Gaussian 09 GINC-KIMIK2072 CBGUSER 000266198 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:23,14,16,20,13,18,12,9,19,10,8,21,17,22,11,15,7,6,5,4,3,2,1/CRV:4.3,6.3,9.3,12.3,13.3,14.3,16.3,21.1/rA:49OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s1s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s1s3;s2s19s20;s21;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9584.inp" -scrdir="/scratch/" chk=000266198.chk nprocshared=4 mem=3GB #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 000266198 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 23 23 23 11 21 22 49 21 5 8 9 14 6 10 24 7 13 25 12 15 26 11 27 28 12 29 30 11 31 32 33 34 35 16 36 37 38 39 40 17 18 17 41 42 19 20 43 22 44 22 45 23 46 47 48 1.4752 1.374 1.3765 0.9869 1.2092 1.5643 1.5589 1.5444 1.5319 1.5408 1.5452 1.118 1.547 1.5401 1.1202 1.5423 1.5127 1.1206 1.5322 1.1044 1.1025 1.5286 1.1053 1.111 1.5352 1.107 1.1011 1.1079 1.1062 1.1067 1.5315 1.1056 1.1112 1.0999 1.0948 1.0943 1.4063 1.4074 1.504 1.1125 1.1096 1.4061 1.3908 1.0911 1.3976 1.0838 1.4045 1.0862 1.49 1.101 1.1011 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 11 22 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 12 12 15 4 4 4 11 11 27 4 4 4 12 12 29 5 5 5 11 11 31 1 1 1 8 8 10 7 7 7 9 9 34 6 6 6 16 16 36 4 4 4 38 38 39 7 7 17 13 13 13 17 17 41 15 15 16 15 15 20 17 17 22 18 18 22 1 1 3 2 2 19 21 21 21 46 46 47 1 2 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 21 49 8 9 14 9 14 14 6 10 24 10 24 24 7 13 25 13 25 25 12 15 26 15 26 26 11 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 8 10 33 10 33 33 9 34 35 34 35 35 16 36 37 36 37 37 38 39 40 39 40 40 17 18 18 17 41 42 41 42 42 16 19 19 20 43 43 22 44 44 22 45 45 3 23 23 19 20 20 46 47 48 47 48 48 118.3698 112.0776 103.2077 111.6809 111.4713 108.7914 110.6506 110.7741 116.0899 104.7797 107.7031 112.6013 107.6294 107.6737 112.6212 111.0404 107.6178 110.1111 107.4993 107.7353 111.237 111.6914 107.3448 109.6743 108.1966 108.5717 106.3232 111.7904 111.3555 111.0247 110.5092 105.9176 112.793 109.8831 108.8498 109.8964 109.4717 105.6941 105.7987 111.1432 111.9392 109.8205 111.9791 106.2317 104.6504 107.7953 108.0744 108.085 113.9889 113.6975 110.6512 109.9604 109.9422 109.9084 110.6413 105.6209 110.9147 110.5035 109.495 109.6515 110.238 105.9207 110.6992 111.5102 112.1655 107.4161 107.3421 107.4763 122.0838 118.3834 119.5249 113.8301 109.6184 109.3534 108.1474 110.0551 105.4971 122.1134 120.0028 117.8571 121.4809 119.436 119.0831 118.7668 120.4347 120.7984 117.8349 122.1845 119.9806 122.0158 109.2462 128.7373 122.3899 115.2222 122.3877 111.4658 111.4686 110.8808 106.5712 108.1314 108.1358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D164 D165 D166 21 21 21 11 11 49 49 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 13 13 13 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 12 12 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 36 36 36 37 37 37 7 7 18 18 7 7 17 17 13 13 41 41 42 42 15 15 16 16 15 15 43 43 17 17 44 44 18 18 45 45 1 1 1 3 3 3 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 11 11 11 21 21 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 8 10 33 3 23 19 20 6 10 24 6 10 24 6 10 24 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 38 39 40 38 39 40 38 39 40 7 13 25 7 13 25 7 13 25 11 31 32 11 31 32 11 31 32 12 15 26 12 15 26 12 15 26 16 36 37 16 36 37 16 36 37 9 34 35 9 34 35 9 34 35 17 18 17 18 17 18 1 10 33 1 10 33 1 10 33 7 34 35 7 34 35 7 34 35 1 8 33 1 8 33 1 8 33 17 41 42 17 41 42 17 41 42 16 19 16 19 20 43 20 43 15 19 15 19 15 19 22 44 22 44 22 45 22 45 2 20 2 20 2 19 2 19 46 47 48 46 47 48 -146.6596 98.4494 -24.833 0.8143 -179.4676 -0.0572 -179.9152 159.5694 34.6967 -79.7476 42.8662 -82.0065 163.5492 -81.6422 153.4851 39.0409 -28.0238 -149.3349 92.4068 90.7071 -30.604 -148.8622 -147.3807 91.3082 -26.95 -49.7126 -172.7047 71.9912 -162.9782 74.0296 -41.2744 75.1846 -47.8075 -163.1115 63.0517 -177.4212 -56.8166 177.2955 -63.1775 57.4272 -61.9641 57.5629 178.1676 -44.236 79.7782 -162.5375 76.5293 -159.4565 -41.7723 -164.9585 -40.9443 76.74 -28.4338 90.726 -150.6624 -155.4826 -36.3229 82.2888 86.0311 -154.8091 -36.1975 51.3893 174.2986 -66.7986 -73.1369 49.7724 168.6753 169.7604 -67.3303 51.5725 172.5952 50.7737 -65.5254 -61.9734 176.205 59.9059 54.9824 -66.8392 176.8618 -58.9018 179.4946 63.6119 177.0377 55.4341 -60.4486 58.7711 -62.8325 -178.7152 -21.3607 159.6679 102.4342 -76.5372 -139.5322 41.4964 -103.7477 10.9402 138.3914 18.0522 132.7401 -99.8087 135.2764 -110.0357 17.4155 58.7544 -179.6113 -63.3505 -178.2609 -56.6266 59.6342 -62.5972 59.0371 175.2978 123.523 10.9256 -116.6933 3.4933 -109.1041 123.277 -114.274 133.1286 5.5097 43.3137 -77.9455 166.8505 165.6323 44.3731 -70.8309 -78.1303 160.6105 45.4065 3.3721 -178.5496 -177.6679 0.4104 178.6211 -1.3415 -0.3773 179.6601 -14.4061 167.4762 107.6688 -70.4489 -137.561 44.3213 -0.0875 179.9819 178.0715 -1.8591 0.0164 -179.9805 179.9791 -0.0178 179.866 -0.2861 -0.2037 179.6442 -179.8209 0.3211 0.1761 -179.6819 60.0353 -58.9089 -179.4406 -120.2711 120.7848 0.253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15799 LenP2D= 49929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.26D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00217 0.00266 0.00437 0.00526 0.00613 0.00708 0.00846 0.01078 0.01253 0.01493 0.01567 0.01996 0.01997 0.02046 0.02048 0.02074 0.02093 0.02104 0.02108 0.02142 0.02555 0.02686 0.03101 0.03400 0.03890 0.03942 0.04021 0.04115 0.04180 0.04273 0.04360 0.04579 0.04683 0.04862 0.04907 0.05036 0.05164 0.05203 0.05346 0.05386 0.05559 0.05593 0.05713 0.05859 0.06074 0.06389 0.06480 0.06642 0.07284 0.07386 0.07443 0.07497 0.07546 0.07619 0.08033 0.08115 0.08365 0.08627 0.09219 0.09445 0.09479 0.11230 0.12030 0.12517 0.12811 0.13273 0.15702 0.15806 0.15988 0.15996 0.16000 0.16002 0.16027 0.16033 0.16098 0.16177 0.16544 0.16711 0.19422 0.19887 0.22125 0.22472 0.23495 0.23578 0.24488 0.24713 0.24987 0.25156 0.25372 0.25670 0.26640 0.26673 0.27178 0.27675 0.27956 0.27987 0.28481 0.28783 0.29078 0.29281 0.30119 0.30710 0.31536 0.31575 0.31796 0.31942 0.32358 0.32585 0.32648 0.32867 0.32893 0.32976 0.32995 0.33025 0.33073 0.33119 0.33251 0.33404 0.33535 0.33572 0.33594 0.33619 0.33692 0.34224 0.34289 0.34457 0.34698 0.35264 0.35536 0.36258 0.39883 0.41290 0.43928 0.45075 0.45578 0.47704 0.49332 0.50115 0.51420 0.94656 RFO step: Lambda=-1.83485254D-08. 1 2 3 0.00118145 0.00000160 0.00000000 0.00000102 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 D164 D165 D166 2.84958 2.64344 2.66363 1.86953 2.36744 2.97083 2.94789 2.94570 2.92424 2.94069 2.94768 2.10158 2.94204 2.92843 2.10399 2.94380 2.89330 2.10022 2.91592 2.08784 2.09340 2.91830 2.09515 2.09355 2.93326 2.08925 2.08492 2.08494 2.09177 2.09284 2.91464 2.09300 2.09004 2.08549 2.09193 2.09154 2.68793 2.68455 2.88441 2.09900 2.09280 2.68009 2.65702 2.07392 2.66670 2.07842 2.67112 2.06690 2.86242 2.08614 2.08570 2.07752 2.03005 1.93094 1.77834 1.92094 1.98725 1.92644 1.91714 1.92858 2.04360 1.82313 1.87001 1.96254 1.87696 1.88018 1.96210 1.99212 1.85871 1.92089 1.87301 1.84837 1.94051 1.95764 1.88737 1.94452 1.85361 1.87498 1.86807 1.96795 1.91001 1.94307 1.89848 1.87544 1.96970 1.89961 1.90989 1.92137 1.90350 1.85633 1.85709 1.93137 1.95860 1.89875 1.95143 1.86675 1.88040 1.93616 1.85486 1.85552 1.97988 1.95681 1.94187 1.90462 1.91588 1.91614 1.93371 1.84919 1.92455 1.91770 1.93286 1.91331 1.90985 1.86461 1.96530 1.92462 1.93792 1.87337 1.87899 1.88030 2.13840 2.07803 2.06662 1.96660 1.89956 1.92707 1.89754 1.91650 1.85275 2.11666 2.08674 2.07940 2.13437 2.07500 2.07380 2.10946 2.07972 2.09400 2.07173 2.12879 2.08267 2.15356 1.92649 2.20313 2.14576 2.04002 2.09740 1.92254 1.92291 1.91442 1.87221 1.91507 1.91630 -2.78790 1.47098 -0.66033 -0.00241 3.13512 0.00571 -3.13319 2.82710 0.64401 -1.34769 0.78313 -1.39996 2.89153 -1.39319 2.70690 0.71520 -0.58297 -2.72542 1.47152 1.45703 -0.68542 -2.77167 -2.69534 1.44539 -0.64085 -0.89113 -3.02953 1.23179 -2.84056 1.30423 -0.71765 1.31855 -0.81984 -2.84171 1.24761 -2.94365 -0.86086 -3.05417 -0.96224 1.12055 -0.92463 1.16731 -3.03309 -0.78883 1.41487 -2.83535 1.32263 -2.75686 -0.72388 -2.89357 -0.68987 1.34310 -0.47797 1.58194 -2.61753 -2.71157 -0.65166 1.43205 1.50652 -2.71675 -0.63303 0.86888 3.05920 -1.15962 -1.37273 0.81759 2.88196 2.90687 -1.18599 0.87838 2.93993 0.82905 -1.22678 -1.11820 3.05410 0.99828 0.90097 -1.20991 3.01745 -1.00273 -3.11968 1.14405 3.08283 0.96588 -1.05357 1.04640 -1.07055 -3.09000 -0.30461 2.85539 1.88352 -1.23966 -2.37630 0.78370 -1.77914 0.29743 2.45593 0.37870 2.45527 -1.66941 2.44202 -1.76460 0.39391 1.03318 -3.13980 -1.10334 -3.12384 -1.01363 1.02283 -1.09335 1.01686 3.05332 2.15455 0.11491 -2.05791 0.07322 -1.96642 2.14394 -1.98457 2.25898 0.08616 0.85633 -1.24976 3.00633 2.96984 0.86375 -1.16335 -1.27380 2.90330 0.87620 0.05925 -3.11247 -3.10063 0.01084 3.11823 -0.03027 -0.00572 3.12896 -0.33642 2.83517 1.77082 -1.34077 -2.49230 0.67929 -0.00749 3.13812 3.10462 -0.03295 -0.00300 3.13692 -3.13769 0.00223 -3.14021 -0.00138 -0.00267 3.13615 -3.13763 0.00657 0.00560 -3.13339 1.04692 -1.01515 -3.12659 -2.09887 2.12224 0.01081 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00005 -0.00003 -0.00003 0.00001 0.00010 -0.00011 0.00005 -0.00006 0.00001 -0.00007 0.00015 -0.00007 0.00002 0.00001 -0.00001 -0.00005 0.00006 -0.00004 -0.00011 -0.00023 0.00024 -0.00012 0.00017 0.00005 -0.00005 0.00016 0.00004 0.00005 -0.00007 -0.00013 0.00016 0.00000 -0.00004 -0.00004 -0.00004 -0.00005 -0.00001 0.00007 -0.00005 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00007 -0.00004 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00009 0.00003 -0.00003 -0.00010 0.00001 -0.00270 -0.00282 -0.00278 -0.00002 0.00010 -0.00020 -0.00017 0.00034 0.00041 0.00041 0.00037 0.00044 0.00045 0.00035 0.00042 0.00042 0.00055 0.00065 0.00076 0.00043 0.00052 0.00064 0.00039 0.00048 0.00059 -0.00009 -0.00005 0.00000 -0.00004 0.00000 0.00005 0.00003 0.00007 0.00012 0.00093 0.00089 0.00088 0.00099 0.00095 0.00094 0.00096 0.00092 0.00091 -0.00027 -0.00031 -0.00027 -0.00043 -0.00047 -0.00043 -0.00034 -0.00038 -0.00034 -0.00118 -0.00152 -0.00146 -0.00109 -0.00143 -0.00137 -0.00118 -0.00152 -0.00146 -0.00015 -0.00012 -0.00028 -0.00012 -0.00008 -0.00024 -0.00014 -0.00010 -0.00027 -0.00007 -0.00014 -0.00013 -0.00011 -0.00018 -0.00017 -0.00010 -0.00017 -0.00016 0.00037 0.00032 0.00040 0.00035 0.00030 0.00038 0.00041 0.00036 0.00045 0.00035 0.00010 0.00041 0.00015 0.00047 0.00021 -0.00146 -0.00128 -0.00145 -0.00155 -0.00136 -0.00153 -0.00158 -0.00139 -0.00156 -0.00022 -0.00014 -0.00025 -0.00022 -0.00014 -0.00025 -0.00026 -0.00018 -0.00029 0.00157 0.00151 0.00165 0.00197 0.00191 0.00205 0.00189 0.00183 0.00197 0.00001 -0.00008 -0.00008 0.00010 0.00001 0.00002 0.00009 0.00000 0.00000 -0.00046 -0.00037 -0.00021 -0.00011 0.00030 0.00028 0.00005 0.00003 0.00027 0.00017 0.00033 0.00023 0.00034 0.00024 0.00007 0.00006 0.00017 0.00016 0.00006 0.00004 0.00007 0.00006 0.00007 0.00004 0.00008 0.00004 -0.00013 -0.00010 -0.00012 -0.00009 0.00102 0.00100 0.00091 0.00114 0.00113 0.00104 2.84952 2.64334 2.66364 1.86953 2.36741 2.97085 2.94790 2.94573 2.92424 2.94065 2.94757 2.10159 2.94209 2.92844 2.10399 2.94377 2.89335 2.10022 2.91598 2.08783 2.09341 2.91830 2.09515 2.09356 2.93319 2.08928 2.08489 2.08495 2.09178 2.09284 2.91464 2.09299 2.09004 2.08549 2.09193 2.09154 2.68790 2.68457 2.88444 2.09900 2.09280 2.68014 2.65702 2.07392 2.66669 2.07839 2.67113 2.06689 2.86241 2.08616 2.08570 2.07753 2.02998 1.93097 1.77834 1.92083 1.98742 1.92645 1.91709 1.92857 2.04358 1.82300 1.87006 1.96258 1.87700 1.88022 1.96209 1.99211 1.85873 1.92087 1.87301 1.84840 1.94056 1.95762 1.88734 1.94453 1.85371 1.87487 1.86812 1.96789 1.91002 1.94300 1.89863 1.87537 1.96973 1.89962 1.90988 1.92132 1.90356 1.85629 1.85697 1.93114 1.95884 1.89863 1.95160 1.86679 1.88035 1.93632 1.85490 1.85557 1.97981 1.95668 1.94203 1.90462 1.91584 1.91610 1.93368 1.84914 1.92454 1.91777 1.93281 1.91333 1.90983 1.86460 1.96531 1.92459 1.93797 1.87334 1.87899 1.88028 2.13843 2.07799 2.06662 1.96657 1.89958 1.92706 1.89762 1.91645 1.85274 2.11668 2.08674 2.07938 2.13437 2.07501 2.07379 2.10944 2.07972 2.09402 2.07171 2.12879 2.08268 2.15353 1.92651 2.20313 2.14578 2.03998 2.09742 1.92254 1.92300 1.91445 1.87218 1.91497 1.91631 -2.79060 1.46816 -0.66312 -0.00243 3.13523 0.00551 -3.13337 2.82744 0.64442 -1.34728 0.78351 -1.39952 2.89197 -1.39284 2.70732 0.71562 -0.58242 -2.72477 1.47228 1.45746 -0.68490 -2.77103 -2.69495 1.44587 -0.64026 -0.89122 -3.02958 1.23178 -2.84060 1.30423 -0.71759 1.31859 -0.81977 -2.84159 1.24854 -2.94276 -0.85997 -3.05318 -0.96129 1.12150 -0.92366 1.16822 -3.03218 -0.78910 1.41456 -2.83562 1.32220 -2.75733 -0.72432 -2.89391 -0.69025 1.34276 -0.47916 1.58042 -2.61899 -2.71267 -0.65309 1.43068 1.50534 -2.71827 -0.63449 0.86873 3.05909 -1.15990 -1.37285 0.81751 2.88171 2.90673 -1.18609 0.87811 2.93986 0.82891 -1.22691 -1.11831 3.05393 0.99811 0.90087 -1.21008 3.01729 -1.00236 -3.11936 1.14445 3.08318 0.96618 -1.05319 1.04682 -1.07018 -3.08955 -0.30425 2.85549 1.88393 -1.23951 -2.37582 0.78392 -1.78061 0.29615 2.45449 0.37716 2.45391 -1.67094 2.44044 -1.76599 0.39235 1.03296 -3.13994 -1.10359 -3.12406 -1.01377 1.02258 -1.09361 1.01667 3.05303 2.15612 0.11642 -2.05627 0.07518 -1.96451 2.14599 -1.98268 2.26081 0.08812 0.85634 -1.24984 3.00625 2.96994 0.86376 -1.16333 -1.27371 2.90330 0.87621 0.05879 -3.11283 -3.10084 0.01073 3.11852 -0.02999 -0.00567 3.12900 -0.33615 2.83535 1.77115 -1.34054 -2.49196 0.67953 -0.00742 3.13819 3.10479 -0.03279 -0.00295 3.13696 -3.13762 0.00228 -3.14014 -0.00135 -0.00259 3.13620 -3.13775 0.00647 0.00548 -3.13348 1.04794 -1.01415 -3.12567 -2.09773 2.12337 0.01185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.007619 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.166518e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 23 23 23 11 21 22 49 21 5 8 9 14 6 10 24 7 13 25 12 15 26 11 27 28 12 29 30 11 31 32 33 34 35 16 36 37 38 39 40 17 18 17 41 42 19 20 43 22 44 22 45 23 46 47 48 1.5079 1.3988 1.4095 0.9893 1.2528 1.5721 1.56 1.5588 1.5474 1.5561 1.5598 1.1121 1.5569 1.5497 1.1134 1.5578 1.5311 1.1114 1.543 1.1048 1.1078 1.5443 1.1087 1.1079 1.5522 1.1056 1.1033 1.1033 1.1069 1.1075 1.5424 1.1076 1.106 1.1036 1.107 1.1068 1.4224 1.4206 1.5264 1.1107 1.1075 1.4182 1.406 1.0975 1.4112 1.0999 1.4135 1.0938 1.5147 1.1039 1.1037 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A99 A100 A101 11 22 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 12 12 15 4 4 4 11 11 27 4 4 4 12 12 29 5 5 5 11 11 31 1 1 1 8 8 10 7 7 7 9 9 34 6 6 6 16 16 36 4 4 4 38 38 39 7 7 17 13 13 13 17 17 41 15 15 16 15 15 20 17 17 22 18 18 22 1 1 3 2 2 19 21 21 21 46 46 47 1 2 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 21 49 8 9 14 9 14 14 6 10 24 10 24 24 7 13 25 13 25 25 12 15 26 15 26 26 11 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 8 10 33 10 33 33 9 34 35 34 35 35 16 36 37 36 37 37 38 39 40 39 40 40 17 18 18 17 41 42 41 42 42 16 19 19 20 43 43 22 44 44 22 45 45 3 23 23 19 20 20 46 47 48 47 48 48 116.3134 110.6345 101.8912 110.0618 113.8613 110.3768 109.8442 110.4992 117.0897 104.4576 107.144 112.4451 107.5419 107.7265 112.4202 114.1399 106.4965 110.0588 107.3155 105.9039 111.1831 112.1647 108.1382 111.4126 106.2042 107.4282 107.0324 112.755 109.4355 111.3298 108.7749 107.4549 112.8556 108.8395 109.4285 110.0864 109.0624 106.36 106.4033 110.6593 112.2195 108.7904 111.8087 106.9568 107.7388 110.9338 106.2756 106.3133 113.4387 112.1169 111.2608 109.1268 109.7717 109.7868 110.7936 105.9508 110.2688 109.8763 110.7449 109.6244 109.4261 106.8344 112.6034 110.2725 111.0344 107.3363 107.6581 107.7331 122.5211 119.0622 118.4086 112.6778 108.8369 110.4128 108.7212 109.8071 106.1545 121.2757 119.5613 119.1408 122.2903 118.8886 118.8199 120.8631 119.1591 119.9773 118.7014 121.9704 119.3281 123.3897 110.3797 126.2302 122.9433 116.8846 120.172 110.1533 110.1747 109.6883 107.2699 109.7256 109.7961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D163 D164 D165 21 21 21 11 11 49 49 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 13 13 13 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 12 12 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 36 36 36 37 37 37 7 7 18 18 7 7 17 17 13 13 41 41 42 42 15 15 16 16 15 15 43 43 17 17 44 44 18 18 45 45 1 1 1 3 3 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 11 11 11 21 21 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 8 10 33 3 23 19 20 6 10 24 6 10 24 6 10 24 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 38 39 40 38 39 40 38 39 40 7 13 25 7 13 25 7 13 25 11 31 32 11 31 32 11 31 32 12 15 26 12 15 26 12 15 26 16 36 37 16 36 37 16 36 37 9 34 35 9 34 35 9 34 35 17 18 17 18 17 18 1 10 33 1 10 33 1 10 33 7 34 35 7 34 35 7 34 35 1 8 33 1 8 33 1 8 33 17 41 42 17 41 42 17 41 42 16 19 16 19 20 43 20 43 15 19 15 19 15 19 22 44 22 44 22 45 22 45 2 20 2 20 2 19 2 19 46 47 48 46 47 -159.7352 84.2808 -37.8342 -0.1383 179.6293 0.3274 -179.5188 161.9811 36.8991 -77.217 44.8702 -80.2117 165.6722 -79.824 155.0941 40.978 -33.4016 -156.155 84.3119 83.4815 -39.2718 -158.8049 -154.4316 82.815 -36.7181 -51.0581 -173.5792 70.5762 -162.7523 74.7266 -41.118 75.5476 -46.9735 -162.8182 71.4826 -168.6586 -49.3234 -174.9911 -55.1322 64.2029 -52.9771 66.8817 -173.7831 -45.1968 81.0659 -162.4535 75.7811 -157.9562 -41.4755 -165.7894 -39.5267 76.9539 -27.3859 90.6385 -149.9735 -155.3617 -37.3373 82.0507 86.3175 -155.6581 -36.2701 49.7831 175.2795 -66.4411 -78.6516 46.8447 165.1241 166.5515 -67.9521 50.3273 168.4457 47.501 -70.2891 -64.068 174.9873 57.1972 51.622 -69.3227 172.8872 -57.452 -178.7445 65.5494 176.6333 55.3408 -60.3653 59.9546 -61.3379 -177.044 -17.4527 163.6019 107.918 -71.0275 -136.1517 44.9028 -101.9373 17.0412 140.7146 21.698 140.6766 -95.6501 139.9174 -101.104 22.5693 59.1966 -179.8974 -63.2167 -178.9828 -58.0768 58.6039 -62.6443 58.2617 174.9424 123.4465 6.5839 -117.9097 4.1949 -112.6676 122.8387 -113.7074 129.4301 4.9364 49.0641 -71.6059 172.2501 170.1592 49.4892 -66.6548 -72.9833 166.3467 50.2027 3.395 -178.3311 -177.653 0.6209 178.6613 -1.7345 -0.3278 179.2764 -19.2755 162.4435 101.4607 -76.8202 -142.7984 38.9206 -0.4291 179.8012 177.8818 -1.8878 -0.172 179.732 -179.7764 0.1276 -179.9207 -0.0793 -0.1529 179.6884 -179.7728 0.3765 0.3206 -179.5301 59.9843 -58.1638 -179.1404 -120.2563 121.5956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.349967 8.669574 5.187729 0.000000 3.599185 8.098275 4.837714 1.572094 0.000000 4.698723 6.587078 5.843620 2.668556 1.556148 0.000000 4.718368 5.781507 6.139488 3.066651 2.587169 1.556862 0.000000 2.464276 10.082881 4.233601 1.559955 2.432199 3.878542 4.339452 0.000000 3.406479 7.990264 5.517793 1.558799 2.565658 3.019080 2.560519 2.560601 0.000000 2.521070 8.803677 3.328603 2.475692 1.559844 2.590024 3.266198 2.477067 3.147167 0.000000 1.507930 10.077055 2.773632 2.494902 2.491982 3.859955 4.346294 1.543036 3.216971 1.552216 0.000000 4.624277 6.475830 6.511171 2.585481 2.973680 2.569684 1.557793 3.929115 1.544299 3.810343 4.393609 0.000000 6.081545 6.286894 7.268932 3.433327 2.606813 1.549657 2.545629 4.797622 3.922826 3.951753 5.096217 3.228923 0.000000 4.768145 8.996165 6.588451 1.547439 2.614237 3.417361 3.939429 2.543013 2.552227 3.854462 3.821931 3.223234 3.498218 0.000000 6.177258 4.252587 7.460010 4.501362 3.948094 2.562532 1.531070 5.849955 3.919655 4.659407 5.848723 2.551939 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4.573656 2.144451 3.919796 3.362569 2.706293 4.530820 4.073034 4.888854 4.815073 5.512892 3.893382 2.409089 0.000000 2.481132 10.603269 4.512969 2.233248 3.407862 4.732980 4.914751 1.104840 2.696183 3.364405 2.200415 4.221586 5.653989 3.016431 6.412397 7.062503 7.291227 7.169160 8.655282 8.550750 3.781688 9.211396 4.587751 3.844074 5.435115 4.865081 0.000000 3.321574 10.768262 4.710645 2.193321 2.865841 4.382033 5.114314 1.107779 3.490057 3.062038 2.169894 4.758907 5.064550 2.606468 6.578556 6.570177 7.161466 7.609579 8.571416 8.948021 4.429447 9.368806 5.618962 2.760900 4.982772 5.247710 1.783840 0.000000 3.906915 8.588731 6.174832 2.185235 3.520476 4.037432 3.523437 2.912487 1.108707 4.115174 3.869903 2.188638 4.734492 2.678009 4.732174 5.876563 5.713067 5.264836 6.909674 6.546264 5.256778 7.269541 5.727909 4.317869 5.006546 3.755385 2.663357 3.752854 0.000000 2.598962 8.278612 4.719686 2.192273 2.886196 3.404606 2.812978 2.651647 1.107858 2.885184 2.837386 2.174796 4.602331 3.490414 4.203107 5.635013 5.370185 4.678856 6.617779 6.070594 3.811212 6.914553 4.315375 3.912653 4.091347 2.541981 2.670572 3.732489 1.774410 0.000000 2.475288 8.253598 3.300743 2.984883 2.207328 2.691647 2.872515 3.157073 3.103139 1.105583 2.176517 3.556551 4.220502 4.468608 4.189439 5.096852 5.102582 4.922227 6.394700 6.250810 3.040196 6.884583 4.093448 3.070250 2.638278 2.238245 3.827017 3.954116 4.121955 2.572226 0.000000 3.232224 9.166449 3.269364 3.415808 2.225300 3.052298 3.977705 3.302699 4.225422 1.103295 2.213389 4.760677 4.282475 4.632407 5.205826 5.269199 5.739301 6.201729 7.063544 7.442907 3.585950 7.814450 4.981787 2.404796 2.737706 3.673543 4.248877 3.623794 5.200394 3.975227 1.775127 0.000000 2.103249 10.992201 2.435470 3.396237 3.242617 4.654071 5.325676 2.225439 4.290632 2.217250 1.103301 5.464079 5.810147 4.531345 6.796464 7.092360 7.527548 7.684789 8.917984 9.047421 2.556624 9.595051 4.003979 3.368487 4.788004 5.002567 2.823351 2.373231 4.884858 3.929909 2.949604 2.379124 0.000000 5.050389 6.236298 6.980013 3.537413 3.997225 3.521680 2.186774 4.722645 2.183453 4.617061 5.115930 1.106917 4.181945 4.177729 2.752749 4.703273 3.951068 2.876299 4.902916 4.095542 6.137930 4.964975 6.474419 4.981155 4.323156 2.477448 4.825037 5.639099 2.512195 2.497213 4.159340 5.586174 6.214302 0.000000 5.496796 6.368291 7.407650 2.874251 3.351810 2.857637 2.195549 4.362683 2.196745 4.505612 5.077260 1.107482 2.950870 2.945776 2.802825 3.719822 3.459018 3.580723 4.563147 4.666550 6.728800 5.070945 7.383213 4.062183 3.892368 3.078291 4.678102 5.012984 2.531230 3.100785 4.440722 5.395594 6.097920 1.767926 0.000000 6.366320 7.170214 7.362711 3.716519 2.769485 2.189803 3.508707 4.883009 4.567921 4.094625 5.181507 4.152284 1.107570 3.608064 3.963835 2.180147 3.497315 5.383651 4.695713 6.237534 7.317069 5.940677 8.529161 2.380122 2.534281 4.332649 5.838054 4.914983 5.352819 5.244108 4.598947 4.219330 5.717602 5.172223 3.857759 0.000000 6.275041 6.437459 7.748923 3.255250 2.956479 2.199738 2.774371 4.740707 3.626122 4.445642 5.347688 2.899164 1.106002 2.945518 3.144768 2.176424 2.907762 4.451119 4.110818 5.326871 7.411633 5.176234 8.412659 3.085843 3.075879 3.833148 5.459367 5.001613 4.226603 4.504175 4.730201 4.965156 6.135508 3.833336 2.281646 1.777490 0.000000 5.546792 8.184932 7.386023 2.219284 2.995659 3.279201 3.657907 3.524949 2.777800 4.421572 4.670850 2.898925 2.992383 1.103592 4.578292 4.323695 4.829880 5.666435 6.049925 6.743038 6.872510 6.899405 7.810353 3.132672 4.349535 4.498607 3.975235 3.685364 2.905222 3.846476 4.892021 5.187260 5.456858 3.825707 2.277188 3.266828 2.171237 0.000000 4.978603 9.741733 6.959446 2.192509 3.558407 4.430894 4.740237 2.746544 2.855615 4.593887 4.228288 3.742782 4.554424 1.107004 5.926658 5.983160 6.420771 6.877477 7.687028 8.075189 6.350080 8.426721 7.213477 3.687144 5.445165 5.298402 2.818451 2.770765 2.539883 3.748857 5.164801 5.438559 4.905052 4.519714 3.458874 4.694931 3.895065 1.780855 0.000000 5.201336 9.561226 6.746052 2.202054 2.803189 3.725929 4.600498 2.832456 3.521504 4.033744 4.014856 4.156930 3.619029 1.106797 5.745148 5.134088 5.948487 6.949725 7.264807 8.108299 6.440312 8.237317 7.587189 2.419646 4.583303 5.238405 3.486376 2.468605 3.741797 4.356094 4.846931 4.592344 4.494510 5.176058 3.855664 3.382386 3.218401 1.784359 1.787966 0.000000 7.439994 5.312463 8.168575 5.387330 4.212780 2.863031 3.583675 6.620738 5.719933 5.109368 6.537787 4.787983 2.172306 5.653691 3.156592 1.110745 2.156818 4.371432 2.944444 4.822894 8.166125 4.232158 9.220645 4.243752 2.528961 4.251790 7.536108 6.911543 6.638190 6.166291 5.152192 5.090233 7.144596 5.501038 4.669872 2.436198 3.077618 5.151205 6.720084 5.686342 0.000000 8.174958 5.069669 9.280269 5.543896 4.780584 3.501301 3.981863 6.967534 5.790327 6.023064 7.259898 4.706134 2.190175 5.377453 3.398736 1.107464 2.168376 4.564249 2.707680 4.861388 9.112797 4.089901 10.117105 4.786133 3.707276 4.938526 7.777137 7.209081 6.493242 6.489422 6.138576 6.231010 7.963426 5.375001 4.193425 2.569093 2.460306 4.593546 6.341200 5.466297 1.773340 0.000000 6.220420 4.564383 7.576300 5.433886 5.223218 4.211593 2.721046 6.545808 4.308975 5.496175 6.417636 3.118826 4.938803 6.296936 2.174615 4.740369 3.434616 1.097471 3.895479 2.160808 6.905716 3.417380 7.102972 6.210317 4.454534 2.534714 6.819379 7.492093 4.919048 4.196219 4.687245 6.185031 7.438007 2.529558 3.742421 6.000674 5.027185 5.889611 6.857787 7.133314 5.242126 5.515893 0.000000 9.395807 2.736920 10.426310 7.244158 6.477018 4.953664 4.763971 8.693517 7.031806 7.432414 8.782524 5.633624 4.197380 7.354148 3.447252 2.723285 2.177411 3.897875 1.099851 3.444454 10.191802 2.179918 10.962658 6.773584 4.920726 5.476837 9.403778 9.157245 7.739478 7.528816 7.190963 7.658221 9.583251 5.875704 5.315525 4.857765 4.476091 6.530763 8.246617 7.668998 2.973353 2.511322 4.995324 0.000000 8.705577 2.604378 9.908072 7.654269 7.306786 6.004439 4.735751 8.907544 6.628207 7.732900 8.811434 5.230803 6.264770 8.278574 3.472963 5.467872 3.942759 2.191296 3.433905 1.093756 9.328854 2.169974 9.498656 8.153141 6.089158 4.799566 9.238517 9.780422 7.162768 6.666354 6.966704 8.274164 9.801021 4.655733 5.475467 7.314734 6.356503 7.643979 8.885061 9.048849 5.889783 5.931992 2.514430 4.339681 0.000000 2.666236 10.630407 3.177514 5.589683 5.740108 6.362923 5.851300 5.028825 5.007506 4.570529 4.097726 5.843336 7.868694 7.052780 6.998894 8.690080 8.277073 7.036624 9.376201 8.295659 2.159936 9.387708 1.103939 6.614806 6.446678 4.916593 4.804617 5.963326 5.402726 3.910044 3.904698 5.129155 4.550467 5.792399 6.901324 8.376226 8.107616 7.639266 7.206058 7.666923 8.861882 9.719853 6.223025 10.357350 8.573561 0.000000 2.652537 12.063361 3.184193 5.800490 6.223571 7.184548 6.883747 4.826235 5.462761 5.089062 4.084064 6.635075 8.613739 7.113691 8.201933 9.655078 9.428978 8.400378 10.632462 9.725160 2.160032 10.766976 1.103707 6.940207 7.392680 6.108236 4.357326 5.583858 5.631041 4.486281 4.774941 5.643444 4.279691 6.703097 7.584027 8.984973 8.750307 7.883522 7.062832 7.636950 9.875229 10.631778 7.628471 11.576441 10.068964 1.777719 0.000000 3.336589 12.112668 2.625691 6.644258 6.653418 7.461575 7.231961 5.764811 6.395131 5.262078 4.610192 7.356942 8.979281 8.094179 8.433352 9.859988 9.615112 8.589604 10.757399 9.844043 2.150604 10.862719 1.099377 7.339777 7.400110 6.302235 5.592483 6.488358 6.815065 5.353334 4.807152 5.527707 4.635394 7.448554 8.384498 9.318078 9.321871 8.820490 8.250442 8.526128 9.892309 10.910264 7.848250 11.681905 10.159193 1.801822 1.802411 0.000000 10.859628 0.989315 11.909464 9.030889 8.389109 6.850700 6.238599 10.474930 8.490789 9.180370 10.500691 6.980124 6.356820 9.250166 4.718707 4.969583 3.948308 4.408894 2.538765 3.244733 11.573622 1.987049 12.107069 8.860400 6.796304 6.739006 11.059091 11.082122 9.107647 8.855388 8.719718 9.475422 11.377153 6.861601 6.768242 7.139863 6.530405 8.398780 10.038063 9.725128 5.195458 4.844519 5.366165 2.373209 3.575391 11.341342 12.737607 12.778838 0.000000 0.4845759 0.1277639 0.1147143 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 272 272 272 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15752 LenP2D= 49577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.44D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 271 271 273 273 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.58335060131 -1001.66001221407 -0.076661612752 -1001.97244543678 -0.312433222718 -1000.86233621475 1.110109222038 -1001.96501352286 -1.102677308117 -1002.09237139526 -0.127357872393 -1002.09307940331 -0.000708008050 -1002.09345693978 -0.000377536471 -1002.09351138014 -0.000054440366 -1002.09352093241 -0.000009552267 -1002.09335815219 0.000162780224 -1002.09336726301 -0.000009110825 -1002.09336633373 0.000000929285 -1002.09336741166 -0.000001077935 -1002.09336743511 -0.000000023446 -1002.09336743597 -0.000000000859 -1002.09336743620 -0.000000000235 -1002.09336743624 -0.000000000040 -1002.09336744 18 9.980034129078e+02 -6.324116243246e+03 2.329489414274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 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. 4.32265707e-01 -7.93429973e-01 1.86509755e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006239117 0.002489881 0.017199803 0.026267368 0.006489851 0.000642156 -0.034710362 -0.001970138 -0.059973834 -0.007795829 -0.005346568 -0.000873947 -0.003300997 0.000924726 -0.003685936 0.000079356 -0.002529182 -0.005641310 -0.003356563 0.003700477 -0.003510102 0.002332687 -0.009421880 -0.000049695 -0.002817475 0.006400610 0.002525187 0.002735887 -0.000970824 -0.007865168 -0.006469990 0.000974239 0.002055525 -0.000323601 0.001110542 0.005283533 0.002523480 -0.002625878 0.001557190 0.006389252 -0.001370766 0.003899118 -0.007405632 0.002857462 -0.002290530 0.000881325 -0.010467898 -0.007863003 0.002520633 -0.003959823 -0.002038455 -0.002439987 0.003460381 0.003259840 -0.006356768 0.006020249 0.005635101 -0.001150587 0.000811788 0.000951074 0.021825263 0.004999853 0.041166264 0.000099785 0.001544113 0.000946589 -0.007700476 0.017879813 0.007654572 0.000060802 0.002347916 0.003248852 0.000268606 -0.003249560 0.003307705 0.003304139 -0.004533924 0.003374522 -0.000032452 0.001414569 -0.000608145 0.000952451 -0.003137409 -0.003249024 -0.001748492 -0.002533354 0.000972465 0.001868182 -0.000606878 -0.000067245 -0.001555171 -0.001482361 0.001834588 -0.000132905 -0.000433724 -0.002387088 0.002819541 0.000822998 0.001123180 0.000673363 0.001056336 -0.000509403 0.000707899 0.000165839 0.000012175 -0.001042916 -0.000045723 -0.001119863 0.003880974 0.003024210 -0.005068491 -0.000137875 -0.003514526 0.002704640 -0.003281837 -0.001528305 0.007081381 -0.003140908 -0.003580109 -0.006323749 -0.001445960 -0.000618593 0.000517189 0.000686660 0.001202979 -0.000445114 -0.003331878 0.002041650 0.001462187 0.006212533 -0.005920197 -0.004818361 0.003077180 0.003396699 0.001684971 0.002811844 -0.000911836 -0.000595101 0.000110603 -0.002746387 0.001030635 -0.000297746 -0.000909610 -0.001522088 0.000647476 -0.000721735 -0.000624792 0.059973834 0.008244022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.10797708697 -1002.10798308056 -0.000005993593 -1002.10798304855 0.000000032011 -1002.10798310635 -0.000000057807 -1002.10798311520 -0.000000008842 -1002.10798311675 -0.000000001551 -1002.10798311685 -0.000000000101 -1002.10798311687 -0.000000000019 -1002.10798312 8 9.970207731018e+02 -6.280196432677e+03 2.308108993601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797523 -18.787496 -18.755852 -10.025688 -9.961118 -9.954458 -9.910910 -9.908048 -9.906364 -9.900953 -9.900360 -9.900201 -9.899039 -9.898880 -9.898628 -9.898533 -9.896418 -9.892657 -9.892214 -9.891411 -9.887134 -9.884294 -9.881331 -0.999508 -0.963956 -0.923295 -0.789091 -0.774005 -0.735679 -0.711890 -0.695344 -0.684965 -0.669437 -0.660751 -0.643315 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0.299724 0.301707 0.314427 0.315331 0.320663 0.325301 0.335409 0.339207 0.343311 0.348971 0.352419 0.363921 0.366892 0.367549 0.375250 0.379256 0.389700 0.393988 0.396340 0.403435 0.410356 0.413780 0.416357 0.420086 0.426179 0.436280 0.438868 0.442565 0.449655 0.456809 0.462331 0.469949 0.479824 0.484415 0.498451 0.501792 0.507212 0.514764 0.523835 0.527316 0.544085 0.546367 0.564465 0.571846 0.575962 0.591860 0.606608 0.615088 0.627311 0.633206 0.641447 0.651551 0.657813 0.666294 0.696992 0.709900 0.715153 0.719227 0.737550 0.749187 0.754543 0.776352 0.797033 0.802578 0.816325 0.839052 0.858343 0.866444 0.876736 0.884568 0.896422 0.904785 0.908099 0.924797 0.945999 0.960682 0.970595 0.974087 0.979798 1.003712 1.006981 1.020352 1.033320 1.043967 1.051016 1.057741 1.067418 1.076909 1.083709 1.096992 1.107859 1.120393 1.122636 1.131519 1.146145 1.167695 1.190648 1.196577 1.210925 1.215434 1.221731 1.237570 1.239171 1.268088 1.276648 1.309534 1.330874 1.346581 1.349427 1.377388 1.441384 1.481418 1.495234 1.500397 1.552319 1.575293 1.659001 1.731996 1.786742 22.333706 22.377803 22.479524 22.534624 22.574235 22.584622 22.604542 22.610419 22.626291 22.643951 22.665346 22.677284 22.701533 22.705970 22.718006 22.725850 22.734811 22.741841 22.768157 22.807810 41.525086 41.527340 41.532703 29.115572 29.117031 29.117196 15.958079 15.956955 15.959571 15.954510 15.959518 15.954880 15.957014 15.953377 15.953464 15.954421 15.957796 15.956556 15.957214 15.954386 15.955501 15.955899 15.956871 15.956992 15.956737 15.956013 2.481734 2.581963 2.804882 1.359205 1.430213 1.450646 1.423581 1.486068 1.477153 1.586934 1.525421 1.523913 1.521888 1.447622 1.536193 1.439656 1.584523 1.300392 1.596886 1.469053 1.491822 1.437513 1.239525 1.317963 1.191018 1.142599 1.373832 1.246367 1.357257 1.571513 1.263860 1.164815 1.139994 1.267120 1.113953 1.208560 1.221434 1.309545 1.233441 1.223034 1.327804 1.605493 1.243764 1.356834 1.392129 1.468199 1.415137 1.364746 1.579813 1.732039 1.476391 1.352835 1.556215 1.487986 1.454003 1.463639 1.463400 1.736299 1.788321 2.422987 1.182641 1.621073 2.262667 1.373860 1.638617 1.445664 1.895070 1.130408 1.217391 1.190755 1.220561 1.426363 1.153894 1.521604 1.220507 1.193449 1.209698 1.203550 1.350469 1.218226 1.217838 1.306255 1.265586 1.280777 1.238095 1.360606 1.178285 1.140323 1.354490 1.265625 1.265766 1.225985 1.742120 1.275849 1.564339 1.354401 1.326568 1.474217 1.393924 1.539118 1.198220 1.340450 1.709665 1.452352 1.498772 1.494413 1.434523 1.365326 1.387142 1.407300 1.459846 1.440146 1.376760 1.595034 1.342912 1.656885 1.381594 1.624334 1.654240 1.596939 1.524987 1.879887 1.497546 1.492711 1.500242 1.769784 1.645021 1.890260 1.898496 1.852368 1.817496 2.223709 2.194907 1.673058 2.083063 2.110314 2.107288 1.878274 2.138443 1.858472 1.742809 2.063878 2.496242 1.987399 2.403038 2.244981 1.778968 2.449391 1.925210 2.251648 1.906556 2.552120 2.489107 2.198711 2.169809 2.159650 2.113497 2.143940 2.038824 2.278517 2.030219 1.964324 1.942246 2.006871 2.666314 2.559298 2.445120 2.544252 2.109077 2.310703 2.690212 2.173863 2.296053 2.355807 2.240104 2.358960 2.253972 2.247026 2.064033 2.268339 2.351772 2.350334 2.717619 2.606423 2.757856 2.688549 2.713549 2.662506 2.917526 2.767958 2.765595 2.819251 2.953039 2.847755 2.941824 2.865046 2.982868 2.991599 2.919909 2.856749 2.898620 2.795734 2.786174 2.761296 2.948066 2.929185 2.716524 2.739557 2.915420 2.762353 2.841180 2.875034 2.808768 2.707216 2.701787 2.772259 2.841755 2.763781 2.812738 2.950118 2.785307 2.770630 2.791797 2.810522 3.029556 2.883251 2.887344 2.965186 2.946035 3.194509 3.248192 3.275847 3.220794 5.144086 5.049700 4.993847 57.410124 57.405455 57.419629 57.414067 57.411226 57.408021 57.406157 57.388834 57.404141 57.408692 57.404897 57.395735 57.388626 57.395984 57.382551 57.388719 57.394551 57.388841 57.399907 57.387071 105.845445 105.845287 105.846906 9.970207731018D+02 PT9373.300S Sun Mar 4 07:46:07 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267036 -0.433248 -0.224440 0.406045 -0.150356 -0.099262 -0.234235 -0.602814 -0.519653 -0.575713 -0.013044 -0.519490 -0.496116 -0.800181 0.315896 -0.588517 0.355332 -0.404056 -0.615318 -0.408430 0.280112 0.313107 -0.779609 0.201371 0.207323 0.219909 0.235123 0.229702 0.206988 0.236011 0.232983 0.237355 0.270499 0.223596 0.225222 0.209258 0.207548 0.217566 0.219501 0.215469 0.224667 0.219181 0.242954 0.234108 0.254932 0.247371 0.249579 0.241541 0.351272 0.00000 -9.95446 -9.91091 -9.90805 -9.90636 -9.90095 -9.90036 -9.90020 -9.89904 -9.89888 -9.89863 -9.89853 -9.89642 -9.89266 -9.89221 -9.89141 -9.88713 -9.88429 -9.88133 -0.99951 -0.96396 -0.92329 -0.78909 -0.77401 -0.73568 -0.71189 -0.69534 -0.68496 -0.66944 -0.66075 -0.64331 -0.62275 -0.59683 -0.57322 -0.55631 -0.54786 -0.53430 -0.52720 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66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13243 0.85925 0.95157 0.90677 1.19456 1.02914 1.18566 0.40718 0.21854 0.39078 1.13231 0.85944 0.94845 0.90003 0.99786 1.21191 1.24285 0.25548 0.43324 0.45739 1.13254 0.85916 0.97584 0.85946 1.07317 1.25107 1.05108 0.39002 0.43289 0.22658 1.17439 0.81395 0.72313 0.50037 0.84776 0.85737 0.85578 -0.05816 -0.04282 -0.06162 1.17436 0.81393 0.71636 0.65327 0.86247 0.87586 0.86670 0.03547 0.08289 0.08408 1.17432 0.81401 0.71606 0.63582 0.86067 0.86600 0.89116 0.00777 0.01362 0.09158 1.17429 0.81392 0.71489 0.67964 0.86825 0.89801 0.86174 0.04223 0.15368 0.01867 1.17429 0.81407 0.72130 0.69483 0.87970 0.88553 0.90213 0.11739 0.18259 0.22186 1.17429 0.81412 0.71929 0.67023 0.86879 0.90386 0.88845 0.09909 0.18212 0.16955 1.17428 0.81410 0.72235 0.65224 0.84411 0.90361 0.91934 0.08252 0.19072 0.25662 1.17451 0.81397 0.74698 0.57943 0.93121 0.73946 0.85253 0.12072 -0.01503 0.05325 1.17430 0.81411 0.72100 0.65052 0.87261 0.91186 0.86979 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0.28562 0.51429 0.25216 0.51223 0.25540 0.51433 0.24675 0.51530 0.22951 0.51571 0.26689 0.51560 0.26442 0.51465 0.28265 0.51670 0.26637 0.51466 0.26404 0.51135 0.27135 0.51138 0.28029 0.51123 0.26548 0.51372 0.26509 0.51727 0.24723 0.51424 0.26281 0.51189 0.23927 0.50361 0.25252 0.50350 0.24967 0.50557 0.24929 0.48577 0.16340 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275878 -0.438962 -0.251815 0.389840 -0.165378 -0.071011 -0.225315 -0.593706 -0.489779 -0.559895 0.002961 -0.510982 -0.500623 -0.789878 0.313802 -0.584376 0.349597 -0.396902 -0.592648 -0.392991 0.285628 0.290719 -0.759018 0.197428 0.195580 0.216335 0.233887 0.221163 0.199830 0.233549 0.232369 0.238923 0.255186 0.217402 0.219974 0.202699 0.216921 0.221298 0.217303 0.208325 0.223287 0.221196 0.235500 0.222942 0.248842 0.243872 0.246825 0.245136 0.350838 0.00000 1.88974128e-01 -9.08630677e-01 2.01614852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4803 -2.3095 0.5125 2.4139 -141.6457 -134.2269 -139.8180 -6.9326 -19.1428 8.8451 -3.0822 4.3366 -1.2545 -6.9326 -19.1428 8.8451 113.3883 30.7835 -3.7183 -25.0479 -65.4627 -1.6612 26.9460 -4.6607 14.1962 -22.9900 -8921.9594 -2167.3743 -991.2742 -291.4675 -695.3585 -47.1388 1.0606 -8.4973 -36.0664 -1950.5669 -1813.2857 -535.0245 137.9974 -23.9492 69.3054 0 -1002.1079831 6.375E-9 1.029E-5 -2.291531,3.224193,-0.9326621,-5.1542139,-14.2321775,6.5760897 C01 [X(C20H26O3)] 0.1889741 -0.9086307 0.2016149 @ -0.000021206 0.000007851 -0.000021654 -0.000005077 -0.000013385 -0.000009906 0.000016957 0.000015880 0.000038251 -0.000000423 -0.000012921 0.000010902 0.000014574 0.000031493 -0.000005861 -0.000021656 -0.000000044 -0.000014917 -0.000020739 0.000004095 0.000026406 0.000001678 0.000002269 -0.000010817 0.000012307 -0.000004776 -0.000001793 -0.000018035 -0.000010240 -0.000016514 -0.000000160 0.000030681 0.000027493 -0.000007820 -0.000000438 -0.000022139 0.000008245 -0.000014801 -0.000006654 -0.000012265 0.000005440 -0.000006898 0.000020664 -0.000008194 -0.000004404 -0.000005261 -0.000000740 0.000007418 -0.000009593 -0.000002559 0.000002447 -0.000010548 -0.000003675 0.000000664 0.000011701 -0.000012130 -0.000009101 0.000012883 0.000002050 0.000003852 0.000009250 -0.000018725 -0.000017206 0.000010910 -0.000001638 0.000001074 0.000005756 -0.000021621 -0.000000655 -0.000008383 0.000001860 -0.000002885 -0.000000474 -0.000000732 0.000000135 0.000009540 -0.000002267 -0.000006318 0.000001068 0.000004605 0.000000072 -0.000005628 -0.000005436 0.000010805 0.000003452 0.000000097 0.000001593 -0.000002938 0.000002253 0.000005069 0.000000722 0.000003008 0.000014761 0.000002616 0.000010934 0.000002136 0.000004177 -0.000000186 -0.000002396 0.000000790 -0.000004326 0.000004339 0.000007192 -0.000003503 0.000000097 -0.000002812 0.000000823 -0.000001989 -0.000005843 0.000003161 -0.000007856 -0.000001987 -0.000003343 0.000001282 -0.000002232 -0.000001158 -0.000001752 -0.000000760 -0.000001053 -0.000001710 -0.000007145 -0.000000803 -0.000008593 -0.000003222 0.000000716 -0.000010967 0.000004940 -0.000002637 0.000001808 -0.000003576 -0.000001280 -0.000001613 0.000004354 -0.000007913 -0.000000067 0.000005708 0.000014191 0.000005741 0.000006743 0.000008991 0.000012261 0.000001579 0.000011788 0.000013800 -0.000000022 -0.000001662 0.000002262 288.2121999999998 AuxInfo=1/0/N:23,14,16,20,13,18,12,9,19,10,8,21,17,22,11,15,7,6,5,4,3,2,1/CRV:4.3,6.3,9.3,12.3,13.3,14.3,16.3,21.1/rA:49OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s1s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s1s3;s2s19s20;s21;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000266198 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:23,14,16,20,13,18,12,9,19,10,8,21,17,22,11,15,7,6,5,4,3,2,1/CRV:4.3,6.3,9.3,12.3,13.3,14.3,16.3,21.1/rA:49OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s1s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s1s3;s2s19s20;s21;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12875.inp" -scrdir="/scratch/" chk=000266198-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266198 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000330 0.000068 0.104284 0.024708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.774378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1972.9586446427 282 656 282 85 85 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:23,14,16,20,13,18,12,9,19,10,8,21,17,22,11,15,7,6,5,4,3,2,1/CRV:4.3,6.3,9.3,12.3,13.3,14.3,16.3,21.1/rA:49OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s1s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s1s3;s2s19s20;s21;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.314550 0.000000 2.335626 11.408244 0.000000 3.349967 8.669574 5.187730 0.000000 3.599185 8.098275 4.837714 1.572094 0.000000 4.698723 6.587078 5.843621 2.668556 1.556148 0.000000 4.718369 5.781507 6.139489 3.066651 2.587170 1.556864 0.000000 2.464275 10.082881 4.233601 1.559955 2.432199 3.878542 4.339452 0.000000 3.406478 7.990264 5.517794 1.558798 2.565658 3.019081 2.560520 2.560601 0.000000 2.521071 8.803677 3.328604 2.475692 1.559843 2.590024 3.266199 2.477067 3.147167 0.000000 1.507930 10.077055 2.773633 2.494902 2.491982 3.859955 4.346295 1.543036 3.216971 1.552216 0.000000 4.624277 6.475830 6.511171 2.585481 2.973680 2.569685 1.557792 3.929115 1.544300 3.810342 4.393609 0.000000 6.081546 6.286894 7.268933 3.433327 2.606813 1.549657 2.545629 4.797622 3.922826 3.951754 5.096217 3.228923 0.000000 4.768145 8.996165 6.588452 1.547440 2.614237 3.417361 3.939430 2.543013 2.552227 3.854462 3.821931 3.223235 3.498218 0.000000 6.177259 4.252587 7.460010 4.501362 3.948095 2.562533 1.531069 5.849955 3.919656 4.659407 5.848724 2.551939 2.900607 5.120780 0.000000 7.226086 5.017336 8.263509 4.851301 3.941625 2.536988 3.038935 6.232715 5.055065 5.059492 6.369978 4.001649 1.542360 4.970463 2.570458 0.000000 7.234011 3.768520 8.384004 5.184322 4.451856 2.920682 2.590167 6.605756 4.921115 5.373766 6.671536 3.580117 2.554208 5.517250 1.422392 1.526363 0.000000 6.730418 3.692446 8.025330 5.500720 5.119542 3.865679 2.544675 6.762178 4.587054 5.605794 6.692568 3.202739 4.313552 6.204420 1.420601 3.857017 2.442127 0.000000 8.549278 2.478205 9.651557 6.568021 5.868904 4.331631 3.878991 8.005555 6.193412 6.742301 8.058854 4.754062 3.850522 6.827382 2.454607 2.539582 1.418242 2.798026 0.000000 8.123457 2.405542 9.335737 6.822386 6.392591 5.024248 3.857999 8.133887 5.934043 6.927821 8.073562 4.484614 5.197849 7.397433 2.475706 4.374557 2.849125 1.406035 2.448340 0.000000 1.398849 11.007032 1.252795 4.658007 4.619883 5.614433 5.650774 3.733641 4.713576 3.241625 2.469963 5.788697 7.074877 6.097881 7.012735 8.103439 8.075362 7.467044 9.340082 8.813737 0.000000 8.939444 1.409532 10.078168 7.274862 6.701492 5.203532 4.373962 8.677298 6.621733 7.414561 8.673997 5.123542 5.000630 7.660213 2.844028 3.846808 2.460922 2.425657 1.411159 1.413497 9.668331 0.000000 2.393102 11.444261 2.471241 5.661773 5.815000 6.659228 6.382715 4.819686 5.351628 4.534840 3.796648 6.374602 8.152272 7.094169 7.645362 9.094472 8.850378 7.842040 10.028019 9.143769 1.514729 10.160838 0.000000 4.288697 8.680166 5.254646 2.176923 1.112108 2.168317 3.511454 2.770561 3.495129 2.173994 2.932124 3.907695 2.680870 2.690983 4.709216 4.086714 4.932375 5.989737 6.324126 7.181751 5.233350 7.316553 6.556033 0.000000 4.963804 6.566168 5.672910 3.556228 2.155268 1.113384 2.166858 4.517885 3.934010 2.646151 4.140810 3.500142 2.141645 4.416600 2.844177 2.650257 3.056349 4.065447 4.356546 5.121163 5.637790 5.232513 6.725715 2.574112 0.000000 4.134284 6.186701 5.400524 3.393760 2.863935 2.176310 1.111391 4.355858 2.750821 2.970287 4.032943 2.151324 3.483144 4.573656 2.144451 3.919797 3.362570 2.706294 4.530820 4.073034 4.888853 4.815073 5.512891 3.893382 2.409089 0.000000 2.481132 10.603269 4.512969 2.233248 3.407862 4.732980 4.914751 1.104840 2.696182 3.364405 2.200416 4.221585 5.653989 3.016430 6.412397 7.062503 7.291226 7.169160 8.655282 8.550749 3.781688 9.211396 4.587751 3.844074 5.435115 4.865080 0.000000 3.321573 10.768262 4.710645 2.193321 2.865841 4.382033 5.114314 1.107778 3.490056 3.062038 2.169894 4.758907 5.064549 2.606467 6.578556 6.570176 7.161465 7.609579 8.571416 8.948020 4.429447 9.368806 5.618962 2.760900 4.982772 5.247710 1.783840 0.000000 3.906915 8.588731 6.174833 2.185236 3.520477 4.037433 3.523438 2.912488 1.108708 4.115174 3.869903 2.188639 4.734492 2.678009 4.732175 5.876563 5.713068 5.264837 6.909675 6.546264 5.256778 7.269542 5.727909 4.317870 5.006546 3.755385 2.663356 3.752853 0.000000 2.598962 8.278612 4.719686 2.192272 2.886196 3.404606 2.812978 2.651647 1.107857 2.885184 2.837386 2.174795 4.602331 3.490414 4.203107 5.635013 5.370185 4.678856 6.617778 6.070594 3.811212 6.914553 4.315375 3.912653 4.091347 2.541980 2.670572 3.732488 1.774410 0.000000 2.475287 8.253599 3.300743 2.984882 2.207327 2.691648 2.872515 3.157073 3.103138 1.105583 2.176516 3.556551 4.220503 4.468608 4.189439 5.096852 5.102583 4.922228 6.394700 6.250810 3.040196 6.884584 4.093447 3.070250 2.638278 2.238245 3.827016 3.954116 4.121955 2.572226 0.000000 3.232223 9.166449 3.269364 3.415808 2.225299 3.052298 3.977706 3.302698 4.225422 1.103294 2.213389 4.760676 4.282476 4.632407 5.205827 5.269198 5.739301 6.201729 7.063544 7.442906 3.585950 7.814450 4.981786 2.404796 2.737706 3.673543 4.248877 3.623793 5.200394 3.975226 1.775127 0.000000 2.103249 10.992200 2.435471 3.396236 3.242616 4.654070 5.325676 2.225439 4.290631 2.217250 1.103300 5.464079 5.810147 4.531344 6.796464 7.092360 7.527548 7.684789 8.917984 9.047420 2.556625 9.595051 4.003979 3.368487 4.788003 5.002566 2.823351 2.373230 4.884857 3.929909 2.949604 2.379124 0.000000 5.050389 6.236298 6.980014 3.537413 3.997225 3.521680 2.186774 4.722645 2.183454 4.617061 5.115931 1.106917 4.181945 4.177729 2.752749 4.703273 3.951068 2.876299 4.902916 4.095542 6.137930 4.964975 6.474419 4.981155 4.323157 2.477448 4.825037 5.639098 2.512196 2.497214 4.159340 5.586174 6.214301 0.000000 5.496796 6.368292 7.407650 2.874250 3.351811 2.857637 2.195548 4.362683 2.196745 4.505612 5.077260 1.107482 2.950870 2.945776 2.802825 3.719822 3.459018 3.580723 4.563147 4.666550 6.728800 5.070945 7.383212 4.062183 3.892368 3.078290 4.678101 5.012983 2.531230 3.100785 4.440721 5.395594 6.097919 1.767925 0.000000 6.366320 7.170214 7.362711 3.716519 2.769485 2.189802 3.508707 4.883009 4.567920 4.094625 5.181508 4.152283 1.107569 3.608064 3.963835 2.180146 3.497315 5.383651 4.695713 6.237533 7.317069 5.940677 8.529161 2.380122 2.534282 4.332649 5.838054 4.914983 5.352819 5.244108 4.598947 4.219330 5.717601 5.172222 3.857758 0.000000 6.275042 6.437459 7.748924 3.255250 2.956480 2.199739 2.774372 4.740708 3.626123 4.445642 5.347689 2.899165 1.106002 2.945518 3.144768 2.176423 2.907762 4.451120 4.110818 5.326871 7.411634 5.176235 8.412660 3.085843 3.075879 3.833149 5.459368 5.001613 4.226604 4.504176 4.730202 4.965157 6.135508 3.833337 2.281646 1.777490 0.000000 5.546791 8.184933 7.386023 2.219284 2.995659 3.279201 3.657907 3.524949 2.777799 4.421572 4.670849 2.898925 2.992383 1.103592 4.578292 4.323695 4.829880 5.666436 6.049925 6.743037 6.872510 6.899405 7.810352 3.132671 4.349535 4.498607 3.975234 3.685363 2.905222 3.846475 4.892021 5.187260 5.456857 3.825707 2.277188 3.266827 2.171237 0.000000 4.978603 9.741732 6.959446 2.192510 3.558407 4.430893 4.740237 2.746544 2.855614 4.593887 4.228289 3.742782 4.554424 1.107004 5.926658 5.983160 6.420771 6.877477 7.687028 8.075188 6.350079 8.426721 7.213477 3.687144 5.445166 5.298401 2.818451 2.770765 2.539882 3.748857 5.164800 5.438558 4.905051 4.519714 3.458873 4.694931 3.895065 1.780855 0.000000 5.201336 9.561226 6.746053 2.202054 2.803190 3.725929 4.600498 2.832456 3.521504 4.033745 4.014856 4.156930 3.619029 1.106796 5.745149 5.134088 5.948487 6.949726 7.264807 8.108299 6.440313 8.237318 7.587189 2.419647 4.583304 5.238405 3.486376 2.468605 3.741797 4.356094 4.846931 4.592345 4.494510 5.176058 3.855664 3.382386 3.218402 1.784358 1.787966 0.000000 7.439994 5.312464 8.168575 5.387329 4.212779 2.863030 3.583675 6.620738 5.719933 5.109367 6.537786 4.787982 2.172305 5.653690 3.156592 1.110745 2.156818 4.371432 2.944443 4.822893 8.166125 4.232157 9.220645 4.243751 2.528960 4.251790 7.536107 6.911542 6.638190 6.166290 5.152192 5.090233 7.144595 5.501038 4.669871 2.436198 3.077617 5.151205 6.720083 5.686342 0.000000 8.174958 5.069669 9.280270 5.543896 4.780585 3.501301 3.981863 6.967534 5.790327 6.023064 7.259899 4.706134 2.190175 5.377453 3.398737 1.107464 2.168376 4.564250 2.707681 4.861387 9.112797 4.089902 10.117105 4.786133 3.707276 4.938527 7.777137 7.209081 6.493243 6.489422 6.138576 6.231010 7.963425 5.375001 4.193425 2.569092 2.460306 4.593546 6.341200 5.466297 1.773341 0.000000 6.220419 4.564383 7.576300 5.433885 5.223218 4.211592 2.721045 6.545807 4.308975 5.496175 6.417635 3.118825 4.938803 6.296936 2.174614 4.740369 3.434615 1.097470 3.895479 2.160808 6.905716 3.417380 7.102972 6.210316 4.454534 2.534713 6.819378 7.492092 4.919048 4.196219 4.687244 6.185030 7.438006 2.529557 3.742420 6.000673 5.027185 5.889610 6.857787 7.133314 5.242125 5.515893 0.000000 9.395807 2.736920 10.426311 7.244158 6.477019 4.953665 4.763971 8.693518 7.031807 7.432415 8.782525 5.633624 4.197380 7.354148 3.447253 2.723285 2.177411 3.897875 1.099851 3.444454 10.191802 2.179918 10.962658 6.773584 4.920726 5.476838 9.403778 9.157245 7.739479 7.528816 7.190963 7.658221 9.583251 5.875704 5.315525 4.857765 4.476091 6.530763 8.246617 7.668998 2.973353 2.511323 4.995324 0.000000 8.705577 2.604378 9.908073 7.654268 7.306787 6.004440 4.735751 8.907545 6.628208 7.732900 8.811435 5.230803 6.264771 8.278575 3.472963 5.467872 3.942759 2.191295 3.433904 1.093756 9.328854 2.169974 9.498656 8.153141 6.089158 4.799567 9.238517 9.780422 7.162769 6.666355 6.966704 8.274164 9.801021 4.655733 5.475467 7.314734 6.356504 7.643979 8.885060 9.048850 5.889783 5.931992 2.514431 4.339680 0.000000 2.666236 10.630407 3.177515 5.589682 5.740108 6.362923 5.851299 5.028825 5.007506 4.570529 4.097727 5.843335 7.868694 7.052780 6.998894 8.690080 8.277073 7.036624 9.376200 8.295659 2.159936 9.387708 1.103940 6.614806 6.446678 4.916592 4.804617 5.963326 5.402726 3.910044 3.904697 5.129155 4.550467 5.792399 6.901323 8.376226 8.107616 7.639266 7.206057 7.666923 8.861881 9.719853 6.223025 10.357350 8.573562 0.000000 2.652537 12.063361 3.184193 5.800490 6.223571 7.184549 6.883747 4.826235 5.462761 5.089063 4.084064 6.635075 8.613739 7.113691 8.201933 9.655078 9.428978 8.400378 10.632462 9.725160 2.160032 10.766976 1.103707 6.940208 7.392680 6.108236 4.357326 5.583858 5.631041 4.486281 4.774941 5.643444 4.279692 6.703098 7.584027 8.984973 8.750308 7.883522 7.062832 7.636950 9.875229 10.631778 7.628470 11.576441 10.068964 1.777719 0.000000 3.336589 12.112668 2.625691 6.644258 6.653417 7.461575 7.231961 5.764810 6.395131 5.262078 4.610192 7.356941 8.979282 8.094179 8.433352 9.859988 9.615112 8.589604 10.757399 9.844043 2.150603 10.862719 1.099377 7.339777 7.400110 6.302235 5.592483 6.488358 6.815065 5.353335 4.807152 5.527707 4.635394 7.448555 8.384498 9.318078 9.321872 8.820490 8.250442 8.526128 9.892308 10.910264 7.848250 11.681905 10.159194 1.801822 1.802411 0.000000 10.859628 0.989315 11.909464 9.030888 8.389109 6.850700 6.238598 10.474930 8.490790 9.180370 10.500691 6.980124 6.356819 9.250166 4.718707 4.969583 3.948307 4.408894 2.538764 3.244733 11.573622 1.987049 12.107068 8.860400 6.796304 6.739006 11.059091 11.082122 9.107647 8.855388 8.719718 9.475422 11.377152 6.861601 6.768242 7.139863 6.530404 8.398780 10.038062 9.725128 5.195458 4.844519 5.366165 2.373209 3.575391 11.341341 12.737606 12.778838 0.000000 C20H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:23,14,16,20,13,18,12,9,19,10,8,21,17,22,11,15,7,6,5,4,3,2,1/CRV:4.3,6.3,9.3,12.3,13.3,14.3,16.3,21.1/rA:49OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s1s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s1s3;s2s19s20;s21;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4845759 0.1277639 0.1147143 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= 18145 NPrTT= 91512 LenC2= 15752 LenP2D= 49577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.44D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 275 275 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.61363823284 -1001.64580821538 -0.032169982533 -1001.93281965076 -0.287011435387 -1000.69828091387 1.234538736894 -1001.97398450445 -1.275703590579 -1002.10513342921 -0.131148924758 -1002.10762371686 -0.002490287652 -1002.10801299938 -0.000389282522 -1002.10807171121 -0.000058711833 -1002.10807890489 -0.000007193676 -1002.10793099231 0.000147912578 -1002.10793964332 -0.000008651006 -1002.10793765670 0.000001986617 -1002.10793991742 -0.000002260718 -1002.10794000158 -0.000000084162 -1002.10794000337 -0.000000001789 -1002.10794000347 -0.000000000106 -1002.10794000351 -0.000000000038 -1002.10794000347 0.000000000042 -1002.10794000 19 9.970209927915e+02 -6.280196571692e+03 2.308108994254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261076 IEndB= 261076 NGot= 402653184 MDV= 402488555 LenX= 402488555 LenY= 402408590 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652408 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= 760000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.35D+02 1.05D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 9.77D+01 2.90D+00. 147 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.22D-01 5.85D-02. 147 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.26D-04 8.01D-04. 81 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.63D-08 8.97D-06. 4 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.90D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.15D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 675 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.618 5.443 206.726 5.639 -17.565 172.452 413.062 7.342 363.556 3.709 -50.255 328.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9554.300S Sun Mar 4 08:26:10 2018 -18.79752 -18.78750 -18.75584 -10.02568 -9.96112 -9.95445 -9.91092 -9.90803 -9.90636 -9.90096 -9.90037 -9.90020 -9.89904 -9.89889 -9.89863 -9.89853 -9.89642 -9.89265 -9.89222 -9.89142 -9.88714 -9.88429 -9.88131 -0.99950 -0.96396 -0.92329 -0.78909 -0.77400 -0.73568 -0.71189 -0.69534 -0.68497 -0.66944 -0.66075 -0.64331 -0.62275 -0.59683 -0.57322 -0.55631 -0.54787 -0.53430 -0.52720 -0.49948 -0.48748 -0.47457 -0.45642 -0.44435 -0.44019 -0.42782 -0.42440 -0.41145 -0.40695 -0.39551 -0.39288 -0.38468 -0.38016 -0.37477 -0.37355 -0.36431 -0.36278 -0.35507 -0.35134 -0.34810 -0.34412 -0.33490 -0.33041 -0.32844 -0.32133 -0.31759 -0.31424 -0.30388 -0.30279 -0.29675 -0.29420 -0.28913 -0.27427 -0.27026 -0.26921 -0.25783 -0.25124 -0.24915 -0.24230 -0.22198 -0.21501 -0.18589 -0.04156 -0.03442 -0.01828 0.03486 0.04611 0.06722 0.07687 0.08400 0.08938 0.09400 0.09498 0.09937 0.10798 0.11323 0.11825 0.12491 0.13046 0.13414 0.13789 0.14066 0.14287 0.14647 0.14754 0.14861 0.15290 0.15859 0.16109 0.16642 0.17130 0.17407 0.17861 0.18255 0.18325 0.18496 0.19251 0.19604 0.19914 0.20365 0.20853 0.21035 0.21270 0.22605 0.23318 0.24053 0.24247 0.24865 0.24988 0.25445 0.25806 0.26726 0.26958 0.27480 0.28024 0.28244 0.29306 0.29971 0.30170 0.31443 0.31533 0.32066 0.32530 0.33542 0.33921 0.34331 0.34897 0.35241 0.36391 0.36690 0.36757 0.37526 0.37925 0.38970 0.39398 0.39636 0.40344 0.41035 0.41376 0.41637 0.42007 0.42619 0.43630 0.43884 0.44257 0.44964 0.45680 0.46234 0.46994 0.47982 0.48441 0.49845 0.50179 0.50722 0.51477 0.52384 0.52733 0.54411 0.54637 0.56447 0.57183 0.57598 0.59187 0.60661 0.61511 0.62732 0.63322 0.64146 0.65154 0.65785 0.66629 0.69699 0.70989 0.71513 0.71924 0.73758 0.74921 0.75456 0.77632 0.79704 0.80256 0.81631 0.83905 0.85835 0.86645 0.87674 0.88457 0.89642 0.90479 0.90810 0.92480 0.94601 0.96069 0.97062 0.97408 0.97980 1.00371 1.00699 1.02037 1.03333 1.04398 1.05103 1.05775 1.06741 1.07690 1.08370 1.09699 1.10786 1.12038 1.12264 1.13153 1.14614 1.16771 1.19066 1.19657 1.21093 1.21545 1.22172 1.23757 1.23917 1.26808 1.27665 1.30953 1.33088 1.34658 1.34943 1.37739 1.44139 1.48140 1.49523 1.50039 1.55233 1.57529 1.65900 1.73199 1.78676 22.33370 22.37781 22.47953 22.53462 22.57424 22.58462 22.60454 22.61042 22.62630 22.64395 22.66535 22.67728 22.70153 22.70597 22.71801 22.72585 22.73481 22.74184 22.76815 22.80780 41.52508 41.52734 41.53271 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275943 -0.438958 -0.251852 0.390234 -0.165619 -0.070676 -0.225851 -0.593890 -0.489546 -0.559895 0.003121 -0.511139 -0.500566 -0.789901 0.314301 -0.584350 0.349440 -0.397139 -0.592654 -0.392951 0.285714 0.290700 -0.759039 0.197342 0.195529 0.216411 0.233891 0.221167 0.199789 0.233486 0.232352 0.238931 0.255172 0.217454 0.220032 0.202678 0.216903 0.221284 0.217300 0.208283 0.223300 0.221202 0.235509 0.222953 0.248824 0.243878 0.246827 0.245128 0.350836 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 O O O C C C C C C C C C C C C C C C C C C C C -0.275943 -0.088122 -0.251852 0.390234 0.031723 0.124853 -0.009439 -0.138833 -0.056272 -0.088612 0.258294 -0.073654 -0.080985 -0.143034 0.314301 -0.139848 0.349440 -0.161630 -0.369701 -0.144128 0.285714 0.290700 -0.023205 0.00000 -2.06225026e-01 8.84058388e-01 2.78161822e-01 2.71618073e+02 5.44313326e+00 2.06725915e+02 5.63934296e+00 -1.75652151e+01 1.72451901e+02 -43.6679 -16.5714 -4.3860 -1.8030 -0.0008 -0.0007 0.0007 19.3187 33.0291 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.6395 19.2369 32.9167 47.7597 59.9765 81.5843 108.5778 155.1995 161.6335 166.2559 192.0952 205.9226 217.3157 226.4861 243.3079 267.4444 276.8433 302.7923 329.0133 347.1627 352.0956 373.1541 394.1206 408.7199 414.5412 437.9441 451.5638 463.0353 484.6649 502.4449 554.7353 563.6578 567.8072 584.5153 590.5499 606.9158 648.3076 681.7497 710.3693 720.3521 721.7600 765.1022 785.7394 802.3686 826.2171 839.3459 843.2981 870.6765 876.8311 887.5936 913.8688 932.1616 933.9214 949.7878 959.1355 965.9163 974.6690 990.9555 999.6376 1012.2770 1034.3659 1040.5515 1048.3212 1051.3245 1061.9138 1076.1910 1100.5581 1118.9072 1123.5427 1131.2192 1134.7282 1149.2492 1169.3025 1175.6966 1181.8904 1197.6727 1200.8523 1206.8904 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