Gaussian 09 GINC-KIMIK2029 CBGUSER 000228863 EM64L-G09RevD.01 6-Jan-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 284.22349999999983 0 1 AuxInfo=1/0/N:23,18,16,15,10,11,9,20,13,17,12,21,19,14,22,4,8,3,6,7,5,1,2/CRV:9.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:51O1O1CCCCCCCCCC3C3C3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s3;s4;s8s9;s5;s6s12;s7;s10s14;s5;s7;s7;s1s8;s17;s14;s2s20s21;s19;s3;s4;s6;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24380.inp" -scrdir="/scratch/" chk=000228863.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228863 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 16 16 12 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 1 1 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 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 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 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 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 R53 R54 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 23 23 23 19 22 4 5 9 24 6 10 25 8 12 16 7 13 26 14 17 18 11 19 27 11 28 29 15 30 31 32 33 13 34 35 15 21 36 37 38 39 40 20 41 42 43 44 45 23 22 46 47 22 48 49 50 51 1.2106 1.2137 1.5312 1.5669 1.5338 1.1214 1.5574 1.5316 1.1208 1.5596 1.5081 1.5394 1.5607 1.5113 1.1263 1.5322 1.5536 1.5368 1.5545 1.5203 1.1146 1.5487 1.1004 1.1027 1.5331 1.1066 1.1068 1.1076 1.1008 1.3385 1.0891 1.0913 1.5061 1.3438 1.1131 1.1106 1.0973 1.0951 1.0973 1.5258 1.109 1.1076 1.0966 1.0963 1.0957 1.5048 1.5162 1.1092 1.1097 1.4756 1.092 1.0982 1.0996 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 A104 A105 A106 A107 A108 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 8 8 12 4 4 4 7 7 13 6 6 6 14 14 17 5 5 5 11 11 19 3 3 3 11 11 28 4 4 4 15 15 30 8 8 8 9 9 32 5 5 13 6 6 12 7 7 15 10 10 10 14 14 36 5 5 5 38 38 39 7 7 7 20 20 41 7 7 7 43 43 44 1 1 8 17 17 17 22 22 46 14 14 22 2 2 20 19 19 19 49 49 50 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 5 9 24 9 24 24 6 10 25 10 25 25 8 12 16 12 16 16 7 13 26 13 26 26 14 17 18 17 18 18 11 19 27 19 27 27 11 28 29 28 29 29 15 30 31 30 31 31 9 32 33 32 33 33 13 34 34 12 35 35 15 21 21 14 36 37 36 37 37 38 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 8 23 23 22 46 47 46 47 47 22 48 48 20 21 21 49 50 51 50 51 51 108.7681 121.3558 107.6101 103.5249 108.1586 106.8215 107.0064 114.2783 109.0443 108.8062 109.1621 108.4509 100.4509 108.1025 113.6435 117.5177 110.0621 107.1743 110.4499 112.8001 107.1468 113.7522 106.7831 105.3761 109.5106 108.2438 111.1217 109.6565 108.0947 110.2042 103.9954 113.1905 109.1061 112.6193 109.3626 108.4444 103.7071 112.1182 111.7516 111.7477 111.1084 106.5241 109.7413 110.3593 110.8403 109.8901 110.2636 105.6803 107.5719 110.3582 110.4562 110.8238 111.3116 106.3515 121.2198 116.0781 122.5835 124.5903 114.6013 120.7061 118.4171 122.0861 119.4005 113.9902 109.7828 109.1394 107.8673 110.6716 104.9974 111.6462 111.6534 111.2345 107.2221 107.5119 107.335 113.0953 109.4105 109.6413 109.0511 109.4727 105.9164 111.6051 111.1127 111.6016 107.0629 107.5592 107.6745 123.0152 121.4824 115.4918 111.5826 110.6779 111.1273 109.6868 108.5025 105.0386 124.2217 122.1332 113.6447 121.1668 122.385 116.433 110.8724 112.5949 111.0381 107.5065 106.5972 107.9684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 5 5 5 9 9 9 24 24 24 4 4 4 9 9 9 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 10 10 10 25 25 25 3 3 3 6 6 6 25 25 25 3 3 3 12 12 12 16 16 16 3 3 8 8 16 16 3 3 3 8 8 8 12 12 12 4 4 4 13 13 13 26 26 26 4 4 7 7 26 26 6 6 17 17 18 18 6 6 6 14 14 14 18 18 18 6 6 6 14 14 14 17 17 17 5 5 5 19 19 19 27 27 27 5 5 11 11 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 34 34 7 7 7 21 21 21 7 7 15 15 7 7 7 41 41 41 42 42 42 1 1 1 8 8 8 17 17 46 46 47 47 14 14 48 48 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 15 15 15 15 15 15 21 21 21 21 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 22 6 10 25 6 10 25 6 10 25 8 12 16 8 12 16 8 12 16 11 28 29 11 28 29 11 28 29 7 13 26 7 13 26 7 13 26 15 30 31 15 30 31 15 30 31 11 19 27 11 19 27 11 19 27 13 34 13 34 13 34 38 39 40 38 39 40 38 39 40 14 17 18 14 17 18 14 17 18 12 35 12 35 12 35 15 21 15 21 15 21 20 41 42 20 41 42 20 41 42 43 44 45 43 44 45 43 44 45 9 32 33 9 32 33 9 32 33 1 23 1 23 1 23 8 32 33 8 32 33 8 32 33 14 36 37 14 36 37 14 36 37 6 35 6 35 10 36 37 10 36 37 22 48 22 48 22 46 47 22 46 47 22 46 47 49 50 51 49 50 51 2 21 2 21 2 21 2 20 2 20 67.1378 -172.3466 -50.8125 -173.1064 -52.5908 68.9433 -49.8108 70.7048 -167.7611 176.1814 -60.1368 58.6948 45.8668 169.5486 -71.6198 -67.2208 56.461 175.2926 -158.3814 80.901 -38.6178 -36.0998 -156.8174 83.6638 77.9535 -42.7641 -162.2829 -171.5251 -42.9853 72.527 64.5312 -166.9289 -51.4167 -53.6519 74.8879 -169.5998 178.9909 57.7446 -58.9811 -61.5003 177.2535 60.5278 57.1307 -64.1156 179.1587 -37.2601 -159.807 79.3518 -154.155 83.298 -37.5431 82.8403 -39.7067 -160.5479 30.2764 -153.585 142.9502 -40.9112 -92.5879 83.5506 66.5706 -173.4107 -53.53 -45.1874 74.8312 -165.2881 -174.0675 -54.0488 65.8319 -52.921 -172.4298 66.4273 179.0582 59.5494 -61.5935 63.2538 -56.255 -177.3979 14.7009 -168.9675 141.5035 -42.1649 -101.8685 74.4631 42.8645 -140.7279 161.5008 -22.0916 -78.3315 98.0761 168.494 46.725 -69.0273 49.0771 -72.6919 171.5558 -69.7969 168.4341 52.6819 -58.678 60.7427 -179.0633 61.5131 -179.0661 -58.8722 -178.6633 -59.2425 60.9514 16.0688 -104.9453 137.7379 138.9912 17.9771 -99.3398 -100.3638 138.6221 21.3053 105.5563 -75.6138 -12.0584 166.7715 -133.2286 45.6013 12.3686 133.0901 -108.7658 133.336 -105.9425 12.2016 -107.8326 12.8889 131.033 50.1541 -70.974 174.4484 171.6822 50.5541 -64.0235 -72.2172 166.6546 52.077 -8.5175 175.3621 175.5991 -0.5213 -42.331 79.8562 -165.7991 141.1625 -96.6503 17.6944 -0.2677 179.9793 176.1056 -3.6473 -54.3199 -176.7672 66.9268 67.6508 -54.7966 -171.1026 -176.8926 60.6601 -55.6459 97.7914 -141.7184 -20.5157 -81.0581 39.4321 160.6348 -150.5817 30.8062 -27.5676 153.8203 86.6581 -91.954 177.5116 -3.8947 -2.7168 175.8769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16773 LenP2D= 53406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.88D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00213 0.00251 0.00284 0.00437 0.00541 0.00587 0.00617 0.00624 0.00897 0.01127 0.01184 0.01236 0.01321 0.01697 0.01938 0.01990 0.02106 0.02254 0.02553 0.02785 0.02828 0.03225 0.03293 0.03514 0.03803 0.03968 0.04241 0.04243 0.04345 0.04685 0.04739 0.04829 0.04864 0.04936 0.05017 0.05172 0.05257 0.05350 0.05357 0.05460 0.05541 0.05558 0.05598 0.05667 0.05693 0.05799 0.05988 0.06044 0.06086 0.06774 0.06895 0.07085 0.07343 0.07345 0.07461 0.07693 0.07880 0.07960 0.08507 0.08564 0.09417 0.09545 0.10106 0.11482 0.11536 0.12048 0.12601 0.14040 0.14288 0.14720 0.14876 0.15821 0.15953 0.15967 0.15990 0.15999 0.16000 0.16020 0.16038 0.16116 0.16158 0.16197 0.16331 0.17075 0.18703 0.19173 0.19643 0.19995 0.21429 0.23071 0.23681 0.24463 0.24898 0.25164 0.25605 0.26117 0.26321 0.26533 0.27079 0.27751 0.27947 0.28381 0.28494 0.28506 0.28842 0.28889 0.29476 0.29890 0.30267 0.30710 0.30932 0.31120 0.31354 0.31435 0.31733 0.32119 0.32269 0.32526 0.32639 0.32659 0.32711 0.32862 0.32910 0.32946 0.32976 0.33155 0.33417 0.33619 0.33637 0.33685 0.33801 0.33886 0.34012 0.34090 0.34110 0.34130 0.34194 0.34304 0.34571 0.34733 0.35078 0.36253 0.54313 0.56030 0.82658 0.98839 RFO step: Lambda=-4.41668337D-08. 1 2 3 0.00115833 0.00000144 0.00000000 0.00000131 0.00000009 0.00000009 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 R53 R54 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 A102 A103 A104 A105 A106 A107 A108 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 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 2.38532 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0.00004 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00004 0.00000 0.00022 0.00019 0.00014 0.00011 0.00026 0.00027 0.00024 0.00032 0.00033 0.00030 -0.00005 0.00011 -0.00011 0.00005 0.00045 0.00051 0.00050 0.00043 0.00048 0.00048 0.00046 0.00052 0.00051 0.00205 0.00199 0.00179 0.00195 0.00190 0.00169 -0.00104 -0.00100 -0.00105 -0.00101 -0.00122 -0.00118 0.00090 0.00085 0.00074 0.00070 0.00000 0.00010 -0.00005 0.00004 0.00001 0.00002 0.00008 0.00001 -0.00002 -0.00014 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00007 0.00020 0.00007 -0.00004 -0.00005 0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00005 0.00002 0.00002 0.00001 0.00000 0.00000 0.00005 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00008 0.00000 -0.00004 0.00008 0.00001 -0.00008 0.00007 0.00008 -0.00020 -0.00003 0.00016 0.00001 -0.00006 0.00004 0.00002 -0.00001 0.00001 0.00016 -0.00003 -0.00016 -0.00001 0.00006 -0.00003 0.00010 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-0.00026 -0.00032 -0.00024 -0.00021 -0.00027 -0.00025 -0.00022 -0.00028 -0.00002 -0.00005 0.00000 -0.00003 -0.00006 -0.00001 -0.00004 -0.00007 -0.00001 0.00047 0.00054 0.00036 0.00041 0.00048 0.00029 0.00040 0.00047 0.00028 -0.00013 -0.00010 0.00005 0.00007 0.00010 0.00012 0.00099 0.00095 0.00094 0.00084 0.00081 0.00079 0.00083 0.00080 0.00078 0.00054 0.00049 0.00051 0.00057 0.00052 0.00054 0.00051 0.00046 0.00048 0.00012 0.00023 0.00019 0.00030 0.00025 0.00036 -0.00068 -0.00098 -0.00059 -0.00089 -0.00079 -0.00109 0.00058 0.00051 0.00059 0.00034 0.00027 0.00036 0.00062 0.00054 0.00063 0.00012 0.00009 0.00010 0.00032 0.00029 0.00030 0.00011 0.00008 0.00009 -0.00094 -0.00106 -0.00126 -0.00090 -0.00103 -0.00122 -0.00102 -0.00114 -0.00134 -0.00038 -0.00012 -0.00041 -0.00016 -0.00017 0.00009 0.00100 0.00121 0.00135 0.00122 0.00143 0.00156 0.00118 0.00139 0.00152 -0.00004 -0.00010 0.00003 -0.00003 -0.00009 0.00004 -0.00004 -0.00010 0.00003 0.00006 -0.00006 0.00004 -0.00008 0.00047 0.00055 0.00040 0.00076 0.00084 0.00069 0.00005 0.00038 -0.00026 0.00007 0.00095 0.00105 0.00129 0.00098 0.00108 0.00132 0.00092 0.00102 0.00126 0.00399 0.00398 0.00347 0.00374 0.00372 0.00322 -0.00184 -0.00178 -0.00190 -0.00184 -0.00226 -0.00220 0.00147 0.00140 0.00115 0.00109 2.38532 2.39919 2.90901 2.95747 2.91655 2.10583 2.94855 2.91246 2.09611 3.00496 2.86846 2.94582 2.99248 2.88450 2.11133 2.91400 2.95072 2.94735 2.96506 2.89247 2.09458 2.96422 2.08672 2.09016 2.93130 2.09062 2.09630 2.08541 2.08737 2.57304 2.07761 2.07536 2.87369 2.59355 2.10051 2.08833 2.08469 2.08832 2.08550 2.91566 2.09577 2.08972 2.08613 2.08894 2.08687 2.88113 2.88583 2.08683 2.09633 2.78975 2.07496 2.09434 2.08841 2.08104 1.95065 2.12556 1.85787 1.80866 1.84410 1.85787 1.87573 2.00328 1.89555 1.90759 1.90506 1.87515 1.72110 1.89502 1.98678 2.05484 1.91339 1.89164 1.97334 1.95797 1.84751 1.98530 1.82549 1.85939 1.87986 1.90069 1.93653 1.91822 1.91247 1.91573 1.80121 2.00061 1.86127 1.98454 1.92792 1.88415 1.79896 1.96173 1.94027 1.95429 1.93796 1.87190 1.91860 1.92968 1.91774 1.90826 1.91813 1.87088 1.86629 1.90862 1.91995 1.95169 1.94331 1.87420 2.13098 2.06982 2.07939 2.17786 2.03983 2.06444 2.05412 2.13796 2.09086 1.97851 1.87948 1.93443 1.89438 1.91458 1.85776 1.95963 1.92459 1.93656 1.86589 1.90351 1.87019 1.98794 1.89438 1.91398 1.89444 1.90149 1.86778 1.96024 1.91997 1.93618 1.87958 1.87421 1.89124 2.12816 2.11176 2.04322 1.94953 1.94578 1.93077 1.89751 1.87831 1.85836 2.16742 2.10026 2.01472 2.13132 2.12516 2.02591 1.90508 1.94741 1.92833 1.85951 1.89654 1.92496 1.14669 -3.01078 -0.91212 -2.98826 -0.86255 1.23611 -0.85855 1.26717 -2.91736 -3.09952 -0.94941 1.15912 0.86457 3.01467 -1.15999 -1.08583 1.06427 -3.11039 -2.87838 1.29747 -0.80109 -0.66523 -2.77257 1.41206 1.27509 -0.83225 -2.93081 -3.03037 -0.75679 1.26439 1.06850 -2.94111 -0.91993 -0.97772 1.29585 -2.96615 -3.13022 1.04449 -1.01713 -1.02192 -3.13040 1.09116 1.04307 -1.06541 -3.12703 -0.71973 -2.88709 1.31212 -2.75020 1.36562 -0.71835 1.36078 -0.80658 -2.89056 0.40246 -2.82291 2.33636 -0.88901 -1.76382 1.29399 1.15913 -3.04535 -0.97603 -0.74941 1.32929 -2.88457 -3.01364 -0.93493 1.13439 -0.91762 -2.99719 1.17553 3.10586 1.02629 -1.08418 1.08407 -0.99550 -3.10597 0.25970 -2.93245 2.52712 -0.66502 -1.75428 1.33676 0.80888 -2.35614 2.87724 -0.28778 -1.29943 1.81874 2.85040 0.73799 -1.29689 0.79493 -1.31748 2.93082 -1.30961 2.86116 0.82628 -1.12834 0.96492 3.05722 0.94526 3.03851 -1.15237 3.05328 -1.13665 0.95565 0.33615 -1.78010 2.44877 2.51401 0.39776 -1.65655 -1.64782 2.51911 0.46480 1.54729 -1.60369 -0.51922 2.61299 -2.66476 0.46745 0.19368 2.28242 -1.90405 2.30609 -1.88835 0.20836 -1.88521 0.20352 2.30024 0.91217 -1.18369 3.07397 3.03350 0.93764 -1.08788 -1.20069 2.98664 0.96112 -0.07789 3.11491 -3.13525 0.05755 -0.84052 1.24685 -3.01312 2.32384 -1.87198 0.15124 -0.08046 3.10556 3.03724 -0.05993 -0.94887 -3.07572 1.14305 1.16350 -0.96334 -3.02776 -3.09162 1.06472 -0.99969 1.84940 -2.38332 -0.23509 -1.28289 0.76757 2.91580 -2.62257 0.56117 -0.46815 2.71559 1.53809 -1.56135 3.12363 -0.05995 -0.06042 3.03919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.009617 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.158902e-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 R53 R54 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 23 23 23 19 22 4 5 9 24 6 10 25 8 12 16 7 13 26 14 17 18 11 19 27 11 28 29 15 30 31 32 33 13 34 35 15 21 36 37 38 39 40 20 41 42 43 44 45 23 22 46 47 22 48 49 50 51 1.2623 1.2695 1.5394 1.565 1.5434 1.1143 1.5603 1.5412 1.1092 1.5902 1.5179 1.5588 1.5835 1.5264 1.1173 1.542 1.5615 1.5596 1.5689 1.5306 1.1084 1.5686 1.1042 1.106 1.5512 1.1063 1.1093 1.1036 1.1046 1.3616 1.0994 1.0982 1.5207 1.3724 1.1115 1.1051 1.1032 1.1051 1.1036 1.5429 1.109 1.1058 1.1039 1.1054 1.1043 1.5246 1.5271 1.1043 1.1093 1.4763 1.098 1.1083 1.1051 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 A103 A104 A105 A106 A107 A108 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 8 8 12 4 4 4 7 7 13 6 6 6 14 14 17 5 5 5 11 11 19 3 3 3 11 11 28 4 4 4 15 15 30 8 8 8 9 9 32 5 5 13 6 6 12 7 7 15 10 10 10 14 14 36 5 5 5 38 38 39 7 7 7 20 20 41 7 7 7 43 43 44 1 1 8 17 17 17 22 22 46 14 14 22 2 2 20 19 19 19 49 49 50 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 5 9 24 9 24 24 6 10 25 10 25 25 8 12 16 12 16 16 7 13 26 13 26 26 14 17 18 17 18 18 11 19 27 19 27 27 11 28 29 28 29 29 15 30 31 30 31 31 9 32 33 32 33 33 13 34 34 12 35 35 15 21 21 14 36 37 36 37 37 38 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 8 23 23 22 46 47 46 47 47 22 48 48 20 21 21 49 50 51 50 51 51 111.7686 121.7814 106.4438 103.6402 105.6613 106.439 107.4709 114.7826 108.6048 109.2955 109.1525 107.438 98.603 108.5783 113.843 117.7346 109.6257 108.3846 113.0584 112.1891 105.8591 113.7485 104.5916 106.5335 107.6949 108.902 110.952 109.9093 109.586 109.7657 103.1975 114.6241 106.6368 113.7126 110.4716 107.9498 103.0731 112.388 111.1776 111.9737 111.0374 107.253 109.927 110.563 109.8797 109.3339 109.8997 107.1951 106.9328 109.3459 110.0158 111.8213 111.3525 107.3739 122.0915 118.5951 119.1419 124.785 116.8705 118.2833 117.6873 122.4982 119.8013 113.353 107.6857 110.8349 108.5411 109.6983 106.4479 112.28 110.2761 110.9575 106.9053 109.0599 107.1515 113.8949 108.543 109.6637 108.5417 108.9496 107.0185 112.3135 110.004 110.9369 107.6942 107.3821 108.3595 121.9364 120.9938 117.0675 111.6807 111.4916 110.6151 108.7304 107.6192 106.489 124.1838 120.3347 115.4375 122.1263 121.764 116.0643 109.1304 111.591 110.4869 106.5482 108.6507 110.3071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 5 5 5 9 9 9 24 24 24 4 4 4 9 9 9 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 10 10 10 25 25 25 3 3 3 6 6 6 25 25 25 3 3 3 12 12 12 16 16 16 3 3 8 8 16 16 3 3 3 8 8 8 12 12 12 4 4 4 13 13 13 26 26 26 4 4 7 7 26 26 6 6 17 17 18 18 6 6 6 14 14 14 18 18 18 6 6 6 14 14 14 17 17 17 5 5 5 19 19 19 27 27 27 5 5 11 11 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 34 34 7 7 7 21 21 21 7 7 15 15 7 7 7 41 41 41 42 42 42 1 1 1 8 8 8 17 17 46 46 47 47 14 14 48 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 15 15 15 15 15 15 21 21 21 21 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 6 10 25 6 10 25 6 10 25 8 12 16 8 12 16 8 12 16 11 28 29 11 28 29 11 28 29 7 13 26 7 13 26 7 13 26 15 30 31 15 30 31 15 30 31 11 19 27 11 19 27 11 19 27 13 34 13 34 13 34 38 39 40 38 39 40 38 39 40 14 17 18 14 17 18 14 17 18 12 35 12 35 12 35 15 21 15 21 15 21 20 41 42 20 41 42 20 41 42 43 44 45 43 44 45 43 44 45 9 32 33 9 32 33 9 32 33 1 23 1 23 1 23 8 32 33 8 32 33 8 32 33 14 36 37 14 36 37 14 36 37 6 35 6 35 10 36 37 10 36 37 22 48 22 48 22 46 47 22 46 47 22 46 47 49 50 51 49 50 51 2 21 2 21 2 21 2 20 2 65.6893 -172.5161 -52.2714 -171.2081 -49.4135 70.8312 -49.2044 72.5902 -167.1652 -177.5883 -54.3996 66.4192 49.53 172.7187 -66.4625 -62.2146 60.9741 -178.2071 -164.897 74.3655 -45.8724 -38.0783 -158.8159 80.9463 73.0971 -47.6404 -167.8783 -173.6106 -43.3459 72.4628 61.234 -168.5013 -52.6926 -56.0054 74.2593 -169.9319 -179.3471 59.8478 -58.2773 -58.55 -179.3551 62.5198 59.7655 -61.0395 -179.1646 -41.2648 -165.4495 75.1584 -157.5983 78.217 -41.1751 77.944 -46.2407 -165.6328 23.0666 -161.735 133.8611 -50.9405 -101.0654 74.133 66.3567 -174.5405 -55.9758 -42.9865 76.1164 -165.319 -172.7162 -53.6134 64.9513 -52.6067 -171.7544 67.3236 177.92 58.7722 -62.1498 62.0837 -57.0641 -177.9861 14.8729 -168.03 144.7828 -38.1202 -100.527 76.57 46.3844 -134.9403 164.8873 -16.4374 -74.407 104.2683 163.2828 42.2549 -74.3404 45.5265 -75.5014 167.9033 -75.0707 163.9013 47.306 -64.6557 55.2807 175.1606 54.1406 174.077 -66.043 174.9333 -65.1303 54.7497 19.3135 -101.9317 140.3763 144.0937 22.8485 -94.8434 -94.3548 144.4001 26.7081 88.675 -91.8777 -29.7252 149.7222 -152.6696 26.7777 11.0395 130.7034 -109.1712 132.0595 -108.2766 11.8488 -108.0824 11.5815 131.7069 52.2658 -67.8146 176.1243 173.8082 53.7278 -62.3333 -68.792 171.1276 55.0664 -4.466 178.4746 -179.639 3.3016 -48.1849 71.4076 -172.6617 133.1026 -107.3048 8.6258 -4.6124 177.9141 174.0358 -3.4377 -54.4211 -176.286 65.4181 66.6075 -55.2574 -173.5532 -177.1895 60.9456 -57.3502 105.7346 -136.7819 -13.6682 -73.7183 43.7653 166.879 -150.157 32.2543 -26.7142 155.6971 88.2555 -89.3332 178.887 -3.5149 -3.5277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 284.22349999999983 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0.04289 0.00272 0.00913 -0.02365 -0.00912 0.00352 -0.00569 0.04923 0.00165 0.01109 -0.02770 0.02246 0.02765 0.01471 0.03162 -0.00755 0.00421 0.01057 0.01731 0.05072 0.03326 0.01431 0.02755 0.00092 0.05601 0.00647 0.00225 0.01642 0.02327 -0.01408 0.01026 -0.01598 0.03516 -0.01502 0.00329 -0.02621 -0.04148 -0.02173 -0.03642 0.01384 0.04805 -0.00737 0.04252 0.00209 -0.02638 -0.00909 -0.02140 -0.07277 -0.00518 -0.00637 -0.04005 0.03063 0.03561 -0.05967 0.05490 -0.02284 -0.01113 -0.01038 0.00263 -0.00242 0.07933 -0.02132 -0.00611 0.02787 0.00882 0.02645 0.00767 -0.00528 0.00500 -0.01159 -0.02135 0.01349 0.08049 -0.00758 0.03117 0.01029 0.01033 0.01557 0.03430 -0.08681 0.00687 -0.00181 0.00943 0.05461 0.03978 -0.01157 0.05069 0.00317 0.06808 -0.08260 0.05703 -0.10382 0.14221 0.13323 0.10615 0.13870 -0.02628 -0.05623 0.00383 -0.07032 -0.16347 0.16697 0.01267 -0.00660 -0.47497 -0.45215 -0.08699 0.09083 -0.78834 -0.22235 -0.35325 -0.13154 -0.11077 -0.09222 -0.24314 -0.14480 -0.42841 0.06843 0.01274 0.32347 -0.00114 -0.12675 0.20675 0.14945 0.07442 -0.27906 0.13537 0.53482 -0.07340 -0.06689 0.07195 0.04092 0.01014 0.05808 -0.02945 -0.07083 0.01518 0.02713 -0.04366 -0.01128 0.00898 0.00526 0.00750 0.00531 0.00031 -0.00278 0.00238 0.00346 0.00747 -0.00009 0.00103 -0.00044 0.00322 0.00078 -0.00071 0.00381 0.00161 -0.00001 0.00036 0.00026 -0.00050 0.00144 0.00219 -0.00008 0.00027 -0.00001 -0.00078 0.00009 0.00011 0.00005 -0.00033 0.00019 0.00040 0.00003 0.00031 0.00011 0.00032 0.00012 -0.00052 0.00013 0.00343 0.00009 0.00006 0.00002 -0.00018 0.00055 0.00064 -0.00990 -0.00001 -0.00329 -0.00223 0.00097 -0.00063 0.00205 0.00320 0.00357 -0.00292 -0.00431 0.00741 -0.00429 0.00077 0.00017 0.00503 -0.00017 0.02014 -0.00992 -0.00321 0.01390 0.02586 0.00178 -0.00409 0.01148 -0.00905 0.00642 -0.00026 -0.01322 -0.01624 0.02962 0.02244 0.04509 -0.06325 0.04113 0.03519 0.05929 -0.00729 0.01093 -0.01258 -0.03556 0.06166 -0.07309 0.01394 -0.01962 -0.00278 0.00498 0.00648 0.00438 -0.07713 -0.06615 -0.02780 0.02960 0.00015 -0.01837 -0.00255 -0.02119 0.02111 -0.00579 -0.00691 0.03331 0.00051 -0.00438 -0.08449 -0.07727 0.00972 -0.03956 -0.32635 0.08237 -0.14287 0.04177 0.19679 -0.17978 0.13144 -0.15525 -0.12714 0.58625 -0.31383 0.30710 -0.21744 0.29377 -0.50846 0.20691 -0.21556 0.03692 -0.44175 0.42964 0.60166 1.07452 0.03316 0.19719 -0.16690 -0.09894 -0.80012 -0.48324 0.47467 0.14246 0.35677 0.37201 0.29831 0.05760 0.02189 -0.12448 -0.03065 -0.07182 0.22398 0.29079 0.50368 0.28292 -0.11062 0.27970 0.43347 -0.09313 0.12274 0.12575 0.20245 -0.06687 0.21515 0.23186 -0.01198 0.24695 0.13482 0.07942 0.04738 0.06079 0.04067 0.53975 0.09271 -0.00270 0.22259 0.03815 0.17322 -0.33021 0.02480 -0.18195 -0.02167 -0.03571 -0.33699 0.20004 -0.17588 0.08298 0.32052 0.20384 -0.14454 0.20272 -0.54207 -0.74836 -0.03607 0.05676 -0.65714 0.28546 0.40748 -0.75440 0.31804 -0.22570 -0.03165 -0.26516 -0.00037 -0.09007 0.47932 -0.02368 -0.07331 0.05232 -0.37370 0.01238 0.10288 0.00898 -0.24995 0.28001 0.01673 0.24770 -0.19729 -0.34079 0.34466 -0.20049 -0.10373 -0.10989 0.19107 -0.09314 0.08232 0.33598 -0.09815 -0.01683 0.19001 0.32204 0.04269 -0.17322 -0.74912 0.37863 -0.47330 0.66463 -0.77234 -0.39238 -0.42883 -0.36332 0.11550 -0.02284 0.20257 0.33889 0.34695 -0.42779 0.04252 0.07600 0.89223 0.65929 0.19535 -0.15435 1.28183 0.66906 0.69951 0.31150 0.50947 0.15646 0.48725 0.62071 1.11857 0.09548 0.00744 -0.20911 -0.08960 0.19688 -0.00186 0.04007 -0.08066 0.35965 -0.00374 -0.63268 -0.13559 0.26139 0.03091 -0.30147 -0.34837 0.08707 -0.03191 0.32368 -0.05114 -0.08359 0.05387 0.02908 -0.08812 -0.02330 -0.02729 -0.02868 0.00292 0.01779 -0.01830 -0.02449 -0.09255 -0.01815 0.01365 0.01625 -0.10227 -0.01495 0.00885 -0.03904 -0.01853 -0.01289 -0.00706 -0.00927 -0.00908 0.03869 -0.01736 0.00005 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 50 H 1S 2S 51 H 1S 2S 1 2.4923 0.6513 -0.6916 2.6672 -197.5079 -129.4573 -136.7858 7.0228 -12.7130 -0.4338 -42.9242 25.1263 17.7979 7.0228 -12.7130 -0.4338 151.9259 3.4629 -12.3153 -8.1181 23.3419 -34.5498 -8.7862 -2.0278 -3.8002 -1.5992 -12500.8476 -1713.2634 -624.4185 321.6353 -353.5172 67.2430 -13.2611 79.8722 -7.3346 -1697.3141 -1639.1725 -390.8702 -7.9363 30.9292 2.7453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,18,16,15,10,11,9,20,13,17,12,21,19,14,22,4,8,3,6,7,5,1,2/CRV:9.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:51O1O1CCCCCCCCCC3C3C3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s3;s4;s8s9;s5;s6s12;s7;s10s14;s5;s7;s7;s1s8;s17;s14;s2s20s21;s19;s3;s4;s6;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6851838 0.1290082 0.1178156 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= 274 275 275 275 275 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16651 LenP2D= 52880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 275 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.620145666356 -965.805172680510 -0.185027014155 -966.004489186573 -0.199316506063 -963.071162031001 2.933327155572 -965.727774501967 -2.656612470967 -966.101710776542 -0.373936274575 -966.131716757365 -0.030005980824 -966.136661066532 -0.004944309167 -966.136987777850 -0.000326711318 -966.136998087791 -0.000010309940 -966.137001565715 -0.000003477925 -966.137308449048 -0.000306883333 -966.137309343264 -0.000000894216 -966.137308996538 0.000000346726 -966.137309466764 -0.000000470226 -966.137309472719 -0.000000005954 -966.137309473932 -0.000000001213 -966.137309474111 -0.000000000180 -966.137309474125 -0.000000000013 -966.137309474170 -0.000000000045 -966.137309474 20 9.621915883853e+02 -6.318583213853e+03 2.354340005812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.80527511e-01 2.56231664e-01 -2.72096722e-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 50 51 8 8 6 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 1 1 0.049351056 -0.034551484 0.044620888 -0.080797505 -0.005791630 -0.012427549 0.001041193 0.002610402 0.003665023 0.001127287 -0.001232845 -0.006127004 -0.006141675 0.000472672 -0.010075830 0.000817305 -0.008583205 0.001334033 -0.005044164 0.003825550 -0.008829641 0.002834803 -0.007083546 -0.007384279 -0.003882105 -0.005407751 0.000339427 0.005502626 -0.004891068 0.003075652 0.008194203 -0.006453891 0.001774395 0.016648576 -0.001185245 0.001336938 -0.017620459 0.004854790 -0.002711795 0.017776398 -0.001724801 -0.000010580 -0.003844262 -0.012741603 0.003433801 0.001032643 -0.007996466 0.006144725 0.004220320 0.004545883 -0.000304509 0.002217825 0.002149819 0.006260914 -0.040079795 0.029399748 -0.041653499 0.000106293 0.012592895 -0.000003784 -0.023451062 0.002710166 -0.005248054 0.065234218 0.005699983 0.010952088 0.002252308 0.017113811 0.005105310 0.001745831 0.002565864 0.005350876 -0.001683476 -0.004174898 -0.009897809 -0.000622759 -0.001028202 0.006236467 -0.001508701 0.001798419 0.004181376 -0.001021362 -0.002353604 -0.001468914 -0.000606750 0.000402645 0.002910547 -0.000361962 -0.000238299 0.001545182 -0.000376853 0.002467456 -0.001909208 -0.000305214 0.002351134 -0.001924017 0.000855800 -0.000448065 -0.002439534 -0.004166529 0.008106283 -0.000278120 0.002082272 0.005464511 -0.003037594 0.003293135 0.000246571 -0.000773360 -0.001503757 0.003886963 0.001215087 0.003667938 -0.003773940 0.002116380 0.002631202 0.005900269 0.000989365 -0.001394318 0.002958882 0.002153161 -0.000011564 -0.002052705 0.000102754 -0.001242823 -0.000648933 0.001083987 0.000693958 -0.002899752 0.003720795 0.003640987 0.005276877 -0.000791333 -0.004645503 -0.000000250 0.002441235 -0.000998991 -0.003679703 0.000674478 0.000695666 -0.001650839 0.000375187 -0.000047413 -0.004920941 0.000213287 0.000938642 -0.001143144 -0.006465504 0.000401972 0.000170735 -0.001927317 0.002354543 -0.000915518 0.002335872 0.080797505 0.012726538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.157204413436 -966.157222969096 -0.000018555660 -966.157222867705 0.000000101391 -966.157222999192 -0.000000131487 -966.157223012387 -0.000000013194 -966.157223013161 -0.000000000774 -966.157223013300 -0.000000000139 -966.157223013394 -0.000000000094 -966.157223013 8 9.611054669123e+02 -6.259135438448e+03 2.325294337562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 -18.756992 -18.741018 -9.991157 -9.976781 -9.935205 -9.934988 -9.928714 -9.919161 -9.915628 -9.912223 -9.909897 -9.909420 -9.907992 -9.906766 -9.906450 -9.905587 -9.904549 -9.904063 -9.902730 -9.897390 -9.896389 -9.896318 -9.887320 -0.951891 -0.932800 -0.805422 -0.785276 -0.739149 -0.729952 -0.703402 -0.694400 -0.682493 -0.666371 -0.654729 -0.634572 -0.619606 -0.605174 -0.580367 -0.555533 -0.544196 -0.536155 -0.511221 -0.499119 -0.479782 -0.465382 -0.452375 -0.442411 -0.435582 -0.429267 -0.422056 -0.412935 -0.410271 -0.404773 -0.390449 -0.386443 -0.382428 -0.380183 -0.376518 -0.368174 -0.364851 -0.360124 -0.356564 -0.355128 -0.347949 -0.342104 -0.337517 -0.332137 -0.328677 -0.323783 -0.320097 -0.315886 -0.311613 -0.306637 -0.300506 -0.295291 -0.292342 -0.285856 -0.283631 -0.276677 -0.262977 -0.255190 -0.231667 -0.222956 -0.201557 -0.188179 -0.088013 -0.069911 -0.032712 0.015341 0.064247 0.065772 0.071475 0.076119 0.078028 0.084104 0.093951 0.096834 0.103959 0.104990 0.108233 0.112037 0.115819 0.117167 0.127706 0.128235 0.129896 0.133905 0.136130 0.136739 0.141507 0.145796 0.147739 0.154182 0.158396 0.159934 0.166790 0.173576 0.175292 0.180593 0.182905 0.187580 0.189126 0.192739 0.198578 0.202965 0.205539 0.210128 0.215043 0.217718 0.224046 0.227813 0.230838 0.235334 0.238792 0.243540 0.250672 0.259775 0.261307 0.268739 0.271193 0.280358 0.284632 0.285573 0.298444 0.304939 0.308550 0.310526 0.319484 0.323262 0.331065 0.337658 0.343442 0.346393 0.352605 0.354774 0.365566 0.370021 0.377479 0.380064 0.383549 0.393291 0.396929 0.404482 0.411485 0.414125 0.417947 0.421683 0.433999 0.440088 0.442880 0.448437 0.454806 0.461109 0.464196 0.469414 0.483451 0.489469 0.491051 0.499329 0.505706 0.513550 0.519385 0.529264 0.537087 0.542425 0.547388 0.554068 0.560855 0.575446 0.581994 0.595910 0.598403 0.616211 0.627430 0.631302 0.636036 0.655995 0.667271 0.675554 0.710897 0.729800 0.754061 0.771471 0.778674 0.788448 0.793036 0.812682 0.828460 0.852436 0.852958 0.862458 0.881610 0.883038 0.894338 0.915239 0.928805 0.938641 0.946969 0.947899 0.963951 0.967391 0.979992 0.983915 1.012017 1.013978 1.023511 1.041881 1.047600 1.056831 1.069397 1.080710 1.086625 1.092656 1.110151 1.112457 1.130088 1.138218 1.144471 1.148933 1.168767 1.176433 1.177520 1.197426 1.205120 1.217658 1.239225 1.255791 1.263799 1.280289 1.305677 1.322250 1.332504 1.337900 1.384699 1.406612 1.426922 1.441693 1.472439 1.539788 1.575829 1.649510 1.705193 1.712486 22.362684 22.448249 22.482101 22.532295 22.563630 22.591622 22.600416 22.608506 22.625115 22.627074 22.637452 22.649100 22.671959 22.672773 22.685618 22.711968 22.727140 22.738754 22.752366 22.771345 22.781098 41.551520 41.566297 29.116831 29.117283 15.956302 15.956531 15.955431 15.957990 15.958543 15.956986 15.956306 15.956109 15.956406 15.954702 15.954680 15.956915 15.956213 15.957028 15.952672 15.954398 15.955252 15.955693 15.958111 15.956827 15.955581 2.631707 2.621052 1.307958 1.358174 1.414096 1.414139 1.477316 1.520013 1.473477 1.475379 1.471119 1.464844 1.411397 1.447686 1.415130 1.338286 1.438945 1.487283 1.366010 1.395433 1.190459 1.324132 1.130000 1.193743 1.134195 1.110561 1.127650 1.201428 1.145112 1.083846 1.223263 1.249170 1.200494 1.251174 1.198590 1.212915 1.150007 1.415428 1.355830 1.287429 1.271670 1.387999 1.377150 1.202857 1.447940 1.335658 1.384576 1.369790 1.480560 1.455334 1.336738 1.387607 1.375758 1.411229 1.348604 1.226324 1.515573 1.485432 1.447637 1.245219 2.302305 2.329117 1.815171 2.024398 1.402883 1.650481 1.117552 1.102663 1.153916 1.149308 1.119401 1.115674 1.156786 1.189638 1.115283 1.165234 1.261323 1.256920 1.131523 1.218941 1.205161 1.238296 1.192907 1.202136 1.088838 1.150292 1.310174 1.110283 1.146162 1.318455 1.262531 1.292277 1.289577 1.359190 1.161952 1.309900 1.367498 1.422419 1.166150 1.340100 1.458769 1.219170 1.406059 1.509971 1.384154 1.337611 1.285951 1.494783 1.406205 1.532042 1.411195 1.356386 1.452069 1.565148 1.549194 1.580527 1.683002 1.509038 1.434294 1.730939 1.654402 1.537311 1.562374 1.700386 1.816583 1.695296 1.635206 2.128336 1.786026 1.902112 1.801660 1.728782 1.973502 1.938664 1.963285 2.039923 1.981697 2.255023 2.435180 2.038263 2.166348 2.108635 2.017078 2.073949 2.311297 2.122162 1.963557 2.330988 1.909024 1.970557 2.234509 2.095318 2.295425 2.365013 2.094272 2.119759 1.926136 2.236163 2.478971 2.059818 2.168495 2.174098 2.115245 2.303360 2.111762 2.244083 2.126676 2.071385 2.129268 2.312766 2.260558 2.129935 2.083429 2.040575 2.022233 2.267634 2.073311 2.152533 2.156997 2.360724 2.159813 2.432693 2.367281 2.468874 2.382620 2.573143 2.562449 2.586930 2.585260 2.845135 2.869104 2.870973 2.897168 3.047840 2.964396 2.977343 2.734296 2.961391 2.907686 2.949827 3.041648 2.955846 3.022288 2.964448 2.762011 2.817424 3.013553 2.858131 2.845638 2.749230 2.749615 2.670555 2.700473 2.691583 2.713116 2.798407 2.774982 2.768779 2.764506 2.759859 2.697910 2.775934 2.656722 2.780476 2.795850 2.744874 2.792308 2.846660 2.776301 2.875293 3.088678 2.952055 2.967169 2.926269 3.178819 3.098820 3.281860 3.353685 5.108053 5.099078 57.415006 57.415958 57.404544 57.407350 57.412569 57.407945 57.411980 57.400155 57.395524 57.382739 57.406380 57.402903 57.389518 57.379675 57.398881 57.395493 57.393361 57.393036 57.391744 57.396982 57.407309 105.843313 105.842982 9.611054669123D+02 PT8746.200S Sat Jan 6 08:40:12 2018 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|50 H 1S|2S|51 H 1S|2S 1.13245 0.85920 0.97445 0.84230 1.09947 1.29291 1.01270 0.28633 0.38133 0.28848 1.13244 0.85922 0.97345 0.83994 1.08986 1.35652 0.95841 0.20229 0.44183 0.33979 1.17433 0.81390 0.71646 0.63635 0.87410 0.85118 0.89115 0.03698 0.05553 0.11787 1.17428 0.81389 0.71604 0.60821 0.87278 0.86178 0.89773 0.03964 0.04674 0.06275 1.17434 0.81384 0.72386 0.53516 0.84799 0.87941 0.86191 -0.00016 -0.00843 -0.11200 1.17431 0.81390 0.71809 0.64231 0.86766 0.87376 0.88563 0.03825 0.02804 0.14222 1.17431 0.81374 0.71680 0.60094 0.86949 0.86182 0.86291 0.00602 -0.04265 -0.09007 1.17430 0.81393 0.72145 0.62222 0.86708 0.87720 0.89503 0.03801 0.04836 0.18705 1.17425 0.81416 0.72012 0.64496 0.85468 0.89808 0.92122 0.09156 0.16558 0.28743 1.17426 0.81414 0.72026 0.65755 0.86854 0.89877 0.90588 0.08346 0.17310 0.21992 1.17426 0.81418 0.71880 0.63945 0.89181 0.84190 0.93438 0.13697 0.09153 0.23431 1.17438 0.81386 0.75000 0.51094 0.93972 0.90645 0.76827 0.05972 0.09842 0.24562 1.17437 0.81392 0.74869 0.53376 0.93865 0.90858 0.76799 0.01952 0.11431 0.25345 1.17448 0.81373 0.76283 0.35787 0.94632 0.90102 0.70417 -0.19250 -0.21505 0.16981 1.17422 0.81411 0.71946 0.68581 0.89846 0.88521 0.90737 0.18306 0.15961 0.22494 1.17420 0.81416 0.72188 0.73563 0.93516 0.93150 0.86309 0.24334 0.25719 0.14034 1.17427 0.81414 0.71953 0.65325 0.87152 0.89655 0.90151 0.07814 0.18666 0.20241 1.17419 0.81417 0.72132 0.73088 0.93235 0.92648 0.87101 0.24022 0.24349 0.15399 1.17459 0.81372 0.79464 0.34101 0.82348 0.91952 0.73514 0.09943 0.04970 0.10632 1.17422 0.81409 0.72204 0.66055 0.88444 0.89296 0.91953 0.10929 0.16631 0.23259 1.17433 0.81387 0.74424 0.62807 0.93802 0.91856 0.79042 0.12595 0.23346 0.25642 1.17456 0.81385 0.79397 0.32284 0.87639 0.93996 0.68392 0.03837 0.03862 0.15306 1.17417 0.81419 0.72690 0.71223 0.93545 0.88496 0.93425 0.21939 0.15570 0.25308 0.51351 0.24586 0.51489 0.27296 0.50681 0.27172 0.51118 0.23677 0.51813 0.26931 0.51782 0.24549 0.51596 0.25568 0.51483 0.25888 0.50854 0.23082 0.51771 0.26674 0.52364 0.26345 0.52090 0.25937 0.50873 0.26025 0.51200 0.24832 0.51474 0.23193 0.51545 0.25016 0.51734 0.25052 0.51372 0.26103 0.51625 0.27604 0.51654 0.26776 0.51379 0.24285 0.51543 0.24769 0.50752 0.24673 0.50833 0.25635 0.51429 0.22321 0.50551 0.24506 0.51398 0.24245 0.50686 0.23872 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 50 51 O O C 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 H H -0.169609 -0.193759 -0.167854 -0.093847 0.284077 -0.184176 0.226687 -0.244630 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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 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|50 H 1S|2S|51 H 1S|2S 1.13254 0.85914 0.97623 0.87033 1.11204 1.25002 1.00328 0.32288 0.40269 0.28374 1.13255 0.85914 0.97689 0.86719 1.04762 1.35179 0.96065 0.23732 0.45725 0.34402 1.17434 0.81390 0.71693 0.63058 0.86854 0.85283 0.89343 0.02933 0.05504 0.09402 1.17429 0.81391 0.71606 0.62000 0.86750 0.85678 0.90394 0.04356 0.03796 0.10150 1.17440 0.81385 0.72352 0.55811 0.83756 0.87236 0.85400 0.00652 -0.02641 -0.08212 1.17434 0.81390 0.71851 0.65525 0.85637 0.86752 0.89140 0.03265 0.02996 0.13750 1.17437 0.81375 0.71594 0.61605 0.85817 0.85609 0.85572 0.01299 -0.04619 -0.07411 1.17435 0.81394 0.72149 0.63387 0.85626 0.87064 0.89192 0.03355 0.05236 0.18491 1.17428 0.81417 0.71933 0.65518 0.84693 0.89323 0.92007 0.09456 0.16178 0.27820 1.17428 0.81415 0.72086 0.65785 0.85775 0.89636 0.90604 0.07230 0.17144 0.22093 1.17430 0.81419 0.71978 0.64845 0.89062 0.83059 0.93099 0.15036 0.08890 0.22108 1.17442 0.81393 0.74857 0.53823 0.92545 0.90753 0.75871 0.07164 0.10222 0.25899 1.17442 0.81398 0.75121 0.53651 0.92579 0.90764 0.75580 0.00135 0.11080 0.26275 1.17453 0.81376 0.76159 0.40246 0.91755 0.89662 0.70860 -0.14631 -0.20798 0.14588 1.17424 0.81412 0.71952 0.69597 0.89065 0.88251 0.90792 0.17542 0.15826 0.22185 1.17423 0.81421 0.72189 0.73272 0.92815 0.92897 0.85390 0.23314 0.25467 0.14748 1.17428 0.81416 0.71975 0.65950 0.86137 0.89354 0.90665 0.07484 0.17598 0.20436 1.17423 0.81420 0.72063 0.73855 0.92783 0.92204 0.85886 0.24192 0.24501 0.14979 1.17469 0.81377 0.79335 0.38571 0.81692 0.87185 0.74194 0.10026 0.06004 0.08498 1.17424 0.81411 0.72206 0.66449 0.87374 0.88979 0.92317 0.10455 0.16540 0.23104 1.17438 0.81391 0.74574 0.63073 0.91312 0.91882 0.79185 0.13066 0.21225 0.25369 1.17464 0.81389 0.79269 0.35011 0.84548 0.92927 0.68400 0.03986 0.03200 0.15608 1.17421 0.81423 0.72678 0.72064 0.93200 0.88080 0.92206 0.22539 0.16345 0.23302 0.51652 0.25604 0.51835 0.25505 0.51005 0.27570 0.51516 0.23894 0.51617 0.27699 0.51614 0.24695 0.51561 0.25784 0.51353 0.26500 0.51041 0.22748 0.51567 0.27192 0.51762 0.26172 0.51748 0.26706 0.50931 0.26760 0.51394 0.24668 0.51128 0.23601 0.51084 0.26096 0.51332 0.26336 0.51337 0.26556 0.51583 0.27709 0.51309 0.26989 0.51002 0.24867 0.51209 0.25756 0.50854 0.24476 0.50788 0.26124 0.51117 0.23238 0.50215 0.25404 0.50760 0.25374 0.50569 0.23915 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 50 51 O O C 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 H H -0.212905 -0.234411 -0.128938 -0.135483 0.268214 -0.177394 0.217213 -0.233293 -0.557735 -0.491964 -0.469242 -0.299700 -0.240271 0.533298 -0.640466 -0.789352 -0.484445 -0.793054 0.156485 -0.562592 -0.585157 0.181977 -0.792571 0.227439 0.226600 0.214249 0.245899 0.206847 0.236912 0.226550 0.221465 0.262107 0.212411 0.220659 0.215459 0.223087 0.239386 0.252710 0.228203 0.223320 0.221066 0.207074 0.217021 0.241309 0.230350 0.246699 0.230884 0.256451 0.243806 0.238658 0.255159 0.00000 1.06735296e+00 1.92420082e-01 -1.30203542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7129 0.4891 -0.3309 2.7765 -199.2094 -128.7678 -138.2264 4.8486 -19.6747 -0.8999 -43.8082 26.6334 17.1748 4.8486 -19.6747 -0.8999 171.3149 1.2918 -8.2701 -7.6059 18.7608 -7.1738 0.9035 -4.0209 -2.6141 -6.7519 -12962.8513 -1699.0323 -696.9837 203.6199 -704.7065 31.4119 8.6640 -0.0536 7.3688 -1747.2667 -1762.7842 -406.3629 -5.1928 12.2141 -9.6033 0 -966.157223 8.787E-9 1.463E-5 -32.5703283,19.8012953,12.769033,3.6048139,-14.6276699,-0.6690442 C01 [X(C21H28O2)] 1.067353 0.1924201 -0.1302035 @ -0.000017301 0.000001951 -0.000005692 -0.000042256 0.000010862 0.000008145 -0.000020334 -0.000018409 0.000006102 0.000032729 -0.000003673 0.000015808 0.000029811 -0.000016359 0.000005395 -0.000013361 0.000015150 -0.000013188 0.000016856 0.000005569 -0.000031543 0.000008830 0.000032698 -0.000025575 -0.000000594 0.000012448 -0.000007697 -0.000008634 0.000004685 0.000006788 0.000020351 -0.000033339 0.000008163 -0.000042357 -0.000002034 -0.000007497 0.000017020 0.000017486 -0.000002244 -0.000002368 0.000005369 0.000033285 0.000009343 0.000010071 -0.000016867 -0.000018891 -0.000007841 0.000001215 -0.000024663 0.000001109 0.000008579 -0.000016287 -0.000003967 0.000007016 0.000000023 -0.000006887 0.000018895 0.000063210 -0.000026404 -0.000003344 -0.000014631 0.000009761 -0.000022641 0.000056913 -0.000011073 0.000031389 0.000015085 -0.000040119 -0.000013185 -0.000001355 0.000005535 -0.000000962 -0.000000755 0.000008172 0.000003222 0.000006106 -0.000002800 0.000007392 0.000002011 -0.000015872 0.000006291 0.000003636 -0.000008412 0.000004180 -0.000002764 0.000005852 0.000009318 -0.000001918 -0.000000841 0.000001953 0.000000298 -0.000000950 -0.000003065 -0.000008438 -0.000001982 0.000000466 -0.000012843 0.000004526 -0.000005626 0.000016726 -0.000004931 0.000007377 0.000004288 -0.000002973 0.000000567 -0.000010246 0.000001400 0.000003738 -0.000003233 -0.000000576 0.000001208 0.000001338 -0.000001834 -0.000000048 0.000002801 0.000003414 -0.000002243 -0.000010534 -0.000003894 -0.000002752 0.000004412 0.000004149 -0.000002628 -0.000000105 0.000000977 0.000003420 0.000001627 0.000005470 -0.000000769 0.000006487 0.000005396 -0.000001257 -0.000002684 0.000004368 -0.000005303 -0.000005064 0.000008204 -0.000016385 -0.000026483 0.000019149 -0.000009427 -0.000002381 0.000002144 -0.000006775 -0.000004278 0.000000073 -0.000000074 -0.000007849 0.000004119 0.000006667 0.000002703 0.000005066 0.000000210 284.22349999999983 AuxInfo=1/0/N:23,18,16,15,10,11,9,20,13,17,12,21,19,14,22,4,8,3,6,7,5,1,2/CRV:9.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:51O1O1CCCCCCCCCC3C3C3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s3;s4;s8s9;s5;s6s12;s7;s10s14;s5;s7;s7;s1s8;s17;s14;s2s20s21;s19;s3;s4;s6;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000228863 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,18,16,15,10,11,9,20,13,17,12,21,19,14,22,4,8,3,6,7,5,1,2/CRV:9.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:51O1O1CCCCCCCCCC3C3C3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s3;s4;s8s9;s5;s6s12;s7;s10s14;s5;s7;s7;s1s8;s17;s14;s2s20s21;s19;s3;s4;s6;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25269.inp" -scrdir="/scratch/" chk=000228863-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 000228863 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 16 16 12 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 1 1 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 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 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 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 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| 0.000100 0.000029 0.030087 0.005560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.643808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2006.5784150341 286 664 286 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 51 51 51 1.00e+00 60 F C21H28O2 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 0 0 284.22349999999983 AuxInfo=1/0/N:23,18,16,15,10,11,9,20,13,17,12,21,19,14,22,4,8,3,6,7,5,1,2/CRV:9.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:51O1O1CCCCCCCCCC3C3C3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s3;s4;s8s9;s5;s6s12;s7;s10s14;s5;s7;s7;s1s8;s17;s14;s2s20s21;s19;s3;s4;s6;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6851838 0.1290082 0.1178156 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= 18915 NPrTT= 94962 LenC2= 16651 LenP2D= 52880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 275 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.654120489257 -965.826391647012 -0.172271157754 -965.954281718967 -0.127890071955 -963.359677924785 2.594603794182 -965.757308357032 -2.397630432246 -966.054676833301 -0.297368476270 -966.060029956841 -0.005353123539 -966.140910844436 -0.080880887595 -966.156061575306 -0.015150730870 -966.156758183414 -0.000696608108 -966.156863482738 -0.000105299324 -966.156872307425 -0.000008824687 -966.157205685583 -0.000333378158 -966.157206730470 -0.000001044887 -966.157206269224 0.000000461246 -966.157206924780 -0.000000655556 -966.157206952761 -0.000000027981 -966.157206956205 -0.000000003444 -966.157206956637 -0.000000000432 -966.157206956672 -0.000000000035 -966.157206956679 -0.000000000007 -966.157206957 21 9.611055535167e+02 -6.259135497675e+03 2.325294322167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037024. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.88D+02 1.33D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.91D+02 3.21D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 4.02D-01 4.77D-02. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.38D-04 7.41D-04. 75 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.13D-08 5.83D-06. 4 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 9.21D-13 1.04D-07. 1 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.13D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 692 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.430 -4.129 204.028 -14.857 2.705 164.115 511.670 -22.304 339.999 -64.200 14.770 316.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7318.200S Sat Jan 6 09:11:12 2018 -18.75699 -18.74102 -9.99116 -9.97678 -9.93520 -9.93499 -9.92872 -9.91916 -9.91563 -9.91222 -9.90990 -9.90942 -9.90799 -9.90677 -9.90645 -9.90559 -9.90455 -9.90406 -9.90273 -9.89739 -9.89639 -9.89632 -9.88732 -0.95189 -0.93280 -0.80542 -0.78528 -0.73915 -0.72995 -0.70340 -0.69440 -0.68249 -0.66637 -0.65473 -0.63457 -0.61961 -0.60518 -0.58037 -0.55553 -0.54420 -0.53616 -0.51122 -0.49912 -0.47978 -0.46538 -0.45237 -0.44241 -0.43558 -0.42927 -0.42206 -0.41293 -0.41027 -0.40477 -0.39045 -0.38644 -0.38243 -0.38018 -0.37652 -0.36817 -0.36485 -0.36012 -0.35656 -0.35513 -0.34795 -0.34210 -0.33752 -0.33214 -0.32868 -0.32378 -0.32010 -0.31589 -0.31161 -0.30664 -0.30051 -0.29529 -0.29234 -0.28586 -0.28363 -0.27668 -0.26298 -0.25519 -0.23167 -0.22296 -0.20156 -0.18818 -0.08801 -0.06991 -0.03271 0.01534 0.06425 0.06577 0.07147 0.07612 0.07803 0.08410 0.09395 0.09683 0.10396 0.10499 0.10823 0.11204 0.11582 0.11717 0.12771 0.12823 0.12990 0.13390 0.13613 0.13674 0.14151 0.14580 0.14774 0.15418 0.15840 0.15993 0.16679 0.17358 0.17529 0.18059 0.18291 0.18758 0.18913 0.19274 0.19858 0.20297 0.20554 0.21013 0.21504 0.21772 0.22404 0.22781 0.23084 0.23534 0.23879 0.24354 0.25067 0.25977 0.26131 0.26874 0.27119 0.28036 0.28463 0.28557 0.29844 0.30494 0.30855 0.31053 0.31949 0.32326 0.33107 0.33766 0.34344 0.34639 0.35260 0.35477 0.36556 0.37002 0.37748 0.38006 0.38355 0.39329 0.39693 0.40448 0.41148 0.41413 0.41795 0.42168 0.43400 0.44009 0.44288 0.44844 0.45481 0.46111 0.46420 0.46942 0.48345 0.48947 0.49106 0.49933 0.50571 0.51355 0.51938 0.52927 0.53709 0.54243 0.54739 0.55407 0.56086 0.57545 0.58199 0.59591 0.59841 0.61621 0.62743 0.63130 0.63605 0.65599 0.66727 0.67556 0.71091 0.72981 0.75406 0.77148 0.77868 0.78845 0.79303 0.81268 0.82846 0.85244 0.85296 0.86246 0.88161 0.88304 0.89434 0.91524 0.92881 0.93864 0.94697 0.94790 0.96395 0.96739 0.97999 0.98392 1.01202 1.01397 1.02351 1.04188 1.04760 1.05683 1.06940 1.08071 1.08663 1.09266 1.11015 1.11246 1.13009 1.13822 1.14447 1.14893 1.16877 1.17643 1.17752 1.19743 1.20512 1.21766 1.23922 1.25579 1.26380 1.28029 1.30568 1.32225 1.33251 1.33790 1.38470 1.40661 1.42692 1.44170 1.47244 1.53979 1.57583 1.64951 1.70519 1.71248 22.36269 22.44825 22.48210 22.53230 22.56363 22.59162 22.60042 22.60851 22.62512 22.62707 22.63745 22.64910 22.67196 22.67278 22.68562 22.71197 22.72714 22.73875 22.75237 22.77135 22.78110 41.55152 41.56630 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 50 51 O O C 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 H H -0.212899 -0.234403 -0.128913 -0.135492 0.268179 -0.177269 0.217201 -0.233292 -0.557719 -0.491990 -0.469267 -0.299670 -0.240337 0.533442 -0.640471 -0.789361 -0.484477 -0.793081 0.156478 -0.562607 -0.585169 0.181952 -0.792565 0.227426 0.226590 0.214201 0.245902 0.206851 0.236909 0.226550 0.221467 0.262112 0.212420 0.220648 0.215470 0.223069 0.239381 0.252712 0.228204 0.223325 0.221065 0.207077 0.217021 0.241310 0.230354 0.246703 0.230893 0.256450 0.243806 0.238654 0.255157 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 C C C C C C C C C C C C C C C C C C C C C -0.212899 -0.234403 0.098513 0.091098 0.268179 0.036932 0.217201 0.012611 -0.113960 -0.043973 0.005265 -0.079022 -0.024866 0.533442 -0.178020 -0.085120 -0.056335 -0.104396 0.156478 -0.085011 -0.328718 0.181952 -0.054947 0.00000 -1.06734608e+00 -1.96068846e-01 -1.24910440e-01 3.10430046e+02 -4.12929633e+00 2.04027563e+02 -1.48566080e+01 2.70518124e+00 1.64114568e+02 0.0003 0.0003 0.0007 4.8743 8.8834 18.7714 33.9336 45.5059 62.9915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6762 45.4878 62.9279 72.9055 90.2544 104.8842 116.3637 158.3312 167.7326 174.0330 193.9973 207.8025 217.3792 238.0377 239.0689 257.6053 259.9349 272.3936 285.0488 306.0776 323.2792 345.4005 365.9150 389.3494 409.6558 426.1836 443.5669 446.5451 496.2340 510.4905 519.4652 528.1886 551.3449 572.5844 581.9444 586.9618 624.0667 646.5733 675.8887 679.3227 722.2555 759.7362 765.5899 778.5802 812.7556 832.1702 841.8221 852.5024 883.1647 906.0166 916.2917 925.6609 932.2687 945.3444 951.3749 966.1587 969.4061 977.3464 983.3403 991.3401 1015.2272 1024.6785 1035.0495 1037.8933 1043.4557 1058.1851 1080.2216 1087.4637 1112.2094 1120.7925 1124.6327 1129.8530 1154.0650 1160.2654 1171.5988 1183.1907 1189.4399 1193.6688 1200.3906 1210.9313 1217.8442 1233.0567 1237.2536 1255.4694 1257.3632 1272.1233 1278.8601 1284.8469 1287.4169 1297.1397 1316.5270 1319.3536 1329.9724 1334.3383 1337.4717 1345.1908 1350.2435 1352.9286 1363.9936 1382.9376 1383.4981 1392.8269 1403.3695 1442.3831 1445.6268 1451.1423 1454.3959 1463.0419 1465.0574 1469.9284 1476.0939 1478.0533 1482.4846 1490.8820 1493.4254 1585.1426 1621.5225 1624.1406 1642.7643 2890.9409 2922.2983 2951.8583 2969.8751 2975.2461 2977.8758 2981.2679 2982.4390 2984.7997 2989.7379 2990.9586 2997.7349 3015.0679 3038.6276 3041.3126 3043.4767 3053.6302 3062.3662 3063.7609 3075.6538 3076.8153 3080.2290 3081.9849 3082.4445 3096.4157 3118.0734 3118.7768 3119.8522 6.5467 3.8488 4.1598 4.2309 2.9726 1.1558 3.1830 4.0610 2.7858 3.0038 2.5087 2.7708 1.6745 1.9760 1.8973 1.7387 1.7546 2.7678 2.4229 3.1962 2.7581 3.8030 2.9281 2.8522 3.2956 3.7358 3.5224 3.0953 3.6294 3.4946 3.1475 2.5373 2.8705 3.1168 2.8414 3.5477 3.6970 3.7935 2.3797 3.0533 2.0843 2.1029 3.2922 2.2674 1.9862 2.0811 2.3447 2.1214 1.4625 2.0134 3.2506 1.7986 2.1039 1.6939 1.8563 1.9757 1.5286 2.1002 1.9826 2.1265 2.1772 2.0686 2.0622 1.9977 2.0283 2.4027 2.4988 2.0291 1.9480 2.2186 2.1810 1.8549 1.7059 1.6984 2.0139 2.2542 1.8804 2.1504 1.5333 1.2956 1.4103 1.4694 1.4059 1.4624 1.4758 1.4146 1.8881 1.4325 1.4613 1.3830 1.4399 1.4715 1.5971 1.4829 1.5667 1.8111 1.4756 1.4180 1.2552 1.3728 1.4357 1.2301 1.2456 1.0729 1.0793 1.0565 1.0867 1.0640 1.0825 1.0897 1.0602 1.0737 1.0607 1.0543 1.0813 10.0393 7.2790 7.7395 7.9435 1.0800 1.0813 1.0662 1.0646 1.0633 1.0392 1.0623 1.0572 1.0526 1.0625 1.0594 1.0607 1.0635 1.0945 1.0992 1.1002 1.1014 1.0937 1.0956 1.0983 1.0993 1.1033 1.0905 1.0924 1.0998 1.0956 1.0912 1.1005 0.0044 0.0047 0.0097 0.0132 0.0143 0.0075 0.0254 0.0600 0.0462 0.0536 0.0556 0.0705 0.0466 0.0660 0.0639 0.0680 0.0698 0.1210 0.1160 0.1764 0.1698 0.2673 0.2310 0.2547 0.3259 0.3998 0.4083 0.3637 0.5266 0.5366 0.5004 0.4171 0.5141 0.6021 0.5669 0.7201 0.8483 0.9344 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