Gaussian 09 GINC-KIMIK2031 CBGUSER 000066435 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 327.1633609999998 0 1 AuxInfo=1/0/N:17,19,23,16,21,13,15,14,12,22,20,24,18,10,9,8,11,7,6,3,4,5,2,1/E:(20,21)/CRV:3.3,5.3,10.3,11.3,12.3,13.3,22.1,24.4/rA:49P4OOOO1OCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s8;s9;s2s7;s7;s8;s10s12;s11s13;s9;s7;s10;s16;s18s19;s18;s20;s21;s6s22s23;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23113.inp" -scrdir="/scratch/" chk=000066435.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000066435 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 31 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 4 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 23 23 2 3 4 5 11 47 48 24 49 8 11 12 17 9 13 25 10 16 26 14 18 27 15 28 14 29 30 15 31 32 33 34 35 36 19 37 38 39 40 41 20 21 20 42 43 22 23 44 24 45 24 46 1.6203 1.6172 1.6171 1.5007 1.4145 0.9809 0.9809 1.3602 0.9727 1.5419 1.5406 1.5335 1.5503 1.5285 1.5261 1.103 1.5589 1.5298 1.0977 1.5526 1.5263 1.1012 1.5413 1.0975 1.5409 1.0979 1.0967 1.5397 1.0947 1.0958 1.0966 1.0961 1.0951 1.0955 1.5257 1.0957 1.0977 1.0963 1.0931 1.0944 1.4123 1.4061 1.5094 1.0976 1.0968 1.4061 1.3966 1.0857 1.3917 1.0882 1.3888 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 24 8 8 8 11 11 12 7 7 7 9 9 13 8 8 8 10 10 16 9 9 9 14 14 18 2 2 2 7 7 15 7 7 7 14 14 29 8 8 8 15 15 31 10 10 10 12 12 33 11 11 11 13 13 35 9 9 9 19 19 37 7 7 7 39 39 40 10 10 20 16 16 16 20 20 42 18 18 19 18 18 23 20 20 24 21 21 24 6 6 22 1 1 1 1 1 1 2 3 4 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 5 4 5 5 11 47 48 49 11 12 17 12 17 17 9 13 25 13 25 25 10 16 26 16 26 26 14 18 27 18 27 27 7 15 28 15 28 28 14 29 30 29 30 30 15 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 20 21 21 20 42 43 42 43 43 19 22 22 23 44 44 24 45 45 24 46 46 22 23 23 103.6974 102.9824 114.9318 103.2945 115.3173 114.9901 118.5716 118.9293 118.9244 108.9199 99.2952 108.1244 114.7927 114.8714 110.3343 109.2704 112.1797 103.4586 108.5621 119.347 106.823 105.9735 108.6605 112.5909 109.5129 108.97 109.6088 107.4646 111.2167 111.2497 107.5467 115.0805 106.2343 104.9114 113.0603 111.7739 108.4993 103.9918 110.1035 109.3262 111.8486 109.9064 110.7083 108.3091 109.6435 106.2411 104.0009 111.9798 111.5293 111.2475 110.5117 107.6086 113.5704 109.7566 110.207 109.9561 106.9425 106.1117 106.2322 112.5312 110.4326 109.3752 110.6845 107.61 109.8274 111.2823 110.0546 108.802 109.914 106.9081 110.5508 112.7835 112.481 106.7294 107.028 106.9166 120.5114 121.1598 118.1939 114.0232 108.9792 108.6015 107.8088 109.7958 107.4303 122.3502 119.8832 117.7245 121.2885 121.1868 117.5231 120.8373 119.7909 119.3717 120.1007 119.1604 120.7384 120.1693 120.1782 119.6516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D167 3 4 5 2 4 5 2 3 5 1 1 1 49 49 11 11 11 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 11 11 11 17 17 17 8 8 8 11 11 11 12 12 12 7 7 7 13 13 13 25 25 25 7 7 7 9 9 9 25 25 25 8 8 8 16 16 16 26 26 26 8 8 8 10 10 10 26 26 26 9 9 9 18 18 18 27 27 27 9 9 14 14 27 27 2 2 2 7 7 7 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 37 37 37 38 38 38 10 10 21 21 10 10 20 20 16 16 42 42 43 43 18 18 19 19 18 18 44 44 20 20 45 45 21 21 46 46 1 1 1 1 1 1 1 1 1 2 2 2 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 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 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 3 3 3 4 4 4 11 11 11 24 24 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 11 11 11 47 47 47 48 48 48 7 15 28 22 23 9 13 25 9 13 25 9 13 25 2 15 28 2 15 28 2 15 28 14 29 30 14 29 30 14 29 30 39 40 41 39 40 41 39 40 41 10 16 26 10 16 26 10 16 26 15 31 32 15 31 32 15 31 32 14 18 27 14 18 27 14 18 27 19 37 38 19 37 38 19 37 38 12 33 34 12 33 34 12 33 34 20 21 20 21 20 21 13 35 36 13 35 36 13 35 36 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 20 42 43 20 42 43 20 42 43 19 22 19 22 23 44 23 44 18 22 18 22 18 22 24 45 24 45 24 46 24 46 6 23 6 23 6 22 6 22 173.2291 65.8264 -59.9955 175.1268 -77.7045 48.5944 -173.6438 78.6478 -47.8596 176.9342 59.9966 -60.6295 -179.924 -0.2649 177.4679 47.5441 -64.7187 -62.3995 167.6766 55.4139 59.8566 -70.0673 177.67 -163.2699 -41.8325 75.1935 81.6858 -156.8768 -39.8507 -42.3519 79.0855 -163.8885 55.7311 -64.6108 178.3312 165.5511 45.2093 -71.8487 -69.8499 169.8082 52.7502 179.7167 -60.8838 60.1389 68.5597 -172.0408 -51.0181 -58.6492 60.7503 -178.227 61.4803 -177.7134 -58.2209 -177.3507 -56.5444 62.9481 -57.3623 63.444 -177.0635 -34.7969 -155.0226 84.319 -160.2389 79.5355 -41.1229 79.3433 -40.8824 -161.5408 -53.7334 176.5607 62.1969 -176.7468 53.5473 -60.8165 65.908 -63.7979 -178.1617 174.206 53.6665 -64.6582 -65.1651 174.2953 55.9706 53.5312 -67.0084 174.6669 50.3349 -73.1937 170.2931 177.993 54.4645 -62.0488 -66.4006 170.0709 53.5577 -23.5824 160.718 -151.2239 33.0765 92.4132 -83.2864 143.7448 24.0844 -96.1858 21.4537 -98.2068 141.5231 -96.1122 144.2273 23.9572 -51.8535 71.5661 -173.6468 69.4165 -167.1639 -52.3769 -175.0584 -51.6388 63.1483 8.1199 129.8178 -111.7857 128.8387 -109.4635 8.933 -111.6883 10.0096 128.4061 45.0186 -75.4713 167.7865 167.0474 46.5575 -70.1847 -76.2017 163.3084 46.5661 4.0495 -178.3637 179.8744 -2.5389 177.9305 -1.5944 2.134 -177.391 -14.7178 167.6459 106.4246 -71.2117 -136.8313 45.5324 1.5012 -178.6422 179.1981 -0.9452 -0.6369 179.6107 178.9048 -0.8476 179.6995 0.0385 -0.1578 -179.8188 179.8615 -0.4776 -0.3901 179.2708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 19701 NPrTT= 98481 LenC2= 16483 LenP2D= 51390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00215 0.00243 0.00280 0.00340 0.00493 0.00557 0.00633 0.00790 0.00857 0.01063 0.01182 0.01504 0.01532 0.01690 0.02068 0.02080 0.02098 0.02181 0.02189 0.02218 0.02223 0.02290 0.02487 0.03044 0.03383 0.03552 0.03706 0.03912 0.04131 0.04365 0.04507 0.04642 0.04680 0.04816 0.05006 0.05043 0.05125 0.05238 0.05263 0.05371 0.05556 0.05582 0.05649 0.05691 0.05879 0.05936 0.06297 0.06971 0.07054 0.07306 0.07399 0.07924 0.07991 0.08130 0.08343 0.08525 0.09538 0.09763 0.10023 0.11097 0.11573 0.11776 0.12468 0.13297 0.13614 0.13875 0.15363 0.15848 0.15934 0.15994 0.16002 0.16021 0.16034 0.16055 0.16168 0.16281 0.16759 0.18357 0.18627 0.18938 0.19419 0.20726 0.20890 0.22389 0.22538 0.23415 0.24221 0.24510 0.24784 0.25008 0.26295 0.26852 0.27199 0.27708 0.28031 0.28239 0.28519 0.28759 0.29096 0.29282 0.29626 0.30211 0.30845 0.33354 0.33554 0.33933 0.33939 0.33948 0.33959 0.34006 0.34039 0.34076 0.34116 0.34124 0.34132 0.34164 0.34182 0.34217 0.34243 0.34301 0.34446 0.34643 0.35042 0.35208 0.35374 0.36695 0.39649 0.40273 0.41386 0.44105 0.45776 0.46488 0.47048 0.47740 0.48487 0.51222 0.51243 0.52578 0.52840 0.74687 RFO step: Lambda=-1.46398519D-08. 1 2 0.00064973 0.00000045 0.00000035 0.00000004 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 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 D167 3.21185 3.24638 3.24856 3.00487 2.83033 1.87318 1.87135 2.66364 1.86931 2.95744 2.92556 2.92029 2.93147 2.90683 2.93646 2.10895 2.95229 2.91669 2.09988 2.94299 2.90604 2.10920 2.94600 2.09400 2.93509 2.09831 2.09126 2.96537 2.08605 2.09032 2.09294 2.09043 2.08648 2.08498 2.91450 2.09117 2.09715 2.08503 2.08371 2.08641 2.70079 2.67998 2.88639 2.09820 2.09189 2.67180 2.66497 2.06828 2.66172 2.07051 2.67132 2.07487 1.74981 1.74430 2.10305 1.78680 2.00007 2.02937 2.09178 1.97766 2.00234 1.92962 1.71331 1.89693 1.98225 2.01559 1.91572 1.93228 1.95798 1.81928 1.85464 2.09643 1.85676 1.86433 1.89216 1.98097 1.90337 1.90697 1.90027 1.87883 1.95289 1.94547 1.83943 1.99007 1.85592 1.86909 1.91388 1.97947 1.87074 1.84127 1.91601 1.94249 1.94348 1.90304 1.93067 1.90286 1.91698 1.86487 1.81679 1.95357 1.93512 1.95366 1.93638 1.86972 1.97061 1.90636 1.91844 1.92822 1.88245 1.85407 1.83102 1.90728 1.94810 1.94495 1.96396 1.86917 1.92331 1.92973 1.90506 1.91237 1.92332 1.86937 1.90788 1.94932 1.95981 1.88823 1.87749 1.87839 2.11346 2.11160 2.05716 1.97852 1.89834 1.92887 1.89266 1.91077 1.84982 2.12851 2.09413 2.06037 2.13472 2.08914 2.05932 2.11128 2.10317 2.06873 2.07628 2.09942 2.10748 2.04350 2.14688 2.09280 2.87781 1.05140 -1.19426 1.83604 -2.65523 -0.44236 -2.96731 1.51964 -0.67423 -2.92058 1.30944 -0.84158 -3.13791 0.00010 3.11135 0.81639 -1.14957 -1.06888 2.91934 0.95338 1.09018 -1.20478 3.11244 -2.89728 -0.75966 1.33500 1.37401 -2.77156 -0.67690 -0.82483 1.31279 -2.87573 0.97012 -1.13025 3.10703 2.87436 0.77399 -1.27191 -1.21847 2.96434 0.91844 2.98859 -1.20559 0.90640 1.09055 -3.10364 -0.99165 -1.15491 0.93409 3.04608 1.05119 -3.10980 -1.01543 -3.08650 -0.96430 1.13006 -0.96979 1.15241 -3.03641 -0.57000 -2.68334 1.51315 -2.78120 1.38864 -0.69805 1.38900 -0.72434 -2.81104 -0.95432 3.07721 1.05549 -3.12136 0.91017 -1.11155 1.11427 -1.13739 3.12407 3.02997 0.91321 -1.13884 -1.13931 3.02712 0.97507 0.92172 -1.19503 3.03611 0.91165 -1.24107 3.01436 3.13966 0.98694 -1.04082 -1.08804 3.04243 1.01467 -0.38839 2.80126 -2.62020 0.56945 1.61507 -1.47847 2.52522 0.43794 -1.62624 0.43026 -1.65702 2.56199 -1.64688 2.54903 0.48485 -0.92143 1.21913 -3.04459 1.17905 -2.96358 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-0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00011 0.00007 -0.00001 0.00007 0.00003 0.00001 0.00009 0.00005 -0.00008 -0.00004 -0.00005 -0.00006 -0.00001 -0.00003 -0.00008 -0.00004 -0.00006 -0.00009 -0.00009 -0.00011 -0.00019 -0.00020 -0.00022 -0.00013 -0.00014 -0.00016 -0.00017 -0.00014 -0.00018 -0.00010 -0.00006 -0.00011 -0.00014 -0.00010 -0.00015 0.00009 0.00010 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00012 0.00030 0.00036 0.00033 0.00040 0.00033 0.00039 -0.00004 -0.00007 -0.00007 -0.00003 -0.00006 -0.00006 -0.00020 -0.00023 -0.00023 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 -0.00006 0.00006 0.00008 0.00006 0.00003 0.00006 0.00003 0.00002 0.00004 0.00002 0.00032 0.00033 0.00031 0.00028 0.00029 0.00028 0.00030 0.00032 0.00030 -0.00006 0.00000 -0.00013 -0.00006 0.00000 0.00002 0.00006 0.00009 -0.00026 -0.00032 -0.00031 -0.00037 -0.00028 -0.00034 0.00002 -0.00001 0.00008 0.00006 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00004 0.00004 0.00006 -0.00002 -0.00004 -0.00003 -0.00005 3.21168 3.24638 3.24854 3.00493 2.83046 1.87318 1.87135 2.66364 1.86931 2.95745 2.92559 2.92029 2.93149 2.90683 2.93645 2.10895 2.95228 2.91669 2.09988 2.94301 2.90606 2.10920 2.94596 2.09399 2.93509 2.09830 2.09125 2.96538 2.08605 2.09032 2.09294 2.09042 2.08648 2.08498 2.91450 2.09117 2.09715 2.08502 2.08371 2.08641 2.70079 2.67999 2.88639 2.09820 2.09188 2.67180 2.66496 2.06828 2.66172 2.07050 2.67133 2.07487 1.74993 1.74435 2.10296 1.78663 2.00006 2.02946 2.09199 1.97771 2.00236 1.92963 1.71329 1.89693 1.98220 2.01560 1.91576 1.93228 1.95798 1.81926 1.85465 2.09644 1.85678 1.86432 1.89216 1.98104 1.90334 1.90700 1.90025 1.87878 1.95283 1.94549 1.83945 1.99009 1.85592 1.86908 1.91384 1.97954 1.87054 1.84128 1.91612 1.94255 1.94349 1.90305 1.93066 1.90284 1.91699 1.86487 1.81679 1.95356 1.93515 1.95363 1.93639 1.86973 1.97060 1.90636 1.91846 1.92823 1.88245 1.85406 1.83101 1.90729 1.94812 1.94498 1.96393 1.86915 1.92323 1.92974 1.90511 1.91238 1.92333 1.86938 1.90787 1.94931 1.95981 1.88823 1.87750 1.87839 2.11349 2.11158 2.05715 1.97847 1.89831 1.92890 1.89269 1.91078 1.84983 2.12849 2.09413 2.06038 2.13473 2.08913 2.05932 2.11128 2.10317 2.06873 2.07628 2.09942 2.10748 2.04351 2.14688 2.09279 2.87765 1.05137 -1.19440 1.83455 -2.65668 -0.44381 -2.96713 1.51972 -0.67407 -2.92179 1.30821 -0.84280 -3.13789 0.00009 3.11139 0.81644 -1.14951 -1.06884 2.91941 0.95345 1.09020 -1.20475 3.11249 -2.89736 -0.75969 1.33512 1.37392 -2.77159 -0.67679 -0.82496 1.31272 -2.87566 0.97009 -1.13026 3.10702 2.87432 0.77397 -1.27194 -1.21845 2.96438 0.91848 2.98860 -1.20560 0.90639 1.09058 -3.10362 -0.99163 -1.15493 0.93406 3.04605 1.05122 -3.10968 -1.01536 -3.08651 -0.96422 1.13009 -0.96978 1.15251 -3.03636 -0.57008 -2.68338 1.51310 -2.78126 1.38863 -0.69808 1.38891 -0.72438 -2.81110 -0.95440 3.07712 1.05538 -3.12155 0.90997 -1.11177 1.11414 -1.13753 3.12392 3.02979 0.91308 -1.13902 -1.13941 3.02706 0.97496 0.92158 -1.19513 3.03595 0.91175 -1.24097 3.01446 3.13976 0.98704 -1.04071 -1.08793 3.04254 1.01479 -0.38809 2.80162 -2.61987 0.56984 1.61540 -1.47807 2.52519 0.43787 -1.62631 0.43024 -1.65708 2.56193 -1.64707 2.54880 0.48462 -0.92148 1.21907 -3.04466 1.17900 -2.96364 -0.94418 -3.06627 -0.92571 1.09374 0.08831 2.15025 -2.03306 2.20156 -2.01968 0.08019 -1.99403 0.06791 2.16779 0.80235 -1.30443 2.95487 2.92938 0.82261 -1.20128 -1.30111 2.87530 0.85141 0.06683 -3.09573 -3.12143 -0.00080 3.09706 -0.04170 0.00208 -3.13668 -0.27291 2.88926 1.83704 -1.28398 -2.43536 0.72681 -0.00098 3.13868 3.12046 -0.02307 -0.00154 -3.14112 3.13726 -0.00232 3.13965 0.00155 -0.00005 -3.13815 -3.13819 -0.00030 0.00138 3.13927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000005 0.004663 0.000650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.335317e-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 R52 1 1 1 1 2 3 4 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 23 23 2 3 4 5 11 47 48 24 49 8 11 12 17 9 13 25 10 16 26 14 18 27 15 28 14 29 30 15 31 32 33 34 35 36 19 37 38 39 40 41 20 21 20 42 43 22 23 44 24 45 24 46 1.6996 1.7179 1.7191 1.5901 1.4977 0.9912 0.9903 1.4095 0.9892 1.565 1.5481 1.5454 1.5513 1.5382 1.5539 1.116 1.5623 1.5434 1.1112 1.5574 1.5378 1.1161 1.559 1.1081 1.5532 1.1104 1.1066 1.5692 1.1039 1.1062 1.1075 1.1062 1.1041 1.1033 1.5423 1.1066 1.1098 1.1033 1.1026 1.1041 1.4292 1.4182 1.5274 1.1103 1.107 1.4139 1.4102 1.0945 1.4085 1.0957 1.4136 1.098 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 24 8 8 8 11 11 12 7 7 7 9 9 13 8 8 8 10 10 16 9 9 9 14 14 18 2 2 2 7 7 15 7 7 7 14 14 29 8 8 8 15 15 31 10 10 10 12 12 33 11 11 11 13 13 35 9 9 9 19 19 37 7 7 7 39 39 40 10 10 20 16 16 16 20 20 42 18 18 19 18 18 23 20 20 24 21 21 24 6 6 22 1 1 1 1 1 1 2 3 4 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 5 4 5 5 11 47 48 49 11 12 17 12 17 17 9 13 25 13 25 25 10 16 26 16 26 26 14 18 27 18 27 27 7 15 28 15 28 28 14 29 30 29 30 30 15 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 20 21 21 20 42 43 42 43 43 19 22 22 23 44 44 24 45 45 24 46 46 22 23 23 100.2568 99.941 120.4962 102.3759 114.5955 116.2744 119.8503 113.3118 114.7256 110.5593 98.1654 108.6859 113.5744 115.4846 109.7627 110.7117 112.184 104.2373 106.2629 120.1167 106.3847 106.818 108.4126 113.5014 109.0552 109.2614 108.8774 107.6491 111.8923 111.467 105.3919 114.0226 106.3366 107.0908 109.6574 113.4153 107.1853 105.4972 109.7792 111.2963 111.3534 109.0364 110.6195 109.0258 109.8349 106.849 104.0945 111.9316 110.8741 111.9365 110.9463 107.1273 112.9076 109.2266 109.9185 110.479 107.8562 106.2303 104.9099 109.2789 111.6178 111.4377 112.5266 107.0955 110.1973 110.5657 109.1519 109.5708 110.1983 107.107 109.3137 111.688 112.2887 108.1875 107.572 107.6239 121.0925 120.9859 117.8666 113.3608 108.767 110.516 108.4415 109.4793 105.987 121.9545 119.9846 118.0504 122.3107 119.6987 117.9904 120.9677 120.5026 118.5296 118.9621 120.2879 120.7499 117.0841 123.0072 119.9083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D166 3 4 5 2 4 5 2 3 5 1 1 1 49 49 11 11 11 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 11 11 11 17 17 17 8 8 8 11 11 11 12 12 12 7 7 7 13 13 13 25 25 25 7 7 7 9 9 9 25 25 25 8 8 8 16 16 16 26 26 26 8 8 8 10 10 10 26 26 26 9 9 9 18 18 18 27 27 27 9 9 14 14 27 27 2 2 2 7 7 7 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 37 37 37 38 38 38 10 10 21 21 10 10 20 20 16 16 42 42 43 43 18 18 19 19 18 18 44 44 20 20 45 45 21 21 46 1 1 1 1 1 1 1 1 1 2 2 2 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 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 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 3 3 3 4 4 4 11 11 11 24 24 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 11 11 11 47 47 47 48 48 48 7 15 28 22 23 9 13 25 9 13 25 9 13 25 2 15 28 2 15 28 2 15 28 14 29 30 14 29 30 14 29 30 39 40 41 39 40 41 39 40 41 10 16 26 10 16 26 10 16 26 15 31 32 15 31 32 15 31 32 14 18 27 14 18 27 14 18 27 19 37 38 19 37 38 19 37 38 12 33 34 12 33 34 12 33 34 20 21 20 21 20 21 13 35 36 13 35 36 13 35 36 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 20 42 43 20 42 43 20 42 43 19 22 19 22 23 44 23 44 18 22 18 22 18 22 24 45 24 45 24 46 24 46 6 23 6 23 6 22 6 164.8864 60.2408 -68.4263 105.1974 -152.1337 -25.3451 -170.0144 87.069 -38.6303 -167.3369 75.0253 -48.2192 -179.789 0.0056 178.2673 46.7758 -65.8655 -61.2426 167.2659 54.6246 62.4626 -69.0288 178.3298 -166.0017 -43.5254 76.49 78.7248 -158.7989 -38.7835 -47.2592 75.2171 -164.7675 55.5837 -64.7587 178.0199 164.6887 44.3463 -72.8751 -69.8135 169.8441 52.6227 171.2337 -69.0754 51.9329 62.4836 -177.8255 -56.8171 -66.1716 53.5192 174.5276 60.2287 -178.1781 -58.1799 -176.8435 -55.2503 64.7479 -55.5648 66.0284 -173.9734 -32.6585 -153.744 86.6972 -159.3511 79.5633 -39.9955 79.5838 -41.5018 -161.0606 -54.6783 176.3112 60.475 -178.8405 52.149 -63.6871 63.8429 -65.1676 178.9963 173.6043 52.3233 -65.2505 -65.2777 173.4412 55.8675 52.8109 -68.4701 173.9561 52.2337 -71.1079 172.7103 179.8891 56.5474 -59.6344 -62.3402 174.3181 58.1364 -22.2529 160.5004 -150.1265 32.6269 92.5368 -84.7098 144.6846 25.0922 -93.1765 24.6524 -94.9401 146.7913 -94.359 146.0486 27.7799 -52.7943 69.8509 -174.4424 67.5544 -169.8004 -54.0937 -175.6814 -53.0363 62.6705 5.0561 123.1953 -116.4894 126.1384 -115.7224 4.5929 -114.2504 3.8887 124.2041 45.9529 -74.7572 169.2836 167.8253 47.1152 -68.844 -74.5654 164.7245 48.7653 3.8325 -177.3723 -178.8375 -0.0424 177.4488 -2.3904 0.1158 -179.7234 -15.6217 165.5607 105.2721 -73.5454 -139.52 41.6625 -0.057 179.8335 178.7847 -1.3248 -0.088 -179.9731 179.7539 -0.1312 179.8879 0.0866 -0.0047 -179.806 -179.8041 -0.015 0.0805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.1633609999998 AuxInfo=1/0/N:17,19,23,16,21,13,15,14,12,22,20,24,18,10,9,8,11,7,6,3,4,5,2,1/E:(20,21)/CRV:3.3,5.3,10.3,11.3,12.3,13.3,22.1,24.4/rA:49P4OOOO1OCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s8;s9;s2s7;s7;s8;s10s12;s11s13;s9;s7;s10;s16;s18s19;s18;s20;s21;s6s22s23;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620338 0.000000 1.617168 2.545918 0.000000 1.617101 2.533337 2.536331 0.000000 1.500730 2.632069 2.634973 2.630151 0.000000 12.516959 10.966120 13.379596 12.770745 13.039697 0.000000 3.982807 2.466024 4.985554 4.479283 4.614061 8.537814 0.000000 4.926277 3.646244 6.179314 5.299661 5.216871 7.928919 1.541904 0.000000 6.347618 4.944732 7.481281 6.754970 6.661911 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6.603687 7.925407 6.189544 3.343579 2.690038 2.147590 1.116141 4.409431 2.810935 4.150262 2.156158 5.016951 2.738041 4.412633 2.149301 3.451724 3.087376 3.019293 4.324273 4.287310 4.812249 2.347605 3.073414 0.000000 2.889481 2.109940 4.258935 2.630086 3.763285 10.263696 2.187609 2.708340 4.142779 4.469341 1.108097 2.731924 3.032703 4.129263 2.216537 5.156690 3.485266 6.006782 6.551595 6.839766 6.859951 8.231836 8.252572 8.857211 2.428624 4.707717 4.258683 0.000000 4.712534 3.525585 5.515245 4.197637 5.945096 8.453313 2.177248 2.788435 3.445990 2.892604 2.753246 1.110375 4.077929 2.183973 4.043592 4.662928 3.498324 4.307252 5.708634 5.466689 4.820846 6.732050 6.224572 7.058092 2.457209 4.081723 2.660233 2.407059 0.000000 4.466816 3.087099 4.777094 4.386402 5.868577 8.758247 2.194830 3.503746 4.021490 3.541947 2.989905 1.106645 4.641740 2.191681 4.411359 5.502368 2.742680 4.780443 6.353229 6.001738 5.101457 7.191137 6.463305 7.393961 3.701407 4.200126 3.824218 3.160126 1.780429 0.000000 5.599433 4.634207 7.103960 5.931694 5.637606 9.345246 3.415197 2.216880 3.134038 4.443194 3.288575 4.633234 1.103891 5.151046 2.230523 3.142924 4.148438 5.585499 4.600815 5.635102 6.916136 6.974949 8.051703 8.070088 2.406503 3.616386 4.411992 3.570859 4.686579 5.528723 0.000000 5.487076 4.232903 6.721667 6.219662 5.624788 9.058655 2.937908 2.205245 2.851184 4.318481 3.195607 4.368797 1.106152 4.776240 2.219694 3.309108 2.970884 5.369990 4.473878 5.432859 6.659059 6.739576 7.768254 7.796119 3.074947 2.750313 4.716629 3.956206 4.832907 5.101137 1.778019 0.000000 6.548698 4.921012 6.971519 6.681888 7.726752 6.486361 2.895863 3.448945 2.913134 2.188154 4.391094 2.200611 4.775763 1.107538 5.295632 4.300193 2.881809 2.817805 4.601008 3.973793 3.104609 5.000441 4.351019 5.160925 3.964091 2.737879 3.077311 4.791536 3.102322 2.495168 5.604723 4.878980 0.000000 6.801890 5.377686 7.274758 6.477289 8.099524 6.501158 3.496300 3.915255 3.536669 2.196113 4.748179 2.165578 5.437656 1.106207 5.868522 4.721315 4.128938 2.851774 5.113351 4.265776 2.757760 5.228347 4.101332 5.170658 3.931576 3.874913 2.471248 4.738167 2.448725 2.515774 6.089991 5.851927 1.770650 0.000000 3.406415 2.593171 4.693922 4.493152 3.313199 10.988401 3.006967 3.248331 4.529553 5.633376 2.187702 4.482620 2.224403 5.529210 1.104118 5.353613 3.067214 6.975900 6.651090 7.388452 8.088051 8.756933 9.358655 9.651139 3.818943 4.533425 5.882026 3.057328 4.833106 4.844026 2.950780 2.369230 5.688964 6.501808 0.000000 3.494714 3.107111 5.136321 3.973469 3.294516 11.187835 3.390925 3.209152 4.678040 5.666272 2.216988 4.637524 2.237482 5.769029 1.103323 5.247488 4.158499 7.089919 6.732594 7.508778 8.234293 8.911985 9.535317 9.831397 3.244282 5.079308 5.572445 2.418893 4.575332 5.181043 2.405691 2.998156 6.243023 6.620342 1.775561 0.000000 7.647196 6.325681 8.943060 7.904451 7.957890 7.087815 4.247011 2.785087 2.192432 3.503587 4.973118 5.052689 2.820040 4.760893 4.382976 1.106600 4.706262 3.983694 2.178667 3.500723 5.401064 4.684247 6.243383 5.936324 3.151732 2.556991 3.708822 5.301011 5.286837 6.074076 2.561306 2.758257 5.056594 5.646552 4.960115 4.876597 0.000000 7.810883 6.530597 9.100938 7.686059 8.340059 6.442183 4.307959 2.864573 2.176627 2.722038 5.094725 4.612678 3.568180 4.177130 4.929809 1.109767 5.190976 3.173917 2.189094 2.946196 4.486165 4.159288 5.372558 5.230709 2.666130 3.076628 2.459175 5.090586 4.555817 5.711383 3.293539 3.961043 4.781397 4.802126 5.764528 5.316278 1.782873 0.000000 4.060356 2.465744 4.319012 4.937589 5.064604 9.538930 2.180824 3.543476 4.166053 4.541124 2.785151 2.832406 3.946847 3.626677 3.579849 5.620026 1.103350 5.694986 6.462153 6.526108 6.345033 7.744137 7.596121 8.219611 4.328798 3.802911 5.180762 3.707058 3.773494 2.581521 5.043679 3.912745 3.303332 4.456753 3.410486 4.592355 5.800610 6.210740 0.000000 5.559713 3.869505 6.044907 6.226984 6.461625 7.883649 2.210545 2.956014 2.909961 3.340403 3.509607 2.766694 3.645529 2.769961 4.016358 4.325882 1.102650 4.226927 4.894988 4.908901 4.970439 6.065768 6.122028 6.595794 3.916702 2.262501 4.234979 4.354249 3.825191 2.993458 4.669453 3.406701 2.195408 3.761261 4.048926 5.102361 4.620782 5.082417 1.786811 0.000000 4.624430 3.091721 5.345823 5.622015 5.168000 9.268790 2.219146 2.834242 3.432692 4.391518 2.784700 3.522218 2.706310 4.084744 2.746099 4.617535 1.104082 5.491365 5.515819 5.964481 6.463258 7.223055 7.645105 7.974753 3.852955 2.935984 5.062319 3.850692 4.364930 3.796715 3.782599 2.315399 3.827816 5.132351 2.446615 3.836794 4.515387 5.350859 1.780991 1.781017 0.000000 9.186740 7.637594 10.204609 9.521653 9.709216 5.176478 5.301846 4.244065 2.884303 3.627696 6.486058 5.754863 4.711275 4.855786 6.201260 2.171011 5.299101 3.193152 1.110317 2.153777 4.394166 2.896770 4.815688 4.196963 4.813297 2.597232 4.265210 6.948410 6.251753 6.642975 4.818447 4.324026 4.761066 5.614034 6.593455 6.933647 2.419534 3.084320 6.347518 4.699243 5.261783 0.000000 9.866647 8.428560 11.034955 9.941015 10.370657 4.949945 6.054945 4.753424 3.491616 3.946886 7.104314 6.340988 5.291240 5.443056 6.820738 2.191059 6.449833 3.394544 1.106979 2.164730 4.546201 2.694672 4.835610 4.068541 4.937827 3.743779 4.151243 7.318296 6.552998 7.349249 5.084298 5.199795 5.659688 6.016760 7.424847 7.350773 2.583800 2.467394 7.516067 5.982720 6.496084 1.770661 0.000000 8.807785 7.320530 9.295995 8.501851 10.042877 4.627980 5.190239 5.201404 4.247645 2.776984 6.571094 4.107281 6.706268 2.659832 7.471959 4.978533 5.617185 2.178802 4.757645 3.436770 1.094487 3.893122 2.153015 3.414421 5.246582 4.471631 3.122752 6.597511 4.365398 4.520206 7.217572 6.963874 2.830345 2.058167 8.102995 8.240716 6.039766 5.065439 6.089374 4.944840 6.501068 5.288780 5.502587 0.000000 11.445516 9.870362 12.368820 11.496835 12.171452 2.590140 7.391176 6.439453 4.935388 4.765622 8.713366 7.300398 7.280081 5.990071 8.724715 4.209631 7.553297 3.459202 2.718560 2.184503 3.894336 1.095664 3.426251 2.158376 6.701438 4.903543 5.179577 8.966952 7.641943 8.136485 7.316043 7.098690 5.948952 6.276950 9.257773 9.412121 4.855726 4.540197 8.496463 6.780712 7.795575 2.916135 2.525729 4.988501 0.000000 11.232437 9.694705 11.707879 10.970960 12.419873 2.753174 7.455627 7.248159 5.996391 4.753592 8.897869 6.528944 8.648880 5.014322 9.631377 6.280480 7.695772 3.466668 5.465039 3.938835 2.180869 3.442847 1.097974 2.188830 7.343252 6.060786 5.104767 8.973664 6.809706 6.942299 9.047576 8.747309 4.939364 4.530704 10.224497 10.414667 7.321584 6.399465 8.231077 6.848261 8.457043 5.890383 5.911941 2.477736 4.336435 0.000000 2.298164 3.200907 0.991246 3.534723 2.867776 13.994517 5.618189 6.900017 8.150432 8.513922 4.650826 6.114593 6.722318 7.524766 5.305144 9.437632 5.482908 9.915719 10.632699 10.843198 10.510840 12.157462 11.862775 12.626860 7.187011 8.119405 8.716007 5.005168 6.360077 5.530170 7.532927 7.017546 7.574955 8.042060 4.886101 5.527757 9.410969 9.725844 4.663715 6.428693 5.579837 10.647537 11.573941 10.028714 12.925280 12.400946 0.000000 2.315150 3.530812 3.118923 0.990277 2.981241 13.462501 5.338533 6.141742 7.571546 7.719673 4.028616 5.520857 6.166720 7.050848 4.828488 8.578617 6.224724 9.236967 9.987546 10.201205 9.870738 11.565969 11.277013 12.057690 5.793792 8.065360 7.407677 3.442469 5.053927 5.340135 6.571728 6.996127 7.648899 7.363889 5.183519 4.494549 8.660513 8.411942 5.899456 7.204863 6.529017 10.383806 10.726981 9.374227 12.353782 11.840838 3.871261 0.000000 13.070328 11.477226 13.670917 12.915570 14.116180 0.989194 9.089762 8.594116 7.149888 6.249575 10.549800 8.428703 9.807230 6.891441 11.018298 6.987171 9.226283 4.732368 5.755550 4.437046 3.936942 3.241135 2.540240 1.986103 8.752583 7.115782 6.621117 10.697026 8.742905 8.973670 10.055483 9.752277 6.745895 6.635756 11.577699 11.787398 7.894006 7.159377 9.905594 8.310165 9.796452 6.032702 5.852261 4.643424 3.560921 2.390675 14.310826 13.791406 0.000000 0.6758922 0.0837804 0.0780612 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= 268 271 271 272 272 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 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 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= 19701 NPrTT= 98481 LenC2= 16390 LenP2D= 50921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.21D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 272 272 272 273 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1416.05593047070 -1416.08494861078 -0.029018140078 -1416.54574313723 -0.460794526456 -1413.75505953255 2.790683604680 -1416.50297792417 -2.747918391616 -1416.79250790564 -0.289529981476 -1416.79343356902 -0.000925663373 -1416.79440564566 -0.000972076640 -1416.79448428074 -0.000078635084 -1416.79448731174 -0.000003031001 -1416.79459953859 -0.000112226853 -1416.79460976588 -0.000010227287 -1416.79460929319 0.000000472686 -1416.79460988022 -0.000000587022 -1416.79460988596 -0.000000005739 -1416.79460988750 -0.000000001548 -1416.79460988752 -0.000000000015 -1416.79460988754 -0.000000000019 -1416.79460988751 0.000000000034 -1416.79460989 19 1.412333089464e+03 -7.994966261633e+03 2.830001840312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. 7.29266343e-01 7.32983544e-01 -9.27217161e-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 15 8 8 8 8 8 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 -0.009558357 0.011576799 0.007971227 -0.007652423 0.043384067 0.026610750 0.017922851 0.042387537 0.031227594 -0.000510942 0.019084955 -0.059369006 0.035377892 -0.084402395 0.013533845 -0.030434465 -0.015496344 0.007268176 0.000988022 0.015641214 0.001126733 -0.006642633 -0.002143903 0.006848555 0.000748946 0.001098267 -0.011754230 0.002608779 0.001336343 0.006336555 -0.024910619 -0.020915892 -0.006194651 -0.001079383 0.001207101 -0.000545490 -0.002567963 -0.008140741 -0.000982784 -0.002478208 -0.000491522 0.000235373 0.000503844 -0.015241465 -0.003479665 -0.000542756 0.000630852 0.002661843 0.001563331 -0.003009685 -0.001660532 0.008973695 0.003126340 -0.001973743 0.000262736 -0.002551026 -0.002692694 -0.004570592 -0.001393738 0.003087018 0.000552332 0.002501962 0.000457408 0.000626989 -0.009790950 0.000279254 0.009819702 0.014989946 -0.004419067 0.015958278 -0.002669417 -0.001823478 0.000180267 0.004609381 -0.007135201 -0.000538132 0.001546170 0.007623561 0.005466723 -0.003410923 -0.008542672 -0.002237369 0.003035134 -0.007955890 0.002304244 -0.001616337 -0.008104014 0.002593985 0.005551591 0.002886317 -0.002103058 -0.005828424 -0.002169887 -0.002976695 -0.002277319 0.005722620 -0.002143140 0.000474972 0.006787105 -0.004415749 0.005157781 -0.003157302 0.005834635 0.003115647 0.001856474 0.005168375 -0.003159148 -0.001246828 0.004544283 -0.005235353 0.001860320 0.000900754 0.001115090 -0.007493463 0.004294110 0.003648269 -0.001093563 -0.007017803 0.000198214 0.000031356 0.003258035 -0.005463884 0.002245315 -0.000366799 -0.004250522 0.006751322 -0.006117216 -0.004656488 -0.000209805 0.005367647 0.004166706 -0.000428053 -0.003504054 -0.003979175 0.000672445 -0.005102509 0.006949314 -0.000328853 0.001599636 -0.001045236 0.003754678 0.000222581 -0.001639581 -0.005062725 -0.010171807 0.012275819 -0.000012247 0.084402395 0.012793852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1416.83896830336 -1416.83897731637 -0.000009013004 -1416.83897702434 0.000000292028 -1416.83897741191 -0.000000387573 -1416.83897742929 -0.000000017375 -1416.83897744154 -0.000000012250 -1416.83897744194 -0.000000000404 -1416.83897744196 -0.000000000016 -1416.83897744 8 1.410443398896e+03 -7.903817637737e+03 2.785582315023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.535300 -18.808992 -18.807039 -18.802145 -18.787773 -18.759379 -9.962093 -9.961075 -9.911823 -9.909572 -9.903824 -9.903106 -9.902737 -9.900429 -9.899887 -9.898387 -9.896936 -9.896635 -9.895343 -9.893346 -9.891659 -9.891385 -9.889526 -9.877221 -6.503587 -4.720116 -4.719648 -4.719520 -1.001613 -0.964305 -0.951527 -0.943713 -0.890074 -0.792412 -0.776583 -0.736684 -0.714994 -0.689116 -0.675551 -0.658512 -0.642317 -0.632590 -0.610492 -0.592734 -0.568488 -0.555432 -0.548987 -0.527476 -0.512330 -0.509044 -0.502873 -0.479661 -0.469530 -0.465167 -0.435966 -0.430073 -0.424283 -0.417533 -0.410407 -0.400931 -0.390487 -0.385442 -0.379017 -0.372934 -0.369533 -0.362034 -0.357925 -0.354487 -0.350887 -0.341673 -0.338402 -0.333913 -0.329629 -0.324605 -0.317850 -0.313781 -0.311714 -0.307660 -0.305397 -0.297246 -0.293291 -0.290728 -0.286507 -0.281644 -0.278063 -0.270399 -0.266221 -0.264455 -0.256283 -0.252602 -0.246189 -0.239471 -0.214322 -0.186983 -0.068863 -0.035072 -0.018875 0.002099 0.012736 0.035510 0.046695 0.062108 0.067106 0.076790 0.079791 0.086777 0.087338 0.092513 0.095453 0.100629 0.109663 0.111102 0.118362 0.126491 0.132353 0.136307 0.137743 0.139776 0.145640 0.149179 0.153633 0.160632 0.168336 0.169555 0.173617 0.179031 0.184500 0.189692 0.192796 0.193473 0.204008 0.209483 0.213019 0.218470 0.221506 0.228797 0.230211 0.239046 0.242552 0.251396 0.254782 0.266493 0.271970 0.272509 0.285573 0.290127 0.292789 0.295370 0.299882 0.313649 0.315985 0.318705 0.332940 0.339586 0.340610 0.347296 0.359042 0.360735 0.366262 0.372543 0.376269 0.380131 0.386608 0.395377 0.397721 0.400430 0.402978 0.413047 0.416237 0.424688 0.426665 0.429782 0.436997 0.438333 0.447278 0.449179 0.458367 0.460661 0.467241 0.468152 0.487459 0.499150 0.510336 0.514818 0.517521 0.525852 0.529631 0.545084 0.550907 0.555057 0.572396 0.579647 0.586933 0.596660 0.597457 0.613761 0.622826 0.628562 0.636053 0.644964 0.654029 0.668011 0.685311 0.691085 0.710178 0.714169 0.725753 0.735063 0.742610 0.756913 0.761374 0.767376 0.795033 0.808790 0.821196 0.826575 0.835167 0.850119 0.862249 0.866090 0.882479 0.900634 0.909736 0.911317 0.928943 0.935275 0.951887 0.960753 0.968131 0.971820 0.985755 0.996824 1.007676 1.025941 1.040428 1.056853 1.063904 1.070670 1.087163 1.097730 1.100675 1.116468 1.118201 1.126930 1.131382 1.148504 1.165739 1.186320 1.192309 1.221277 1.245636 1.256097 1.259281 1.265090 1.280363 1.314435 1.344357 1.348250 1.369488 1.375347 1.443952 1.454363 1.479055 1.502610 1.570379 1.616850 1.640004 1.664064 1.735671 1.785754 4.582286 4.634493 4.685189 6.148861 22.333658 22.481786 22.544464 22.579876 22.603101 22.611453 22.620743 22.639035 22.652596 22.676299 22.699895 22.705623 22.709984 22.727013 22.737106 22.756042 22.766802 22.810022 41.374608 41.436266 41.482658 41.523766 41.554619 166.489214 106.133808 29.117698 29.117671 29.116640 29.117040 29.118841 15.958729 15.956789 15.957831 15.954585 15.957518 15.954340 15.953880 15.954289 15.956530 15.956921 15.957079 15.956565 15.957404 15.953046 15.956862 15.957285 15.956859 15.955670 15.610588 14.678126 14.678423 14.674064 2.506950 2.582190 2.749077 2.686284 2.868975 1.346102 1.465184 1.452072 1.368381 1.479417 1.636812 1.561629 1.619033 1.712209 1.406238 2.007520 1.451211 1.461164 1.527134 1.566180 1.550220 1.684700 1.691369 1.252325 1.449989 1.483666 1.108008 1.268911 1.846073 1.702985 1.318919 1.100626 1.240017 1.257881 1.280325 1.164145 1.245690 1.918804 1.624771 1.348097 1.242936 1.548370 1.364882 1.506686 1.452498 1.568750 1.641546 1.476185 1.561814 1.997213 1.664247 1.533261 2.215265 1.353703 1.541479 1.436880 1.452922 1.270650 1.412704 1.949600 1.680367 2.304910 1.794414 1.894683 1.178825 1.610547 3.272433 1.356656 1.630174 2.501750 2.612370 1.467925 2.141468 1.742198 1.506750 1.548695 1.186628 1.267389 1.454737 1.483054 1.765823 1.387408 1.380890 1.094590 1.333924 1.155451 1.258124 1.320721 1.257088 1.230310 1.504558 1.217112 1.321202 1.748503 1.243584 1.438814 1.173076 1.348961 1.442414 1.414842 1.583359 1.398033 1.597286 1.382586 1.487786 1.370632 1.356478 1.419633 1.367668 1.591141 1.534546 1.348641 1.455580 1.490313 1.495408 1.596004 1.453991 1.365663 1.496982 1.590281 1.482972 1.682664 1.373078 1.708734 1.820777 1.727024 1.818547 1.709027 1.970503 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1.17429 0.81417 0.71957 0.65423 0.84003 0.89533 0.92091 0.10049 0.17253 0.26706 1.17429 0.81414 0.71980 0.64852 0.85965 0.88341 0.91399 0.09715 0.15209 0.22578 1.17429 0.81418 0.72135 0.63634 0.88335 0.84451 0.93264 0.12673 0.09171 0.21569 1.17427 0.81415 0.71819 0.67075 0.86603 0.89536 0.90365 0.07663 0.18146 0.20752 1.17421 0.81424 0.71983 0.73348 0.93152 0.92810 0.85910 0.24286 0.26368 0.14930 1.17435 0.81378 0.74534 0.47714 0.89542 0.90768 0.78823 -0.05562 -0.18004 0.18088 1.17425 0.81414 0.72095 0.66787 0.88459 0.87905 0.91466 0.15124 0.16073 0.21220 1.17440 0.81381 0.75208 0.44114 0.91491 0.90024 0.76132 -0.16412 -0.09319 0.19820 1.17436 0.81399 0.74990 0.55571 0.91632 0.93545 0.76788 0.02688 0.14878 0.25570 1.17429 0.81400 0.74338 0.57479 0.92461 0.91540 0.80509 0.13205 0.19489 0.25961 1.17431 0.81411 0.74048 0.55329 0.91726 0.90598 0.81624 0.13094 0.11201 0.28262 1.17446 0.81399 0.77418 0.32519 0.75289 0.96584 0.80934 -0.01042 -0.08296 0.19028 0.51551 0.27171 0.51661 0.24035 0.51205 0.28345 0.51582 0.21599 0.51359 0.28811 0.51340 0.25655 0.51639 0.26985 0.51530 0.25207 0.51422 0.26093 0.51727 0.28898 0.51071 0.24939 0.51432 0.26495 0.51630 0.26193 0.51384 0.27037 0.50829 0.23922 0.51383 0.26390 0.51359 0.26058 0.51137 0.26499 0.51341 0.25854 0.51867 0.25900 0.51245 0.23232 0.51390 0.26819 0.46926 0.13364 0.46867 0.13314 0.48574 0.16200 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 P O O O O O 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 1.337391 -0.543970 -0.646765 -0.668603 -0.592195 -0.438383 0.371878 -0.133901 -0.115681 -0.161208 -0.121922 -0.520689 -0.558599 -0.488810 -0.440791 -0.508012 -0.816305 0.252857 -0.579670 0.301204 -0.344988 -0.538116 -0.447233 0.287187 0.212781 0.243047 0.204507 0.268185 0.198298 0.230055 0.213755 0.232628 0.224851 0.193746 0.239900 0.220734 0.221765 0.215788 0.252484 0.222266 0.225831 0.223648 0.228045 0.222326 0.255226 0.217914 0.397099 0.398191 0.352253 0.00000 -6.39285251e-02 3.91443844e-01 -3.11243555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1625 0.9950 -0.7911 1.2815 -154.8355 -146.8580 -145.0204 -4.0390 -1.4770 -0.1204 -5.9308 2.0466 3.8842 -4.0390 -1.4770 -0.1204 -113.8449 -24.0368 5.8491 -130.4950 166.8797 -13.5781 20.1359 -3.5349 6.1216 7.3674 -13881.9081 -1788.1650 -544.6337 -123.6907 83.4499 -268.9457 22.9175 11.3472 20.6811 -2564.6032 -2201.7197 -388.2374 39.2856 37.9907 32.6921 0 -1416.8389774 7.967E-9 1.25E-5 -4.4094266,1.5216198,2.8878068,-3.0028606,-1.0981198,-0.0895294 C01 [X(C18H25O5P1)] -0.0639285 0.3914438 -0.3112436 @ -0.000069281 0.000014462 0.000035970 0.000085912 0.000019678 -0.000025500 0.000007558 0.000000079 -0.000005537 -0.000003503 0.000010264 -0.000016070 0.000015367 -0.000037633 0.000001146 -0.000003564 0.000005353 0.000002509 0.000003342 0.000005162 0.000003286 -0.000003053 -0.000002546 0.000003661 0.000000680 0.000001630 -0.000003071 -0.000004893 -0.000003470 -0.000002067 -0.000040983 -0.000051118 -0.000017050 0.000001236 -0.000001938 -0.000001395 -0.000004307 0.000003436 0.000003611 0.000005703 0.000004200 -0.000001788 0.000001167 0.000006733 0.000000192 -0.000000307 -0.000001766 0.000002032 -0.000001264 0.000000768 0.000008343 0.000001607 -0.000003877 0.000003121 -0.000004831 0.000004159 0.000002642 -0.000002416 0.000002613 0.000001949 -0.000000376 0.000001711 -0.000002863 -0.000001311 0.000004175 -0.000000504 0.000000562 0.000004192 -0.000001473 0.000007595 0.000005198 -0.000000101 0.000000493 -0.000002422 0.000000438 -0.000001236 0.000001717 0.000002477 -0.000000172 0.000001390 0.000000607 0.000009769 0.000004138 0.000003967 -0.000001555 -0.000002559 -0.000001866 0.000002642 -0.000002907 -0.000004220 -0.000001717 -0.000001256 0.000003858 -0.000000496 -0.000000001 0.000002857 0.000001155 0.000001692 -0.000003342 0.000003194 -0.000000957 -0.000000094 0.000000205 -0.000000945 -0.000001003 -0.000002738 -0.000004900 0.000003170 -0.000002978 0.000000831 0.000002960 -0.000004162 -0.000000548 0.000004382 -0.000000653 -0.000000971 -0.000004424 0.000001224 0.000002541 -0.000001421 -0.000000715 0.000003069 -0.000000837 0.000004158 0.000005250 0.000004832 -0.000003434 0.000002558 0.000009457 0.000001380 0.000001149 -0.000004275 -0.000001068 0.000005856 0.000003048 0.000002211 0.000002739 -0.000002748 -0.000001070 0.000000594 -0.000003169 0.000002847 -0.000013572 -0.000005282 0.000002079 0.000006045 -0.000000414 327.1633609999998 AuxInfo=1/0/N:17,19,23,16,21,13,15,14,12,22,20,24,18,10,9,8,11,7,6,3,4,5,2,1/E:(20,21)/CRV:3.3,5.3,10.3,11.3,12.3,13.3,22.1,24.4/rA:49P4OOOO1OCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s8;s9;s2s7;s7;s8;s10s12;s11s13;s9;s7;s10;s16;s18s19;s18;s20;s21;s6s22s23;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000066435 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H25O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.1633609999998 0 1 AuxInfo=1/0/N:17,19,23,16,21,13,15,14,12,22,20,24,18,10,9,8,11,7,6,3,4,5,2,1/E:(20,21)/CRV:3.3,5.3,10.3,11.3,12.3,13.3,22.1,24.4/rA:49P4OOOO1OCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s8;s9;s2s7;s7;s8;s10s12;s11s13;s9;s7;s10;s16;s18s19;s18;s20;s21;s6s22s23;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13681.inp" -scrdir="/scratch/" chk=000066435-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 000066435 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 31 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000042 0.137944 0.024564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.094328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2290.9529062913 298 688 298 94 94 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 0 327.1633609999998 AuxInfo=1/0/N:17,19,23,16,21,13,15,14,12,22,20,24,18,10,9,8,11,7,6,3,4,5,2,1/E:(20,21)/CRV:3.3,5.3,10.3,11.3,12.3,13.3,22.1,24.4/rA:49P4OOOO1OCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s8;s9;s2s7;s7;s8;s10s12;s11s13;s9;s7;s10;s16;s18s19;s18;s20;s21;s6s22s23;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.699638 0.000000 1.717911 2.622937 0.000000 1.719064 2.617775 2.678112 0.000000 1.590111 2.856618 2.784522 2.811355 0.000000 12.684087 11.082330 13.375679 12.586153 13.647751 0.000000 4.086292 2.489975 5.017961 4.392952 5.034449 8.643749 0.000000 5.119651 3.715063 6.322321 5.297616 5.767385 8.022814 1.565011 0.000000 6.534752 5.009858 7.585132 6.698801 7.247667 6.538050 2.575527 1.538226 0.000000 6.957341 5.438810 7.833226 6.838875 7.929391 5.797907 3.007014 2.514951 1.562285 0.000000 2.768774 1.497745 4.043913 3.144675 3.582155 10.085664 1.548137 2.352495 3.786454 4.347259 0.000000 4.708509 3.247685 5.366060 4.578577 5.948477 8.125655 1.545353 2.527262 3.023234 2.592457 2.616028 0.000000 4.929019 3.759316 6.304478 5.418786 5.147026 9.151261 2.461721 1.553906 2.679449 3.985797 2.480249 3.831135 0.000000 6.227708 4.688435 6.822206 6.121117 7.416647 6.613520 2.558987 2.947926 2.584666 1.557363 3.956890 1.553182 4.434352 0.000000 3.451170 2.555259 4.915567 4.120270 3.578825 10.434773 2.473215 2.462649 3.899915 4.926691 1.558958 3.876242 1.569206 4.942061 0.000000 7.680665 6.274941 8.887921 7.784279 8.200356 6.234847 3.966957 2.577183 1.543448 2.532557 4.921818 4.453735 3.200955 3.931297 4.679375 0.000000 4.500482 2.822062 5.097680 5.261644 5.360360 8.781213 1.551267 2.607220 3.135248 3.728575 2.535198 2.547588 3.057734 3.134075 3.076533 4.548246 0.000000 8.458322 6.898510 9.258397 8.354876 9.430082 4.261036 4.450280 3.894088 2.562041 1.537810 5.852011 3.976395 5.227293 2.596186 6.333931 2.924246 4.886487 0.000000 9.017614 7.514101 10.102023 9.155598 9.602198 4.922110 5.100840 3.921185 2.530729 3.033061 6.257617 5.382232 4.598110 4.459533 6.086395 1.542285 5.410482 2.585777 0.000000 9.329553 7.765195 10.245767 9.334774 10.134643 3.715324 5.275613 4.402972 2.902914 2.584081 6.615436 5.128756 5.455315 3.873998 6.789557 2.565111 5.592537 1.429195 1.527413 0.000000 9.200221 7.655948 9.816855 8.989054 10.320456 3.747134 5.339385 5.071287 3.871475 2.573264 6.767235 4.518226 6.493864 3.001620 7.461304 4.336183 5.712690 1.418186 3.861721 2.438980 0.000000 10.706857 9.122682 11.564671 10.696929 11.535368 2.403874 6.637491 5.814978 4.305657 3.878205 8.011286 6.392092 6.832801 5.017533 8.189751 3.852889 6.852322 2.461975 2.522503 1.413856 2.798825 0.000000 10.596186 9.032704 11.187447 10.398422 11.700733 2.481113 6.693830 6.343209 5.020133 3.883500 8.141174 5.919321 7.693498 4.388375 8.759114 5.213966 6.955914 2.477509 4.367092 2.840902 1.410240 2.442906 0.000000 11.282392 9.690294 11.995910 11.179440 12.254137 1.409540 7.250244 6.650685 5.188260 4.390055 8.686332 6.729480 7.833228 5.230874 9.075024 5.010971 7.451452 2.853041 3.833126 2.456083 2.432633 1.408523 1.413605 0.000000 5.202307 4.014010 6.508447 5.031530 5.873095 8.209804 2.161705 1.116007 2.140119 2.656075 2.559843 2.665390 2.159537 3.183090 2.823560 2.830536 3.529066 4.073793 4.254373 4.654958 5.181535 6.050600 6.471476 6.834929 0.000000 6.746838 5.130126 7.652993 7.149347 7.439743 6.497416 2.794265 2.171868 1.111206 2.190632 4.115037 3.386054 2.981864 2.848961 4.156785 2.158008 2.751584 2.839539 2.680533 3.045309 4.054887 4.326889 5.098165 5.202637 3.065303 0.000000 6.969069 5.611325 7.961612 6.603688 7.925407 6.189544 3.343579 2.690038 2.147591 1.116142 4.409431 2.810936 4.150262 2.156159 5.016951 2.738040 4.412634 2.149300 3.451724 3.087375 3.019292 4.324273 4.287309 4.812248 2.347605 3.073414 0.000000 2.889481 2.109940 4.258935 2.630086 3.763285 10.263696 2.187610 2.708340 4.142779 4.469341 1.108097 2.731924 3.032703 4.129263 2.216537 5.156690 3.485267 6.006782 6.551595 6.839766 6.859950 8.231836 8.252571 8.857211 2.428624 4.707717 4.258683 0.000000 4.712533 3.525584 5.515245 4.197637 5.945095 8.453313 2.177248 2.788434 3.445990 2.892604 2.753245 1.110375 4.077929 2.183973 4.043591 4.662928 3.498324 4.307252 5.708634 5.466689 4.820846 6.732051 6.224572 7.058092 2.457210 4.081722 2.660233 2.407058 0.000000 4.466816 3.087099 4.777094 4.386402 5.868577 8.758247 2.194831 3.503746 4.021490 3.541947 2.989905 1.106646 4.641740 2.191682 4.411360 5.502368 2.742680 4.780443 6.353230 6.001738 5.101457 7.191138 6.463305 7.393961 3.701408 4.200126 3.824219 3.160127 1.780430 0.000000 5.599433 4.634206 7.103960 5.931694 5.637606 9.345246 3.415196 2.216880 3.134038 4.443193 3.288575 4.633234 1.103891 5.151045 2.230523 3.142924 4.148438 5.585499 4.600814 5.635101 6.916136 6.974949 8.051703 8.070088 2.406502 3.616386 4.411992 3.570859 4.686578 5.528723 0.000000 5.487077 4.232902 6.721667 6.219663 5.624789 9.058656 2.937908 2.205246 2.851184 4.318482 3.195608 4.368798 1.106153 4.776240 2.219694 3.309108 2.970884 5.369990 4.473878 5.432859 6.659059 6.739576 7.768254 7.796119 3.074947 2.750313 4.716629 3.956207 4.832907 5.101137 1.778019 0.000000 6.548699 4.921012 6.971520 6.681888 7.726752 6.486361 2.895864 3.448946 2.913134 2.188154 4.391094 2.200612 4.775763 1.107538 5.295633 4.300193 2.881810 2.817805 4.601009 3.973793 3.104609 5.000441 4.351019 5.160926 3.964091 2.737879 3.077312 4.791537 3.102323 2.495169 5.604723 4.878981 0.000000 6.801890 5.377686 7.274758 6.477289 8.099523 6.501159 3.496301 3.915255 3.536669 2.196113 4.748179 2.165578 5.437655 1.106207 5.868522 4.721315 4.128938 2.851774 5.113352 4.265776 2.757759 5.228348 4.101332 5.170658 3.931576 3.874912 2.471249 4.738167 2.448726 2.515774 6.089990 5.851927 1.770649 0.000000 3.406416 2.593171 4.693922 4.493153 3.313199 10.988401 3.006967 3.248332 4.529553 5.633376 2.187702 4.482620 2.224403 5.529210 1.104118 5.353613 3.067214 6.975900 6.651090 7.388452 8.088051 8.756934 9.358655 9.651138 3.818943 4.533425 5.882027 3.057328 4.833106 4.844026 2.950780 2.369230 5.688964 6.501807 0.000000 3.494714 3.107110 5.136320 3.973468 3.294516 11.187836 3.390925 3.209152 4.678040 5.666272 2.216989 4.637524 2.237483 5.769029 1.103323 5.247488 4.158499 7.089919 6.732594 7.508778 8.234293 8.911986 9.535317 9.831397 3.244282 5.079309 5.572446 2.418893 4.575332 5.181043 2.405691 2.998157 6.243024 6.620342 1.775561 0.000000 7.647197 6.325680 8.943060 7.904451 7.957890 7.087815 4.247011 2.785087 2.192432 3.503587 4.973118 5.052689 2.820040 4.760893 4.382976 1.106601 4.706262 3.983694 2.178667 3.500722 5.401064 4.684248 6.243383 5.936323 3.151732 2.556991 3.708822 5.301011 5.286837 6.074076 2.561306 2.758257 5.056595 5.646552 4.960115 4.876597 0.000000 7.810883 6.530597 9.100938 7.686058 8.340059 6.442184 4.307959 2.864573 2.176628 2.722039 5.094725 4.612678 3.568180 4.177130 4.929809 1.109767 5.190976 3.173917 2.189095 2.946197 4.486165 4.159289 5.372559 5.230709 2.666129 3.076628 2.459175 5.090585 4.555817 5.711383 3.293539 3.961044 4.781397 4.802126 5.764528 5.316278 1.782873 0.000000 4.060356 2.465743 4.319012 4.937589 5.064603 9.538930 2.180823 3.543476 4.166052 4.541123 2.785151 2.832405 3.946846 3.626677 3.579848 5.620025 1.103349 5.694985 6.462153 6.526108 6.345032 7.744137 7.596120 8.219611 4.328797 3.802910 5.180762 3.707058 3.773494 2.581520 5.043678 3.912744 3.303332 4.456752 3.410486 4.592354 5.800609 6.210739 0.000000 5.559713 3.869504 6.044907 6.226983 6.461624 7.883650 2.210545 2.956014 2.909961 3.340402 3.509606 2.766694 3.645529 2.769960 4.016357 4.325882 1.102649 4.226927 4.894988 4.908901 4.970439 6.065769 6.122028 6.595794 3.916702 2.262502 4.234980 4.354249 3.825191 2.993457 4.669453 3.406701 2.195408 3.761260 4.048926 5.102361 4.620783 5.082418 1.786810 0.000000 4.624430 3.091720 5.345823 5.622015 5.168000 9.268790 2.219146 2.834242 3.432692 4.391518 2.784700 3.522218 2.706310 4.084744 2.746099 4.617535 1.104082 5.491365 5.515819 5.964481 6.463258 7.223056 7.645106 7.974753 3.852956 2.935984 5.062320 3.850692 4.364930 3.796715 3.782599 2.315399 3.827816 5.132351 2.446615 3.836795 4.515387 5.350859 1.780991 1.781017 0.000000 9.186741 7.637594 10.204609 9.521653 9.709216 5.176478 5.301846 4.244065 2.884303 3.627696 6.486058 5.754863 4.711276 4.855786 6.201260 2.171011 5.299101 3.193152 1.110317 2.153777 4.394166 2.896770 4.815688 4.196963 4.813296 2.597232 4.265210 6.948411 6.251753 6.642975 4.818447 4.324026 4.761066 5.614034 6.593455 6.933648 2.419534 3.084321 6.347518 4.699243 5.261784 0.000000 9.866647 8.428560 11.034955 9.941015 10.370657 4.949945 6.054945 4.753424 3.491616 3.946886 7.104314 6.340988 5.291240 5.443056 6.820737 2.191059 6.449833 3.394544 1.106979 2.164729 4.546201 2.694672 4.835609 4.068540 4.937827 3.743778 4.151242 7.318296 6.552998 7.349250 5.084298 5.199796 5.659688 6.016760 7.424847 7.350773 2.583800 2.467395 7.516066 5.982720 6.496085 1.770661 0.000000 8.807785 7.320529 9.295995 8.501851 10.042877 4.627981 5.190239 5.201403 4.247645 2.776983 6.571093 4.107281 6.706267 2.659832 7.471958 4.978532 5.617185 2.178802 4.757645 3.436770 1.094486 3.893122 2.153015 3.414421 5.246582 4.471630 3.122751 6.597510 4.365398 4.520206 7.217571 6.963874 2.830345 2.058167 8.102995 8.240716 6.039766 5.065439 6.089373 4.944839 6.501068 5.288779 5.502587 0.000000 11.445516 9.870362 12.368820 11.496834 12.171451 2.590141 7.391175 6.439452 4.935387 4.765622 8.713365 7.300398 7.280080 5.990071 8.724714 4.209630 7.553297 3.459202 2.718560 2.184503 3.894337 1.095664 3.426252 2.158376 6.701437 4.903542 5.179576 8.966952 7.641943 8.136486 7.316042 7.098690 5.948952 6.276950 9.257773 9.412121 4.855725 4.540197 8.496462 6.780712 7.795575 2.916134 2.525728 4.988501 0.000000 11.232437 9.694705 11.707879 10.970960 12.419873 2.753174 7.455627 7.248159 5.996391 4.753592 8.897869 6.528945 8.648880 5.014322 9.631377 6.280480 7.695772 3.466668 5.465039 3.938836 2.180869 3.442847 1.097975 2.188831 7.343252 6.060786 5.104767 8.973664 6.809707 6.942299 9.047576 8.747309 4.939364 4.530704 10.224497 10.414667 7.321584 6.399465 8.231077 6.848261 8.457043 5.890383 5.911941 2.477737 4.336435 0.000000 2.298164 3.200907 0.991245 3.534723 2.867776 13.994517 5.618188 6.900017 8.150432 8.513922 4.650826 6.114592 6.722318 7.524766 5.305144 9.437632 5.482909 9.915719 10.632699 10.843198 10.510839 12.157463 11.862775 12.626860 7.187011 8.119405 8.716007 5.005168 6.360077 5.530170 7.532927 7.017546 7.574955 8.042059 4.886101 5.527757 9.410969 9.725844 4.663715 6.428692 5.579837 10.647537 11.573941 10.028714 12.925280 12.400946 0.000000 2.315150 3.530813 3.118924 0.990277 2.981241 13.462502 5.338534 6.141743 7.571546 7.719673 4.028616 5.520857 6.166719 7.050848 4.828489 8.578617 6.224725 9.236967 9.987546 10.201205 9.870738 11.565970 11.277013 12.057690 5.793793 8.065360 7.407678 3.442469 5.053927 5.340136 6.571728 6.996127 7.648899 7.363889 5.183519 4.494548 8.660513 8.411941 5.899456 7.204863 6.529017 10.383806 10.726981 9.374227 12.353782 11.840839 3.871262 0.000000 13.070329 11.477226 13.670917 12.915570 14.116180 0.989195 9.089762 8.594116 7.149888 6.249576 10.549800 8.428703 9.807230 6.891442 11.018299 6.987171 9.226284 4.732369 5.755551 4.437047 3.936943 3.241135 2.540241 1.986104 8.752584 7.115783 6.621117 10.697027 8.742905 8.973670 10.055483 9.752277 6.745896 6.635756 11.577700 11.787398 7.894006 7.159377 9.905594 8.310165 9.796453 6.032702 5.852261 4.643425 3.560922 2.390675 14.310826 13.791406 0.000000 C18H25O5P 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 0 327.1633609999998 AuxInfo=1/0/N:17,19,23,16,21,13,15,14,12,22,20,24,18,10,9,8,11,7,6,3,4,5,2,1/E:(20,21)/CRV:3.3,5.3,10.3,11.3,12.3,13.3,22.1,24.4/rA:49P4OOOO1OCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s8;s9;s2s7;s7;s8;s10s12;s11s13;s9;s7;s10;s16;s18s19;s18;s20;s21;s6s22s23;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6758922 0.0837804 0.0780612 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= 19701 NPrTT= 98481 LenC2= 16390 LenP2D= 50921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.21D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 268 270 272 273 273 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1416.11433451077 -1416.01526356299 0.099070947787 -1416.39627481867 -0.381011255679 -1414.56572258730 1.830552231364 -1416.72703670165 -2.161314114347 -1416.83191292909 -0.104876227443 -1416.83600651184 -0.004093582751 -1416.83815537461 -0.002148862767 -1416.83842730994 -0.000271935327 -1416.83845196271 -0.000024652774 -1416.83895081355 -0.000498850842 -1416.83895317360 -0.000002360041 -1416.83894223449 0.000010939104 -1416.83896078857 -0.000018554077 -1416.83896151130 -0.000000722732 -1416.83896152425 -0.000000012947 -1416.83896152511 -0.000000000866 -1416.83896152520 -0.000000000084 -1416.83896152523 -0.000000000036 -1416.83896153 19 1.410443462189e+03 -7.903817774094e+03 2.785582444088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 939523304 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= 730000000 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= 1.92D-14 1.00D-09 XBig12= 3.83D+02 1.06D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.30D+02 3.37D+00. 147 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 3.71D-01 6.15D-02. 147 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.67D-04 9.26D-04. 83 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 2.06D-08 7.81D-06. 9 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.05D-12 2.82D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 2.00D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 683 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.834 -9.170 218.790 3.967 2.238 153.755 458.501 -20.602 424.031 14.586 10.294 286.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8417.900S 2017-05-30T23:19:32.000+02:00 -76.53530 -18.80899 -18.80704 -18.80213 -18.78777 -18.75938 -9.96209 -9.96108 -9.91182 -9.90958 -9.90382 -9.90311 -9.90274 -9.90043 -9.89988 -9.89838 -9.89693 -9.89664 -9.89534 -9.89335 -9.89166 -9.89138 -9.88953 -9.87722 -6.50358 -4.72011 -4.71964 -4.71952 -1.00161 -0.96431 -0.95153 -0.94371 -0.89007 -0.79241 -0.77658 -0.73668 -0.71499 -0.68912 -0.67555 -0.65851 -0.64232 -0.63259 -0.61049 -0.59273 -0.56849 -0.55543 -0.54899 -0.52747 -0.51233 -0.50904 -0.50287 -0.47966 -0.46953 -0.46517 -0.43597 -0.43007 -0.42428 -0.41753 -0.41041 -0.40093 -0.39049 -0.38544 -0.37902 -0.37293 -0.36953 -0.36203 -0.35792 -0.35449 -0.35089 -0.34167 -0.33840 -0.33391 -0.32963 -0.32460 -0.31785 -0.31378 -0.31171 -0.30766 -0.30540 -0.29724 -0.29329 -0.29073 -0.28651 -0.28164 -0.27806 -0.27040 -0.26622 -0.26445 -0.25628 -0.25260 -0.24619 -0.23947 -0.21432 -0.18698 -0.06886 -0.03507 -0.01888 0.00210 0.01275 0.03551 0.04670 0.06211 0.06711 0.07679 0.07979 0.08678 0.08734 0.09251 0.09546 0.10063 0.10966 0.11111 0.11836 0.12649 0.13236 0.13631 0.13774 0.13978 0.14564 0.14918 0.15363 0.16063 0.16834 0.16956 0.17362 0.17903 0.18450 0.18969 0.19280 0.19348 0.20401 0.20948 0.21302 0.21847 0.22151 0.22880 0.23021 0.23904 0.24255 0.25140 0.25478 0.26649 0.27197 0.27251 0.28557 0.29013 0.29279 0.29538 0.29988 0.31365 0.31599 0.31871 0.33294 0.33958 0.34061 0.34730 0.35905 0.36074 0.36626 0.37255 0.37627 0.38013 0.38661 0.39538 0.39773 0.40043 0.40298 0.41305 0.41624 0.42470 0.42666 0.42979 0.43700 0.43834 0.44728 0.44917 0.45838 0.46066 0.46724 0.46815 0.48746 0.49915 0.51034 0.51482 0.51753 0.52585 0.52962 0.54508 0.55090 0.55506 0.57239 0.57965 0.58694 0.59666 0.59745 0.61375 0.62282 0.62856 0.63606 0.64497 0.65403 0.66801 0.68531 0.69109 0.71018 0.71417 0.72576 0.73507 0.74261 0.75691 0.76138 0.76738 0.79503 0.80879 0.82120 0.82656 0.83517 0.85012 0.86224 0.86609 0.88248 0.90063 0.90974 0.91132 0.92894 0.93527 0.95188 0.96075 0.96814 0.97181 0.98575 0.99682 1.00767 1.02594 1.04042 1.05685 1.06390 1.07067 1.08717 1.09773 1.10068 1.11647 1.11820 1.12693 1.13138 1.14851 1.16574 1.18632 1.19231 1.22127 1.24564 1.25610 1.25928 1.26509 1.28036 1.31444 1.34436 1.34825 1.36950 1.37535 1.44395 1.45436 1.47906 1.50261 1.57039 1.61686 1.64001 1.66408 1.73568 1.78577 4.58230 4.63450 4.68519 6.14886 22.33366 22.48179 22.54446 22.57988 22.60310 22.61145 22.62074 22.63903 22.65260 22.67630 22.69990 22.70562 22.70998 22.72701 22.73711 22.75604 22.76680 22.81002 41.37461 41.43627 41.48266 41.52376 41.55463 166.48922 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 P O O O O O 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 1.337544 -0.544033 -0.646790 -0.668666 -0.592235 -0.438380 0.371548 -0.133674 -0.115766 -0.161064 -0.121790 -0.520482 -0.558688 -0.488937 -0.440739 -0.507959 -0.816300 0.252939 -0.579673 0.301076 -0.344994 -0.538066 -0.447240 0.287176 0.212772 0.243003 0.204477 0.268171 0.198283 0.230044 0.213758 0.232640 0.224877 0.193759 0.239875 0.220713 0.221761 0.215778 0.252486 0.222277 0.225831 0.223659 0.228045 0.222308 0.255208 0.217924 0.397101 0.398191 0.352253 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 P O O O O O C C C C C C C C C C C C C C C C C C 1.337544 -0.544033 -0.249688 -0.270474 -0.592235 -0.086127 0.371548 0.079098 0.127237 0.043413 0.146381 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