0.16611 0.16962 0.17350 0.17782 0.18225 0.18356 0.19280 0.19553 0.19783 0.20041 0.20160 0.21934 0.22293 0.22617 0.23226 0.24365 0.24614 0.24960 0.25677 0.26616 0.27259 0.28297 0.28824 0.29395 0.30187 0.30641 0.30808 0.31804 0.32308 0.32436 0.32876 0.33423 0.33994 0.34580 0.35571 0.36127 0.37113 0.37383 0.38204 0.39137 0.39509 0.39752 0.40133 0.40761 0.41059 0.41620 0.41955 0.42880 0.43350 0.44185 0.44434 0.45663 0.45934 0.46647 0.47088 0.48076 0.48244 0.48850 0.49163 0.50687 0.51050 0.51566 0.52367 0.52913 0.54223 0.55642 0.55938 0.56596 0.57509 0.58468 0.59549 0.60172 0.60641 0.62228 0.62318 0.63064 0.64161 0.65316 0.66208 0.66635 0.69655 0.71625 0.72838 0.73719 0.75368 0.75705 0.76995 0.78459 0.78809 0.81090 0.81585 0.81758 0.83593 0.83804 0.85226 0.85808 0.86523 0.87074 0.87946 0.88200 0.89408 0.90079 0.91835 0.92017 0.93540 0.94751 0.95772 0.96959 0.98011 0.99201 1.00096 1.00444 1.01866 1.03276 1.05178 1.05695 1.06985 1.07889 1.08377 1.09457 1.10166 1.10977 1.12192 1.13807 1.15055 1.15594 1.16002 1.17677 1.18163 1.19682 1.21039 1.23060 1.24436 1.25124 1.27151 1.28874 1.32058 1.34752 1.37788 1.41095 1.42009 1.46064 1.57744 1.67868 1.68755 1.71651 1.73551 1.79621 1.81196 5.08510 5.10017 5.11762 5.13493 5.15138 5.23677 7.30848 7.40142 22.34206 22.37062 22.46023 22.49490 22.51171 22.53576 22.57842 22.58764 22.59320 22.61304 22.62031 22.63984 22.65008 22.66537 22.67242 22.69862 22.76118 31.46774 31.52117 41.48049 41.52882 41.53423 41.54241 41.55600 41.57998 191.52281 191.63608 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 S S O O O O O O N 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 0.141779 0.102568 -0.445009 -0.231366 -0.242614 -0.284613 -0.214961 -0.426620 -0.145152 -0.284650 -0.131192 0.159342 -0.333237 -0.577020 -0.573693 -0.046017 0.001140 0.222521 0.285381 -0.339629 0.359326 0.287009 -0.091309 -0.735930 -0.742853 -0.376637 -0.717595 0.306692 0.271815 0.322267 0.307911 0.265246 0.242891 0.351268 0.372013 0.257433 0.206952 0.223685 0.217393 0.216343 0.260636 0.239857 0.238376 0.239019 0.240687 0.222423 0.378125 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S O O O O O O N N C C C C C C C C C C C C C C C C C 0.141779 0.102568 -0.072996 -0.231366 -0.242614 -0.284613 -0.214961 -0.048495 -0.145152 0.066618 0.175500 0.159342 -0.333237 0.017063 -0.000536 -0.046017 0.001140 0.222521 0.285381 -0.339629 0.359326 0.287009 0.151582 -0.047861 -0.048482 0.101596 -0.015465 0.00000 8.41240138e-01 8.94902268e-01 -3.58025889e-01 2.66975693e+02 2.62049249e+00 2.59807507e+02 1.27022013e+01 -1.08320201e+01 1.95354036e+02 -4.6777 -0.0025 -0.0015 -0.0014 5.6341 7.2210 19.0728 23.7325 47.7169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9399 23.2477 47.7075 59.6877 83.1395 100.4126 106.1346 124.0247 139.7990 142.5919 155.0578 170.6594 181.8668 211.9311 216.3586 229.0650 240.0857 251.9662 268.3589 272.6785 274.2257 286.1567 295.6910 306.4634 306.6677 313.7834 319.6374 340.6874 355.6789 368.1305 411.2468 412.0158 423.9156 437.8235 457.0169 478.1420 492.1351 503.6027 515.9614 527.4533 538.5221 554.6111 567.4558 584.0570 601.1515 604.9986 615.6668 646.9565 660.3848 678.2077 715.2549 735.0546 745.0620 756.2891 759.9182 782.4460 785.5553 839.5830 865.5140 880.0267 923.4998 927.7175 942.2671 945.6668 985.8532 993.2649 994.9957 1004.2951 1027.7428 1031.7358 1037.0957 1059.4404 1076.3423 1098.3375 1111.0202 1131.3105 1132.7197 1149.1284 1170.8253 1174.4919 1197.8233 1200.1622 1224.1843 1225.7114 1251.9227 1259.7702 1270.8412 1288.7600 1289.1160 1300.3939 1307.1741 1339.6046 1347.6405 1353.5089 1364.0987 1369.2107 1376.3278 1379.0818 1395.8784 1396.2351 1405.9587 1408.0166 1448.1319 1457.0391 1459.1974 1459.8543 1463.1250 1474.4685 1477.8915 1485.3459 1495.2159 1560.3281 1595.7654 1613.7723 1653.1468 2979.2310 2982.1296 2998.7210 3002.7291 3005.3042 3005.8062 3017.4421 3023.5622 3071.9026 3076.3438 3089.0776 3091.7057 3093.1696 3095.7288 3097.4551 3099.1991 3112.1048 3475.6976 3492.5449 3525.6147 6.2727 5.7409 4.5611 5.1758 10.6769 5.7173 7.2590 7.2402 6.5147 6.1958 4.6794 8.6876 4.7626 1.6647 2.3927 1.1198 4.4452 4.8764 2.5134 2.9960 1.4626 2.4138 2.6618 4.5303 3.0132 3.0207 3.4878 10.0006 8.8889 5.2089 5.5420 3.6704 9.1403 7.2719 5.8435 5.0248 4.1712 1.2004 3.7751 3.5797 2.1997 3.2747 3.8071 2.7956 1.7197 2.6576 4.0762 4.7046 5.0199 3.8500 6.7631 6.2988 3.5338 5.1535 5.7863 6.8557 6.0208 3.1775 3.2956 3.8495 2.2608 2.5143 1.5405 1.9174 3.4659 2.9534 1.3417 3.2899 1.6033 3.3083 2.9261 1.8694 2.5505 4.9361 2.6539 1.9103 2.3402 2.0201 2.4093 4.0406 2.1159 2.6926 2.1286 1.6109 2.0315 2.1639 1.7413 2.2657 1.4536 3.0399 1.5563 1.5765 1.9246 1.3100 2.1602 2.1074 1.4306 1.2126 1.4486 1.4086 1.7022 1.8857 1.1556 1.0471 1.0915 1.1077 1.0470 1.0579 1.0529 1.0664 1.0601 9.6973 9.7042 8.7659 7.9412 1.0360 1.0364 1.0410 1.0631 1.0782 1.0728 1.0808 1.0624 1.1002 1.0996 1.1021 1.0982 1.1000 1.0950 1.0990 1.1028 1.1003 1.0653 1.0650 1.0778 0.0013 0.0018 0.0061 0.0109 0.0435 0.0340 0.0482 0.0656 0.0750 0.0742 0.0663 0.1491 0.0928 0.0441 0.0660 0.0346 0.1510 0.1824 0.1066 0.1312 0.0648 0.1165 0.1371 0.2507 0.1670 0.1752 0.2100 0.6839 0.6625 0.4159 0.5522 0.3671 0.9678 0.8213 0.7191 0.6768 0.5952 0.1794 0.5921 0.5868 0.3759 0.5935 0.7223 0.5619 0.3662 0.5731 0.9103 1.1602 1.2898 1.0434 2.0385 2.0051 1.1558 1.7367 1.9687 2.4729 2.1891 1.3197 1.4545 1.7565 1.1360 1.2750 0.8059 1.0103 1.9847 1.7167 0.7826 1.9550 0.9978 2.0749 1.8543 1.2363 1.7409 3.5084 1.9301 1.4405 1.7691 1.5717 1.9459 3.2839 1.7887 2.2851 1.8795 1.4259 1.8759 2.0233 1.6569 2.2171 1.4232 3.0287 1.5668 1.6669 2.0594 1.4140 2.3683 2.3277 1.5967 1.3587 1.6630 1.6179 1.9824 2.2026 1.4279 1.3097 1.3693 1.3909 1.3205 1.3551 1.3550 1.3863 1.3964 13.9101 14.5596 13.4503 12.7867 5.4179 5.4305 5.5155 5.6475 5.7374 5.7106 5.7978 5.7226 6.1167 6.1315 6.1962 6.1846 6.2007 6.1829 6.2126 6.2410 6.2788 7.5824 7.6539 7.8934 0.8265 0.6035 0.2290 0.6979 1.1286 3.2032 2.9527 0.9012 0.6805 9.8950 0.3069 6.2018 1.3890 0.8929 2.1405 0.0543 0.6351 4.2108 0.1127 3.7861 0.5025 1.4004 1.5330 2.4807 0.9613 5.0750 10.7410 6.4615 12.2576 22.7513 4.2064 0.9300 2.5798 10.3417 7.4776 6.5863 21.4819 146.5607 3.7461 8.2441 23.9526 32.4510 14.8437 61.1675 164.6035 47.9482 16.3106 12.9481 1.2073 69.5455 6.1371 1.9797 1.5731 4.1727 5.5583 3.8247 80.3948 0.8716 21.8630 11.0766 9.7375 36.0447 1.7710 50.8566 62.2157 42.3195 8.0628 18.0211 25.4530 10.9532 77.8758 17.8574 15.7363 1.0619 46.2597 22.3970 16.0733 62.2725 9.2952 18.6805 1.1491 10.7446 51.4537 26.5883 4.9868 46.4956 22.1707 9.4860 51.4080 83.0989 2.0220 59.1060 128.9028 8.0177 45.1789 14.7244 42.1798 26.4987 19.5660 91.3320 7.5959 50.8749 31.9452 7.2933 38.7620 12.0426 7.9091 25.4739 9.6764 9.7225 18.7958 90.6678 69.4411 323.8831 310.5511 22.9265 27.6005 17.0670 18.0313 15.3911 11.0746 8.1677 5.0065 15.0191 48.5773 12.5069 19.4233 3.2764 4.3499 14.1915 1.1532 20.6092 26.4778 32.6664 46.3843 16 16 8 8 8 8 8 8 7 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 0.01 0.03 0.10 0.02 0.03 0.10 -0.03 -0.05 -0.04 -0.10 0.02 0.07 0.03 -0.07 -0.11 -0.03 -0.06 -0.10 0.18 0.06 -0.05 0.12 0.00 -0.13 -0.01 -0.03 -0.06 0.13 0.04 -0.04 0.00 -0.04 -0.05 -0.01 -0.04 -0.05 0.03 0.00 -0.02 0.00 -0.02 -0.04 0.00 -0.02 -0.03 0.00 -0.05 -0.06 -0.04 -0.03 0.00 -0.09 0.00 0.05 -0.04 -0.01 0.01 0.07 0.01 -0.03 0.00 -0.03 -0.07 0.12 0.04 -0.04 -0.15 0.01 0.10 -0.13 -0.07 0.05 -0.05 0.08 0.06 0.10 0.02 -0.05 -0.19 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